Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_dmso_NMR.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-74363.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= 74365. 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=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=-53/1,2,3,8; 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 -2.89112 8.11595 6.73498 F -1.79194 10.94952 2.99747 F 2.39673 9.33483 -0.05386 O 1.18469 8.32299 4.47324 N 1.08522 11.29222 4.95387 N 2.37817 11.06132 5.30232 N 2.1965 12.98871 4.10423 N -0.46464 7.30513 6.52785 N 3.54899 3.96001 12.09107 C 2.99198 12.11012 4.76977 C 1.00294 12.4328 4.23803 C 0.04263 10.32644 5.22187 C 0.05677 9.13413 4.22907 C -1.25797 8.3071 4.4095 C -1.27186 7.0846 3.49293 C -1.41422 7.88392 5.84044 C -2.15768 7.38601 8.09916 C -0.86271 7.01865 7.81669 C 2.79631 4.48171 11.36396 C 0.07268 6.36983 8.73654 C -0.23753 6.20928 10.09676 C 0.64848 5.59087 10.96071 C 1.87978 5.11678 10.47892 C 2.20278 5.27414 9.12238 C 1.30684 5.89345 8.26713 C 0.17506 9.63466 2.79931 C 1.24766 9.24585 1.99528 C 1.34994 9.72834 0.69933 C 0.41975 10.59816 0.15097 C -0.65084 10.99835 0.94366 C -0.75068 10.51456 2.23772 H 4.0595 12.24653 4.87692 H 0.06328 12.81289 3.86003 H 1.01737 7.87193 5.3206 H -2.09867 8.95847 4.15117 H -2.71494 7.25608 9.01566 H -1.17878 6.58115 10.48896 H 0.3992 5.47453 12.00991 H 3.15307 4.90803 8.74857 H 1.55468 6.00964 7.21772 H 1.99646 8.57016 2.38858 H 0.53464 10.95387 -0.86626 H -1.40476 11.68308 0.5726 H -0.91196 10.85468 5.17971 H 0.18193 9.94838 6.23738 H -0.41124 6.4444 3.70079 H -2.18246 6.50032 3.64248 H -1.22939 7.38846 2.44383 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891117 8.115953 6.734985 2 9 0 -1.791939 10.949516 2.997470 3 9 0 2.396727 9.334833 -0.053858 4 8 0 1.184690 8.322988 4.473244 5 7 0 1.085220 11.292217 4.953866 6 7 0 2.378167 11.061315 5.302321 7 7 0 2.196498 12.988708 4.104228 8 7 0 -0.464643 7.305130 6.527849 9 7 0 3.548987 3.960013 12.091066 10 6 0 2.991983 12.110120 4.769771 11 6 0 1.002938 12.432804 4.238032 12 6 0 0.042628 10.326440 5.221875 13 6 0 0.056771 9.134131 4.229065 14 6 0 -1.257972 8.307098 4.409501 15 6 0 -1.271856 7.084601 3.492926 16 6 0 -1.414215 7.883915 5.840442 17 6 0 -2.157677 7.386012 8.099165 18 6 0 -0.862712 7.018645 7.816690 19 6 0 2.796310 4.481708 11.363959 20 6 0 0.072683 6.369829 8.736536 21 6 0 -0.237534 6.209277 10.096763 22 6 0 0.648481 5.590874 10.960708 23 6 0 1.879783 5.116778 10.478917 24 6 0 2.202779 5.274138 9.122376 25 6 0 1.306837 5.893448 8.267135 26 6 0 0.175057 9.634662 2.799313 27 6 0 1.247662 9.245848 1.995279 28 6 0 1.349940 9.728335 0.699329 29 6 0 0.419754 10.598163 0.150966 30 6 0 -0.650838 10.998353 0.943655 31 6 0 -0.750684 10.514558 2.237720 32 1 0 4.059503 12.246528 4.876921 33 1 0 0.063282 12.812891 3.860030 34 1 0 1.017375 7.871931 5.320596 35 1 0 -2.098672 8.958467 4.151172 36 1 0 -2.714941 7.256079 9.015661 37 1 0 -1.178783 6.581150 10.488960 38 1 0 0.399203 5.474534 12.009910 39 1 0 3.153067 4.908025 8.748567 40 1 0 1.554680 6.009635 7.217723 41 1 0 1.996460 8.570163 2.388585 42 1 0 0.534636 10.953873 -0.866256 43 1 0 -1.404761 11.683082 0.572602 44 1 0 -0.911958 10.854680 5.179710 45 1 0 0.181925 9.948384 6.237379 46 1 0 -0.411235 6.444398 3.700793 47 1 0 -2.182460 6.500318 3.642481 48 1 0 -1.229387 7.388459 2.443833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817291 0.000000 3 F 8.691108 5.427958 0.000000 4 O 4.665891 4.235195 4.794530 0.000000 5 N 5.391873 3.496137 5.534320 3.009520 0.000000 6 N 6.204276 4.765986 5.627587 3.100031 1.358841 7 N 7.519870 4.614201 5.539005 4.788410 2.198842 8 N 2.566732 5.244696 7.458284 2.824489 4.558109 9 N 9.350635 12.651962 13.331000 9.091571 10.524780 10 C 7.377418 5.232013 5.596780 4.206733 2.082931 11 C 6.327214 3.398599 5.473609 4.120552 1.349121 12 C 3.972734 2.949888 5.861606 2.424577 1.446220 13 C 4.000796 2.868829 4.884578 1.410595 2.498075 14 C 2.848083 3.043243 5.859577 2.443545 3.833773 15 C 3.767843 3.931098 5.576892 2.920487 5.039264 16 C 1.742208 4.197985 7.167372 2.969229 4.318532 17 C 1.712231 6.233748 9.540036 5.019626 5.972246 18 C 2.547273 6.288091 8.828035 4.131803 5.500329 19 C 8.184251 11.527476 12.412858 8.052000 9.507900 20 C 3.979858 7.575436 9.563653 4.819445 6.289970 21 C 4.688120 8.676751 10.942739 6.173691 7.350874 22 C 6.063127 9.903729 11.764109 7.059685 8.293263 23 C 6.765616 10.172238 11.357754 6.843321 8.324276 24 C 6.302644 9.256466 10.036440 5.652116 7.405585 25 C 4.990975 7.933196 9.070276 4.506794 6.338263 26 C 5.215114 2.374275 3.628540 2.354122 2.866703 27 C 6.393041 3.625748 2.351006 2.644985 3.601007 28 C 7.550860 4.079723 1.348294 4.030477 4.540582 29 C 7.776409 3.621825 2.355075 4.944051 4.898204 30 C 6.845917 2.350032 3.612476 4.794240 4.379731 31 C 5.528124 1.360375 4.068080 3.680519 3.369384 32 H 8.296094 6.281238 5.962833 4.880745 3.124578 33 H 6.249405 2.767313 5.732397 4.668278 2.133843 34 H 4.163695 4.770816 5.738245 0.974398 3.440560 35 H 2.830881 2.321506 6.167053 3.359766 4.028384 36 H 2.443748 7.121238 10.616334 6.081034 6.872395 37 H 4.402276 8.693734 11.468132 6.693941 7.612958 38 H 6.754860 10.770358 12.822890 8.095185 9.170813 39 H 7.132845 9.696794 9.881871 5.815055 7.709323 40 H 4.943149 7.308407 8.040017 3.608415 5.766378 41 H 6.556364 4.514868 2.590456 2.250749 3.849754 42 H 8.807295 4.510138 2.597819 5.987853 5.855889 43 H 7.273832 2.562813 4.511988 5.762855 5.054528 44 H 3.719755 2.354895 6.375544 3.362215 2.056979 45 H 3.612340 3.923699 6.697869 2.599927 2.066213 46 H 4.260309 4.764147 5.507873 2.583168 5.225985 47 H 3.560344 4.512639 6.531948 3.917907 5.946407 48 H 4.658817 3.647479 4.814098 3.289319 5.186232 6 7 8 9 10 6 N 0.000000 7 N 2.276681 0.000000 8 N 4.867485 6.727456 0.000000 9 N 9.893754 12.129969 7.632065 0.000000 10 C 1.326790 1.359287 6.174709 10.969770 0.000000 11 C 2.214712 1.323449 5.804317 11.829653 2.084028 12 C 2.449746 3.602216 3.330346 10.000587 3.476292 13 C 3.202311 4.410417 2.983542 10.038831 4.214777 14 C 4.648048 5.826150 2.474007 10.050395 5.714446 15 C 5.693051 6.874711 3.148171 10.340773 6.713159 16 C 4.976706 6.489268 1.307367 8.893856 6.198526 17 C 6.473335 8.143007 2.311264 7.761363 7.740869 18 C 5.759213 7.666994 1.379001 6.862114 7.075698 19 C 8.955977 11.199666 6.480238 1.169347 10.085349 20 C 6.254529 8.353348 2.458008 5.398590 7.563629 21 C 7.305535 9.369934 3.740270 4.834685 8.580593 22 C 8.058218 10.204686 4.881389 3.514307 9.290870 23 C 7.898294 10.134311 5.088827 2.592947 9.096052 24 C 6.936498 9.203067 4.239297 3.514587 8.142399 25 C 6.053488 8.274298 2.855889 4.836099 7.329276 26 C 3.626856 4.127790 4.442737 11.398321 4.236233 27 C 3.938336 4.399654 5.219441 11.625879 4.352530 28 C 4.901186 4.789575 6.567822 12.956891 4.993766 29 C 5.530493 4.949728 7.231242 14.015103 5.498703 30 C 5.308183 4.696601 6.697596 13.836240 5.398642 31 C 4.413664 4.276816 5.365394 12.591174 4.792145 32 H 2.100616 2.149110 6.900063 10.998675 1.081521 33 H 3.241437 2.154334 6.142589 12.580681 3.146237 34 H 3.467601 5.389925 1.993765 8.218967 4.707943 35 H 5.078307 5.890122 3.324480 10.950914 6.019165 36 H 7.362640 9.005967 3.354915 7.717445 8.611520 37 H 7.721722 9.654746 4.089565 5.638166 8.981866 38 H 8.950987 11.054089 5.843826 3.495926 10.157417 39 H 7.095073 9.369223 4.874990 3.496824 8.229638 40 H 5.465013 7.668979 2.496377 5.650459 6.728612 41 H 3.852453 4.744153 4.979040 10.853661 4.380914 42 H 6.439060 5.622104 8.305701 15.029723 6.256218 43 H 6.088299 5.210193 7.450856 14.726182 6.093435 44 H 3.298887 3.920872 3.823202 10.733280 4.121278 45 H 2.633710 4.225211 2.736643 9.025705 3.837109 46 H 5.626862 7.056276 2.955665 9.604801 6.695148 47 H 6.660111 7.841409 3.453110 10.520514 7.714630 48 H 5.888571 6.771735 4.155835 11.298505 6.747150 11 12 13 14 15 11 C 0.000000 12 C 2.515335 0.000000 13 C 3.431699 1.551603 0.000000 14 C 4.707713 2.535597 1.563678 0.000000 15 C 5.859449 3.902134 2.551024 1.528006 0.000000 16 C 5.394695 2.910489 2.514632 1.500363 2.483949 17 C 7.097038 4.665432 4.789298 3.907875 4.700315 18 C 6.752819 4.300490 4.265183 3.664052 4.343580 19 C 10.826585 8.914530 8.947448 8.912648 9.234619 20 C 7.606680 5.292307 5.287619 4.924113 5.460232 21 C 8.636885 6.387022 6.562870 6.147121 6.741415 22 C 9.598543 7.465042 7.630191 7.343756 7.854087 23 C 9.656176 7.625759 7.650042 7.540654 7.912599 24 C 8.748882 6.738391 6.591615 6.586868 6.858686 25 C 7.686950 5.524785 5.326415 5.223532 5.555319 26 C 3.253444 2.522876 1.519445 2.531542 3.012884 27 C 3.904679 3.609807 2.533871 3.603876 3.641690 28 C 4.467324 4.745547 3.805838 4.752525 4.654818 29 C 4.517756 5.092168 4.348107 5.118483 5.135695 30 C 3.955445 4.385833 3.843170 4.429848 4.711889 31 C 3.279650 3.093528 2.554020 3.137970 3.689413 32 H 3.128173 4.465536 5.111614 6.634239 7.548796 33 H 1.081806 2.835046 3.697229 4.727558 5.893273 34 H 4.687613 2.642819 1.925448 2.489311 3.033289 35 H 4.658170 2.757339 2.163992 1.094437 2.151345 36 H 7.965353 5.605722 5.841316 4.944098 5.710736 37 H 8.836055 6.577327 6.872452 6.320205 7.014743 38 H 10.449120 8.351381 8.605316 8.278639 8.827444 39 H 9.032734 7.174372 6.919026 7.059636 7.206885 40 H 7.102118 4.990442 4.575837 4.590801 4.797809 41 H 4.396309 3.863871 2.732731 3.839874 3.756109 42 H 5.334820 6.140121 5.431585 6.168669 6.102225 43 H 4.449098 5.054815 4.690730 5.112789 5.449035 44 H 2.654065 1.091810 2.191449 2.683863 4.145873 45 H 3.292992 1.092510 2.170713 2.847501 4.224542 46 H 6.176530 4.194035 2.780785 2.165383 1.092583 47 H 6.759869 4.699437 3.506452 2.169666 1.092224 48 H 5.800676 4.238782 2.808670 2.169923 1.093037 16 17 18 19 20 16 C 0.000000 17 C 2.429501 0.000000 18 C 2.226747 1.375385 0.000000 19 C 7.733872 6.605744 5.692768 0.000000 20 C 3.590360 2.532464 1.463572 4.229243 0.000000 21 C 4.722844 3.010324 2.498931 3.714093 1.404361 22 C 5.977447 4.391523 3.769229 2.450720 2.425955 23 C 6.326367 5.207084 4.269172 1.423599 2.805644 24 C 5.537569 4.951823 3.761031 2.450494 2.426256 25 C 4.153904 3.776085 2.485138 3.715085 1.403714 26 C 3.852190 6.211804 5.752789 10.333299 6.776447 27 C 4.870906 7.232755 6.580497 10.623912 7.422709 28 C 6.121559 8.517478 7.930642 11.973029 8.803843 29 C 6.565114 8.951812 8.556927 12.991930 9.576601 30 C 5.853289 8.156034 7.944909 12.764491 9.092619 31 C 4.510007 6.791463 6.584745 11.500638 7.751859 32 H 7.065575 8.524130 7.758943 10.196556 8.082509 33 H 5.513604 7.235602 7.077140 11.540667 8.080436 34 H 2.486567 4.247060 3.239338 7.154052 3.849338 35 H 2.115839 4.250029 4.327416 9.799312 5.695735 36 H 3.488278 1.080459 2.219157 6.601933 2.938400 37 H 4.833357 2.705024 2.726230 4.579808 2.163750 38 H 6.867018 5.048298 4.643253 2.673776 3.409273 39 H 6.178445 5.896282 4.631370 2.673817 3.409660 40 H 3.771494 4.056223 2.687126 4.589932 2.152405 41 H 4.900914 7.160293 6.328222 9.895078 6.988481 42 H 7.629054 10.017832 9.634944 14.020779 10.650844 43 H 6.494913 8.699474 8.632937 13.636795 9.852072 44 H 3.084522 4.701775 4.655239 9.623459 5.808134 45 H 2.639556 3.937732 3.488389 7.937341 4.366208 46 H 2.766998 4.825181 4.180215 8.536077 5.059491 47 H 2.708426 4.543908 4.408449 9.406602 5.572441 48 H 3.437527 5.731013 5.398037 10.209020 6.506236 21 22 23 24 25 21 C 0.000000 22 C 1.383418 0.000000 23 C 2.413012 1.404633 0.000000 24 C 2.789093 2.428092 1.403315 0.000000 25 C 2.415030 2.789322 2.413185 1.384808 0.000000 26 C 8.071943 9.120566 9.071587 7.943988 6.721212 27 C 8.778417 9.700349 9.456263 8.214757 7.111840 28 C 10.159508 11.086322 10.825319 9.566343 8.484097 29 C 10.890970 11.915359 11.783202 10.583507 9.423028 30 C 10.338542 11.457330 11.485564 10.382738 9.139251 31 C 8.975707 10.113894 10.196701 9.142398 7.870317 32 H 9.064198 9.640812 9.325603 8.371710 7.709238 33 H 9.088182 10.144931 10.312104 9.439414 8.297451 34 H 5.210661 6.095094 5.911251 4.754707 3.560937 35 H 6.809694 8.078200 8.403989 7.535889 6.158976 36 H 2.898641 4.227141 5.275340 5.303155 4.311815 37 H 1.085384 2.131217 3.391064 3.874377 3.404078 38 H 2.146023 1.084666 2.159640 3.410410 3.873971 39 H 3.873895 3.410689 2.158458 1.084813 2.147417 40 H 3.397169 3.873822 3.396803 2.142123 1.084523 41 H 8.365436 9.174666 8.797326 7.500019 6.495978 42 H 11.970598 12.986601 12.829421 11.610980 10.470102 43 H 11.046927 12.216528 12.330436 11.277745 10.003922 44 H 6.797943 7.972613 8.294512 7.509238 6.250525 45 H 5.389964 6.443245 6.649645 5.852831 4.672028 46 H 6.402647 7.386330 7.276971 6.131569 4.909867 47 H 6.747236 7.899225 8.071732 7.124822 5.825024 48 H 7.806509 8.904766 8.910109 7.800837 6.525208 26 27 28 29 30 26 C 0.000000 27 C 1.395754 0.000000 28 C 2.408123 1.386629 0.000000 29 C 2.828772 2.432217 1.386560 0.000000 30 C 2.446471 2.789532 2.382384 1.390926 0.000000 31 C 1.395206 2.379451 2.719819 2.394046 1.385147 32 H 5.121252 5.021393 5.579902 6.188661 6.262255 33 H 3.352425 4.195694 4.600001 4.334657 3.508242 34 H 3.189606 3.605331 4.991287 5.874910 5.631613 35 H 2.730312 3.991042 4.939721 5.003271 4.067619 36 H 7.256220 8.303443 9.581059 9.978911 9.133587 37 H 8.383763 9.226639 10.589433 11.205616 10.531061 38 H 10.109006 10.734781 12.121385 12.918458 12.412782 39 H 8.161082 8.249495 9.553894 10.666181 10.605585 40 H 5.879331 6.151525 7.507337 8.501865 8.313576 41 H 2.149271 1.082561 2.147775 3.406718 3.871965 42 H 3.912290 3.407952 2.148888 1.083729 2.164048 43 H 3.413223 3.872915 3.380159 2.164181 1.083944 44 H 2.887271 4.170480 5.143797 5.208409 4.246527 45 H 3.452357 4.429985 5.664157 6.125618 5.460718 46 H 3.366629 3.675437 4.784848 5.526805 5.328952 47 H 4.011600 4.692222 5.617837 5.979509 5.464599 48 H 2.672874 3.128397 3.895028 4.275407 3.951783 31 32 33 34 35 31 C 0.000000 32 H 5.753521 0.000000 33 H 2.928611 4.162285 0.000000 34 H 4.428728 5.346820 5.239908 0.000000 35 H 2.810656 7.018631 4.428927 3.501123 0.000000 36 H 7.772804 9.376931 8.073241 5.288002 5.190488 37 H 9.150843 9.541024 9.182594 5.762049 6.831207 38 H 11.055305 10.494629 10.972004 7.132781 8.951923 39 H 9.437352 8.346550 9.794461 5.009681 8.069875 40 H 7.099962 7.117045 7.731925 2.712182 5.607702 41 H 3.369011 4.895265 4.889076 3.169041 4.475221 42 H 3.388172 6.861467 5.100579 6.928820 6.007540 43 H 2.136793 6.978740 3.773434 6.552485 4.550956 44 H 2.965973 5.171494 2.554846 3.555132 2.462073 45 H 4.145791 4.708282 3.724415 2.418703 3.245507 46 H 4.338434 7.418591 6.388132 2.588926 3.061181 47 H 4.487478 8.573498 6.703675 3.864756 2.511630 48 H 3.169248 7.582421 5.753353 3.682044 2.477012 36 37 38 39 40 36 H 0.000000 37 H 2.232917 0.000000 38 H 4.673042 2.455184 0.000000 39 H 6.325995 4.959157 4.305933 0.000000 40 H 4.797486 4.301098 4.958479 2.472219 0.000000 41 H 8.236641 8.924932 10.232499 7.429560 5.483799 42 H 11.040186 12.288102 13.994183 11.655612 9.530829 43 H 9.622898 11.154144 13.138203 11.555155 9.225179 44 H 5.560144 6.820732 8.792994 8.038898 5.806226 45 H 4.833135 5.591577 7.306481 6.367022 4.284772 46 H 5.849249 6.832792 8.404693 6.367473 4.052485 47 H 5.452135 6.920128 8.816523 7.554824 5.195127 48 H 6.738940 8.085690 9.890664 8.068961 5.695806 41 42 43 44 45 41 H 0.000000 42 H 4.291036 0.000000 43 H 4.955438 2.522562 0.000000 44 H 4.633389 6.217409 4.706862 0.000000 45 H 4.472722 7.183108 6.133225 1.771049 0.000000 46 H 3.469548 6.487524 6.181948 4.678515 4.366237 47 H 4.829067 6.895322 6.073715 4.789334 4.920668 48 H 3.435923 5.175002 4.687862 4.427242 4.789155 46 47 48 46 H 0.000000 47 H 1.773067 0.000000 48 H 1.772166 1.770282 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): 0.2417126 0.0696949 0.0646266 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 3124.8619026331 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= 3.70D-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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3489 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2957 2777. Error on total polarization charges = 0.01019 SCF Done: E(RM06L) = -1795.28976725 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 0.13574589D+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= 1.89D+03 1.17D+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 = 261.5434 Anisotropy = 127.2691 XX= 196.0909 YX= 85.2651 ZX= -108.5830 XY= 55.0558 YY= 308.3233 ZY= 60.0925 XZ= -66.0164 YZ= 39.5445 ZZ= 280.2162 Eigenvalues: 104.9407 333.3001 346.3895 2 F Isotropic = 306.4053 Anisotropy = 124.4302 XX= 318.9612 YX= 48.8989 ZX= 1.9880 XY= 48.4780 YY= 333.6980 ZY= 49.7932 XZ= 10.9212 YZ= 44.9511 ZZ= 266.5566 Eigenvalues: 237.7142 292.1429 389.3587 3 F Isotropic = 301.9564 Anisotropy = 112.2046 XX= 316.1831 YX= 44.9786 ZX= -8.0291 XY= 44.8260 YY= 322.7218 ZY= 53.0352 XZ= -7.5280 YZ= 53.5321 ZZ= 266.9642 Eigenvalues: 223.9560 305.1537 376.7595 4 O Isotropic = 286.2208 Anisotropy = 71.8560 XX= 257.9949 YX= 0.5181 ZX= -10.0322 XY= -12.9117 YY= 279.8047 ZY= -23.1855 XZ= 2.8139 YZ= -30.4867 ZZ= 320.8629 Eigenvalues: 253.9336 270.6041 334.1249 5 N Isotropic = 50.8075 Anisotropy = 124.9089 XX= -6.5523 YX= -55.3089 ZX= 5.2768 XY= -46.1685 YY= 47.5198 ZY= 41.0607 XZ= 6.3944 YZ= 41.3225 ZZ= 111.4551 Eigenvalues: -41.7603 60.1027 134.0801 6 N Isotropic = -16.5573 Anisotropy = 275.8573 XX= -169.1657 YX= -27.6550 ZX= -39.1744 XY= -11.0591 YY= 9.9593 ZY= 91.9383 XZ= -59.7276 YZ= 80.1265 ZZ= 109.5343 Eigenvalues: -177.8040 -39.2155 167.3475 7 N Isotropic = 26.6411 Anisotropy = 306.4867 XX= -100.6211 YX= 4.4678 ZX= -55.2898 XY= -13.9667 YY= 32.4782 ZY= 119.5626 XZ= -45.8362 YZ= 123.2755 ZZ= 148.0662 Eigenvalues: -114.2159 -36.8264 230.9656 8 N Isotropic = -11.1281 Anisotropy = 338.4618 XX= -11.4329 YX= 83.3038 ZX= -2.7666 XY= 88.3291 YY= 132.3439 ZY= 151.7351 XZ= 16.7672 YZ= 113.3028 ZZ= -154.2953 Eigenvalues: -209.5633 -38.3341 214.5131 9 N Isotropic = 16.9226 Anisotropy = 338.9029 XX= 47.3094 YX= -102.9848 ZX= 128.7934 XY= -101.8607 YY= -37.9297 ZY= -95.1951 XZ= 129.1193 YZ= -94.9600 ZZ= 41.3880 Eigenvalues: -107.8855 -84.2047 242.8578 10 C Isotropic = 52.7360 Anisotropy = 95.9903 XX= -14.0690 YX= -0.4133 ZX= -19.4495 XY= -5.5067 YY= 75.5451 ZY= 25.4680 XZ= -18.1369 YZ= 27.0190 ZZ= 96.7318 Eigenvalues: -17.1909 58.6693 116.7295 11 C Isotropic = 59.6081 Anisotropy = 95.5094 XX= 24.9654 YX= 24.3527 ZX= -28.9376 XY= 12.6042 YY= 60.2445 ZY= 41.9836 XZ= -29.6450 YZ= 39.6600 ZZ= 93.6143 Eigenvalues: -3.9087 59.4519 123.2810 12 C Isotropic = 136.0535 Anisotropy = 32.1620 XX= 133.1164 YX= 17.8897 ZX= -8.0105 XY= 15.3884 YY= 146.0053 ZY= 2.4020 XZ= -1.6431 YZ= 8.0116 ZZ= 129.0390 Eigenvalues: 117.5289 133.1368 157.4949 13 C Isotropic = 112.8866 Anisotropy = 21.6555 XX= 118.9687 YX= -6.0951 ZX= 8.6575 XY= -4.4005 YY= 118.4954 ZY= -4.1900 XZ= 10.7054 YZ= -1.8115 ZZ= 101.1957 Eigenvalues: 96.9207 114.4155 127.3236 14 C Isotropic = 147.9279 Anisotropy = 17.5185 XX= 144.9244 YX= 9.3642 ZX= -1.3563 XY= 10.3982 YY= 149.4612 ZY= -4.0324 XZ= -8.7024 YZ= -0.0912 ZZ= 149.3980 Eigenvalues: 136.4625 147.7143 159.6068 15 C Isotropic = 172.0777 Anisotropy = 25.0370 XX= 160.9305 YX= -1.0383 ZX= -0.3455 XY= 2.3122 YY= 174.8929 ZY= 12.8978 XZ= -1.1499 YZ= 8.6394 ZZ= 180.4098 Eigenvalues: 160.7687 166.6954 188.7690 16 C Isotropic = 28.1994 Anisotropy = 110.2326 XX= 12.5950 YX= 33.8484 ZX= -0.7326 XY= 17.7581 YY= 80.5091 ZY= 38.8848 XZ= 24.5836 YZ= 31.3666 ZZ= -8.5060 Eigenvalues: -20.9936 3.9039 101.6878 17 C Isotropic = 81.2745 Anisotropy = 104.3375 XX= 71.4438 YX= 15.0020 ZX= 32.7940 XY= 19.1281 YY= 137.4906 ZY= 20.7141 XZ= 25.0934 YZ= 30.7038 ZZ= 34.8891 Eigenvalues: 17.0780 75.9127 150.8328 18 C Isotropic = 51.7700 Anisotropy = 74.5863 XX= 57.5767 YX= 9.7171 ZX= 16.2545 XY= 13.8513 YY= 86.2622 ZY= 30.7765 XZ= -4.3870 YZ= 31.6715 ZZ= 11.4712 Eigenvalues: 0.1057 53.7101 101.4942 19 C Isotropic = 80.2059 Anisotropy = 298.1118 XX= 106.0067 YX= -88.9078 ZX= 115.0013 XY= -88.6943 YY= 34.5513 ZY= -83.5529 XZ= 115.1364 YZ= -83.5268 ZZ= 100.0597 Eigenvalues: -26.5077 -11.8217 278.9471 20 C Isotropic = 68.8580 Anisotropy = 155.2004 XX= 45.3454 YX= 61.9633 ZX= -11.2154 XY= 66.1704 YY= 133.5857 ZY= 34.1803 XZ= -7.8009 YZ= 36.1931 ZZ= 27.6430 Eigenvalues: -7.8677 42.1169 172.3250 21 C Isotropic = 79.2462 Anisotropy = 146.3685 XX= 36.5830 YX= 60.2818 ZX= 30.1957 XY= 59.9504 YY= 147.2524 ZY= 3.9156 XZ= 33.7049 YZ= 10.6375 ZZ= 53.9030 Eigenvalues: -2.5600 63.4734 176.8252 22 C Isotropic = 71.3608 Anisotropy = 158.2613 XX= 71.3890 YX= 45.6137 ZX= 19.4592 XY= 43.1387 YY= 149.3220 ZY= 31.4783 XZ= 32.7343 YZ= 25.8491 ZZ= -6.6285 Eigenvalues: -16.0796 53.2937 176.8683 23 C Isotropic = 93.6163 Anisotropy = 117.4171 XX= 74.5426 YX= 51.2998 ZX= -22.2426 XY= 51.3885 YY= 139.3588 ZY= 35.8107 XZ= -22.9608 YZ= 34.6770 ZZ= 66.9475 Eigenvalues: 17.3653 91.5892 171.8944 24 C Isotropic = 71.1080 Anisotropy = 159.8087 XX= 21.3407 YX= 66.4449 ZX= 38.3041 XY= 68.8337 YY= 142.3573 ZY= 10.1496 XZ= 24.6303 YZ= 16.7473 ZZ= 49.6259 Eigenvalues: -17.3829 53.0598 177.6471 25 C Isotropic = 78.3728 Anisotropy = 150.0623 XX= 73.5510 YX= 44.1215 ZX= 26.4325 XY= 46.6642 YY= 151.6929 ZY= 21.5725 XZ= 28.1245 YZ= 22.3903 ZZ= 9.8746 Eigenvalues: -0.4075 57.1117 178.4144 26 C Isotropic = 74.3417 Anisotropy = 135.0178 XX= 76.3470 YX= 49.2931 ZX= 27.8903 XY= 55.1215 YY= 113.1362 ZY= 31.1055 XZ= 19.1078 YZ= 41.4434 ZZ= 33.5420 Eigenvalues: 19.1444 39.5271 164.3536 27 C Isotropic = 88.4742 Anisotropy = 134.0960 XX= 71.4876 YX= 69.7769 ZX= 4.5112 XY= 66.4061 YY= 116.0413 ZY= 38.1855 XZ= 13.2480 YZ= 35.5563 ZZ= 77.8939 Eigenvalues: 18.0643 69.4869 177.8715 28 C Isotropic = 46.7430 Anisotropy = 80.0088 XX= 23.3968 YX= 35.0375 ZX= 38.6299 XY= 32.8674 YY= 77.3929 ZY= 0.2405 XZ= 42.2964 YZ= -1.3800 ZZ= 39.4394 Eigenvalues: -17.6818 57.8287 100.0822 29 C Isotropic = 87.9684 Anisotropy = 128.2522 XX= 97.1428 YX= 40.5058 ZX= 27.3543 XY= 43.4337 YY= 126.8143 ZY= 39.7012 XZ= 22.3493 YZ= 41.7317 ZZ= 39.9482 Eigenvalues: 22.7770 67.6584 173.4699 30 C Isotropic = 86.7587 Anisotropy = 129.1596 XX= 74.3745 YX= 65.5716 ZX= 5.6491 XY= 66.7861 YY= 110.0884 ZY= 38.4324 XZ= 10.2915 YZ= 34.8833 ZZ= 75.8133 Eigenvalues: 18.5072 68.9039 172.8651 31 C Isotropic = 51.5076 Anisotropy = 69.6356 XX= 29.3384 YX= 35.3561 ZX= 33.1749 XY= 33.4704 YY= 75.7472 ZY= -4.5686 XZ= 37.9108 YZ= -6.7689 ZZ= 49.4371 Eigenvalues: -9.1875 65.7789 97.9313 32 H Isotropic = 24.1083 Anisotropy = 3.8708 XX= 25.0101 YX= 1.4803 ZX= 0.6164 XY= 2.0214 YY= 24.7851 ZY= -1.3138 XZ= 0.9077 YZ= -1.3626 ZZ= 22.5295 Eigenvalues: 21.2933 24.3427 26.6888 33 H Isotropic = 24.0661 Anisotropy = 7.1690 XX= 20.9872 YX= 1.2479 ZX= 1.9608 XY= 0.7747 YY= 28.7124 ZY= -0.1898 XZ= -0.4059 YZ= -0.2795 ZZ= 22.4987 Eigenvalues: 20.5306 22.8222 28.8454 34 H Isotropic = 26.4291 Anisotropy = 24.6141 XX= 23.6564 YX= -1.8624 ZX= -3.3159 XY= -0.7448 YY= 21.7531 ZY= -14.7372 XZ= -1.6210 YZ= -12.5410 ZZ= 33.8777 Eigenvalues: 12.3606 24.0881 42.8385 35 H Isotropic = 27.9378 Anisotropy = 5.0756 XX= 29.6956 YX= -2.3544 ZX= -2.1868 XY= -1.7366 YY= 27.3889 ZY= -4.5475 XZ= -0.2892 YZ= -3.0223 ZZ= 26.7290 Eigenvalues: 22.5202 29.9717 31.3216 36 H Isotropic = 24.0324 Anisotropy = 6.2691 XX= 25.0755 YX= -2.1152 ZX= -0.0059 XY= -1.3411 YY= 20.6200 ZY= -3.0325 XZ= 1.1742 YZ= -3.0454 ZZ= 26.4018 Eigenvalues: 19.0040 24.8814 28.2118 37 H Isotropic = 23.9128 Anisotropy = 8.7148 XX= 23.5763 YX= -2.3556 ZX= 1.8544 XY= -2.3536 YY= 20.1845 ZY= -2.2687 XZ= 1.2414 YZ= -3.3877 ZZ= 27.9775 Eigenvalues: 18.5808 23.4349 29.7226 38 H Isotropic = 24.0711 Anisotropy = 5.6155 XX= 26.4501 YX= -2.5856 ZX= -0.2347 XY= -2.8531 YY= 22.0724 ZY= -0.8257 XZ= 0.3484 YZ= -1.2580 ZZ= 23.6909 Eigenvalues: 20.5047 23.8939 27.8148 39 H Isotropic = 23.9249 Anisotropy = 6.6886 XX= 22.8596 YX= -1.7569 ZX= 0.9339 XY= -1.4091 YY= 21.5543 ZY= -2.4693 XZ= 0.3447 YZ= -2.0848 ZZ= 27.3607 Eigenvalues: 20.1248 23.2658 28.3839 40 H Isotropic = 23.4582 Anisotropy = 9.6536 XX= 25.0639 YX= -4.4385 ZX= 1.4172 XY= -4.8573 YY= 21.1879 ZY= -3.8273 XZ= 1.1405 YZ= -3.3025 ZZ= 24.1226 Eigenvalues: 17.2453 23.2353 29.8939 41 H Isotropic = 24.7120 Anisotropy = 10.8792 XX= 23.2775 YX= -1.0757 ZX= -4.4938 XY= -0.5725 YY= 21.1719 ZY= -1.4220 XZ= -4.3647 YZ= -0.3453 ZZ= 29.6865 Eigenvalues: 19.9484 22.2228 31.9648 42 H Isotropic = 24.9345 Anisotropy = 3.0054 XX= 25.2262 YX= -2.4290 ZX= -0.6325 XY= -2.3072 YY= 23.3010 ZY= -1.2299 XZ= -0.4652 YZ= -1.1263 ZZ= 26.2762 Eigenvalues: 21.3708 26.4945 26.9381 43 H Isotropic = 24.6748 Anisotropy = 5.4710 XX= 23.8038 YX= -1.4198 ZX= -1.0295 XY= -1.1832 YY= 22.5603 ZY= -1.9294 XZ= -0.3379 YZ= -1.9334 ZZ= 27.6602 Eigenvalues: 21.1232 24.5790 28.3221 44 H Isotropic = 27.0812 Anisotropy = 3.7550 XX= 27.6256 YX= -0.7024 ZX= -0.2980 XY= -1.3771 YY= 28.9397 ZY= -1.3177 XZ= -1.7316 YZ= -1.0356 ZZ= 24.6783 Eigenvalues: 23.9434 27.7157 29.5845 45 H Isotropic = 28.0162 Anisotropy = 8.6207 XX= 25.7493 YX= 4.2906 ZX= -1.8822 XY= 4.1137 YY= 29.2522 ZY= -3.2262 XZ= 0.0398 YZ= -2.3314 ZZ= 29.0472 Eigenvalues: 22.8359 27.4494 33.7634 46 H Isotropic = 30.0599 Anisotropy = 6.4411 XX= 29.6920 YX= -1.4950 ZX= 0.7054 XY= -3.1499 YY= 33.0351 ZY= 1.2881 XZ= 0.2638 YZ= 1.3011 ZZ= 27.4525 Eigenvalues: 26.7432 29.0824 34.3540 47 H Isotropic = 30.7342 Anisotropy = 9.3615 XX= 31.7963 YX= 4.3962 ZX= 0.2772 XY= 5.6272 YY= 31.4049 ZY= 2.4186 XZ= 0.3552 YZ= 1.7569 ZZ= 29.0012 Eigenvalues: 25.9847 29.2426 36.9752 48 H Isotropic = 30.9268 Anisotropy = 6.6653 XX= 27.0763 YX= 3.4963 ZX= -0.2143 XY= 2.9740 YY= 30.3975 ZY= -0.2106 XZ= 1.0369 YZ= 0.6918 ZZ= 35.3066 Eigenvalues: 25.0954 32.3146 35.3703 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 -- -88.59011 -24.54332 -24.53198 -18.99213 -14.28347 Alpha occ. eigenvalues -- -14.21780 -14.21189 -14.19783 -14.18808 -10.15723 Alpha occ. eigenvalues -- -10.15424 -10.15274 -10.14543 -10.13012 -10.12030 Alpha occ. eigenvalues -- -10.11814 -10.11454 -10.11400 -10.11028 -10.10728 Alpha occ. eigenvalues -- -10.10247 -10.09899 -10.09430 -10.09370 -10.09326 Alpha occ. eigenvalues -- -10.08686 -10.08549 -10.08404 -10.08315 -10.07988 Alpha occ. eigenvalues -- -10.06410 -7.94421 -5.85567 -5.85148 -5.84764 Alpha occ. eigenvalues -- -1.21351 -1.20538 -1.04642 -1.01394 -0.94978 Alpha occ. eigenvalues -- -0.87720 -0.87369 -0.84612 -0.84517 -0.81465 Alpha occ. eigenvalues -- -0.79555 -0.78271 -0.76992 -0.74649 -0.73583 Alpha occ. eigenvalues -- -0.72591 -0.70910 -0.70055 -0.64264 -0.63213 Alpha occ. eigenvalues -- -0.61385 -0.59947 -0.59596 -0.59071 -0.57412 Alpha occ. eigenvalues -- -0.56203 -0.55842 -0.53052 -0.52703 -0.51032 Alpha occ. eigenvalues -- -0.50505 -0.49985 -0.49019 -0.48185 -0.46713 Alpha occ. eigenvalues -- -0.45558 -0.44791 -0.43939 -0.43704 -0.42980 Alpha occ. eigenvalues -- -0.42734 -0.42159 -0.41772 -0.41100 -0.40568 Alpha occ. eigenvalues -- -0.40411 -0.40255 -0.39689 -0.39296 -0.38941 Alpha occ. eigenvalues -- -0.38112 -0.37835 -0.37645 -0.37253 -0.35426 Alpha occ. eigenvalues -- -0.35112 -0.34884 -0.34383 -0.33789 -0.33505 Alpha occ. eigenvalues -- -0.33050 -0.32851 -0.32600 -0.31575 -0.31194 Alpha occ. eigenvalues -- -0.30798 -0.30404 -0.28449 -0.27640 -0.26777 Alpha occ. eigenvalues -- -0.26342 -0.25959 -0.25393 -0.25203 -0.24861 Alpha occ. eigenvalues -- -0.23566 -0.22247 -0.21564 Alpha virt. eigenvalues -- -0.09092 -0.06222 -0.04775 -0.04338 -0.02838 Alpha virt. eigenvalues -- -0.02367 -0.01173 0.00051 0.00087 0.01857 Alpha virt. eigenvalues -- 0.05955 0.06820 0.07313 0.08362 0.08988 Alpha virt. eigenvalues -- 0.09705 0.10604 0.11154 0.11366 0.11728 Alpha virt. eigenvalues -- 0.12682 0.12762 0.13057 0.13971 0.14563 Alpha virt. eigenvalues -- 0.14836 0.15022 0.15361 0.15933 0.16119 Alpha virt. eigenvalues -- 0.17059 0.17277 0.17554 0.18451 0.19424 Alpha virt. eigenvalues -- 0.20373 0.20416 0.20927 0.21510 0.22039 Alpha virt. eigenvalues -- 0.22982 0.23877 0.24663 0.24945 0.25900 Alpha virt. eigenvalues -- 0.26706 0.28136 0.28477 0.28613 0.30423 Alpha virt. eigenvalues -- 0.31134 0.31332 0.32185 0.33398 0.34594 Alpha virt. eigenvalues -- 0.36280 0.36969 0.38117 0.38275 0.39067 Alpha virt. eigenvalues -- 0.40473 0.41943 0.43610 0.43710 0.46803 Alpha virt. eigenvalues -- 0.47361 0.48232 0.49023 0.49568 0.50214 Alpha virt. eigenvalues -- 0.50233 0.51027 0.51682 0.52003 0.52884 Alpha virt. eigenvalues -- 0.53309 0.53853 0.54043 0.54554 0.54936 Alpha virt. eigenvalues -- 0.55387 0.55913 0.55967 0.56530 0.57077 Alpha virt. eigenvalues -- 0.57333 0.57614 0.58150 0.58324 0.58659 Alpha virt. eigenvalues -- 0.59006 0.59390 0.60102 0.60585 0.60912 Alpha virt. eigenvalues -- 0.61674 0.61835 0.62909 0.63851 0.64039 Alpha virt. eigenvalues -- 0.64228 0.64820 0.64944 0.65666 0.67568 Alpha virt. eigenvalues -- 0.67863 0.68414 0.69281 0.69910 0.70886 Alpha virt. eigenvalues -- 0.71318 0.71882 0.73040 0.73887 0.74238 Alpha virt. eigenvalues -- 0.75118 0.75488 0.76229 0.76393 0.77167 Alpha virt. eigenvalues -- 0.77345 0.77944 0.78285 0.78681 0.79551 Alpha virt. eigenvalues -- 0.79770 0.80005 0.80297 0.80623 0.81593 Alpha virt. eigenvalues -- 0.82377 0.82584 0.83074 0.83881 0.84294 Alpha virt. eigenvalues -- 0.84475 0.84816 0.85193 0.86150 0.86546 Alpha virt. eigenvalues -- 0.86867 0.87346 0.87695 0.87961 0.89076 Alpha virt. eigenvalues -- 0.90849 0.91309 0.92037 0.92819 0.93477 Alpha virt. eigenvalues -- 0.93915 0.94840 0.95240 0.96671 0.98061 Alpha virt. eigenvalues -- 0.98831 0.99161 1.00290 1.01155 1.01596 Alpha virt. eigenvalues -- 1.02594 1.04008 1.04387 1.06464 1.09027 Alpha virt. eigenvalues -- 1.09649 1.10142 1.11236 1.11762 1.12330 Alpha virt. eigenvalues -- 1.13269 1.13688 1.15874 1.16496 1.17727 Alpha virt. eigenvalues -- 1.18148 1.18452 1.19562 1.19866 1.20446 Alpha virt. eigenvalues -- 1.21143 1.22031 1.23976 1.25183 1.25673 Alpha virt. eigenvalues -- 1.26327 1.27637 1.27861 1.29051 1.29800 Alpha virt. eigenvalues -- 1.30406 1.31734 1.32034 1.33135 1.33263 Alpha virt. eigenvalues -- 1.33686 1.33779 1.34291 1.34986 1.35200 Alpha virt. eigenvalues -- 1.36123 1.37354 1.37674 1.38815 1.39269 Alpha virt. eigenvalues -- 1.41055 1.41493 1.43133 1.43627 1.45555 Alpha virt. eigenvalues -- 1.45906 1.46446 1.47231 1.48053 1.49061 Alpha virt. eigenvalues -- 1.50642 1.51268 1.51778 1.53724 1.54971 Alpha virt. eigenvalues -- 1.56306 1.57044 1.57967 1.60865 1.61576 Alpha virt. eigenvalues -- 1.62936 1.64222 1.65547 1.66830 1.68255 Alpha virt. eigenvalues -- 1.68962 1.72580 1.72958 1.73544 1.74060 Alpha virt. eigenvalues -- 1.74636 1.75400 1.75874 1.77530 1.77998 Alpha virt. eigenvalues -- 1.78595 1.79417 1.80118 1.81116 1.81304 Alpha virt. eigenvalues -- 1.81737 1.82126 1.82808 1.84351 1.85189 Alpha virt. eigenvalues -- 1.85895 1.86124 1.86429 1.88444 1.88587 Alpha virt. eigenvalues -- 1.90038 1.90324 1.90614 1.91596 1.91681 Alpha virt. eigenvalues -- 1.91868 1.91958 1.92679 1.93417 1.94402 Alpha virt. eigenvalues -- 1.95038 1.95807 1.96149 1.96532 1.97145 Alpha virt. eigenvalues -- 1.97499 1.99835 2.00628 2.01422 2.02898 Alpha virt. eigenvalues -- 2.03737 2.04552 2.04854 2.06183 2.07128 Alpha virt. eigenvalues -- 2.07817 2.08222 2.08440 2.09634 2.10646 Alpha virt. eigenvalues -- 2.10849 2.11265 2.13353 2.14585 2.15129 Alpha virt. eigenvalues -- 2.17516 2.17691 2.21004 2.22217 2.23172 Alpha virt. eigenvalues -- 2.24214 2.24326 2.25235 2.26267 2.26493 Alpha virt. eigenvalues -- 2.27124 2.28229 2.28489 2.29759 2.30121 Alpha virt. eigenvalues -- 2.30437 2.32249 2.32658 2.33405 2.33831 Alpha virt. eigenvalues -- 2.35360 2.36539 2.36644 2.37700 2.38256 Alpha virt. eigenvalues -- 2.39755 2.40171 2.41212 2.41569 2.41711 Alpha virt. eigenvalues -- 2.42527 2.44367 2.45438 2.46781 2.47377 Alpha virt. eigenvalues -- 2.47891 2.49239 2.49864 2.50467 2.52108 Alpha virt. eigenvalues -- 2.52577 2.53526 2.54979 2.55522 2.56587 Alpha virt. eigenvalues -- 2.57022 2.58238 2.58503 2.59821 2.60708 Alpha virt. eigenvalues -- 2.61247 2.61892 2.63135 2.63429 2.63926 Alpha virt. eigenvalues -- 2.66081 2.66355 2.66508 2.67488 2.68122 Alpha virt. eigenvalues -- 2.69260 2.70663 2.71318 2.72240 2.73461 Alpha virt. eigenvalues -- 2.74926 2.75805 2.77148 2.78052 2.79141 Alpha virt. eigenvalues -- 2.80881 2.82007 2.83361 2.83789 2.85124 Alpha virt. eigenvalues -- 2.85568 2.86094 2.87443 2.90058 2.92036 Alpha virt. eigenvalues -- 2.92803 2.94551 2.96149 2.97605 2.98693 Alpha virt. eigenvalues -- 3.01084 3.01645 3.06241 3.07854 3.08975 Alpha virt. eigenvalues -- 3.10466 3.11158 3.11736 3.12755 3.16196 Alpha virt. eigenvalues -- 3.19718 3.22605 3.23406 3.24837 3.26456 Alpha virt. eigenvalues -- 3.30712 3.31048 3.31471 3.34729 3.38053 Alpha virt. eigenvalues -- 3.41072 3.42725 3.44231 3.46538 3.48944 Alpha virt. eigenvalues -- 3.50189 3.51554 3.52008 3.52381 3.54405 Alpha virt. eigenvalues -- 3.57631 3.58220 3.66822 3.81486 3.86266 Alpha virt. eigenvalues -- 3.87396 4.02630 4.12756 4.14177 4.16060 Alpha virt. eigenvalues -- 4.17558 4.18840 4.21386 4.21943 4.23001 Alpha virt. eigenvalues -- 4.26430 4.27307 4.34360 4.35079 4.39424 Alpha virt. eigenvalues -- 4.40846 4.45333 4.49784 4.51205 4.52254 Alpha virt. eigenvalues -- 4.53195 4.57335 4.61272 4.72019 4.73505 Alpha virt. eigenvalues -- 4.76731 4.85934 4.93565 5.00237 5.33329 Alpha virt. eigenvalues -- 5.82685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.315003 -0.000059 0.000000 -0.000378 -0.000036 -0.000000 2 F -0.000059 9.166989 0.000000 0.000018 -0.001060 -0.000005 3 F 0.000000 0.000000 9.149737 0.000000 -0.000000 0.000000 4 O -0.000378 0.000018 0.000000 8.284297 -0.001894 0.003875 5 N -0.000036 -0.001060 -0.000000 -0.001894 6.742510 0.274635 6 N -0.000000 -0.000005 0.000000 0.003875 0.274635 6.833593 7 N 0.000000 0.000018 -0.000000 0.000000 -0.084104 -0.068888 8 N -0.077426 -0.000000 0.000000 -0.014048 0.000047 -0.000007 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 -0.000001 -0.000000 0.000174 -0.118274 0.454796 11 C -0.000000 -0.000455 -0.000000 -0.000006 0.370962 -0.105831 12 C 0.000442 -0.000694 0.000000 -0.052934 0.243217 -0.048567 13 C 0.001610 -0.000374 -0.000033 0.212302 -0.047959 -0.001507 14 C -0.059403 -0.006171 0.000000 -0.046764 0.003062 0.000069 15 C 0.001432 -0.000006 -0.000000 -0.003965 -0.000084 0.000000 16 C 0.294850 0.000190 -0.000000 -0.007200 0.000109 -0.000011 17 C 0.306493 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.085452 0.000000 -0.000000 0.000362 -0.000000 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.002428 -0.000000 -0.000000 0.000074 -0.000000 -0.000000 21 C 0.000254 -0.000000 -0.000000 0.000000 0.000000 -0.000000 22 C 0.000004 -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 0.000017 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000037 -0.000000 -0.000000 -0.000077 0.000000 0.000000 26 C -0.000228 -0.054146 0.003263 -0.051152 -0.006205 -0.000338 27 C 0.000002 0.003125 -0.033240 -0.007392 0.000357 0.000361 28 C 0.000000 -0.000093 0.254479 0.000589 -0.000035 -0.000025 29 C 0.000000 0.003049 -0.038734 -0.000006 0.000033 0.000001 30 C -0.000001 -0.041292 0.003168 -0.000065 -0.000029 0.000003 31 C -0.000012 0.244401 0.000137 0.002217 -0.000603 0.000019 32 H -0.000000 -0.000000 -0.000000 0.000001 0.004897 -0.046237 33 H -0.000000 0.003990 -0.000000 -0.000002 -0.043399 0.002818 34 H 0.000840 0.000002 0.000000 0.281088 -0.000196 0.000646 35 H -0.004980 0.012230 -0.000000 0.003340 0.000002 -0.000004 36 H -0.029140 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000024 -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 0.000013 -0.000000 -0.000000 0.000103 0.000000 -0.000001 41 H 0.000001 -0.000017 -0.000802 0.011995 -0.000073 0.000106 42 H -0.000000 -0.000019 -0.000955 0.000000 0.000000 0.000000 43 H 0.000000 -0.000327 -0.000019 0.000000 -0.000000 0.000000 44 H 0.000201 0.007439 -0.000000 0.003313 -0.034155 0.003289 45 H -0.001131 0.000166 -0.000000 -0.003147 -0.031613 0.001392 46 H 0.000068 -0.000004 0.000000 0.010575 -0.000002 -0.000000 47 H 0.001152 -0.000001 0.000000 0.000189 0.000001 0.000000 48 H -0.000203 0.000031 -0.000000 -0.000018 0.000000 -0.000000 7 8 9 10 11 12 1 S 0.000000 -0.077426 -0.000000 -0.000000 -0.000000 0.000442 2 F 0.000018 -0.000000 0.000000 -0.000001 -0.000455 -0.000694 3 F -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O 0.000000 -0.014048 0.000000 0.000174 -0.000006 -0.052934 5 N -0.084104 0.000047 0.000000 -0.118274 0.370962 0.243217 6 N -0.068888 -0.000007 -0.000000 0.454796 -0.105831 -0.048567 7 N 6.793111 0.000000 0.000000 0.446210 0.501608 0.005639 8 N 0.000000 7.008059 -0.000000 -0.000000 -0.000001 -0.004795 9 N 0.000000 -0.000000 6.742417 -0.000000 -0.000000 0.000000 10 C 0.446210 -0.000000 -0.000000 4.743353 -0.132141 0.008358 11 C 0.501608 -0.000001 -0.000000 -0.132141 4.753731 -0.034169 12 C 0.005639 -0.004795 0.000000 0.008358 -0.034169 5.036936 13 C 0.000009 -0.001251 -0.000000 0.000368 -0.004337 0.324273 14 C 0.000000 -0.062526 0.000000 0.000009 0.000049 -0.066508 15 C 0.000000 -0.003716 -0.000000 -0.000000 -0.000001 0.005059 16 C -0.000000 0.395943 0.000000 0.000000 -0.000009 -0.007447 17 C 0.000000 -0.110328 -0.000000 0.000000 0.000000 -0.000075 18 C -0.000000 0.414922 -0.000000 -0.000000 -0.000000 -0.000063 19 C -0.000000 -0.000000 0.882124 0.000000 -0.000000 0.000000 20 C -0.000000 -0.059962 0.000009 0.000000 -0.000000 0.000021 21 C -0.000000 0.004412 -0.000095 -0.000000 0.000000 0.000000 22 C 0.000000 -0.000128 0.000329 -0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 -0.092971 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000574 0.000327 0.000000 0.000000 -0.000000 25 C 0.000000 -0.006771 -0.000093 0.000000 -0.000000 -0.000003 26 C -0.000675 0.000014 0.000000 0.000226 0.003089 -0.073581 27 C -0.000166 0.000003 -0.000000 0.000462 0.000154 0.001805 28 C 0.000024 0.000000 0.000000 -0.000000 0.000011 0.000027 29 C 0.000007 0.000000 0.000000 -0.000005 -0.000099 0.000003 30 C -0.000043 -0.000000 0.000000 -0.000006 0.000168 -0.000104 31 C -0.000123 0.000001 0.000000 0.000009 0.003330 -0.000707 32 H -0.039786 0.000000 -0.000000 0.404418 0.006354 -0.000139 33 H -0.025455 0.000000 0.000000 0.005962 0.387517 0.002311 34 H 0.000001 0.042634 0.000000 -0.000002 0.000010 -0.003755 35 H 0.000000 0.003865 -0.000000 -0.000000 -0.000004 -0.002177 36 H 0.000000 0.003593 0.000000 0.000000 -0.000000 0.000000 37 H -0.000000 0.000006 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000001 0.000714 0.000000 -0.000000 -0.000000 39 H 0.000000 -0.000001 0.000709 0.000000 0.000000 -0.000000 40 H -0.000000 0.008270 -0.000000 0.000000 -0.000000 0.000005 41 H -0.000000 0.000004 -0.000000 0.000050 -0.000020 0.000436 42 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000004 44 H 0.000213 0.000183 0.000000 -0.000288 -0.002453 0.376775 45 H -0.000207 0.001984 -0.000000 -0.000027 0.003272 0.379515 46 H 0.000000 0.003823 -0.000000 -0.000000 -0.000000 0.000353 47 H 0.000000 -0.000062 0.000000 -0.000000 0.000000 -0.000054 48 H -0.000000 0.000067 0.000000 -0.000000 0.000001 0.000028 13 14 15 16 17 18 1 S 0.001610 -0.059403 0.001432 0.294850 0.306493 -0.085452 2 F -0.000374 -0.006171 -0.000006 0.000190 -0.000000 0.000000 3 F -0.000033 0.000000 -0.000000 -0.000000 0.000000 -0.000000 4 O 0.212302 -0.046764 -0.003965 -0.007200 -0.000035 0.000362 5 N -0.047959 0.003062 -0.000084 0.000109 -0.000000 -0.000000 6 N -0.001507 0.000069 0.000000 -0.000011 0.000000 -0.000001 7 N 0.000009 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N -0.001251 -0.062526 -0.003716 0.395943 -0.110328 0.414922 9 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 C 0.000368 0.000009 -0.000000 0.000000 0.000000 -0.000000 11 C -0.004337 0.000049 -0.000001 -0.000009 0.000000 -0.000000 12 C 0.324273 -0.066508 0.005059 -0.007447 -0.000075 -0.000063 13 C 4.874292 0.331416 -0.047503 -0.034619 -0.000022 0.000280 14 C 0.331416 5.160446 0.337996 0.334152 0.002670 0.004586 15 C -0.047503 0.337996 5.018821 -0.056784 0.000002 -0.000001 16 C -0.034619 0.334152 -0.056784 5.167331 -0.058126 -0.073871 17 C -0.000022 0.002670 0.000002 -0.058126 5.478319 0.500358 18 C 0.000280 0.004586 -0.000001 -0.073871 0.500358 4.644790 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000007 20 C -0.000018 -0.000078 0.000003 0.011086 -0.066855 0.388163 21 C -0.000000 0.000003 -0.000000 -0.000060 -0.016958 -0.044504 22 C 0.000000 -0.000000 -0.000000 0.000003 0.000210 0.005950 23 C -0.000000 0.000000 0.000000 0.000000 -0.000002 0.000195 24 C 0.000000 -0.000000 0.000000 -0.000013 -0.000189 0.006263 25 C 0.000006 -0.000021 -0.000003 0.000004 0.009608 -0.045986 26 C 0.312997 -0.052685 -0.008568 0.005971 0.000000 0.000006 27 C -0.036335 -0.000481 0.000454 -0.000105 -0.000000 -0.000000 28 C 0.003838 -0.000017 -0.000007 0.000001 0.000000 -0.000000 29 C -0.000246 0.000009 0.000013 -0.000000 -0.000000 0.000000 30 C 0.006081 -0.000016 -0.000082 -0.000001 0.000000 0.000000 31 C -0.054759 -0.001350 -0.001654 0.000100 0.000000 0.000000 32 H 0.000004 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H -0.000066 -0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.020996 -0.007072 0.000290 -0.005375 0.000311 0.000547 35 H -0.028817 0.378006 -0.033534 -0.038659 0.000060 -0.000006 36 H 0.000001 -0.000040 0.000001 0.002591 0.366946 -0.007366 37 H 0.000000 0.000000 -0.000000 -0.000001 0.003616 -0.007931 38 H 0.000000 0.000000 -0.000000 -0.000000 0.000001 -0.000142 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000002 -0.000125 40 H -0.000016 0.000005 0.000002 -0.000134 0.000297 -0.009177 41 H -0.010190 0.000341 0.000041 -0.000011 0.000000 -0.000000 42 H 0.000008 -0.000000 0.000000 0.000000 0.000000 -0.000000 43 H -0.000123 0.000001 0.000001 -0.000000 0.000000 -0.000000 44 H -0.033162 0.000232 -0.000076 0.000853 -0.000003 -0.000021 45 H -0.034970 -0.005885 -0.000101 0.002666 0.000002 0.000553 46 H -0.006823 -0.034640 0.388484 -0.008791 0.000000 0.000022 47 H 0.004436 -0.030796 0.389310 -0.003922 -0.000057 -0.000016 48 H -0.007438 -0.031188 0.385668 0.005586 0.000001 0.000001 19 20 21 22 23 24 1 S -0.000000 0.002428 0.000254 0.000004 -0.000001 0.000017 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 0.000074 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 -0.059962 0.004412 -0.000128 -0.000006 0.000574 9 N 0.882124 0.000009 -0.000095 0.000329 -0.092971 0.000327 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 0.000021 0.000000 -0.000000 0.000000 -0.000000 13 C 0.000000 -0.000018 -0.000000 0.000000 -0.000000 0.000000 14 C -0.000000 -0.000078 0.000003 -0.000000 0.000000 -0.000000 15 C 0.000000 0.000003 -0.000000 -0.000000 0.000000 0.000000 16 C -0.000000 0.011086 -0.000060 0.000003 0.000000 -0.000013 17 C -0.000000 -0.066855 -0.016958 0.000210 -0.000002 -0.000189 18 C -0.000007 0.388163 -0.044504 0.005950 0.000195 0.006263 19 C 4.651923 0.000659 0.004566 -0.039550 0.269329 -0.039723 20 C 0.000659 4.771763 0.535514 -0.034159 -0.017321 -0.035971 21 C 0.004566 0.535514 4.963340 0.513676 -0.045532 -0.044741 22 C -0.039550 -0.034159 0.513676 4.888750 0.525844 -0.032987 23 C 0.269329 -0.017321 -0.045532 0.525844 4.892030 0.524899 24 C -0.039723 -0.035971 -0.044741 -0.032987 0.524899 4.909189 25 C 0.004214 0.504743 -0.060139 -0.042706 -0.045044 0.497233 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 -0.000598 -0.000005 -0.000000 -0.000000 0.000020 35 H -0.000000 0.000003 -0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.003770 0.001551 0.000056 0.000000 -0.000000 37 H -0.000170 -0.034518 0.372572 -0.027262 0.002414 0.000558 38 H -0.003475 0.001484 -0.024382 0.376052 -0.036280 0.003197 39 H -0.003596 0.001525 0.000420 0.003281 -0.036756 0.376830 40 H -0.000158 -0.035463 0.003818 0.000490 0.002610 -0.031876 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 -0.000037 -0.000002 0.000000 0.000000 0.000000 46 H -0.000000 -0.000006 -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 0.000037 -0.000228 0.000002 0.000000 0.000000 -0.000001 2 F -0.000000 -0.054146 0.003125 -0.000093 0.003049 -0.041292 3 F -0.000000 0.003263 -0.033240 0.254479 -0.038734 0.003168 4 O -0.000077 -0.051152 -0.007392 0.000589 -0.000006 -0.000065 5 N 0.000000 -0.006205 0.000357 -0.000035 0.000033 -0.000029 6 N 0.000000 -0.000338 0.000361 -0.000025 0.000001 0.000003 7 N 0.000000 -0.000675 -0.000166 0.000024 0.000007 -0.000043 8 N -0.006771 0.000014 0.000003 0.000000 0.000000 -0.000000 9 N -0.000093 0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000226 0.000462 -0.000000 -0.000005 -0.000006 11 C -0.000000 0.003089 0.000154 0.000011 -0.000099 0.000168 12 C -0.000003 -0.073581 0.001805 0.000027 0.000003 -0.000104 13 C 0.000006 0.312997 -0.036335 0.003838 -0.000246 0.006081 14 C -0.000021 -0.052685 -0.000481 -0.000017 0.000009 -0.000016 15 C -0.000003 -0.008568 0.000454 -0.000007 0.000013 -0.000082 16 C 0.000004 0.005971 -0.000105 0.000001 -0.000000 -0.000001 17 C 0.009608 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C -0.045986 0.000006 -0.000000 -0.000000 0.000000 0.000000 19 C 0.004214 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C 0.504743 -0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.060139 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 C -0.042706 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.045044 -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.497233 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 C 4.978049 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C -0.000000 5.184472 0.442897 -0.025100 -0.019585 -0.069999 27 C 0.000000 0.442897 5.142900 0.481210 -0.079718 -0.033924 28 C -0.000000 -0.025100 0.481210 4.473373 0.511356 -0.026394 29 C 0.000000 -0.019585 -0.079718 0.511356 5.081195 0.443320 30 C -0.000000 -0.069999 -0.033924 -0.026394 0.443320 5.060499 31 C -0.000000 0.462204 -0.038977 -0.030666 -0.039286 0.522995 32 H 0.000000 0.000004 0.000004 -0.000000 -0.000000 0.000000 33 H -0.000000 -0.001282 -0.000013 0.000025 0.000070 -0.000423 34 H 0.000065 0.006464 0.000213 -0.000005 0.000000 0.000003 35 H 0.000000 -0.008310 -0.000034 0.000008 -0.000012 0.000149 36 H -0.000147 -0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H 0.003675 0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H 0.000500 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 H -0.024823 0.000000 0.000000 -0.000000 0.000000 -0.000000 40 H 0.377220 -0.000001 0.000000 0.000000 -0.000000 0.000000 41 H -0.000000 -0.027632 0.370649 -0.033799 0.004380 -0.000068 42 H -0.000000 0.000229 0.003895 -0.030505 0.371726 -0.024618 43 H 0.000000 0.003497 0.000363 0.001671 -0.022154 0.368491 44 H 0.000000 -0.004125 -0.000255 0.000002 -0.000007 0.000210 45 H -0.000001 0.005007 -0.000037 0.000001 -0.000000 0.000001 46 H -0.000002 -0.001405 0.000419 -0.000002 -0.000000 0.000002 47 H 0.000000 -0.000021 0.000021 0.000001 -0.000000 0.000000 48 H 0.000000 0.007345 -0.000035 -0.000066 -0.000019 -0.000063 31 32 33 34 35 36 1 S -0.000012 -0.000000 -0.000000 0.000840 -0.004980 -0.029140 2 F 0.244401 -0.000000 0.003990 0.000002 0.012230 0.000000 3 F 0.000137 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 O 0.002217 0.000001 -0.000002 0.281088 0.003340 0.000000 5 N -0.000603 0.004897 -0.043399 -0.000196 0.000002 0.000000 6 N 0.000019 -0.046237 0.002818 0.000646 -0.000004 0.000000 7 N -0.000123 -0.039786 -0.025455 0.000001 0.000000 0.000000 8 N 0.000001 0.000000 0.000000 0.042634 0.003865 0.003593 9 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 10 C 0.000009 0.404418 0.005962 -0.000002 -0.000000 0.000000 11 C 0.003330 0.006354 0.387517 0.000010 -0.000004 -0.000000 12 C -0.000707 -0.000139 0.002311 -0.003755 -0.002177 0.000000 13 C -0.054759 0.000004 -0.000066 -0.020996 -0.028817 0.000001 14 C -0.001350 0.000000 -0.000000 -0.007072 0.378006 -0.000040 15 C -0.001654 0.000000 0.000000 0.000290 -0.033534 0.000001 16 C 0.000100 -0.000000 -0.000000 -0.005375 -0.038659 0.002591 17 C 0.000000 -0.000000 -0.000000 0.000311 0.000060 0.366946 18 C 0.000000 0.000000 0.000000 0.000547 -0.000006 -0.007366 19 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 -0.000000 -0.000598 0.000003 -0.003770 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001551 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000056 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.000000 -0.000000 0.000020 0.000000 -0.000000 25 C -0.000000 0.000000 -0.000000 0.000065 0.000000 -0.000147 26 C 0.462204 0.000004 -0.001282 0.006464 -0.008310 -0.000000 27 C -0.038977 0.000004 -0.000013 0.000213 -0.000034 0.000000 28 C -0.030666 -0.000000 0.000025 -0.000005 0.000008 -0.000000 29 C -0.039286 -0.000000 0.000070 0.000000 -0.000012 0.000000 30 C 0.522995 0.000000 -0.000423 0.000003 0.000149 -0.000000 31 C 4.587686 0.000000 -0.001792 -0.000110 0.000329 -0.000000 32 H 0.000000 0.500033 -0.000102 0.000000 0.000000 -0.000000 33 H -0.001792 -0.000102 0.476813 -0.000000 -0.000015 -0.000000 34 H -0.000110 0.000000 -0.000000 0.338358 0.000025 -0.000002 35 H 0.000329 0.000000 -0.000015 0.000025 0.569092 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000003 0.449642 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000524 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000610 -0.000000 -0.000003 41 H 0.003263 -0.000001 0.000000 -0.000251 -0.000020 0.000000 42 H 0.002022 0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.029529 -0.000000 0.000040 -0.000000 0.000005 0.000000 44 H 0.000863 0.000006 0.000387 0.000066 0.000137 0.000000 45 H 0.000081 -0.000010 -0.000091 0.002799 0.000204 -0.000002 46 H 0.000023 -0.000000 0.000000 -0.000113 0.004833 -0.000000 47 H 0.000043 -0.000000 0.000000 -0.000061 -0.003392 0.000000 48 H 0.000536 0.000000 0.000000 -0.000015 -0.003789 -0.000000 37 38 39 40 41 42 1 S -0.000024 -0.000000 -0.000000 0.000013 0.000001 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000019 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000802 -0.000955 4 O 0.000000 -0.000000 -0.000000 0.000103 0.011995 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000073 0.000000 6 N -0.000000 0.000000 0.000000 -0.000001 0.000106 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 8 N 0.000006 0.000001 -0.000001 0.008270 0.000004 0.000000 9 N -0.000000 0.000714 0.000709 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000050 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 -0.000020 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000436 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000016 -0.010190 0.000008 14 C 0.000000 0.000000 -0.000000 0.000005 0.000341 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000002 0.000041 0.000000 16 C -0.000001 -0.000000 -0.000000 -0.000134 -0.000011 0.000000 17 C 0.003616 0.000001 0.000002 0.000297 0.000000 0.000000 18 C -0.007931 -0.000142 -0.000125 -0.009177 -0.000000 -0.000000 19 C -0.000170 -0.003475 -0.003596 -0.000158 -0.000000 0.000000 20 C -0.034518 0.001484 0.001525 -0.035463 -0.000000 -0.000000 21 C 0.372572 -0.024382 0.000420 0.003818 -0.000000 -0.000000 22 C -0.027262 0.376052 0.003281 0.000490 0.000000 -0.000000 23 C 0.002414 -0.036280 -0.036756 0.002610 -0.000000 0.000000 24 C 0.000558 0.003197 0.376830 -0.031876 0.000000 0.000000 25 C 0.003675 0.000500 -0.024823 0.377220 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027632 0.000229 27 C -0.000000 -0.000000 0.000000 0.000000 0.370649 0.003895 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.033799 -0.030505 29 C 0.000000 0.000000 0.000000 -0.000000 0.004380 0.371726 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000068 -0.024618 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003263 0.002022 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 0.000000 -0.000000 0.000610 -0.000251 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 0.000000 36 H 0.000524 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.528712 -0.003755 0.000017 -0.000146 0.000000 -0.000000 38 H -0.003755 0.499755 -0.000136 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000136 0.500763 -0.003744 0.000000 -0.000000 40 H -0.000146 0.000016 -0.003744 0.521561 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.496376 -0.000132 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000132 0.496787 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004026 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 45 H -0.000000 0.000000 0.000000 0.000003 -0.000015 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000042 0.000047 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000201 -0.001131 0.000068 0.001152 -0.000203 2 F -0.000327 0.007439 0.000166 -0.000004 -0.000001 0.000031 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003313 -0.003147 0.010575 0.000189 -0.000018 5 N -0.000000 -0.034155 -0.031613 -0.000002 0.000001 0.000000 6 N 0.000000 0.003289 0.001392 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000213 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000183 0.001984 0.003823 -0.000062 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000027 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002453 0.003272 -0.000000 0.000000 0.000001 12 C 0.000004 0.376775 0.379515 0.000353 -0.000054 0.000028 13 C -0.000123 -0.033162 -0.034970 -0.006823 0.004436 -0.007438 14 C 0.000001 0.000232 -0.005885 -0.034640 -0.030796 -0.031188 15 C 0.000001 -0.000076 -0.000101 0.388484 0.389310 0.385668 16 C -0.000000 0.000853 0.002666 -0.008791 -0.003922 0.005586 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000553 0.000022 -0.000016 0.000001 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -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 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003497 -0.004125 0.005007 -0.001405 -0.000021 0.007345 27 C 0.000363 -0.000255 -0.000037 0.000419 0.000021 -0.000035 28 C 0.001671 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022154 -0.000007 -0.000000 -0.000000 -0.000000 -0.000019 30 C 0.368491 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029529 0.000863 0.000081 0.000023 0.000043 0.000536 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000040 0.000387 -0.000091 0.000000 0.000000 0.000000 34 H -0.000000 0.000066 0.002799 -0.000113 -0.000061 -0.000015 35 H 0.000005 0.000137 0.000204 0.004833 -0.003392 -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 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000047 0.000002 -0.000021 42 H -0.004026 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.492836 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.533512 -0.022094 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022094 0.533548 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553915 -0.027052 -0.027106 47 H 0.000000 -0.000007 0.000001 -0.027052 0.548038 -0.026062 48 H -0.000001 -0.000004 -0.000002 -0.027106 -0.026062 0.554917 Mulliken charges: 1 1 S 0.333627 2 F -0.336925 3 F -0.337001 4 O -0.625430 5 N -0.270111 6 N -0.304181 7 N -0.527394 8 N -0.547373 9 N -0.533471 10 C 0.186349 11 C 0.249286 12 C -0.089436 13 C 0.299641 14 C -0.147411 15 C -0.371492 16 C 0.073707 17 C -0.416245 18 C 0.307671 19 C 0.273862 20 C 0.071282 21 C -0.163709 22 C -0.137853 23 C 0.056592 24 C -0.133607 25 C -0.149538 26 C -0.032649 27 C -0.218583 28 C 0.420100 29 C -0.215289 30 C -0.207962 31 C 0.369305 32 H 0.170554 33 H 0.192707 34 H 0.363564 35 H 0.151468 36 H 0.215567 37 H 0.161713 38 H 0.186448 39 H 0.185632 40 H 0.165653 41 H 0.185369 42 H 0.185589 43 H 0.189274 44 H 0.169004 45 H 0.168178 46 H 0.143359 47 H 0.148307 48 H 0.141853 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.333627 2 F -0.336925 3 F -0.337001 4 O -0.261867 5 N -0.270111 6 N -0.304181 7 N -0.527394 8 N -0.547373 9 N -0.533471 10 C 0.356902 11 C 0.441993 12 C 0.247745 13 C 0.299641 14 C 0.004057 15 C 0.062027 16 C 0.073707 17 C -0.200678 18 C 0.307671 19 C 0.273862 20 C 0.071282 21 C -0.001996 22 C 0.048595 23 C 0.056592 24 C 0.052025 25 C 0.016115 26 C -0.032649 27 C -0.033214 28 C 0.420100 29 C -0.029699 30 C -0.018688 31 C 0.369305 Electronic spatial extent (au): = 100246.9067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9492 Y= 0.8781 Z= -2.2078 Tot= 11.2041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -195.0531 YY= -196.3614 ZZ= -226.3195 XY= -87.4064 XZ= -84.2708 YZ= 8.5956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8582 YY= 9.5500 ZZ= -20.4082 XY= -87.4064 XZ= -84.2708 YZ= 8.5956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.0442 YYY= -5164.7699 ZZZ= -3881.1385 XYY= -904.8468 XXY= -1609.0848 XXZ= -1177.4699 XZZ= -952.6263 YZZ= -1418.3948 YYZ= -1033.7372 XYZ= -508.2023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3619.4615 YYYY= -95815.4182 ZZZZ= -59232.3958 XXXY= -1854.9583 XXXZ= -2390.5950 YYYX= -10644.8988 YYYZ= -25179.6067 ZZZX= -11796.6465 ZZZY= -22538.4712 XXYY= -15344.1384 XXZZ= -10541.6331 YYZZ= -20216.3718 XXYZ= -8046.0875 YYXZ= -4425.5374 ZZXY= -4964.3530 N-N= 3.124861902633D+03 E-N=-1.045194718925D+04 KE= 1.783675250717D+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=dmso)\\gaussian input\\0,1\S,0,-2.891117,8.115953,6.734985\F,0,-1. 791939,10.949516,2.99747\F,0,2.396727,9.334833,-0.053858\O,0,1.18469,8 .322988,4.473244\N,0,1.08522,11.292217,4.953866\N,0,2.378167,11.061315 ,5.302321\N,0,2.196498,12.988708,4.104228\N,0,-0.464643,7.30513,6.5278 49\N,0,3.548987,3.960013,12.091066\C,0,2.991983,12.11012,4.769771\C,0, 1.002938,12.432804,4.238032\C,0,0.042628,10.32644,5.221875\C,0,0.05677 1,9.134131,4.229065\C,0,-1.257972,8.307098,4.409501\C,0,-1.271856,7.08 4601,3.492926\C,0,-1.414215,7.883915,5.840442\C,0,-2.157677,7.386012,8 .099165\C,0,-0.862712,7.018645,7.81669\C,0,2.79631,4.481708,11.363959\ C,0,0.072683,6.369829,8.736536\C,0,-0.237534,6.209277,10.096763\C,0,0. 648481,5.590874,10.960708\C,0,1.879783,5.116778,10.478917\C,0,2.202779 ,5.274138,9.122376\C,0,1.306837,5.893448,8.267135\C,0,0.175057,9.63466 2,2.799313\C,0,1.247662,9.245848,1.995279\C,0,1.34994,9.728335,0.69932 9\C,0,0.419754,10.598163,0.150966\C,0,-0.650838,10.998353,0.943655\C,0 ,-0.750684,10.514558,2.23772\H,0,4.059503,12.246528,4.876921\H,0,0.063 282,12.812891,3.86003\H,0,1.017375,7.871931,5.320596\H,0,-2.098672,8.9 58467,4.151172\H,0,-2.714941,7.256079,9.015661\H,0,-1.178783,6.58115,1 0.48896\H,0,0.399203,5.474534,12.00991\H,0,3.153067,4.908025,8.748567\ H,0,1.55468,6.009635,7.217723\H,0,1.99646,8.570163,2.388585\H,0,0.5346 36,10.953873,-0.866256\H,0,-1.404761,11.683082,0.572602\H,0,-0.911958, 10.85468,5.17971\H,0,0.181925,9.948384,6.237379\H,0,-0.411235,6.444398 ,3.700793\H,0,-2.18246,6.500318,3.642481\H,0,-1.229387,7.388459,2.4438 33\\Version=ES64L-G16RevA.03\HF=-1795.2897672\RMSD=4.458e-09\Dipole=-4 .3077634,0.3454733,-0.8686042\Quadrupole=8.0728205,7.1001665,-15.17298 7,-64.9845114,-62.6532586,6.3906425\PG=C01 [X(C22H17F2N5O1S1)]\\@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 32 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 17.9 seconds. File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 28 13:36:14 2024.