Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_dmso_NMR.com Output=isavuconazole_2113413_M062X_dmso_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-3000.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= 3002. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb ------------------------------------------------------------------- # M062X/6-31G(d,p) nmr=giao nosymm 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=-55/1,2,3,8; 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; ----------------------------------- isavuconazole_2113413_M06L_dmso_NMR ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.65012 5.29976 7.2982 F -1.11186 7.91795 3.84383 F 3.88772 9.62067 3.88455 O 3.11652 5.62434 4.90408 H 3.25794 5.38761 3.96583 N 5.25442 7.45919 0.94959 N 4.34854 6.05471 2.45737 N 4.95074 7.08976 3.08152 N 2.05466 7.54265 8.47938 N -0.39226 9.41467 15.44561 C 4.5539 6.32218 1.18031 C 5.48237 7.91631 2.16922 C 4.93991 7.17436 4.53397 C 3.54056 6.927 5.06347 C 2.41949 8.00486 4.92785 C 1.06391 7.50776 4.59631 C 0.11693 8.35774 4.15566 C 0.34451 9.78919 4.25642 C 1.63188 10.17896 4.20254 C 2.65782 9.34392 4.36557 C 3.07635 7.57767 6.29683 C 2.29761 6.91741 7.3653 C 1.01181 5.52155 8.87339 C 1.32483 6.7647 9.35157 C 0.95356 7.31842 10.66758 C 0.29093 6.53794 11.62455 C -0.05838 7.07218 12.8544 C 0.25715 8.40539 13.1437 C 0.9219 9.19486 12.19919 C 1.26556 8.64987 10.97108 C -0.10261 8.9644 14.41876 H 4.18532 5.67522 0.39752 H 6.0104 8.81998 2.43711 H 0.8354 6.45692 4.72439 H -0.48756 10.42478 4.55431 H 3.70329 8.37209 6.68946 H 0.44918 4.73214 9.34978 H 0.04745 5.50218 11.41479 H -0.57072 6.4647 13.59174 H 1.1639 10.22622 12.43 H 1.77984 9.25189 10.23164 H 5.32626 8.14934 4.81992 H 5.58568 6.39254 4.94271 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.650124 5.299764 7.298196 2 9 0 -1.111858 7.917953 3.843833 3 9 0 3.887723 9.620669 3.884545 4 8 0 3.116518 5.624344 4.904081 5 1 0 3.257944 5.387614 3.965825 6 7 0 5.254421 7.459187 0.949594 7 7 0 4.348540 6.054714 2.457374 8 7 0 4.950739 7.089759 3.081515 9 7 0 2.054660 7.542655 8.479382 10 7 0 -0.392258 9.414669 15.445607 11 6 0 4.553898 6.322177 1.180311 12 6 0 5.482366 7.916313 2.169220 13 6 0 4.939910 7.174363 4.533965 14 6 0 3.540561 6.927004 5.063467 15 6 0 2.419489 8.004863 4.927850 16 6 0 1.063911 7.507758 4.596312 17 6 0 0.116928 8.357743 4.155665 18 6 0 0.344505 9.789186 4.256416 19 6 0 1.631883 10.178959 4.202541 20 6 0 2.657823 9.343919 4.365572 21 6 0 3.076350 7.577668 6.296832 22 6 0 2.297613 6.917408 7.365304 23 6 0 1.011813 5.521548 8.873394 24 6 0 1.324831 6.764700 9.351568 25 6 0 0.953556 7.318422 10.667577 26 6 0 0.290930 6.537940 11.624551 27 6 0 -0.058384 7.072184 12.854396 28 6 0 0.257151 8.405394 13.143702 29 6 0 0.921903 9.194858 12.199190 30 6 0 1.265562 8.649868 10.971082 31 6 0 -0.102610 8.964397 14.418761 32 1 0 4.185322 5.675219 0.397518 33 1 0 6.010402 8.819980 2.437112 34 1 0 0.835402 6.456920 4.724388 35 1 0 -0.487557 10.424776 4.554307 36 1 0 3.703289 8.372089 6.689462 37 1 0 0.449180 4.732143 9.349778 38 1 0 0.047453 5.502183 11.414787 39 1 0 -0.570717 6.464703 13.591745 40 1 0 1.163901 10.226220 12.430002 41 1 0 1.779842 9.251888 10.231644 42 1 0 5.326263 8.149337 4.819923 43 1 0 5.585677 6.392539 4.942709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.139658 0.000000 3 F 5.943911 5.281734 0.000000 4 O 2.826208 4.925843 4.195810 0.000000 5 H 3.701013 5.051007 4.280419 0.977940 0.000000 6 N 7.613068 7.008323 3.892789 4.855435 4.168331 7 N 5.593296 5.933791 3.868489 2.772990 1.977333 8 N 5.646108 6.166208 2.860134 2.972130 2.558292 9 N 2.566985 5.626366 5.365705 4.194072 5.144346 10 N 9.353292 11.720032 12.329592 11.738903 12.701439 11 C 6.848777 6.460777 4.317027 4.052098 3.211229 12 C 6.916560 6.803537 2.896559 4.281334 3.817088 13 C 4.688047 6.136213 2.741032 2.421632 2.518782 14 C 3.348981 4.910651 2.960779 1.379181 1.911652 15 C 3.678046 3.695004 2.419716 2.480582 2.911785 16 C 3.538228 2.338473 3.597905 2.802707 3.115494 17 C 4.645151 1.341853 3.985898 4.126637 4.327088 18 C 5.577811 2.406809 3.566662 5.044743 5.286436 19 C 5.778404 3.573365 2.345554 4.841572 5.065283 20 C 5.096168 4.063999 1.349308 3.786242 4.021479 21 C 2.868048 4.865602 3.263634 2.399342 3.203577 22 C 1.743708 5.002633 4.685270 2.898317 3.849541 23 C 1.714024 5.962317 7.068399 4.493973 5.398822 24 C 2.543264 6.132095 6.679320 4.928559 5.885535 25 C 3.989100 7.154639 7.740749 6.384841 7.345182 26 C 4.700834 8.025698 9.074571 7.347334 8.293522 27 C 6.077156 9.111278 10.125451 8.682382 9.635481 28 C 6.764263 9.412723 10.019478 9.154320 10.116580 29 C 6.302524 8.693599 8.838027 8.413294 9.366990 30 C 4.986098 7.548874 7.618214 7.027683 7.980320 31 C 8.197808 10.674396 11.283756 10.585267 11.547752 32 H 7.361219 6.705748 5.273945 4.631851 3.698048 33 H 7.418496 7.315675 2.691084 4.967151 4.657695 34 H 2.937221 2.588787 4.475635 2.434946 2.754549 35 H 6.193897 2.679307 4.498694 6.012973 6.304609 36 H 3.745027 5.611549 3.075797 3.328962 4.064926 37 H 2.444064 6.549936 8.098768 5.260697 6.107843 38 H 4.422200 8.031145 9.402880 7.198845 8.112177 39 H 6.774805 9.870489 11.138561 9.475094 10.415234 40 H 7.130345 9.177662 8.989479 9.034902 9.971931 41 H 4.923538 7.137608 6.698121 6.582454 7.508521 42 H 5.270285 6.515803 2.260342 3.356433 3.554510 43 H 4.714982 6.956392 3.797839 2.586187 2.717079 6 7 8 9 10 6 N 0.000000 7 N 2.250903 0.000000 8 N 2.184900 1.350375 0.000000 9 N 8.181879 6.613655 6.142423 0.000000 10 N 15.679391 14.228797 13.668343 7.617095 0.000000 11 C 1.355269 1.320832 2.088359 7.811030 15.411899 12 C 1.322275 2.198669 1.340933 7.190753 14.595161 13 C 3.609398 2.432193 1.454952 4.901696 12.349693 14 C 4.488261 2.864514 2.437873 3.775633 11.377362 15 C 4.915396 3.691554 3.263985 3.600016 10.978009 16 C 5.555293 4.180333 4.192465 4.007622 11.111433 17 C 6.122102 5.108295 5.111488 4.807671 11.350734 18 C 6.361701 5.763257 5.466689 5.079860 11.219674 19 C 5.576881 5.237865 4.670617 5.041846 11.449359 20 C 4.686517 4.161564 3.462297 4.531202 11.492396 21 C 5.775031 4.321955 3.753619 2.410104 9.955195 22 C 7.085025 5.388721 5.041788 1.300434 8.874853 23 C 9.194606 7.251436 7.177763 2.308170 7.766710 24 C 9.301460 7.561535 7.250271 1.377887 6.863530 25 C 10.628097 8.973868 8.577768 2.459859 5.388417 26 C 11.808457 10.036675 9.746886 3.743299 4.831437 27 C 13.042238 11.338178 10.981841 4.881295 3.509000 28 C 13.212278 11.681728 11.180710 5.072597 2.595984 29 C 12.179355 10.793763 10.187981 4.224912 3.509211 30 C 10.851679 9.419278 8.846453 2.838515 4.832666 31 C 14.573328 13.090217 12.553237 6.476989 1.158039 32 H 2.151814 2.100872 3.128998 8.564086 16.167335 33 H 2.153131 3.226281 2.128804 7.334063 14.510984 34 H 5.897571 4.200388 4.476105 4.094556 11.189279 35 H 7.399931 6.847073 6.547253 5.493242 10.938456 36 H 6.015437 4.867971 4.027131 2.570944 9.722682 37 H 10.054362 8.028663 8.069294 3.351736 7.732606 38 H 11.851694 9.951879 9.798267 4.099879 5.634572 39 H 13.955114 12.179548 11.888739 5.847293 3.488689 40 H 12.497543 11.269281 10.562752 4.858227 3.489143 41 H 10.071888 8.789733 8.115031 2.463214 5.650657 42 H 3.932037 3.305303 2.070214 4.946018 12.132918 43 H 4.146376 2.796699 2.086458 5.128246 12.457120 11 12 13 14 15 11 C 0.000000 12 C 2.093147 0.000000 13 C 3.481698 2.537078 0.000000 14 C 4.058518 3.622983 1.516488 0.000000 15 C 4.629383 4.122996 2.682797 1.561081 0.000000 16 C 5.025403 5.057711 3.890811 2.586369 1.481426 17 C 5.716902 5.738358 4.980427 3.819998 2.454095 18 C 6.261115 5.853346 5.294533 4.365569 2.817834 19 C 5.704981 4.907156 4.481125 3.867746 2.423446 20 C 4.782459 3.852280 3.153292 2.666039 1.471744 21 C 5.471580 4.789653 2.596769 1.469709 1.577363 22 C 6.610542 6.175739 3.881268 2.616002 2.671815 23 C 8.507109 8.406348 6.082137 4.783870 4.869879 24 C 8.797280 8.378391 6.037046 4.829453 4.722876 25 C 10.196234 9.648299 7.316623 6.184808 5.963609 26 C 11.282801 10.874475 8.502615 7.332073 7.178331 27 C 12.574574 12.065880 9.706851 8.583243 8.357026 28 C 12.881170 12.164758 9.877816 8.846277 8.505078 29 C 11.952380 11.092015 8.887207 7.932154 7.518726 30 C 10.587280 9.787355 7.557409 6.560777 6.186132 31 C 14.280089 13.503396 11.240126 10.244276 9.867071 32 H 1.080355 3.137476 4.463970 4.873783 5.391597 33 H 3.152772 1.080371 2.872421 4.072004 4.445542 34 H 5.138662 5.500271 4.171088 2.766557 2.224153 35 H 7.323349 6.900798 6.326373 5.359047 3.800846 36 H 5.939396 4.879081 2.758613 2.181424 2.210492 37 H 9.279930 9.329111 7.023044 5.722457 5.843480 38 H 11.212713 10.993035 8.606860 7.387231 7.346449 39 H 13.428540 13.008500 10.626100 9.478811 9.293896 40 H 12.381001 11.369629 9.269276 8.414225 7.924217 41 H 9.909855 8.971908 6.838544 5.934246 5.485841 42 H 4.145098 2.665501 1.087021 2.177646 2.912363 43 H 3.901943 3.166197 1.093314 2.117247 3.553105 16 17 18 19 20 16 C 0.000000 17 C 1.346633 0.000000 18 C 2.416193 1.452918 0.000000 19 C 2.759160 2.369412 1.346168 0.000000 20 C 2.442393 2.733633 2.358308 1.332825 0.000000 21 C 2.635634 3.735143 4.064122 3.638579 2.650391 22 C 3.088341 4.139050 4.661215 4.591730 3.875061 23 C 4.716055 5.576898 6.322541 6.625167 6.135171 24 C 4.820028 5.567246 6.005758 6.185784 5.769696 25 C 6.075219 6.647190 6.897724 7.102076 6.835381 26 C 7.136819 7.689357 8.053750 8.375047 8.134401 27 C 8.345371 8.794960 9.026056 9.346852 9.197755 28 C 8.632177 8.989257 8.994796 9.218448 9.148750 29 C 7.789109 8.126933 7.985880 8.088196 8.025036 30 C 6.479411 6.917702 6.872636 6.948774 6.786226 31 C 9.998153 10.283354 10.205559 10.433349 10.432192 32 H 5.543580 6.153977 6.824053 6.425101 5.615876 33 H 5.554444 6.156308 6.029230 4.912738 3.902980 34 H 1.082996 2.110161 3.400584 3.841911 3.432890 35 H 3.304211 2.190192 1.088596 2.162450 3.331259 36 H 3.477738 4.391164 4.382842 3.706788 2.727255 37 H 5.538716 6.343042 7.178229 7.586873 7.140651 38 H 7.179632 7.800891 8.349186 8.740660 8.441824 39 H 9.202053 9.648630 9.951793 10.334616 10.189977 40 H 8.292571 8.547047 8.226173 8.240895 8.248957 41 H 5.942349 6.362570 6.168649 6.101757 5.932126 42 H 4.316164 5.255649 5.274899 4.260161 2.958722 43 H 4.670125 5.864186 6.283159 5.524248 4.197149 21 22 23 24 25 21 C 0.000000 22 C 1.477839 0.000000 23 C 3.889552 2.424055 0.000000 24 C 3.613883 2.216950 1.368232 0.000000 25 C 4.865889 3.587800 2.539930 1.475240 0.000000 26 C 6.101163 4.723553 3.020197 2.507354 1.401437 27 C 7.285857 5.975350 4.404335 3.778576 2.422155 28 C 7.450681 6.306145 5.207841 4.267563 2.792433 29 C 6.488049 5.517772 4.956028 3.765232 2.422365 30 C 5.126127 4.131366 3.775059 2.486000 1.400790 31 C 8.831451 7.726739 6.621650 5.705497 4.230378 32 H 6.296907 7.325061 9.051809 9.462790 10.891214 33 H 5.004941 6.456908 8.791545 8.601654 9.775834 34 H 2.958125 3.053612 4.256794 4.663160 6.006467 35 H 4.883017 5.287770 6.704049 6.300367 7.007019 36 H 1.085502 2.132788 4.487670 3.915044 4.949409 37 H 4.931482 3.482847 1.080119 2.213155 2.946155 38 H 6.298835 4.844006 2.718280 2.735419 2.162885 39 H 8.231376 6.870286 5.065252 4.654267 3.406318 40 H 6.948961 6.155055 5.899706 4.635167 3.406710 41 H 4.468410 3.732799 4.043532 2.677251 2.147342 42 H 2.751395 4.143590 6.476911 6.201974 7.348880 43 H 3.087864 4.117744 6.093369 6.142585 7.422124 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407560 1.400253 0.000000 29 C 2.790618 2.428169 1.399018 0.000000 30 C 2.416023 2.790841 2.407683 1.386854 0.000000 31 C 3.721583 2.455537 1.437946 2.455450 3.722541 32 H 11.914564 13.233834 13.614316 12.740378 11.365465 33 H 11.060249 12.182149 12.161531 11.015059 9.765812 34 H 6.922085 8.202099 8.661165 7.960933 6.634399 35 H 8.105670 8.961894 8.854953 7.870420 6.884673 36 H 6.274026 7.338007 7.316706 6.226569 4.934769 37 H 2.908700 4.244498 5.284270 5.315867 4.317832 38 H 1.084470 2.132740 3.385521 3.875023 3.404201 39 H 2.148872 1.084067 2.156940 3.408940 3.874886 40 H 3.874821 3.409110 2.155683 1.084225 2.150272 41 H 3.394490 3.874147 3.393409 2.147219 1.083365 42 H 8.617084 9.731775 9.749193 8.657083 7.387596 43 H 8.526576 9.742286 9.985042 9.069746 7.752432 31 32 33 34 35 31 C 0.000000 32 H 15.026653 0.000000 33 H 13.451754 4.168979 0.000000 34 H 10.057245 5.527642 6.131583 0.000000 35 H 9.979396 7.853215 7.020068 4.186052 0.000000 36 H 8.635842 6.862508 4.858586 3.969152 5.131822 37 H 6.626540 9.746338 9.768447 4.951591 7.502006 38 H 4.586208 11.769967 11.276666 6.803957 8.460753 39 H 2.674238 14.047449 13.163749 8.978154 9.867339 40 H 2.674212 13.214434 11.194817 8.584406 8.049429 41 H 4.599807 10.737268 8.879128 6.247694 6.224863 42 H 11.057788 5.194292 2.568189 4.800129 6.248894 43 H 11.347538 4.809813 3.514382 4.755725 7.300271 36 37 38 39 40 36 H 0.000000 37 H 5.560190 0.000000 38 H 6.627986 2.240225 0.000000 39 H 8.339470 4.694277 2.459212 0.000000 40 H 6.545234 6.339045 4.959198 4.302041 0.000000 41 H 4.125621 4.793375 4.296660 4.958206 2.482234 42 H 2.485727 7.482161 8.852429 10.703141 8.919193 43 H 3.242399 6.968700 8.564605 10.616601 9.503093 41 42 43 41 H 0.000000 42 H 6.563493 0.000000 43 H 7.115693 1.780087 0.000000 Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.488227 -1.677606 1.574661 2 9 0 -1.705082 2.771526 2.920286 3 9 0 -3.256836 1.337278 -1.920345 4 8 0 -2.239402 -1.659037 0.834968 5 1 0 -3.181412 -1.700496 1.094323 6 7 0 -6.584461 -0.436945 -0.954502 7 7 0 -4.932674 -1.413355 0.222268 8 7 0 -4.495390 -1.074547 -1.009603 9 7 0 1.576359 -0.401702 -0.368904 10 7 0 9.044284 0.773678 -1.300956 11 6 0 -6.189612 -1.007716 0.209572 12 6 0 -5.490458 -0.493086 -1.695054 13 6 0 -3.120987 -1.350339 -1.399269 14 6 0 -2.166274 -0.896525 -0.311926 15 6 0 -1.864192 0.616975 -0.077322 16 6 0 -1.746769 1.054699 1.333079 17 6 0 -1.801429 2.363417 1.645635 18 6 0 -1.711179 3.351718 0.584462 19 6 0 -2.173741 2.959144 -0.617241 20 6 0 -2.405986 1.685157 -0.932586 21 6 0 -0.817706 -0.417185 -0.646054 22 6 0 0.415439 -0.766490 0.089707 23 6 0 2.195261 -1.524918 1.550208 24 6 0 2.602543 -0.824666 0.447563 25 6 0 3.992867 -0.493995 0.081517 26 6 0 5.076177 -0.976711 0.828142 27 6 0 6.377099 -0.653035 0.477723 28 6 0 6.610353 0.162878 -0.636094 29 6 0 5.538505 0.648563 -1.392733 30 6 0 4.240575 0.319063 -1.031941 31 6 0 7.958555 0.501194 -1.004307 32 1 0 -6.835006 -1.129454 1.067369 33 1 0 -5.370082 -0.131955 -2.706141 34 1 0 -1.602346 0.314768 2.110591 35 1 0 -1.120238 4.248423 0.762644 36 1 0 -0.618586 -0.227950 -1.696224 37 1 0 2.792454 -1.954800 2.340917 38 1 0 4.908516 -1.615112 1.688612 39 1 0 7.212080 -1.028848 1.058044 40 1 0 5.726245 1.279230 -2.254451 41 1 0 3.402703 0.689950 -1.609948 42 1 0 -2.932562 -0.858047 -2.349932 43 1 0 -2.991990 -2.429699 -1.516213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3278207 0.0637804 0.0619119 Standard basis: 6-31G(d,p) (6D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 519 symmetry adapted basis functions of A symmetry. 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2866.4444504278 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 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 on. ------------------------------------------------------------------------------ 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= 43. 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= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 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 Petite list 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2890 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2870 1792. Error on total polarization charges = 0.01011 SCF Done: E(RM062X) = -1754.22386771 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 519 NBasis= 519 NAE= 108 NBE= 108 NFC= 0 NFV= 0 NROrb= 519 NOA= 108 NOB= 108 NVA= 411 NVB= 411 **** Warning!!: The largest alpha MO coefficient is 0.10504214D+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= 1.48D-12 3.33D-08 XBig12= 9.22D+01 2.02D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 8.24D-01 3.16D-01. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 1.30D-02 3.96D-02. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 3.57D-04 9.41D-03. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 7.16D-06 5.21D-04. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 8.77D-08 6.45D-05. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 1.39D-09 7.14D-06. 3 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 2.22D-11 9.16D-07. 3 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 3.95D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 27 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 240.4075 Anisotropy = 192.2156 XX= 106.3215 YX= -63.7087 ZX= 62.4001 XY= -91.4597 YY= 335.3084 ZY= 40.0847 XZ= 85.6439 YZ= 56.6416 ZZ= 279.5926 Eigenvalues: 50.7080 301.9632 368.5512 2 F Isotropic = 309.9393 Anisotropy = 149.4933 XX= 409.2826 YX= -3.7224 ZX= -5.0366 XY= 6.9199 YY= 224.1296 ZY= 34.7281 XZ= -6.9779 YZ= 29.4104 ZZ= 296.4056 Eigenvalues: 211.8853 308.3310 409.6015 3 F Isotropic = 247.7319 Anisotropy = 166.5241 XX= 289.4065 YX= 84.3001 ZX= -55.5858 XY= -3.3310 YY= 169.0100 ZY= 8.5364 XZ= -58.7997 YZ= -75.1831 ZZ= 284.7793 Eigenvalues: 154.4054 230.0424 358.7480 4 O Isotropic = 256.5808 Anisotropy = 37.7327 XX= 230.9469 YX= 1.4607 ZX= 9.7759 XY= -1.4878 YY= 272.2289 ZY= 13.8721 XZ= 20.6285 YZ= 6.2312 ZZ= 266.5668 Eigenvalues: 225.0719 262.9347 281.7360 5 H Isotropic = 24.5352 Anisotropy = 21.5049 XX= 37.2936 YX= 1.9804 ZX= -3.7211 XY= 2.8286 YY= 13.9598 ZY= -4.8697 XZ= -4.2742 YZ= -6.2600 ZZ= 22.3521 Eigenvalues: 11.1808 23.5529 38.8718 6 N Isotropic = -15.3996 Anisotropy = 386.0305 XX= -70.9033 YX= 70.2671 ZX= 74.5912 XY= 86.5138 YY= 168.3372 ZY= 120.6616 XZ= 55.8298 YZ= 130.0565 ZZ= -143.6326 Eigenvalues: -199.5831 -88.5696 241.9541 7 N Isotropic = -42.4261 Anisotropy = 331.1772 XX= -90.6684 YX= 51.7106 ZX= 87.0048 XY= 35.2209 YY= 124.2064 ZY= 115.3984 XZ= 93.7326 YZ= 96.6850 ZZ= -160.8164 Eigenvalues: -235.2573 -70.3797 178.3587 8 N Isotropic = 28.1716 Anisotropy = 165.9145 XX= -57.3556 YX= 42.4626 ZX= 62.3962 XY= 33.5812 YY= 115.1610 ZY= 28.5714 XZ= 68.2108 YZ= 22.7339 ZZ= 26.7093 Eigenvalues: -95.2104 40.9439 138.7812 9 N Isotropic = -94.3687 Anisotropy = 460.9973 XX= -364.8930 YX= 15.2098 ZX= -90.3970 XY= -3.2816 YY= 119.9360 ZY= 151.4677 XZ= -56.7641 YZ= 149.8757 ZZ= -38.1490 Eigenvalues: -383.8556 -112.2133 212.9629 10 N Isotropic = -36.7384 Anisotropy = 413.4133 XX= 190.8422 YX= 88.7047 ZX= -94.5522 XY= 88.5456 YY= -157.8624 ZY= -39.0660 XZ= -94.5608 YZ= -39.4470 ZZ= -143.1951 Eigenvalues: -190.8131 -158.2726 238.8704 11 C Isotropic = 36.9237 Anisotropy = 128.0175 XX= 24.7130 YX= 14.9699 ZX= 45.9469 XY= 15.2446 YY= 101.3402 ZY= 41.7242 XZ= 42.5838 YZ= 38.0237 ZZ= -15.2821 Eigenvalues: -48.4895 36.9918 122.2687 12 C Isotropic = 43.2488 Anisotropy = 123.5910 XX= 43.9914 YX= 25.9294 ZX= 8.5641 XY= 30.3112 YY= 94.5229 ZY= 52.5353 XZ= -0.9435 YZ= 52.1219 ZZ= -8.7679 Eigenvalues: -31.4091 35.5127 125.6428 13 C Isotropic = 139.2392 Anisotropy = 26.9830 XX= 155.8900 YX= 2.7266 ZX= 4.8940 XY= 6.0083 YY= 130.0919 ZY= 0.7562 XZ= 1.7651 YZ= 7.2791 ZZ= 131.7358 Eigenvalues: 126.7494 133.7404 157.2279 14 C Isotropic = 116.0020 Anisotropy = 40.0015 XX= 92.7398 YX= -9.9949 ZX= -2.0301 XY= -8.1568 YY= 114.4542 ZY= -0.0215 XZ= 9.1805 YZ= -11.7243 ZZ= 140.8121 Eigenvalues: 89.4090 115.9274 142.6697 15 C Isotropic = 150.0639 Anisotropy = 69.1675 XX= 136.2650 YX= -19.4709 ZX= -26.1606 XY= 26.3080 YY= 124.6878 ZY= -17.3804 XZ= 2.5277 YZ= -17.5141 ZZ= 189.2387 Eigenvalues: 120.2615 133.7546 196.1755 16 C Isotropic = 61.5323 Anisotropy = 170.6786 XX= 170.8323 YX= 9.5983 ZX= -29.9272 XY= 19.0175 YY= 39.2893 ZY= 13.7765 XZ= -22.6612 YZ= 23.9990 ZZ= -25.5246 Eigenvalues: -34.7627 44.0416 175.3180 17 C Isotropic = 24.4430 Anisotropy = 98.5458 XX= 78.4412 YX= -22.4269 ZX= -32.2219 XY= -0.2262 YY= 68.8884 ZY= 12.3759 XZ= -12.9391 YZ= 14.3291 ZZ= -74.0007 Eigenvalues: -78.1949 61.3837 90.1402 18 C Isotropic = 46.7579 Anisotropy = 162.4810 XX= 107.5862 YX= -90.2377 ZX= 17.4798 XY= -73.4959 YY= 12.9724 ZY= 29.9670 XZ= 17.9736 YZ= 53.6681 ZZ= 19.7150 Eigenvalues: -59.8575 45.0525 155.0785 19 C Isotropic = -9.0762 Anisotropy = 136.5024 XX= 65.6978 YX= 35.1815 ZX= 26.7753 XY= -112.1825 YY= -44.8171 ZY= -23.6819 XZ= -95.5166 YZ= -49.3839 ZZ= -48.1092 Eigenvalues: -99.1122 -10.0418 81.9254 20 C Isotropic = 22.3343 Anisotropy = 105.4909 XX= 15.5890 YX= 21.7188 ZX= -115.0544 XY= 44.0857 YY= 49.0920 ZY= 23.3908 XZ= -42.2469 YZ= 9.2614 ZZ= 2.3220 Eigenvalues: -79.2112 53.5526 92.6616 21 C Isotropic = 144.5720 Anisotropy = 23.4914 XX= 135.6436 YX= -2.6039 ZX= 5.8166 XY= -0.1926 YY= 147.6417 ZY= 5.8841 XZ= 25.1464 YZ= -2.4628 ZZ= 150.4306 Eigenvalues: 125.6807 147.8023 160.2329 22 C Isotropic = 17.7792 Anisotropy = 134.5069 XX= -36.9572 YX= 21.9349 ZX= -56.1837 XY= -3.0891 YY= 75.6758 ZY= 52.0515 XZ= -12.9825 YZ= 55.1173 ZZ= 14.6189 Eigenvalues: -63.1731 9.0602 107.4504 23 C Isotropic = 61.4309 Anisotropy = 142.3872 XX= 19.7771 YX= 9.8531 ZX= -34.3498 XY= 18.1952 YY= 123.9221 ZY= 55.8300 XZ= -48.2432 YZ= 65.8034 ZZ= 40.5934 Eigenvalues: -29.3894 57.3263 156.3557 24 C Isotropic = 37.0687 Anisotropy = 107.7416 XX= -26.9209 YX= -4.3173 ZX= -11.6872 XY= 12.7218 YY= 90.9778 ZY= 31.2653 XZ= -38.3587 YZ= 34.0449 ZZ= 47.1492 Eigenvalues: -36.1544 38.4640 108.8964 25 C Isotropic = 45.8463 Anisotropy = 201.7951 XX= -49.8502 YX= -21.5000 ZX= 13.0709 XY= -22.8534 YY= 118.9572 ZY= 84.2110 XZ= 15.2970 YZ= 80.8126 ZZ= 68.4319 Eigenvalues: -59.2869 16.4495 180.3764 26 C Isotropic = 59.4658 Anisotropy = 189.5674 XX= 38.6224 YX= -9.2102 ZX= 1.4461 XY= -7.1295 YY= 104.2030 ZY= 111.1875 XZ= 6.3844 YZ= 110.0799 ZZ= 35.5720 Eigenvalues: -46.6964 39.2497 185.8440 27 C Isotropic = 50.6414 Anisotropy = 200.9747 XX= -22.6503 YX= 23.2373 ZX= -47.4798 XY= 14.9305 YY= 119.2313 ZY= 91.4244 XZ= -35.4813 YZ= 91.6985 ZZ= 55.3432 Eigenvalues: -61.6701 28.9698 184.6245 28 C Isotropic = 72.7873 Anisotropy = 153.2799 XX= -18.6072 YX= -27.7970 ZX= 23.8318 XY= -27.9969 YY= 134.9547 ZY= 53.4186 XZ= 23.0464 YZ= 53.8217 ZZ= 102.0145 Eigenvalues: -32.2241 75.6122 174.9739 29 C Isotropic = 50.1235 Anisotropy = 201.9932 XX= 26.5162 YX= -18.9694 ZX= 14.0786 XY= -9.3201 YY= 99.9469 ZY= 116.9891 XZ= 1.5353 YZ= 116.0366 ZZ= 23.9075 Eigenvalues: -63.0259 28.6109 184.7857 30 C Isotropic = 57.8792 Anisotropy = 195.2647 XX= -7.3762 YX= 15.0428 ZX= -35.5983 XY= 16.3872 YY= 121.7935 ZY= 93.2280 XZ= -36.2508 YZ= 90.8176 ZZ= 59.2202 Eigenvalues: -45.5345 31.1164 188.0557 31 C Isotropic = 72.0198 Anisotropy = 340.2954 XX= 258.7541 YX= 73.7187 ZX= -79.2311 XY= 73.8264 YY= -25.7545 ZY= -27.9340 XZ= -79.2085 YZ= -27.9886 ZZ= -16.9401 Eigenvalues: -49.8604 -32.9635 298.8834 32 H Isotropic = 23.2996 Anisotropy = 4.5696 XX= 26.1932 YX= -0.6435 ZX= -0.2072 XY= -1.1285 YY= 20.8985 ZY= -1.0571 XZ= -0.5106 YZ= -1.2668 ZZ= 22.8072 Eigenvalues: 20.1973 23.3556 26.3460 33 H Isotropic = 23.1302 Anisotropy = 6.9224 XX= 26.2353 YX= -0.3224 ZX= 2.0202 XY= -1.2395 YY= 20.6749 ZY= -0.8545 XZ= 3.1284 YZ= -1.3145 ZZ= 22.4805 Eigenvalues: 20.1257 21.5198 27.7452 34 H Isotropic = 24.7085 Anisotropy = 9.3601 XX= 22.9877 YX= -2.1243 ZX= -0.5486 XY= -1.7511 YY= 25.5410 ZY= 4.5979 XZ= -0.4953 YZ= 5.3944 ZZ= 25.5967 Eigenvalues: 20.1720 23.0049 30.9485 35 H Isotropic = 24.4895 Anisotropy = 2.9137 XX= 23.4813 YX= 0.7105 ZX= 2.4337 XY= -1.5032 YY= 25.4427 ZY= -2.8589 XZ= 0.6730 YZ= 1.2748 ZZ= 24.5446 Eigenvalues: 22.3644 24.6721 26.4320 36 H Isotropic = 27.7223 Anisotropy = 10.6618 XX= 29.4507 YX= -1.5707 ZX= -1.9196 XY= 0.4373 YY= 20.7273 ZY= -1.6639 XZ= -4.0256 YZ= -2.3013 ZZ= 32.9891 Eigenvalues: 20.2921 28.0447 34.8302 37 H Isotropic = 23.2299 Anisotropy = 7.4015 XX= 28.1059 YX= 0.7720 ZX= -0.8813 XY= -0.2073 YY= 19.8760 ZY= -2.4166 XZ= -0.0236 YZ= -2.2418 ZZ= 21.7078 Eigenvalues: 18.2891 23.2364 28.1643 38 H Isotropic = 22.9971 Anisotropy = 10.1124 XX= 29.7317 YX= 0.0637 ZX= 0.5108 XY= -0.1714 YY= 18.8642 ZY= -2.2368 XZ= -0.0405 YZ= -1.9214 ZZ= 20.3954 Eigenvalues: 17.4136 21.8391 29.7387 39 H Isotropic = 23.2900 Anisotropy = 7.0246 XX= 24.5072 YX= 1.8914 ZX= -2.3668 XY= 1.6312 YY= 21.7592 ZY= -2.9867 XZ= -1.8582 YZ= -2.9636 ZZ= 23.6037 Eigenvalues: 19.5594 22.3376 27.9731 40 H Isotropic = 23.2508 Anisotropy = 7.7756 XX= 28.1653 YX= -0.7494 ZX= 1.4778 XY= -0.2384 YY= 20.2204 ZY= -1.2405 XZ= 0.9354 YZ= -1.2989 ZZ= 21.3668 Eigenvalues: 19.3935 21.9244 28.4345 41 H Isotropic = 22.6035 Anisotropy = 10.1991 XX= 26.9950 YX= 1.9322 ZX= -2.4676 XY= 2.7402 YY= 19.2530 ZY= -4.0347 XZ= -2.6568 YZ= -3.6924 ZZ= 21.5625 Eigenvalues: 16.3625 22.0451 29.4029 42 H Isotropic = 26.9098 Anisotropy = 6.3741 XX= 26.1361 YX= 0.1264 ZX= 0.1380 XY= -0.3967 YY= 23.9958 ZY= -2.0138 XZ= 2.0129 YZ= -1.0092 ZZ= 30.5975 Eigenvalues: 23.6621 25.9082 31.1592 43 H Isotropic = 26.8682 Anisotropy = 6.9142 XX= 26.2221 YX= -0.5477 ZX= 0.4657 XY= -2.0217 YY= 29.3936 ZY= 2.8349 XZ= 0.5251 YZ= 4.1609 ZZ= 24.9890 Eigenvalues: 22.7307 26.3963 31.4777 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.97198 -25.28316 -25.27259 -19.67272 -14.86770 Alpha occ. eigenvalues -- -14.80777 -14.77791 -14.77428 -14.76557 -10.66234 Alpha occ. eigenvalues -- -10.66006 -10.64813 -10.63904 -10.62913 -10.61966 Alpha occ. eigenvalues -- -10.61116 -10.61038 -10.60731 -10.60166 -10.60105 Alpha occ. eigenvalues -- -10.60041 -10.59143 -10.58923 -10.58587 -10.57892 Alpha occ. eigenvalues -- -10.57815 -10.57740 -10.57105 -10.56707 -10.54458 Alpha occ. eigenvalues -- -8.31736 -6.23703 -6.23474 -6.23291 -1.37971 Alpha occ. eigenvalues -- -1.37192 -1.21865 -1.19223 -1.09373 -1.02851 Alpha occ. eigenvalues -- -1.02528 -1.01283 -0.98539 -0.96426 -0.95075 Alpha occ. eigenvalues -- -0.90811 -0.90516 -0.86456 -0.86134 -0.85396 Alpha occ. eigenvalues -- -0.84549 -0.81327 -0.74896 -0.73328 -0.72790 Alpha occ. eigenvalues -- -0.71555 -0.70891 -0.70680 -0.69430 -0.66291 Alpha occ. eigenvalues -- -0.65017 -0.64014 -0.63920 -0.63526 -0.61702 Alpha occ. eigenvalues -- -0.61391 -0.59741 -0.59415 -0.57630 -0.56877 Alpha occ. eigenvalues -- -0.56726 -0.56297 -0.54926 -0.53859 -0.53560 Alpha occ. eigenvalues -- -0.53098 -0.52158 -0.51328 -0.50831 -0.50749 Alpha occ. eigenvalues -- -0.50412 -0.49132 -0.49065 -0.47883 -0.47777 Alpha occ. eigenvalues -- -0.47180 -0.46388 -0.45413 -0.44755 -0.44532 Alpha occ. eigenvalues -- -0.44004 -0.43134 -0.42236 -0.42077 -0.40293 Alpha occ. eigenvalues -- -0.40105 -0.39187 -0.36724 -0.36353 -0.35761 Alpha occ. eigenvalues -- -0.35583 -0.34695 -0.33962 -0.33239 -0.32606 Alpha occ. eigenvalues -- -0.30812 -0.28491 -0.26762 Alpha virt. eigenvalues -- -0.06699 -0.03395 0.00155 0.01937 0.03735 Alpha virt. eigenvalues -- 0.04800 0.06546 0.07756 0.07818 0.08712 Alpha virt. eigenvalues -- 0.09758 0.11466 0.12922 0.14241 0.14967 Alpha virt. eigenvalues -- 0.15256 0.15918 0.16717 0.17512 0.17990 Alpha virt. eigenvalues -- 0.18395 0.19193 0.19479 0.20391 0.20700 Alpha virt. eigenvalues -- 0.20783 0.21768 0.22507 0.23082 0.23489 Alpha virt. eigenvalues -- 0.24108 0.24452 0.24970 0.25651 0.27249 Alpha virt. eigenvalues -- 0.28065 0.28631 0.29225 0.29438 0.29795 Alpha virt. eigenvalues -- 0.31290 0.32086 0.33425 0.34311 0.34439 Alpha virt. eigenvalues -- 0.36256 0.36762 0.37068 0.38931 0.39646 Alpha virt. eigenvalues -- 0.40112 0.40917 0.42213 0.43522 0.44270 Alpha virt. eigenvalues -- 0.44922 0.47079 0.47719 0.49806 0.51072 Alpha virt. eigenvalues -- 0.51644 0.52772 0.53929 0.54113 0.54266 Alpha virt. eigenvalues -- 0.55261 0.55881 0.56193 0.56756 0.57362 Alpha virt. eigenvalues -- 0.58047 0.58122 0.58601 0.59202 0.59388 Alpha virt. eigenvalues -- 0.60119 0.60418 0.60741 0.61547 0.61988 Alpha virt. eigenvalues -- 0.62503 0.62800 0.63247 0.63775 0.63961 Alpha virt. eigenvalues -- 0.64704 0.64816 0.65038 0.66480 0.66806 Alpha virt. eigenvalues -- 0.67618 0.68094 0.69482 0.69749 0.69787 Alpha virt. eigenvalues -- 0.70107 0.70574 0.71161 0.71756 0.72485 Alpha virt. eigenvalues -- 0.72876 0.73762 0.74773 0.75235 0.75606 Alpha virt. eigenvalues -- 0.77086 0.77352 0.78539 0.78912 0.80375 Alpha virt. eigenvalues -- 0.80982 0.81199 0.82173 0.82630 0.82989 Alpha virt. eigenvalues -- 0.83468 0.84018 0.84421 0.84696 0.86595 Alpha virt. eigenvalues -- 0.87133 0.87387 0.87605 0.88202 0.88919 Alpha virt. eigenvalues -- 0.89175 0.89373 0.89990 0.90520 0.90783 Alpha virt. eigenvalues -- 0.91207 0.91526 0.92070 0.92955 0.93532 Alpha virt. eigenvalues -- 0.94237 0.95475 0.95622 0.96200 0.97379 Alpha virt. eigenvalues -- 0.97816 0.98193 0.99173 1.00437 1.01357 Alpha virt. eigenvalues -- 1.02348 1.03047 1.03766 1.04599 1.05184 Alpha virt. eigenvalues -- 1.05801 1.07104 1.07546 1.08723 1.09133 Alpha virt. eigenvalues -- 1.11645 1.13892 1.14565 1.15447 1.15863 Alpha virt. eigenvalues -- 1.18006 1.18836 1.19080 1.20909 1.21918 Alpha virt. eigenvalues -- 1.23642 1.24013 1.25270 1.26731 1.27683 Alpha virt. eigenvalues -- 1.28488 1.29189 1.30084 1.30989 1.32184 Alpha virt. eigenvalues -- 1.33372 1.34410 1.35953 1.36893 1.37403 Alpha virt. eigenvalues -- 1.38497 1.38742 1.39587 1.40179 1.41076 Alpha virt. eigenvalues -- 1.42135 1.43046 1.43519 1.43732 1.44163 Alpha virt. eigenvalues -- 1.44459 1.45563 1.46891 1.47360 1.48062 Alpha virt. eigenvalues -- 1.48666 1.49322 1.49777 1.51261 1.52614 Alpha virt. eigenvalues -- 1.52879 1.53887 1.55743 1.56452 1.56823 Alpha virt. eigenvalues -- 1.57273 1.57517 1.57993 1.58513 1.60416 Alpha virt. eigenvalues -- 1.62718 1.65305 1.66603 1.69061 1.69889 Alpha virt. eigenvalues -- 1.70459 1.71110 1.71863 1.75108 1.75948 Alpha virt. eigenvalues -- 1.76592 1.77596 1.78999 1.79661 1.81531 Alpha virt. eigenvalues -- 1.82075 1.82645 1.84196 1.84711 1.84848 Alpha virt. eigenvalues -- 1.86059 1.86131 1.86977 1.87467 1.89409 Alpha virt. eigenvalues -- 1.90658 1.91291 1.91540 1.92240 1.93683 Alpha virt. eigenvalues -- 1.94094 1.95819 1.96025 1.96792 1.97111 Alpha virt. eigenvalues -- 1.98057 1.98200 1.98881 2.00132 2.00822 Alpha virt. eigenvalues -- 2.00937 2.01504 2.01806 2.02442 2.03778 Alpha virt. eigenvalues -- 2.04650 2.05151 2.05622 2.06127 2.07180 Alpha virt. eigenvalues -- 2.08177 2.09361 2.10341 2.10632 2.12009 Alpha virt. eigenvalues -- 2.13316 2.14624 2.14978 2.15827 2.15991 Alpha virt. eigenvalues -- 2.18286 2.19020 2.19604 2.21076 2.22164 Alpha virt. eigenvalues -- 2.22875 2.23232 2.24329 2.26567 2.27373 Alpha virt. eigenvalues -- 2.28484 2.29588 2.30672 2.30859 2.31574 Alpha virt. eigenvalues -- 2.32119 2.32654 2.33800 2.33933 2.35518 Alpha virt. eigenvalues -- 2.37296 2.38235 2.39181 2.40474 2.41250 Alpha virt. eigenvalues -- 2.41935 2.42050 2.42783 2.43572 2.44170 Alpha virt. eigenvalues -- 2.45206 2.46669 2.47311 2.47654 2.49336 Alpha virt. eigenvalues -- 2.50141 2.50896 2.51380 2.51897 2.52544 Alpha virt. eigenvalues -- 2.53028 2.55323 2.55955 2.56455 2.58611 Alpha virt. eigenvalues -- 2.58748 2.59956 2.60685 2.60976 2.61526 Alpha virt. eigenvalues -- 2.61997 2.63548 2.64289 2.64379 2.64957 Alpha virt. eigenvalues -- 2.65904 2.66304 2.66859 2.68870 2.69277 Alpha virt. eigenvalues -- 2.69594 2.70420 2.71364 2.72602 2.75045 Alpha virt. eigenvalues -- 2.75479 2.77341 2.78498 2.79196 2.80749 Alpha virt. eigenvalues -- 2.82076 2.84615 2.85503 2.85689 2.86572 Alpha virt. eigenvalues -- 2.87425 2.88747 2.90844 2.91298 2.93310 Alpha virt. eigenvalues -- 2.95897 2.97105 2.98101 3.03062 3.05054 Alpha virt. eigenvalues -- 3.05578 3.06186 3.06312 3.09734 3.12355 Alpha virt. eigenvalues -- 3.12947 3.16823 3.18387 3.19732 3.20212 Alpha virt. eigenvalues -- 3.24175 3.26228 3.26501 3.29632 3.35554 Alpha virt. eigenvalues -- 3.39151 3.39656 3.41701 3.45162 3.46856 Alpha virt. eigenvalues -- 3.49626 3.51015 3.52691 3.57058 3.58806 Alpha virt. eigenvalues -- 3.78180 3.82735 4.00806 4.03490 4.06176 Alpha virt. eigenvalues -- 4.06799 4.08873 4.12831 4.13985 4.16526 Alpha virt. eigenvalues -- 4.16807 4.18620 4.20241 4.23243 4.28994 Alpha virt. eigenvalues -- 4.31868 4.37033 4.38630 4.40902 4.43664 Alpha virt. eigenvalues -- 4.43979 4.44998 4.47913 4.55488 4.64677 Alpha virt. eigenvalues -- 4.70678 4.72916 4.78905 4.91528 5.14565 Alpha virt. eigenvalues -- 5.44710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.274347 -0.000010 0.000000 0.005675 -0.000184 0.000000 2 F -0.000010 9.103139 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118188 0.000014 0.000009 -0.000199 4 O 0.005675 -0.000000 0.000014 8.204900 0.290489 -0.000014 5 H -0.000184 0.000000 0.000009 0.290489 0.313662 0.000237 6 N 0.000000 0.000000 -0.000199 -0.000014 0.000237 6.767151 7 N 0.000018 -0.000000 -0.000057 -0.020838 0.049668 -0.069292 8 N -0.000009 0.000000 -0.005201 -0.003084 -0.005371 -0.082413 9 N -0.087977 0.000000 -0.000000 0.000084 0.000003 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000041 0.000319 -0.000415 0.461669 12 C 0.000000 -0.000000 0.005828 -0.000247 0.000822 0.512728 13 C 0.000407 0.000000 0.001229 -0.048174 -0.006238 0.004754 14 C 0.000530 -0.000013 -0.003018 0.249249 -0.027360 -0.000306 15 C -0.002187 0.002997 -0.063492 -0.056327 -0.003488 -0.000070 16 C 0.001720 -0.043478 0.001490 -0.000176 0.000875 -0.000000 17 C 0.000769 0.277613 0.000103 0.000975 -0.000015 0.000000 18 C -0.000001 -0.041643 0.002211 -0.000025 -0.000001 -0.000000 19 C -0.000033 0.003873 -0.039945 -0.000022 -0.000004 0.000002 20 C -0.000192 0.000079 0.261150 0.001247 0.000083 0.000001 21 C -0.071426 0.000000 0.002319 -0.043599 0.006447 0.000003 22 C 0.328417 0.000001 0.000001 -0.002767 0.000032 0.000000 23 C 0.299193 0.000000 0.000000 0.000397 -0.000002 0.000000 24 C -0.073906 -0.000000 0.000000 0.000008 -0.000000 0.000000 25 C 0.003334 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000211 0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000015 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000123 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 0.000006 -0.000039 -0.039074 33 H -0.000000 -0.000000 0.001363 0.000000 -0.000011 -0.027462 34 H 0.002122 -0.001196 -0.000011 0.005228 0.000317 0.000000 35 H -0.000001 0.000430 -0.000009 0.000000 -0.000000 0.000000 36 H 0.003400 0.000000 0.000652 0.001429 -0.000108 0.000000 37 H -0.027576 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000026 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 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000094 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000008 0.000000 0.007114 0.002716 -0.000074 0.000247 43 H 0.000049 -0.000000 0.000301 -0.000022 0.000131 -0.000138 7 8 9 10 11 12 1 S 0.000018 -0.000009 -0.087977 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000057 -0.005201 -0.000000 0.000000 0.000041 0.005828 4 O -0.020838 -0.003084 0.000084 0.000000 0.000319 -0.000247 5 H 0.049668 -0.005371 0.000003 0.000000 -0.000415 0.000822 6 N -0.069292 -0.082413 0.000000 0.000000 0.461669 0.512728 7 N 6.845580 0.256378 0.000000 0.000000 0.476420 -0.108494 8 N 0.256378 6.786651 0.000000 0.000000 -0.119923 0.388639 9 N 0.000000 0.000000 6.925324 -0.000000 0.000000 -0.000000 10 N 0.000000 0.000000 -0.000000 6.719796 0.000000 0.000000 11 C 0.476420 -0.119923 0.000000 0.000000 4.665574 -0.123373 12 C -0.108494 0.388639 -0.000000 0.000000 -0.123373 4.673157 13 C -0.055224 0.231717 -0.000030 0.000000 0.008227 -0.035687 14 C 0.002457 -0.052696 0.003314 -0.000000 0.000302 0.001214 15 C 0.000258 -0.002546 -0.001204 -0.000000 -0.000048 0.000603 16 C 0.000066 0.000155 -0.000457 0.000000 0.000017 -0.000002 17 C -0.000006 -0.000006 -0.000018 0.000000 -0.000001 0.000001 18 C 0.000000 0.000003 -0.000004 0.000000 -0.000000 0.000000 19 C 0.000002 -0.000121 -0.000005 -0.000000 0.000001 -0.000057 20 C 0.000026 0.000439 0.000017 0.000000 0.000003 0.000176 21 C 0.000368 0.003848 -0.053654 0.000000 0.000007 -0.000147 22 C 0.000001 -0.000067 0.457716 0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 -0.122961 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.435374 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.064230 0.000012 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005149 -0.000099 -0.000000 0.000000 27 C 0.000000 0.000000 -0.000122 0.000442 -0.000000 -0.000000 28 C 0.000000 -0.000000 -0.000007 -0.100273 -0.000000 -0.000000 29 C 0.000000 0.000000 0.000669 0.000447 0.000000 0.000000 30 C 0.000000 0.000000 -0.010619 -0.000097 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.899432 0.000000 0.000000 32 H -0.046153 0.004793 -0.000000 0.000000 0.405769 0.005733 33 H 0.002577 -0.041089 -0.000000 0.000000 0.005280 0.395413 34 H -0.000038 0.000010 0.000094 0.000000 -0.000001 -0.000000 35 H 0.000000 -0.000000 -0.000001 -0.000000 0.000000 -0.000000 36 H 0.000006 0.000107 -0.000913 -0.000000 0.000000 -0.000003 37 H -0.000000 -0.000000 0.004041 0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000023 -0.000000 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000545 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000003 0.000538 0.000000 -0.000000 41 H 0.000000 0.000000 0.014928 -0.000000 0.000000 0.000000 42 H 0.003476 -0.035602 -0.000004 0.000000 -0.000234 -0.001774 43 H 0.000277 -0.041725 -0.000003 0.000000 0.000144 0.000819 13 14 15 16 17 18 1 S 0.000407 0.000530 -0.002187 0.001720 0.000769 -0.000001 2 F 0.000000 -0.000013 0.002997 -0.043478 0.277613 -0.041643 3 F 0.001229 -0.003018 -0.063492 0.001490 0.000103 0.002211 4 O -0.048174 0.249249 -0.056327 -0.000176 0.000975 -0.000025 5 H -0.006238 -0.027360 -0.003488 0.000875 -0.000015 -0.000001 6 N 0.004754 -0.000306 -0.000070 -0.000000 0.000000 -0.000000 7 N -0.055224 0.002457 0.000258 0.000066 -0.000006 0.000000 8 N 0.231717 -0.052696 -0.002546 0.000155 -0.000006 0.000003 9 N -0.000030 0.003314 -0.001204 -0.000457 -0.000018 -0.000004 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008227 0.000302 -0.000048 0.000017 -0.000001 -0.000000 12 C -0.035687 0.001214 0.000603 -0.000002 0.000001 0.000000 13 C 4.948753 0.352070 -0.049707 0.002498 0.000032 -0.000023 14 C 0.352070 4.956779 0.134899 -0.017576 0.002397 0.001069 15 C -0.049707 0.134899 5.539384 0.351476 -0.031113 -0.006009 16 C 0.002498 -0.017576 0.351476 5.105000 0.583084 -0.087713 17 C 0.000032 0.002397 -0.031113 0.583084 4.539828 0.422582 18 C -0.000023 0.001069 -0.006009 -0.087713 0.422582 5.054648 19 C 0.000365 0.004342 -0.094791 -0.049109 -0.035435 0.526637 20 C -0.002400 -0.027675 0.402355 -0.038112 -0.021121 -0.065134 21 C -0.031906 0.236585 0.105517 -0.046349 -0.000885 -0.001738 22 C 0.001203 -0.017764 -0.036793 -0.002425 0.000725 0.000098 23 C 0.000002 0.000015 0.000128 -0.000239 -0.000019 -0.000000 24 C 0.000000 -0.000216 0.000039 0.000113 0.000000 -0.000000 25 C 0.000000 -0.000000 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0.000107 9 N -0.000000 -0.000000 -0.000000 0.000094 -0.000001 -0.000913 10 N 0.899432 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405769 0.005280 -0.000001 0.000000 0.000000 12 C 0.000000 0.005733 0.395413 -0.000000 -0.000000 -0.000003 13 C 0.000000 -0.000108 0.001204 0.000203 0.000000 -0.004222 14 C -0.000000 0.000001 -0.000040 -0.003172 -0.000007 -0.024803 15 C 0.000000 0.000000 0.000070 -0.037811 0.000160 -0.021604 16 C 0.000000 0.000000 -0.000001 0.368838 0.003120 0.002309 17 C 0.000000 -0.000000 -0.000000 -0.020423 -0.042538 0.000090 18 C -0.000000 -0.000000 0.000000 0.005088 0.365732 0.000035 19 C -0.000000 0.000000 -0.000000 0.000567 -0.023578 0.000149 20 C 0.000000 0.000000 -0.000003 0.003242 0.003288 -0.007358 21 C -0.000000 0.000000 0.000003 -0.001084 0.000109 0.386935 22 C 0.000000 0.000000 0.000000 0.001076 -0.000006 -0.017157 23 C -0.000000 -0.000000 -0.000000 -0.000123 0.000000 0.000013 24 C -0.000002 0.000000 0.000000 -0.000004 0.000000 0.000420 25 C 0.001092 -0.000000 -0.000000 0.000000 -0.000000 -0.000018 26 C 0.004968 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037552 0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 C 0.242797 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.037889 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004584 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.671448 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.490338 -0.000085 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000085 0.458364 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.501940 -0.000093 -0.000109 35 H -0.000000 -0.000000 -0.000000 -0.000093 0.517934 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000109 -0.000002 0.467560 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000194 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.004589 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004718 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000178 -0.000000 -0.000000 -0.000000 0.000000 0.000066 42 H 0.000000 0.000004 0.001136 -0.000010 0.000000 0.001381 43 H -0.000000 -0.000000 0.000007 -0.000007 -0.000000 0.000517 37 38 39 40 41 42 1 S -0.027576 0.000026 -0.000000 -0.000000 0.000094 -0.000008 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 0.007114 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002716 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000247 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003476 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.035602 9 N 0.004041 0.000023 0.000001 -0.000003 0.014928 -0.000004 10 N 0.000000 -0.000000 0.000545 0.000538 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000234 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001774 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.386793 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.027268 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001078 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000203 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000002 18 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000008 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000124 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000174 21 C -0.000064 0.000000 0.000000 -0.000000 -0.000030 0.001014 22 C 0.002000 -0.000001 -0.000000 0.000000 -0.000288 0.000291 23 C 0.361673 0.004699 0.000005 0.000001 0.000597 -0.000000 24 C -0.003642 -0.010753 -0.000165 -0.000161 -0.010727 0.000000 25 C -0.006176 -0.033939 0.002506 0.002695 -0.039254 0.000000 26 C 0.002599 0.373387 -0.025315 0.000518 0.004237 -0.000000 27 C 0.000130 -0.029765 0.379425 0.003618 0.000495 -0.000000 28 C -0.000000 0.003322 -0.039733 -0.040531 0.003480 0.000000 29 C 0.000003 0.000547 0.003550 0.379961 -0.032847 -0.000000 30 C -0.000200 0.004324 0.000575 -0.025598 0.378322 -0.000000 31 C 0.000000 -0.000194 -0.004589 -0.004718 -0.000178 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001136 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000010 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000066 0.001381 37 H 0.460041 0.001669 -0.000000 0.000000 -0.000007 0.000000 38 H 0.001669 0.533328 -0.003953 0.000015 -0.000123 0.000000 39 H -0.000000 -0.003953 0.513850 -0.000122 0.000014 0.000000 40 H 0.000000 0.000015 -0.000122 0.515543 -0.003952 -0.000000 41 H -0.000007 -0.000123 0.000014 -0.003952 0.520092 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.490695 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018081 43 1 S 0.000049 2 F -0.000000 3 F 0.000301 4 O -0.000022 5 H 0.000131 6 N -0.000138 7 N 0.000277 8 N -0.041725 9 N -0.000003 10 N 0.000000 11 C 0.000144 12 C 0.000819 13 C 0.388131 14 C -0.040741 15 C 0.005502 16 C -0.000079 17 C -0.000000 18 C 0.000000 19 C 0.000001 20 C 0.000060 21 C -0.003430 22 C -0.000061 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000000 33 H 0.000007 34 H -0.000007 35 H -0.000000 36 H 0.000517 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018081 43 H 0.504431 Mulliken charges: 1 1 S 0.343061 2 F -0.301790 3 F -0.290082 4 O -0.587442 5 H 0.380535 6 N -0.527826 7 N -0.337477 8 N -0.282888 9 N -0.504523 10 N -0.520741 11 C 0.220223 12 C 0.284652 13 C -0.093872 14 C 0.297431 15 C -0.135124 16 C -0.134841 17 C 0.323384 18 C -0.175805 19 C -0.136033 20 C 0.337304 21 C -0.154969 22 C 0.085732 23 C -0.391012 24 C 0.249266 25 C 0.065300 26 C -0.155586 27 C -0.112835 28 C 0.039467 29 C -0.106679 30 C -0.148810 31 C 0.260802 32 H 0.178816 33 H 0.203275 34 H 0.175355 35 H 0.175462 36 H 0.211233 37 H 0.205512 38 H 0.157391 39 H 0.173406 40 H 0.172197 41 H 0.165082 42 H 0.189530 43 H 0.203919 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.343061 2 F -0.301790 3 F -0.290082 4 O -0.206906 6 N -0.527826 7 N -0.337477 8 N -0.282888 9 N -0.504523 10 N -0.520741 11 C 0.399039 12 C 0.487927 13 C 0.299576 14 C 0.297431 15 C -0.135124 16 C 0.040514 17 C 0.323384 18 C -0.000343 19 C -0.136033 20 C 0.337304 21 C 0.056264 22 C 0.085732 23 C -0.185500 24 C 0.249266 25 C 0.065300 26 C 0.001805 27 C 0.060572 28 C 0.039467 29 C 0.065518 30 C 0.016272 31 C 0.260802 Electronic spatial extent (au): = 16684.4147 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8608 Y= -5.3317 Z= 1.2270 Tot= 6.6961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -261.3602 YY= -177.3056 ZZ= -164.0946 XY= -2.2345 XZ= 20.9992 YZ= -1.0603 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.4401 YY= 23.6145 ZZ= 36.8255 XY= -2.2345 XZ= 20.9992 YZ= -1.0603 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -677.0762 YYY= 1.6138 ZZZ= -10.0288 XYY= -2.6551 XXY= -162.3389 XXZ= 216.4164 XZZ= -44.7283 YZZ= -32.1833 YYZ= 17.2659 XYZ= -27.9240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28377.5819 YYYY= -2288.6692 ZZZZ= -1563.4041 XXXY= -917.7882 XXXZ= 1217.1442 YYYX= 35.2306 YYYZ= 79.6742 ZZZX= 164.4878 ZZZY= -30.2606 XXYY= -3589.7396 XXZZ= -3311.5285 YYZZ= -669.7055 XXYZ= -12.6998 YYXZ= 35.4629 ZZXY= 24.7082 N-N= 2.866444450428D+03 E-N=-9.838445428920D+03 KE= 1.742171078687D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RM062X\6-31G(d,p)\C21H13F2N5O1S1 \JACOL\30-Jun-2023\0\\# M062X/6-31G(d,p) nmr=giao nosymm nosymm scrf=( cpcm, solvent=dmso)\\isavuconazole_2113413_M06L_dmso_NMR\\0,1\S,0,1.65 0124,5.299764,7.298196\F,0,-1.111858,7.917953,3.843833\F,0,3.887723,9. 620669,3.884545\O,0,3.116518,5.624344,4.904081\H,0,3.257944,5.387614,3 .965825\N,0,5.254421,7.459187,0.949594\N,0,4.34854,6.054714,2.457374\N ,0,4.950739,7.089759,3.081515\N,0,2.05466,7.542655,8.479382\N,0,-0.392 258,9.414669,15.445607\C,0,4.553898,6.322177,1.180311\C,0,5.482366,7.9 16313,2.16922\C,0,4.93991,7.174363,4.533965\C,0,3.540561,6.927004,5.06 3467\C,0,2.419489,8.004863,4.92785\C,0,1.063911,7.507758,4.596312\C,0, 0.116928,8.357743,4.155665\C,0,0.344505,9.789186,4.256416\C,0,1.631883 ,10.178959,4.202541\C,0,2.657823,9.343919,4.365572\C,0,3.07635,7.57766 8,6.296832\C,0,2.297613,6.917408,7.365304\C,0,1.011813,5.521548,8.8733 94\C,0,1.324831,6.7647,9.351568\C,0,0.953556,7.318422,10.667577\C,0,0. 29093,6.53794,11.624551\C,0,-0.058384,7.072184,12.854396\C,0,0.257151, 8.405394,13.143702\C,0,0.921903,9.194858,12.19919\C,0,1.265562,8.64986 8,10.971082\C,0,-0.10261,8.964397,14.418761\H,0,4.185322,5.675219,0.39 7518\H,0,6.010402,8.81998,2.437112\H,0,0.835402,6.45692,4.724388\H,0,- 0.487557,10.424776,4.554307\H,0,3.703289,8.372089,6.689462\H,0,0.44918 ,4.732143,9.349778\H,0,0.047453,5.502183,11.414787\H,0,-0.570717,6.464 703,13.591745\H,0,1.163901,10.22622,12.430002\H,0,1.779842,9.251888,10 .231644\H,0,5.326263,8.149337,4.819923\H,0,5.585677,6.392539,4.942709\ \Version=ES64L-G16RevA.03\State=1-A\HF=-1754.2238677\RMSD=6.139e-09\Di pole=1.3078893,-2.0366294,-1.0401615\Quadrupole=22.8968563,20.6587381, -43.5555944,8.823652,12.0486473,-11.771241\PG=C01 [X(C21H13F2N5O1S1)]\ \@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 31 minutes 16.9 seconds. Elapsed time: 0 days 0 hours 8 minutes 0.5 seconds. File lengths (MBytes): RWF= 260 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 13:06:02 2023.