Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_APF_chloroform_NMR.com Output=isavuconazole_2113413_APF_chloroform_NMR.log Initial command: /opt/g16/l1.exe "/tmp/Gau-1665.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= 1667. 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 ---------------------------------------------------------------- # APF/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solvent=chloroform) ---------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,72=7,74=-43/1,2,3,8; 4//1; 5/5=2,38=5,53=7/2; 8/6=1,10=90,11=11/1; 10/13=100,31=1,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------------------------------------- isavuconazole_2113413_APF_chloroform_NMR ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.18831 5.34783 7.72286 F -0.3441 7.42291 1.45328 F 2.95001 10.16672 4.80999 O 2.71952 5.92745 5.03797 H 1.77146 5.74281 4.99454 N 5.17923 6.08057 1.6287 N 4.91926 8.14466 2.52067 N 4.75054 7.19248 3.46595 N 1.87973 7.7196 8.74951 N -0.09661 9.16046 15.95038 C 5.1738 7.42711 1.44149 C 4.90492 5.97206 2.91532 C 4.41337 7.54521 4.82214 C 2.91283 7.32003 5.13417 C 2.01201 8.10409 4.1187 C 1.19609 7.40288 3.22493 C 0.43548 8.11237 2.30644 C 0.40844 9.50977 2.29606 C 1.24841 10.18351 3.15824 C 2.04729 9.49676 4.02912 C 2.56083 7.8397 6.47136 C 2.20159 7.11719 7.59587 C 1.75334 5.49616 9.34904 C 1.63589 6.83904 9.73122 C 1.26657 7.31469 11.07406 C 1.0786 6.42762 12.14305 C 0.72785 6.89803 13.39875 C 0.56014 8.27445 13.604 C 0.74809 9.17079 12.54219 C 1.09825 8.68987 11.29106 C 0.198 8.76348 14.89807 H 5.36885 7.89363 0.48529 H 4.80961 5.05863 3.48412 H 1.17978 6.32036 3.18298 H -0.31367 10.01322 1.65432 H 2.57327 8.91699 6.6003 H 1.5948 4.61372 9.95384 H 1.20939 5.35946 12.0072 H 0.58468 6.20669 14.22191 H 0.61831 10.23544 12.70355 H 1.24511 9.37515 10.46388 H 4.66989 8.59316 4.96255 H 4.99583 6.92922 5.51192 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.188306 5.347829 7.722857 2 9 0 -0.344095 7.422910 1.453281 3 9 0 2.950014 10.166724 4.809992 4 8 0 2.719522 5.927454 5.037974 5 1 0 1.771461 5.742808 4.994542 6 7 0 5.179230 6.080575 1.628699 7 7 0 4.919259 8.144663 2.520672 8 7 0 4.750543 7.192480 3.465950 9 7 0 1.879733 7.719599 8.749509 10 7 0 -0.096606 9.160462 15.950380 11 6 0 5.173795 7.427113 1.441488 12 6 0 4.904918 5.972064 2.915322 13 6 0 4.413374 7.545205 4.822136 14 6 0 2.912827 7.320034 5.134174 15 6 0 2.012012 8.104090 4.118703 16 6 0 1.196085 7.402883 3.224927 17 6 0 0.435484 8.112366 2.306437 18 6 0 0.408444 9.509772 2.296062 19 6 0 1.248411 10.183508 3.158237 20 6 0 2.047291 9.496761 4.029116 21 6 0 2.560826 7.839703 6.471362 22 6 0 2.201594 7.117191 7.595872 23 6 0 1.753337 5.496161 9.349035 24 6 0 1.635890 6.839037 9.731222 25 6 0 1.266571 7.314691 11.074062 26 6 0 1.078597 6.427625 12.143052 27 6 0 0.727846 6.898031 13.398753 28 6 0 0.560139 8.274455 13.603996 29 6 0 0.748093 9.170786 12.542195 30 6 0 1.098253 8.689874 11.291058 31 6 0 0.198002 8.763484 14.898065 32 1 0 5.368846 7.893625 0.485290 33 1 0 4.809612 5.058635 3.484119 34 1 0 1.179775 6.320363 3.182977 35 1 0 -0.313665 10.013223 1.654318 36 1 0 2.573270 8.916985 6.600304 37 1 0 1.594798 4.613722 9.953841 38 1 0 1.209394 5.359458 12.007203 39 1 0 0.584682 6.206685 14.221911 40 1 0 0.618308 10.235441 12.703552 41 1 0 1.245108 9.375146 10.463879 42 1 0 4.669888 8.593163 4.962551 43 1 0 4.995827 6.929216 5.511920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.072948 0.000000 3 F 5.682141 5.444922 0.000000 4 O 2.797633 4.946935 4.251648 0.000000 5 H 2.788094 4.454082 4.581930 0.966851 0.000000 6 N 6.827980 5.686805 5.637964 4.206752 4.801653 7 N 6.507159 5.418777 3.634232 4.011442 4.668787 8 N 5.299911 5.482634 3.727530 2.862970 3.648708 9 N 2.602792 7.633373 4.759592 4.206248 4.244903 10 N 9.351424 14.602952 11.593218 11.724484 11.627572 11 C 7.258937 5.517904 4.878267 4.605122 5.199707 12 C 5.557161 5.638675 5.000660 3.046900 3.767528 13 C 4.265392 5.830750 3.002321 2.352199 3.202821 14 C 3.334037 4.916004 2.865331 1.409220 1.951885 15 C 4.540703 3.622116 2.369006 2.466450 2.529943 16 C 5.043721 2.347613 3.636965 2.790142 2.493681 17 C 6.328717 1.345722 4.100126 4.177555 3.824336 18 C 7.066808 2.373097 3.634695 5.068744 4.830075 19 C 6.715873 3.614395 2.371504 4.879710 4.833778 20 C 5.556730 4.080994 1.368768 3.769568 3.885910 21 C 2.813263 5.813211 2.885593 2.395095 2.683480 22 C 1.773963 6.656232 4.197727 2.868199 2.973359 23 C 1.689868 8.393719 6.621866 4.439006 4.361510 24 C 2.561717 8.531445 6.084318 4.902226 4.863768 25 C 3.993584 9.755275 7.085665 6.361592 6.299706 26 C 4.683539 10.829859 8.441376 7.309237 7.214585 27 C 6.062332 12.004951 9.454586 8.649359 8.547189 28 C 6.767855 12.214035 9.307346 9.140464 9.055343 29 C 6.317850 11.278828 8.101069 8.409463 8.352567 30 C 5.008946 10.023344 6.900313 7.025705 6.984592 31 C 8.192168 13.522323 10.550444 10.565156 10.472823 32 H 8.305377 5.813456 5.451676 5.622426 6.156342 33 H 4.992172 6.022856 5.595410 2.745503 3.461189 34 H 4.751154 2.555316 4.536013 2.442583 1.991339 35 H 8.053131 2.598281 4.542405 6.110880 5.808725 36 H 3.761276 6.102059 2.215626 3.376323 3.646473 37 H 2.422489 9.160260 7.689709 5.211204 5.089272 38 H 4.394772 10.865378 8.828330 7.153549 7.045587 39 H 6.748848 12.860006 10.481456 9.432932 9.314932 40 H 7.152690 11.636372 8.231031 9.040738 8.996797 41 H 4.962067 9.355622 5.958166 6.595523 6.586697 42 H 4.930490 6.230930 2.336094 3.303880 4.065271 43 H 3.907838 6.725403 3.893522 2.531742 3.474447 6 7 8 9 10 6 N 0.000000 7 N 2.263550 0.000000 8 N 2.189885 1.352283 0.000000 9 N 8.017419 6.943904 6.036174 0.000000 10 N 15.570186 14.371771 13.536203 7.604903 0.000000 11 C 1.359501 1.320721 2.081500 8.021444 15.533498 12 C 1.320008 2.208199 1.347753 6.800247 14.321098 13 C 3.595791 2.431462 1.441297 4.676966 12.115560 14 C 4.354446 3.396495 2.485245 3.781214 11.376914 15 C 4.508437 3.317745 2.959167 4.648623 12.064442 16 C 4.490199 3.861119 3.568828 5.575723 12.911130 17 C 5.204866 4.489006 4.561841 6.614628 13.694481 18 C 5.913135 4.718201 5.058884 6.856850 13.668120 19 C 5.884291 4.247176 4.615828 6.142617 12.903279 20 C 5.219327 3.514509 3.596448 5.046632 12.117175 21 C 5.779443 4.611199 3.774422 2.380812 9.932680 22 C 6.748929 5.847996 4.853768 1.340660 8.902499 23 C 8.466515 7.978983 6.816996 2.306314 7.773490 24 C 8.875889 8.029770 7.005685 1.341122 6.860647 25 C 10.297904 9.337637 8.368773 2.437922 5.389211 26 C 11.291025 10.501862 9.453057 3.718488 4.831692 27 C 12.610203 11.724107 10.720511 4.859762 3.508435 28 C 13.021400 11.910451 11.023163 5.061150 2.592651 29 C 12.177388 10.903324 10.114916 4.215569 3.511317 30 C 10.808515 9.582119 8.764344 2.830480 4.833055 31 C 14.425211 13.261714 12.405117 6.459308 1.162649 32 H 2.151857 2.099507 3.123818 8.972263 16.451293 33 H 2.150247 3.234783 2.134740 6.587052 14.010839 34 H 4.297548 4.213129 3.686604 5.782221 13.141609 35 H 6.755610 5.623662 6.073286 7.772608 14.323118 36 H 6.289126 4.769019 4.187912 2.556132 9.726841 37 H 9.181928 8.875336 7.661687 3.343363 7.713117 38 H 11.135212 10.560054 9.426171 4.078258 5.630445 39 H 13.405774 12.627878 11.576566 5.823508 3.489492 40 H 12.677432 11.249915 10.567321 4.853361 3.494077 41 H 10.217236 8.837874 8.125461 2.466303 5.652254 42 H 4.205603 2.495218 2.051398 4.784259 11.990566 43 H 3.979100 3.229665 2.077370 4.562535 11.826782 11 12 13 14 15 11 C 0.000000 12 C 2.088456 0.000000 13 C 3.467127 2.520382 0.000000 14 C 4.331209 3.272423 1.549100 0.000000 15 C 4.197934 3.789798 2.563925 1.567607 0.000000 16 C 4.359291 3.987297 3.594757 2.568909 1.398665 17 C 4.865110 4.992742 4.740677 3.842020 2.402044 18 C 5.270326 5.754749 5.126406 4.372844 2.805244 19 C 5.094466 5.582590 4.443669 3.856694 2.414448 20 C 4.555688 4.672265 3.167933 2.590067 1.395995 21 C 5.683086 4.650620 2.497721 1.477170 2.430247 22 C 6.841526 5.525109 3.573343 2.570400 3.619477 23 C 8.829349 7.179945 5.636239 4.736664 5.850178 24 C 9.032292 7.608855 5.684384 4.795287 5.765605 25 C 10.395457 9.033563 7.003005 6.163802 7.039592 26 C 11.501874 9.999963 8.121917 7.299669 8.250574 27 C 12.768029 11.322883 9.357367 8.558942 9.445792 28 C 13.035736 11.765452 9.617707 8.842169 9.597278 29 C 12.076959 10.963015 8.699202 7.936632 8.584320 30 C 10.733994 9.593234 7.358481 6.563258 7.254018 31 C 14.409159 13.173201 10.989900 10.236571 10.950803 32 H 1.081662 3.132520 4.454498 5.288966 4.951194 33 H 3.148755 1.080262 2.851372 3.381479 4.183785 34 H 4.495539 3.750952 3.826649 2.794634 2.179423 35 H 6.070048 6.719725 6.202506 5.456456 3.889313 36 H 5.966224 5.261961 2.903385 2.194331 2.670983 37 H 9.653214 7.895742 6.547699 5.682474 6.812164 38 H 11.472838 9.833335 8.165058 7.347385 8.390806 39 H 13.634098 12.106132 10.237494 9.447051 10.378450 40 H 12.468891 11.504819 9.151864 8.429703 8.954591 41 H 10.031598 9.052949 6.724274 5.950675 6.516516 42 H 3.743191 3.334148 1.087994 2.176597 2.831179 43 H 4.104630 2.768885 1.092930 2.152747 3.496360 16 17 18 19 20 16 C 0.000000 17 C 1.387625 0.000000 18 C 2.433547 1.397706 0.000000 19 C 2.781917 2.382445 1.379424 0.000000 20 C 2.399082 2.735342 2.385260 1.366843 0.000000 21 C 3.548615 4.683804 4.985480 4.265285 2.995684 22 C 4.494199 5.664595 6.085049 5.477542 4.290444 23 C 6.438231 7.627546 8.225706 7.781526 6.662788 24 C 6.545474 7.628222 7.995064 7.385104 6.304503 25 C 7.849947 8.842977 9.088897 8.419663 7.416348 26 C 8.972061 10.000547 10.339823 9.739733 8.728913 27 C 10.197101 11.162417 11.410213 10.767243 9.812463 28 C 10.434996 11.299409 11.376220 10.641056 9.766472 29 C 9.494086 10.295082 10.257364 9.451698 8.617812 30 C 8.168744 9.027524 9.058588 8.270204 7.368008 31 C 11.794471 12.610688 12.625835 11.871958 11.049508 32 H 5.015812 5.263315 5.522356 5.419058 5.114829 33 H 4.315120 5.463076 6.371372 6.249214 5.255892 34 H 1.083455 2.129217 3.399103 3.863834 3.399712 35 H 3.400005 2.144701 1.089376 2.175052 3.388290 36 H 3.947444 4.863624 4.854314 3.899636 2.687713 37 H 7.294976 8.489247 9.166260 8.793335 7.690981 38 H 9.016881 10.113471 10.591170 10.078550 9.026030 39 H 11.078735 12.067825 12.376078 11.775421 10.810037 40 H 9.909669 10.613240 10.434869 9.566230 8.822329 41 H 7.502976 8.294213 8.211660 7.350229 6.485712 42 H 4.062439 5.021582 5.109818 4.182254 2.926740 43 H 4.460127 5.698394 6.168071 5.493029 4.181490 21 22 23 24 25 21 C 0.000000 22 C 1.384050 0.000000 23 C 3.798056 2.429455 0.000000 24 C 3.533203 2.226457 1.401134 0.000000 25 C 4.809946 3.607087 2.553372 1.471687 0.000000 26 C 6.029845 4.734287 3.021495 2.509334 1.401770 27 C 7.227400 5.991109 4.406482 3.778731 2.422399 28 C 7.420662 6.334918 5.219898 4.268026 2.796562 29 C 6.474009 5.549417 4.970881 3.758564 2.422668 30 C 5.107972 4.164744 3.794785 2.479464 1.402336 31 C 8.800320 7.748980 6.624666 5.698007 4.226564 32 H 6.612181 7.822705 9.868420 10.026683 11.370397 33 H 4.659935 5.286390 6.627932 7.229705 8.674685 34 H 3.876748 4.599205 6.247284 6.584571 7.953958 35 H 6.015879 7.072170 9.158876 8.894526 9.925261 36 H 1.085043 2.090109 4.464286 3.872880 4.928420 37 H 4.844360 3.492217 1.081491 2.236800 2.942424 38 H 6.214782 4.851178 2.716693 2.747934 2.167247 39 H 8.163510 6.880975 5.061178 4.655233 3.406113 40 H 6.953641 6.190208 5.916236 4.626638 3.406797 41 H 4.475365 3.773419 4.067886 2.668585 2.149013 42 H 2.700436 3.899404 6.110559 5.917966 7.111092 43 H 2.771055 3.490835 5.224064 5.394425 6.707709 26 27 28 29 30 26 C 0.000000 27 C 1.386035 0.000000 28 C 2.411211 1.401711 0.000000 29 C 2.791681 2.428892 1.402197 0.000000 30 C 2.417447 2.791107 2.410772 1.385364 0.000000 31 C 3.717766 2.451242 1.430002 2.453287 3.718383 32 H 12.508350 13.758184 13.977451 12.975032 11.646313 33 H 9.527420 10.878610 11.437282 10.744974 9.375947 34 H 8.961288 10.242071 10.620737 9.793172 8.447615 35 H 11.171770 12.195119 12.107091 10.971914 9.829116 36 H 6.257237 7.328074 7.315548 6.221073 4.922441 37 H 2.889525 4.223398 5.272107 5.308796 4.318532 38 H 1.084686 2.129673 3.386516 3.876240 3.408355 39 H 2.148120 1.084456 2.158262 3.410871 3.875549 40 H 3.876273 3.410808 2.158622 1.084606 2.148084 41 H 3.396355 3.875196 3.397210 2.146668 1.084154 42 H 8.315439 9.464812 9.574246 8.553662 7.267457 43 H 7.718044 8.967651 9.325593 8.514261 7.189537 31 32 33 34 35 31 C 0.000000 32 H 15.336961 0.000000 33 H 12.855778 4.164479 0.000000 34 H 12.007331 5.225034 3.854654 0.000000 35 H 13.312418 6.176589 7.358266 4.266659 0.000000 36 H 8.632398 6.801170 5.440469 4.512471 5.830858 37 H 6.604310 10.707692 7.238113 6.994960 10.083597 38 H 4.579016 12.509098 9.257161 8.876440 11.452487 39 H 2.672813 14.643386 11.596044 11.055547 13.162110 40 H 2.675668 13.316818 11.373843 10.309434 11.090695 41 H 4.597017 10.898273 8.947346 7.896043 8.969129 42 H 10.896844 4.585168 3.833820 4.529171 6.147908 43 H 10.699691 5.131884 2.765091 4.511866 7.251407 36 37 38 39 40 36 H 0.000000 37 H 5.542715 0.000000 38 H 6.614432 2.218322 0.000000 39 H 8.330012 4.666293 2.452140 0.000000 40 H 6.542923 6.333890 4.960796 4.305510 0.000000 41 H 4.111099 4.801414 4.302194 4.959648 2.479742 42 H 2.680094 7.085556 8.488757 10.398074 8.890190 43 H 3.317316 6.054682 7.680489 9.790005 9.045074 41 42 43 41 H 0.000000 42 H 6.527268 0.000000 43 H 6.676254 1.782347 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3150513 0.0583377 0.0552083 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2801.3844150939 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 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= 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-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= 3731 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 3731 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= 37192323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3061. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 363 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3061. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2515 1730. EnCoef did 2 forward-backward iterations EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.00821 SCF Done: E(RAPF) = -1753.54017657 A.U. after 20 cycles NFock= 20 Conv=0.42D-08 -V/T= 2.0072 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 0.10040329D+02 **** Warning!!: The smallest alpha delta epsilon is 0.35649607D-01 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.48D-12 3.33D-08 XBig12= 1.53D+03 1.44D+01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.48D-12 3.33D-08 XBig12= 3.74D+01 5.09D+00. 3 vectors produced by pass 2 Test12= 1.48D-12 3.33D-08 XBig12= 8.40D-01 2.81D-01. 3 vectors produced by pass 3 Test12= 1.48D-12 3.33D-08 XBig12= 1.18D-02 5.99D-02. 3 vectors produced by pass 4 Test12= 1.48D-12 3.33D-08 XBig12= 1.45D-04 4.03D-03. 3 vectors produced by pass 5 Test12= 1.48D-12 3.33D-08 XBig12= 7.65D-07 3.70D-04. 3 vectors produced by pass 6 Test12= 1.48D-12 3.33D-08 XBig12= 4.97D-09 2.45D-05. 2 vectors produced by pass 7 Test12= 1.48D-12 3.33D-08 XBig12= 3.44D-11 1.28D-06. 1 vectors produced by pass 8 Test12= 1.48D-12 3.33D-08 XBig12= 1.88D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 24 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 213.6496 Anisotropy = 320.4664 XX= 395.7922 YX= -33.7222 ZX= 107.2603 XY= 16.7100 YY= 124.0962 ZY= -78.8688 XZ= 81.8651 YZ= -34.1567 ZZ= 121.0603 Eigenvalues: 53.3530 160.3019 427.2938 2 F Isotropic = 291.6122 Anisotropy = 68.2325 XX= 331.0774 YX= 2.2307 ZX= -3.8328 XY= 5.0284 YY= 245.8060 ZY= 15.9527 XZ= -24.8284 YZ= 43.7493 ZZ= 297.9532 Eigenvalues: 231.3755 306.3606 337.1005 3 F Isotropic = 302.5563 Anisotropy = 114.3117 XX= 327.5341 YX= -39.1477 ZX= -28.2063 XY= 18.9573 YY= 272.9812 ZY= 22.3592 XZ= -68.7010 YZ= 62.0065 ZZ= 307.1536 Eigenvalues: 239.2891 289.6157 378.7641 4 O Isotropic = 266.8737 Anisotropy = 76.4489 XX= 309.0211 YX= 19.8668 ZX= 22.2806 XY= 0.1088 YY= 239.6248 ZY= -12.7612 XZ= 25.0979 YZ= -16.4811 ZZ= 251.9754 Eigenvalues: 224.1570 258.6246 317.8396 5 H Isotropic = 29.4884 Anisotropy = 14.3707 XX= 35.7264 YX= 7.4830 ZX= 1.8056 XY= 4.4021 YY= 27.5286 ZY= -1.3474 XZ= 3.5290 YZ= -1.3731 ZZ= 25.2101 Eigenvalues: 22.2552 27.1411 39.0688 6 N Isotropic = 8.5866 Anisotropy = 340.6559 XX= 221.4532 YX= 2.2513 ZX= 66.3633 XY= 4.9941 YY= -107.0050 ZY= 37.3191 XZ= 66.7609 YZ= 63.0758 ZZ= -88.6885 Eigenvalues: -153.4352 -56.4956 235.6905 7 N Isotropic = -31.2006 Anisotropy = 292.7875 XX= 148.2368 YX= -5.7618 ZX= 75.6068 XY= -10.3153 YY= -93.3572 ZY= 84.8002 XZ= 63.4133 YZ= 62.6754 ZZ= -148.4814 Eigenvalues: -210.4464 -47.1465 163.9910 8 N Isotropic = 54.1155 Anisotropy = 131.4179 XX= 132.7354 YX= 5.3266 ZX= 41.6743 XY= 2.8807 YY= 71.2275 ZY= -7.0746 XZ= 39.4126 YZ= -17.7556 ZZ= -41.6165 Eigenvalues: -51.9570 72.5760 141.7274 9 N Isotropic = -83.0969 Anisotropy = 456.2883 XX= 179.6253 YX= -1.3670 ZX= 158.2680 XY= -3.1930 YY= -64.8401 ZY= 29.6454 XZ= 152.4243 YZ= 48.3552 ZZ= -364.0759 Eigenvalues: -409.5825 -60.8034 221.0953 10 N Isotropic = -7.0464 Anisotropy = 373.3201 XX= -117.2068 YX= -32.7451 ZX= -88.0123 XY= -33.0883 YY= -78.9074 ZY= 111.9234 XZ= -87.9873 YZ= 111.8553 ZZ= 174.9751 Eigenvalues: -141.7972 -121.1756 241.8337 11 C Isotropic = 50.1926 Anisotropy = 108.8761 XX= 118.5233 YX= -7.0276 ZX= 21.9733 XY= -5.0281 YY= 26.4832 ZY= 35.1444 XZ= 22.6063 YZ= 39.8073 ZZ= 5.5713 Eigenvalues: -26.0672 53.8682 122.7766 12 C Isotropic = 55.3785 Anisotropy = 109.5895 XX= 124.1105 YX= 0.2352 ZX= 22.1075 XY= 0.2986 YY= -7.3149 ZY= 14.9001 XZ= 14.0832 YZ= 26.0620 ZZ= 49.3400 Eigenvalues: -14.1544 51.8518 128.4382 13 C Isotropic = 139.7441 Anisotropy = 31.4654 XX= 143.5906 YX= -0.3182 ZX= -15.5029 XY= 1.5517 YY= 126.9530 ZY= 6.7055 XZ= -11.3709 YZ= 8.4562 ZZ= 148.6886 Eigenvalues: 123.1251 135.3861 160.7210 14 C Isotropic = 105.1518 Anisotropy = 13.9265 XX= 102.6535 YX= -0.5767 ZX= 4.0865 XY= -9.5512 YY= 105.8612 ZY= 0.5457 XZ= 9.1251 YZ= 14.9839 ZZ= 106.9407 Eigenvalues: 92.1493 108.8700 114.4362 15 C Isotropic = 83.1398 Anisotropy = 112.6168 XX= 104.5137 YX= 33.0113 ZX= -54.2667 XY= 27.0982 YY= 56.2615 ZY= 22.3449 XZ= -62.9753 YZ= -0.3438 ZZ= 88.6442 Eigenvalues: 16.6526 74.5491 158.2177 16 C Isotropic = 92.3932 Anisotropy = 125.8810 XX= 139.0906 YX= -31.0536 ZX= -44.6310 XY= -6.9551 YY= 21.9453 ZY= -5.6231 XZ= -48.6770 YZ= -10.6878 ZZ= 116.1436 Eigenvalues: 16.1387 84.7270 176.3138 17 C Isotropic = 38.9266 Anisotropy = 74.0532 XX= 53.3911 YX= -23.9692 ZX= -38.0529 XY= -39.8602 YY= 21.9806 ZY= -41.2070 XZ= -42.7837 YZ= -29.1762 ZZ= 41.4081 Eigenvalues: -33.8613 62.3457 88.2954 18 C Isotropic = 77.6873 Anisotropy = 115.2628 XX= 87.2519 YX= 31.5269 ZX= -63.8704 XY= 27.0277 YY= 41.3072 ZY= 14.2893 XZ= -49.0990 YZ= 2.5272 ZZ= 104.5028 Eigenvalues: 11.7545 66.7783 154.5292 19 C Isotropic = -31.0096 Anisotropy = 218.2601 XX= -65.4561 YX= -7.8614 ZX= -159.2075 XY= 23.3302 YY= 4.2676 ZY= 8.9511 XZ= -165.2139 YZ= -2.2704 ZZ= -31.8404 Eigenvalues: -212.0219 4.4960 114.4971 20 C Isotropic = 44.3538 Anisotropy = 60.2438 XX= 65.9132 YX= -24.8167 ZX= -20.7417 XY= -37.6792 YY= 4.7063 ZY= -27.6713 XZ= -18.9446 YZ= -29.0254 ZZ= 62.4419 Eigenvalues: -22.0524 70.5974 84.5163 21 C Isotropic = 34.2824 Anisotropy = 166.8575 XX= 124.6677 YX= -3.2181 ZX= 55.8284 XY= -13.2485 YY= -39.7346 ZY= 9.6634 XZ= 46.9478 YZ= 4.3310 ZZ= 17.9142 Eigenvalues: -42.1931 -0.4803 145.5207 22 C Isotropic = 35.1148 Anisotropy = 94.4397 XX= 91.0650 YX= -2.2221 ZX= 24.6293 XY= 4.5947 YY= -4.0551 ZY= -18.0061 XZ= 22.4917 YZ= -4.9409 ZZ= 18.3346 Eigenvalues: -10.0884 17.3583 98.0747 23 C Isotropic = 58.1932 Anisotropy = 142.3999 XX= 143.6808 YX= -30.3865 ZX= 32.4107 XY= -9.3519 YY= -19.1025 ZY= 36.9160 XZ= 27.0964 YZ= 18.2198 ZZ= 50.0013 Eigenvalues: -33.4971 54.9503 153.1265 24 C Isotropic = 38.2948 Anisotropy = 106.0487 XX= 100.2618 YX= 3.2730 ZX= 32.0227 XY= -2.9336 YY= 22.2072 ZY= 15.7915 XZ= 31.7721 YZ= -12.4130 ZZ= -7.5847 Eigenvalues: -16.3776 22.2680 108.9939 25 C Isotropic = 64.5292 Anisotropy = 169.0493 XX= 164.4322 YX= 17.6921 ZX= 45.8307 XY= 16.0100 YY= 33.5132 ZY= -17.8335 XZ= 46.0673 YZ= -13.3637 ZZ= -4.3578 Eigenvalues: -22.7512 39.1101 177.2287 26 C Isotropic = 72.5275 Anisotropy = 166.3095 XX= 174.8002 YX= 19.4615 ZX= 27.6202 XY= 18.4049 YY= -16.4708 ZY= -1.4571 XZ= 30.9121 YZ= -2.7463 ZZ= 59.2530 Eigenvalues: -18.6594 52.8413 183.4005 27 C Isotropic = 65.3572 Anisotropy = 174.6718 XX= 171.7423 YX= 3.3783 ZX= 39.5498 XY= 6.2684 YY= 15.5683 ZY= 32.9611 XZ= 38.7614 YZ= 45.9595 ZZ= 8.7609 Eigenvalues: -30.8588 45.1253 181.8050 28 C Isotropic = 84.2242 Anisotropy = 135.5982 XX= 163.0556 YX= 14.4909 ZX= 41.6761 XY= 14.8387 YY= 73.6647 ZY= -25.4933 XZ= 41.6127 YZ= -26.4214 ZZ= 15.9524 Eigenvalues: -5.5578 83.6074 174.6230 29 C Isotropic = 64.6183 Anisotropy = 175.8309 XX= 171.9266 YX= 21.6287 ZX= 32.5248 XY= 18.1447 YY= -28.2185 ZY= -1.2582 XZ= 33.9541 YZ= -14.7780 ZZ= 50.1469 Eigenvalues: -31.8168 43.8329 181.8389 30 C Isotropic = 70.8297 Anisotropy = 172.2158 XX= 175.7209 YX= 7.4501 ZX= 37.5402 XY= 6.1541 YY= 13.6528 ZY= 34.3679 XZ= 37.0626 YZ= 36.5167 ZZ= 23.1154 Eigenvalues: -19.4653 46.3141 185.6402 31 C Isotropic = 81.4346 Anisotropy = 310.7904 XX= -8.8318 YX= -27.3501 ZX= -73.0057 XY= -27.3627 YY= 20.2178 ZY= 93.5389 XZ= -72.9036 YZ= 93.5967 ZZ= 232.9178 Eigenvalues: -29.2420 -15.0824 288.6282 32 H Isotropic = 23.9656 Anisotropy = 4.4135 XX= 22.0807 YX= -0.3839 ZX= -2.2201 XY= -0.2827 YY= 24.1705 ZY= 0.3875 XZ= -2.3962 YZ= 0.6064 ZZ= 25.6455 Eigenvalues: 20.9448 24.0440 26.9079 33 H Isotropic = 23.0857 Anisotropy = 7.4728 XX= 21.4374 YX= -2.9932 ZX= -2.5614 XY= -2.1911 YY= 24.9202 ZY= 2.6934 XZ= -2.4124 YZ= 1.3746 ZZ= 22.8995 Eigenvalues: 19.3760 21.8135 28.0676 34 H Isotropic = 25.4294 Anisotropy = 9.2319 XX= 26.4221 YX= -0.8406 ZX= 4.4391 XY= -0.0479 YY= 23.1417 ZY= -0.9920 XZ= 5.3582 YZ= -0.8264 ZZ= 26.7244 Eigenvalues: 21.6040 23.1002 31.5840 35 H Isotropic = 23.7933 Anisotropy = 4.7917 XX= 22.1535 YX= -1.2996 ZX= 1.7303 XY= 0.4977 YY= 26.8687 ZY= 0.6099 XZ= 1.6425 YZ= -1.5080 ZZ= 22.3577 Eigenvalues: 20.5660 23.8261 26.9878 36 H Isotropic = 22.8393 Anisotropy = 12.5904 XX= 17.7777 YX= -0.1759 ZX= -4.3563 XY= 0.0943 YY= 20.2081 ZY= -1.9571 XZ= -1.4867 YZ= 0.2273 ZZ= 30.5320 Eigenvalues: 17.1238 20.1612 31.2328 37 H Isotropic = 22.8609 Anisotropy = 8.8820 XX= 18.4030 YX= -1.2217 ZX= -1.7841 XY= -0.4806 YY= 22.0221 ZY= 1.1597 XZ= -2.4543 YZ= 0.7586 ZZ= 28.1577 Eigenvalues: 17.8618 21.9387 28.7823 38 H Isotropic = 23.4092 Anisotropy = 8.6279 XX= 18.3386 YX= -0.4061 ZX= -2.2747 XY= -0.2808 YY= 23.2651 ZY= 0.0993 XZ= -2.5470 YZ= -0.1942 ZZ= 28.6239 Eigenvalues: 17.7798 23.2868 29.1611 39 H Isotropic = 23.5734 Anisotropy = 6.1942 XX= 19.9663 YX= -1.0497 ZX= -1.4510 XY= -0.8793 YY= 26.1409 ZY= 1.4886 XZ= -1.4029 YZ= 2.1931 ZZ= 24.6128 Eigenvalues: 19.5319 23.4854 27.7028 40 H Isotropic = 23.5442 Anisotropy = 6.6937 XX= 19.8797 YX= 0.0573 ZX= -1.9743 XY= -0.1256 YY= 23.4316 ZY= -0.7004 XZ= -1.7667 YZ= -1.4746 ZZ= 27.3214 Eigenvalues: 19.4152 23.2108 28.0067 41 H Isotropic = 22.7815 Anisotropy = 8.6845 XX= 17.1769 YX= -1.3284 ZX= -3.0940 XY= -1.2271 YY= 25.0062 ZY= 2.5933 XZ= -2.4653 YZ= 1.6516 ZZ= 26.1615 Eigenvalues: 16.3348 23.4386 28.5712 42 H Isotropic = 26.2441 Anisotropy = 6.1092 XX= 25.1657 YX= 2.0696 ZX= -0.1844 XY= 1.0836 YY= 29.3426 ZY= 1.1284 XZ= -1.0558 YZ= 2.6917 ZZ= 24.2240 Eigenvalues: 22.9829 25.4325 30.3169 43 H Isotropic = 27.1077 Anisotropy = 5.2685 XX= 27.9932 YX= -2.1346 ZX= 1.5772 XY= -1.2281 YY= 24.2900 ZY= -0.7122 XZ= 1.2759 YZ= -1.5756 ZZ= 29.0400 Eigenvalues: 23.5776 27.1255 30.6201 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.04300 -24.75710 -24.75490 -19.23887 -14.46788 Alpha occ. eigenvalues -- -14.40916 -14.39798 -14.38348 -14.36633 -10.32828 Alpha occ. eigenvalues -- -10.31670 -10.30154 -10.29587 -10.29487 -10.29232 Alpha occ. eigenvalues -- -10.27983 -10.27937 -10.27699 -10.27509 -10.26788 Alpha occ. eigenvalues -- -10.26276 -10.25877 -10.25552 -10.25192 -10.25065 Alpha occ. eigenvalues -- -10.24826 -10.24279 -10.23112 -10.22355 -10.20414 Alpha occ. eigenvalues -- -8.05830 -6.00456 -6.00086 -5.99881 -1.24430 Alpha occ. eigenvalues -- -1.23600 -1.11122 -1.09713 -1.02516 -0.93872 Alpha occ. eigenvalues -- -0.93310 -0.91014 -0.89188 -0.87073 -0.85924 Alpha occ. eigenvalues -- -0.85665 -0.82808 -0.79564 -0.79404 -0.76801 Alpha occ. eigenvalues -- -0.75905 -0.73882 -0.69037 -0.67960 -0.65264 Alpha occ. eigenvalues -- -0.64992 -0.63422 -0.62703 -0.62016 -0.60994 Alpha occ. eigenvalues -- -0.59616 -0.58515 -0.56732 -0.56192 -0.54858 Alpha occ. eigenvalues -- -0.54079 -0.53157 -0.51892 -0.51202 -0.50789 Alpha occ. eigenvalues -- -0.49420 -0.48364 -0.47855 -0.47433 -0.47076 Alpha occ. eigenvalues -- -0.46820 -0.45830 -0.45609 -0.44925 -0.44669 Alpha occ. eigenvalues -- -0.43830 -0.43673 -0.43202 -0.42732 -0.42486 Alpha occ. eigenvalues -- -0.41974 -0.40086 -0.39928 -0.38666 -0.38538 Alpha occ. eigenvalues -- -0.38216 -0.37779 -0.37250 -0.36030 -0.35239 Alpha occ. eigenvalues -- -0.34428 -0.33647 -0.33506 -0.32678 -0.32074 Alpha occ. eigenvalues -- -0.30452 -0.29303 -0.29195 -0.27978 -0.27049 Alpha occ. eigenvalues -- -0.26666 -0.24472 -0.19523 Alpha virt. eigenvalues -- -0.15958 -0.07890 -0.03052 -0.02022 -0.00271 Alpha virt. eigenvalues -- 0.00320 0.00644 0.01049 0.02720 0.03162 Alpha virt. eigenvalues -- 0.05206 0.06218 0.08153 0.09697 0.10034 Alpha virt. eigenvalues -- 0.10567 0.11527 0.12530 0.13700 0.13940 Alpha virt. eigenvalues -- 0.14727 0.15161 0.15534 0.16203 0.16812 Alpha virt. eigenvalues -- 0.17176 0.17431 0.17693 0.18189 0.18822 Alpha virt. eigenvalues -- 0.19803 0.20150 0.20643 0.21730 0.22085 Alpha virt. eigenvalues -- 0.22980 0.23703 0.24688 0.25382 0.26483 Alpha virt. eigenvalues -- 0.27019 0.28336 0.29094 0.29839 0.30695 Alpha virt. eigenvalues -- 0.31939 0.32572 0.33927 0.34505 0.35090 Alpha virt. eigenvalues -- 0.35968 0.37040 0.38280 0.39790 0.40055 Alpha virt. eigenvalues -- 0.40982 0.43163 0.44244 0.45083 0.46796 Alpha virt. eigenvalues -- 0.47633 0.48202 0.49090 0.49453 0.49789 Alpha virt. eigenvalues -- 0.50378 0.51320 0.52059 0.53033 0.53495 Alpha virt. eigenvalues -- 0.53630 0.53896 0.54424 0.54699 0.55400 Alpha virt. eigenvalues -- 0.56019 0.56263 0.57282 0.57460 0.57714 Alpha virt. eigenvalues -- 0.58507 0.58953 0.59216 0.59559 0.59761 Alpha virt. eigenvalues -- 0.60344 0.61308 0.61812 0.62159 0.62355 Alpha virt. eigenvalues -- 0.63720 0.64167 0.64824 0.65425 0.65740 Alpha virt. eigenvalues -- 0.66143 0.66455 0.66710 0.67167 0.68099 Alpha virt. eigenvalues -- 0.70030 0.70284 0.70593 0.71292 0.72018 Alpha virt. eigenvalues -- 0.72273 0.72769 0.73718 0.74462 0.75527 Alpha virt. eigenvalues -- 0.75966 0.77005 0.77280 0.77549 0.78240 Alpha virt. eigenvalues -- 0.78747 0.78977 0.79494 0.80081 0.80523 Alpha virt. eigenvalues -- 0.81820 0.82271 0.82942 0.83205 0.83409 Alpha virt. eigenvalues -- 0.84094 0.84578 0.85592 0.86051 0.86444 Alpha virt. eigenvalues -- 0.86830 0.87530 0.87953 0.88370 0.88792 Alpha virt. eigenvalues -- 0.89858 0.90051 0.90395 0.91468 0.92280 Alpha virt. eigenvalues -- 0.92685 0.93861 0.94326 0.94868 0.96218 Alpha virt. eigenvalues -- 0.97066 0.97922 0.98737 0.99328 1.00568 Alpha virt. eigenvalues -- 1.01322 1.02418 1.03893 1.05287 1.05964 Alpha virt. eigenvalues -- 1.07562 1.09781 1.10925 1.11297 1.12482 Alpha virt. eigenvalues -- 1.12917 1.14958 1.16035 1.16186 1.17861 Alpha virt. eigenvalues -- 1.19187 1.19973 1.21298 1.22254 1.22409 Alpha virt. eigenvalues -- 1.23687 1.23749 1.24766 1.25325 1.27434 Alpha virt. eigenvalues -- 1.27670 1.29284 1.29896 1.30391 1.30987 Alpha virt. eigenvalues -- 1.31396 1.33003 1.34323 1.35137 1.35317 Alpha virt. eigenvalues -- 1.36128 1.36323 1.36878 1.37339 1.38026 Alpha virt. eigenvalues -- 1.38901 1.39859 1.40859 1.41830 1.42266 Alpha virt. eigenvalues -- 1.43508 1.44220 1.45521 1.46220 1.46902 Alpha virt. eigenvalues -- 1.47258 1.48539 1.49380 1.49684 1.50315 Alpha virt. eigenvalues -- 1.51392 1.51594 1.52987 1.53820 1.54732 Alpha virt. eigenvalues -- 1.57363 1.58224 1.61255 1.62260 1.63864 Alpha virt. eigenvalues -- 1.66007 1.66642 1.68432 1.70093 1.71506 Alpha virt. eigenvalues -- 1.72463 1.74265 1.75262 1.76042 1.76622 Alpha virt. eigenvalues -- 1.77265 1.78084 1.78861 1.79648 1.80498 Alpha virt. eigenvalues -- 1.81290 1.81739 1.82798 1.83134 1.84125 Alpha virt. eigenvalues -- 1.85099 1.86655 1.87517 1.87999 1.88386 Alpha virt. eigenvalues -- 1.88944 1.90849 1.91062 1.91599 1.91901 Alpha virt. eigenvalues -- 1.92698 1.92814 1.94543 1.94735 1.95569 Alpha virt. eigenvalues -- 1.95752 1.96457 1.96690 1.97942 1.99299 Alpha virt. eigenvalues -- 2.00012 2.00872 2.02185 2.02540 2.03030 Alpha virt. eigenvalues -- 2.04453 2.04887 2.05671 2.06070 2.06795 Alpha virt. eigenvalues -- 2.08151 2.09221 2.09706 2.10440 2.11242 Alpha virt. eigenvalues -- 2.12417 2.12757 2.14551 2.15719 2.16610 Alpha virt. eigenvalues -- 2.18629 2.19774 2.21800 2.22532 2.24135 Alpha virt. eigenvalues -- 2.24311 2.25278 2.26241 2.27386 2.27893 Alpha virt. eigenvalues -- 2.27994 2.29392 2.30244 2.30553 2.31104 Alpha virt. eigenvalues -- 2.31882 2.32445 2.34003 2.35197 2.36447 Alpha virt. eigenvalues -- 2.37423 2.38450 2.38814 2.39305 2.39997 Alpha virt. eigenvalues -- 2.41658 2.42636 2.43202 2.44062 2.44661 Alpha virt. eigenvalues -- 2.47003 2.47046 2.48031 2.48910 2.49180 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-0.000000 -0.000001 -0.000025 0.000000 0.471010 37 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 38 H -0.000200 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.005215 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.005373 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000176 -0.000000 -0.000000 0.000000 -0.000000 0.000075 42 H 0.000000 -0.000020 -0.000089 0.000000 -0.000000 0.000433 43 H 0.000000 0.000005 0.001058 -0.000007 -0.000000 0.000126 37 38 39 40 41 42 1 S -0.027765 0.000007 -0.000000 -0.000000 0.000088 -0.000024 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 0.013340 4 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.002861 5 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000196 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000172 7 N 0.000000 0.000000 0.000000 0.000000 -0.000000 0.004660 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.028457 9 N 0.003776 0.000019 0.000001 -0.000003 0.015438 0.000002 10 N 0.000000 -0.000000 0.000534 0.000513 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000067 12 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.003829 13 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.372972 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000000 -0.028966 15 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.006206 16 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000045 17 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000011 18 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000011 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000104 20 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.001040 21 C -0.000080 0.000000 0.000000 -0.000000 -0.000034 -0.000737 22 C 0.002591 -0.000001 -0.000000 0.000000 -0.000296 0.000165 23 C 0.360982 0.004260 0.000005 0.000001 0.000561 0.000000 24 C -0.006330 -0.010324 -0.000166 -0.000158 -0.011240 0.000000 25 C -0.004696 -0.035187 0.002596 0.002743 -0.038351 0.000000 26 C 0.002263 0.373484 -0.027760 0.000469 0.004276 0.000000 27 C 0.000075 -0.030195 0.379810 0.003820 0.000442 -0.000000 28 C 0.000001 0.003328 -0.037851 -0.038853 0.003396 0.000000 29 C 0.000001 0.000504 0.003740 0.380524 -0.032438 -0.000000 30 C -0.000168 0.004252 0.000534 -0.027668 0.377701 -0.000000 31 C 0.000000 -0.000200 -0.005215 -0.005373 -0.000176 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000020 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000089 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 35 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000075 0.000433 37 H 0.443794 0.002500 -0.000002 0.000000 -0.000008 0.000000 38 H 0.002500 0.531921 -0.004150 0.000014 -0.000127 0.000000 39 H -0.000002 -0.004150 0.511350 -0.000126 0.000014 0.000000 40 H 0.000000 0.000014 -0.000126 0.511085 -0.003998 0.000000 41 H -0.000008 -0.000127 0.000014 -0.003998 0.509650 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.485750 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.017458 43 1 S 0.000982 2 F -0.000000 3 F 0.000149 4 O -0.001422 5 H -0.000287 6 N 0.000118 7 N 0.002521 8 N -0.036629 9 N -0.000025 10 N 0.000000 11 C -0.000212 12 C -0.000961 13 C 0.386308 14 C -0.040498 15 C 0.005802 16 C 0.000003 17 C -0.000000 18 C -0.000000 19 C -0.000000 20 C 0.000020 21 C -0.002477 22 C 0.001061 23 C -0.000002 24 C -0.000002 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 0.000005 33 H 0.001058 34 H -0.000007 35 H -0.000000 36 H 0.000126 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H 0.000000 41 H -0.000000 42 H -0.017458 43 H 0.509556 Mulliken charges: 1 1 S 0.413070 2 F -0.301327 3 F -0.312160 4 O -0.564996 5 H 0.353479 6 N -0.510644 7 N -0.282745 8 N -0.298365 9 N -0.498102 10 N -0.520313 11 C 0.189848 12 C 0.282087 13 C -0.072876 14 C 0.150036 15 C -0.006859 16 C -0.235651 17 C 0.353112 18 C -0.229851 19 C -0.166186 20 C 0.303451 21 C -0.077521 22 C 0.048147 23 C -0.358450 24 C 0.290739 25 C 0.054477 26 C -0.152086 27 C -0.114296 28 C 0.048384 29 C -0.108063 30 C -0.134392 31 C 0.283422 32 H 0.164110 33 H 0.185510 34 H 0.156734 35 H 0.153310 36 H 0.213821 37 H 0.223066 38 H 0.159895 39 H 0.176686 40 H 0.177009 41 H 0.175027 42 H 0.197193 43 H 0.192270 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.413070 2 F -0.301327 3 F -0.312160 4 O -0.211517 6 N -0.510644 7 N -0.282745 8 N -0.298365 9 N -0.498102 10 N -0.520313 11 C 0.353958 12 C 0.467597 13 C 0.316587 14 C 0.150036 15 C -0.006859 16 C -0.078917 17 C 0.353112 18 C -0.076541 19 C -0.166186 20 C 0.303451 21 C 0.136300 22 C 0.048147 23 C -0.135383 24 C 0.290739 25 C 0.054477 26 C 0.007809 27 C 0.062390 28 C 0.048384 29 C 0.068945 30 C 0.040635 31 C 0.283422 Electronic spatial extent (au): = 101903.5571 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2057 Y= -8.6913 Z= 5.7301 Tot= 10.4123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -183.2331 YY= -305.0991 ZZ= -184.8058 XY= -8.4491 XZ= 36.1647 YZ= -36.4971 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 41.1462 YY= -80.7198 ZZ= 39.5736 XY= -8.4491 XZ= 36.1647 YZ= -36.4971 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1154.4162 YYY= -5518.8305 ZZZ= -5129.2109 XYY= -523.2099 XXY= -1395.8176 XXZ= -1158.2563 XZZ= 44.0681 YZZ= -2284.2278 YYZ= -2001.6160 XYZ= 187.7763 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7844.3520 YYYY= -79434.0105 ZZZZ= -109044.0695 XXXY= -8336.9275 XXXZ= -5448.6906 YYYX= -10122.8512 YYYZ= -37313.4788 ZZZX= -1181.9356 ZZZY= -50912.8281 XXYY= -12350.0358 XXZZ= -12480.6323 YYZZ= -35082.6107 XXYZ= -9038.5260 YYXZ= -953.8489 ZZXY= -81.2349 N-N= 2.801384415094D+03 E-N=-9.707701655643D+03 KE= 1.741013656034D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPF\6-31G(d,p)\C21H13F2N5O1S1\J ACOL\30-Jun-2023\0\\# APF/6-31G(d,p) nmr=giao nosymm scrf=(cpcm, solve nt=chloroform)\\isavuconazole_2113413_APF_chloroform_NMR\\0,1\S,0,2.18 8306,5.347829,7.722857\F,0,-0.344095,7.42291,1.453281\F,0,2.950014,10. 166724,4.809992\O,0,2.719522,5.927454,5.037974\H,0,1.771461,5.742808,4 .994542\N,0,5.17923,6.080575,1.628699\N,0,4.919259,8.144663,2.520672\N ,0,4.750543,7.19248,3.46595\N,0,1.879733,7.719599,8.749509\N,0,-0.0966 06,9.160462,15.95038\C,0,5.173795,7.427113,1.441488\C,0,4.904918,5.972 064,2.915322\C,0,4.413374,7.545205,4.822136\C,0,2.912827,7.320034,5.13 4174\C,0,2.012012,8.10409,4.118703\C,0,1.196085,7.402883,3.224927\C,0, 0.435484,8.112366,2.306437\C,0,0.408444,9.509772,2.296062\C,0,1.248411 ,10.183508,3.158237\C,0,2.047291,9.496761,4.029116\C,0,2.560826,7.8397 03,6.471362\C,0,2.201594,7.117191,7.595872\C,0,1.753337,5.496161,9.349 035\C,0,1.63589,6.839037,9.731222\C,0,1.266571,7.314691,11.074062\C,0, 1.078597,6.427625,12.143052\C,0,0.727846,6.898031,13.398753\C,0,0.5601 39,8.274455,13.603996\C,0,0.748093,9.170786,12.542195\C,0,1.098253,8.6 89874,11.291058\C,0,0.198002,8.763484,14.898065\H,0,5.368846,7.893625, 0.48529\H,0,4.809612,5.058635,3.484119\H,0,1.179775,6.320363,3.182977\ H,0,-0.313665,10.013223,1.654318\H,0,2.57327,8.916985,6.600304\H,0,1.5 94798,4.613722,9.953841\H,0,1.209394,5.359458,12.007203\H,0,0.584682,6 .206685,14.221911\H,0,0.618308,10.235441,12.703552\H,0,1.245108,9.3751 46,10.463879\H,0,4.669888,8.593163,4.962551\H,0,4.995827,6.929216,5.51 192\\Version=ES64L-G16RevA.03\HF=-1753.5401766\RMSD=4.244e-09\Dipole=0 .0809379,-3.4194266,2.2544128\Quadrupole=30.5911953,-60.0131693,29.421 974,-6.2816626,26.8875979,-27.1346974\PG=C01 [X(C21H13F2N5O1S1)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 24 minutes 33.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 18.8 seconds. File lengths (MBytes): RWF= 262 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 30 12:33:00 2023.