Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_PW6B95D3_opt_dmso_UV.com Output=isavuconazole_2113413_PW6B95D3_opt_dmso_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-102706.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= 102708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 28-Jun-2023 ****************************************** %mem=5000mb %nproc=4 Will use up to 4 processors via shared memory. %chk=isavuconazole_2113413_PW6B95D3_opt_dmso_UV.chk ---------------------------------------------------------------------- # PW6B95D3/6-311++G(2d,3p) TD=(NStates=10) 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=4,6=6,7=1512,11=9,25=1,30=1,70=2101,72=21,74=-76/1,2,3,8; 4//1; 5/5=2,38=5,53=21/2; 8/6=1,10=2,108=10/1; 9/41=10,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 2.23335 5.34431 7.76208 F -0.1928 7.36449 1.40883 F 2.98863 10.10126 4.8498 O 2.75331 5.8997 5.08946 H 1.81023 5.70827 5.01722 N 4.8795 6.22323 1.53562 N 4.82276 8.23167 2.56576 N 4.70275 7.23042 3.46541 N 1.8992 7.71713 8.76676 N -0.12907 9.16866 15.92718 C 4.92975 7.57534 1.42889 C 4.727 6.04509 2.83238 C 4.43548 7.5146 4.85057 C 2.93941 7.29277 5.17222 C 2.05632 8.05733 4.14499 C 1.27653 7.3462 3.23406 C 0.55519 8.05694 2.29244 C 0.53858 9.4485 2.26819 C 1.34368 10.15666 3.14454 C 2.09387 9.4431 4.03554 C 2.58451 7.82148 6.49973 C 2.22949 7.10536 7.62068 C 1.79617 5.50295 9.37347 C 1.66017 6.84851 9.74919 C 1.27922 7.32397 11.08433 C 1.08466 6.43818 12.14707 C 0.72238 6.90853 13.39544 C 0.55062 8.28095 13.59427 C 0.74483 9.17577 12.53758 C 1.10654 8.69542 11.29414 C 0.1756 8.77078 14.88216 H 5.05537 8.08932 0.49045 H 4.63419 5.10836 3.35348 H 1.25825 6.26756 3.20215 H -0.14629 9.93417 1.57924 H 2.59201 8.89556 6.61891 H 1.64852 4.6288 9.98585 H 1.21786 5.37485 12.01201 H 0.57341 6.22111 14.21473 H 0.6112 10.23563 12.69637 H 1.25831 9.37661 10.47036 H 4.71346 8.54539 5.03383 H 5.02086 6.85112 5.48362 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.233353 5.344308 7.762076 2 9 0 -0.192803 7.364493 1.408831 3 9 0 2.988634 10.101256 4.849799 4 8 0 2.753314 5.899695 5.089462 5 1 0 1.810226 5.708269 5.017225 6 7 0 4.879504 6.223228 1.535619 7 7 0 4.822755 8.231668 2.565758 8 7 0 4.702746 7.230422 3.465411 9 7 0 1.899197 7.717134 8.766762 10 7 0 -0.129071 9.168658 15.927183 11 6 0 4.929750 7.575340 1.428890 12 6 0 4.726995 6.045092 2.832376 13 6 0 4.435485 7.514597 4.850573 14 6 0 2.939406 7.292769 5.172215 15 6 0 2.056324 8.057331 4.144993 16 6 0 1.276532 7.346196 3.234060 17 6 0 0.555192 8.056939 2.292436 18 6 0 0.538580 9.448501 2.268190 19 6 0 1.343675 10.156658 3.144543 20 6 0 2.093874 9.443096 4.035544 21 6 0 2.584514 7.821475 6.499730 22 6 0 2.229486 7.105357 7.620684 23 6 0 1.796168 5.502946 9.373472 24 6 0 1.660169 6.848507 9.749190 25 6 0 1.279218 7.323970 11.084326 26 6 0 1.084665 6.438178 12.147074 27 6 0 0.722381 6.908533 13.395442 28 6 0 0.550622 8.280953 13.594275 29 6 0 0.744828 9.175773 12.537579 30 6 0 1.106539 8.695420 11.294141 31 6 0 0.175597 8.770775 14.882158 32 1 0 5.055365 8.089320 0.490447 33 1 0 4.634193 5.108357 3.353481 34 1 0 1.258249 6.267560 3.202146 35 1 0 -0.146289 9.934174 1.579243 36 1 0 2.592008 8.895556 6.618912 37 1 0 1.648516 4.628800 9.985848 38 1 0 1.217862 5.374846 12.012005 39 1 0 0.573405 6.221111 14.214729 40 1 0 0.611202 10.235630 12.696372 41 1 0 1.258314 9.376607 10.470361 42 1 0 4.713461 8.545389 5.033825 43 1 0 5.020861 6.851117 5.483615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 7.094442 0.000000 3 F 5.628531 5.426940 0.000000 4 O 2.778791 4.936829 4.214965 0.000000 5 H 2.801020 4.446989 4.551375 0.965027 0.000000 6 N 6.822271 5.200660 5.440430 4.153933 4.669821 7 N 6.484101 5.219798 3.475083 4.011205 4.631691 8 N 5.302514 5.311675 3.618895 2.865076 3.618252 9 N 2.598337 7.657674 4.713121 4.189885 4.254701 10 N 9.320712 14.630161 11.545487 11.681201 11.608719 11 C 7.235835 5.126930 4.674484 4.576510 5.108183 12 C 5.568778 5.288829 4.852253 3.001832 3.659857 13 C 4.246927 5.769677 2.963812 2.344072 3.191015 14 C 3.316985 4.896829 2.827362 1.407883 1.951848 15 C 4.524944 3.609041 2.354481 2.456259 2.517825 16 C 5.042419 2.343233 3.623846 2.777727 2.479377 17 C 6.331789 1.348976 4.079335 4.160384 3.809965 18 C 7.063954 2.369917 3.618502 5.045656 4.812859 19 C 6.728436 3.629001 2.369991 4.887896 4.848997 20 C 5.541350 4.055749 1.377237 3.755169 3.872091 21 C 2.802354 5.817179 2.843059 2.389684 2.694992 22 C 1.766720 6.672462 4.150846 2.852210 2.984231 23 C 1.677168 8.417652 6.559729 4.407525 4.361106 24 C 2.557299 8.559284 6.029032 4.879372 4.869718 25 C 3.983313 9.786914 7.035961 6.335607 6.300966 26 C 4.663072 10.853564 8.384120 7.272155 7.203746 27 C 6.038597 12.030142 9.399862 8.609979 8.533379 28 C 6.743146 12.242452 9.258686 9.102422 9.042737 29 C 6.300894 11.314103 8.061833 8.380999 8.349514 30 C 4.997514 10.058778 6.859169 7.001856 6.986982 31 C 8.165207 13.551527 10.503884 10.525427 10.457909 32 H 8.268944 5.376995 5.227161 5.589708 6.057396 33 H 5.025477 5.672011 5.465883 2.679095 3.332076 34 H 4.753544 2.554367 4.517324 2.435674 1.977877 35 H 8.059590 2.575745 4.533453 6.083285 5.788432 36 H 3.747909 6.102808 2.177334 3.367554 3.651764 37 H 2.408142 9.189107 7.623824 5.177871 5.087103 38 H 4.369674 10.880072 8.761951 7.110181 7.027732 39 H 6.720189 12.879651 10.420690 9.387535 9.294451 40 H 7.134682 11.674692 8.199936 9.014103 8.994663 41 H 4.954285 9.394981 5.925356 6.578603 6.595302 42 H 4.882746 6.213415 2.330154 3.293170 4.059347 43 H 3.902827 6.636996 3.885238 2.490448 3.439738 6 7 8 9 10 6 N 0.000000 7 N 2.257928 0.000000 8 N 2.183983 1.351396 0.000000 9 N 7.962626 6.874910 6.016735 0.000000 10 N 15.520261 14.280273 13.505516 7.582376 0.000000 11 C 1.357248 1.317074 2.077960 7.940323 15.437967 12 C 1.317790 2.204851 1.343997 6.783001 14.311255 13 C 3.585207 2.425809 1.439047 4.670151 12.093898 14 C 4.258254 3.349948 2.454880 3.766018 11.340364 15 C 4.259473 3.190222 2.854673 4.636936 12.034575 16 C 4.138498 3.715695 3.435967 5.579973 12.900095 17 C 4.757619 4.279875 4.388759 6.621081 13.697097 18 C 5.457350 4.463562 4.867596 6.861512 13.678164 19 C 5.528345 4.018031 4.466450 6.153798 12.905077 20 C 4.937298 3.327855 3.468024 5.039967 12.100739 21 C 5.697699 4.544680 3.747445 2.370650 9.902288 22 C 6.695429 5.791882 4.837246 1.340469 8.877946 23 C 8.453266 7.934174 6.807169 2.298117 7.752104 24 C 8.844085 7.969742 6.992068 1.332971 6.837549 25 C 10.264088 9.270737 8.353272 2.431060 5.370234 26 C 11.271645 10.439901 9.438720 3.704821 4.818496 27 C 12.585973 11.655291 10.702917 4.843904 3.498978 28 C 12.976311 11.827161 10.997165 5.043950 2.586979 29 C 12.118424 10.814714 10.087306 4.204671 3.500452 30 C 10.750616 9.497894 8.738875 2.823649 4.818274 31 C 14.378694 13.174992 12.377798 6.440421 1.158970 32 H 2.146069 2.093152 3.116481 8.865512 16.319809 33 H 2.146564 3.226629 2.126120 6.602237 14.045380 34 H 3.986573 4.119273 3.586220 5.785934 13.125075 35 H 6.247529 5.344449 5.863535 7.794851 14.368357 36 H 6.181735 4.673867 4.143966 2.545963 9.701689 37 H 9.186286 8.838223 7.655903 3.329687 7.685674 38 H 11.130231 10.506582 9.414449 4.059819 5.615680 39 H 13.390382 12.561761 11.559325 5.803116 3.480518 40 H 12.604768 11.152685 10.534830 4.841858 3.482036 41 H 10.143295 8.746363 8.095650 2.463094 5.634269 42 H 4.202077 2.490325 2.046748 4.747726 11.937497 43 H 4.000112 3.234046 2.078032 4.612356 11.872696 11 12 13 14 15 11 C 0.000000 12 C 2.086275 0.000000 13 C 3.457731 2.513472 0.000000 14 C 4.248976 3.197971 1.546258 0.000000 15 C 3.983228 3.592291 2.540238 1.555498 0.000000 16 C 4.081317 3.709436 3.552528 2.554300 1.394126 17 C 4.484909 4.662939 4.679196 3.815961 2.384400 18 C 4.847219 5.426262 5.059106 4.341026 2.785909 19 C 4.739895 5.333786 4.410251 3.854824 2.432271 20 C 4.280812 4.464008 3.141102 2.575044 1.390588 21 C 5.592328 4.603830 2.497997 1.472336 2.424747 22 C 6.771309 5.503599 3.564747 2.556191 3.607862 23 C 8.788091 7.188157 5.609755 4.707549 5.824908 24 C 8.969160 7.608759 5.669436 4.773103 5.746757 25 C 10.325552 9.034233 6.989852 6.140868 7.021115 26 C 11.443657 10.009230 8.100963 7.267671 8.221866 27 C 12.702163 11.329644 9.336447 8.525509 9.416472 28 C 12.948793 11.758386 9.598530 8.809875 9.571106 29 C 11.978227 10.947593 8.687377 7.912677 8.567755 30 C 10.639300 9.577756 7.348183 6.542538 7.240136 31 C 14.318570 13.165934 10.970749 10.203241 10.923958 32 H 1.077325 3.125912 4.441312 5.199108 4.727682 33 H 3.142835 1.075935 2.840908 3.309343 3.996041 34 H 4.281897 3.495486 3.790414 2.785411 2.174664 35 H 5.599364 6.359575 6.127692 5.422913 3.867443 36 H 5.843316 5.198189 2.903873 2.186903 2.666431 37 H 9.626532 7.915496 6.516600 5.651034 6.785036 38 H 11.429025 9.850321 8.137428 7.309232 8.353958 39 H 13.575322 12.117807 10.211571 9.408160 10.342646 40 H 12.356502 11.480365 9.142523 8.407967 8.942005 41 H 9.923316 9.026049 6.718892 5.936228 6.510575 42 H 3.739429 3.331373 1.083229 2.176116 2.844046 43 H 4.119902 2.786593 1.087940 2.150461 3.469199 16 17 18 19 20 16 C 0.000000 17 C 1.382803 0.000000 18 C 2.428408 1.391872 0.000000 19 C 2.812689 2.399294 1.384796 0.000000 20 C 2.389019 2.706917 2.354253 1.365962 0.000000 21 C 3.549832 4.677063 4.973831 4.272007 2.990417 22 C 4.495397 5.665598 6.082654 5.489165 4.282131 23 C 6.431172 7.629153 8.223987 7.788539 6.641302 24 C 6.545364 7.634426 7.998956 7.393605 6.290131 25 C 7.850298 8.852050 9.098705 8.430209 7.405382 26 C 8.961201 10.000731 10.341789 9.743703 8.708901 27 C 10.185888 11.163491 11.414944 10.771131 9.793503 28 C 10.427597 11.304060 11.386111 10.646319 9.752002 29 C 9.496606 10.307798 10.275080 9.463080 8.612548 30 C 8.173996 9.041147 9.075103 8.282958 7.363496 31 C 11.786419 12.615655 12.637375 11.876729 11.035436 32 H 4.728554 4.847656 5.040743 5.009467 4.813611 33 H 4.036839 5.143754 6.065373 6.029636 5.070344 34 H 1.079263 2.126908 3.392430 3.890463 3.387750 35 H 3.385331 2.127142 1.086081 2.172477 3.360491 36 H 3.948192 4.854925 4.842633 3.901276 2.687327 37 H 7.287610 8.493296 9.166445 8.800772 7.666936 38 H 8.996776 10.104592 10.582912 10.075388 8.996776 39 H 11.060529 12.062822 12.374856 11.774161 10.784657 40 H 9.915989 10.629756 10.458099 9.580198 8.822492 41 H 7.515780 8.313505 8.234002 7.367725 6.489180 42 H 4.060751 5.004498 5.088613 4.185813 2.943583 43 H 4.396089 5.619593 6.097229 5.469877 4.169235 21 22 23 24 25 21 C 0.000000 22 C 1.376738 0.000000 23 C 3.775640 2.414074 0.000000 24 C 3.515689 2.218250 1.403636 0.000000 25 C 4.792685 3.598280 2.551546 1.467575 0.000000 26 C 6.004628 4.716349 3.012269 2.499884 1.397108 27 C 7.200823 5.971427 4.393738 3.765395 2.413278 28 C 7.394620 6.315410 5.204218 4.250609 2.783256 29 C 6.455555 5.537751 4.960499 3.745548 2.413854 30 C 5.092599 4.157355 3.788990 2.470722 1.398111 31 C 8.773206 7.727942 6.606858 5.678594 4.211265 32 H 6.502948 7.732662 9.809171 9.939381 11.272769 33 H 4.632610 5.289579 6.667112 7.264849 8.713826 34 H 3.879135 4.600944 6.241735 6.585046 7.952685 35 H 6.010988 7.081350 9.173817 8.918109 9.959510 36 H 1.080699 2.083214 4.441933 3.854526 4.912558 37 H 4.818951 3.473451 1.077468 2.232318 2.933765 38 H 6.183762 4.827189 2.704201 2.736356 2.159499 39 H 8.131847 6.856087 5.044668 4.638504 3.393213 40 H 6.936892 6.179002 5.902890 4.610728 3.394511 41 H 4.465776 3.771261 4.061736 2.659486 2.142594 42 H 2.684277 3.864669 6.049760 5.868276 7.063600 43 H 2.812449 3.524695 5.229455 5.430413 6.752144 26 27 28 29 30 26 C 0.000000 27 C 1.382355 0.000000 28 C 2.403209 1.397345 0.000000 29 C 2.786110 2.424213 1.398222 0.000000 30 C 2.413113 2.784961 2.402383 1.381199 0.000000 31 C 3.707843 2.444840 1.428010 2.446446 3.707586 32 H 12.424560 13.664110 13.857840 12.841125 11.518697 33 H 9.575743 10.926293 11.472348 10.771197 9.400290 34 H 8.948239 10.227477 10.608998 9.791405 8.449728 35 H 11.198941 12.228313 12.148243 11.020635 9.873365 36 H 6.234690 7.305144 7.293880 6.206546 4.909627 37 H 2.874487 4.204788 5.250175 5.291781 4.306131 38 H 1.080120 2.124052 3.375536 3.866140 3.399108 39 H 2.140958 1.079803 2.151379 3.401800 3.864747 40 H 3.866075 3.401563 2.151897 1.079985 2.140994 41 H 3.387608 3.864546 3.385281 2.139484 1.079660 42 H 8.258741 9.408754 9.522629 8.511977 7.226614 43 H 7.750216 9.004290 9.370714 8.570116 7.244693 31 32 33 34 35 31 C 0.000000 32 H 15.211767 0.000000 33 H 12.891966 4.154575 0.000000 34 H 11.994203 5.009013 3.572625 0.000000 35 H 13.357569 5.625493 7.020644 4.248600 0.000000 36 H 8.610218 6.654038 5.401522 4.512158 5.828830 37 H 6.580220 10.665105 7.289207 6.989739 10.101452 38 H 4.566884 12.443516 9.311948 8.855065 11.466948 39 H 2.665427 14.557956 11.648817 11.033955 13.189401 40 H 2.667061 13.165935 11.391356 10.310411 11.146983 41 H 4.582932 10.755156 8.959046 7.905259 9.018635 42 H 10.845860 4.578993 3.826621 4.525709 6.122094 43 H 10.746827 5.144518 2.779244 4.438794 7.172782 36 37 38 39 40 36 H 0.000000 37 H 5.516488 0.000000 38 H 6.585524 2.201672 0.000000 39 H 8.302039 4.644863 2.446116 0.000000 40 H 6.531073 6.313438 4.946071 4.292225 0.000000 41 H 4.104121 4.788390 4.288635 4.944345 2.472205 42 H 2.671269 7.018268 8.424165 10.335924 8.854381 43 H 3.371640 6.048265 7.698185 9.818815 9.106255 41 42 43 41 H 0.000000 42 H 6.494989 0.000000 43 H 6.738137 1.779709 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): 0.3356115 0.0584201 0.0556193 Standard basis: 6-311++G(2d,3p) (5D, 7F) 987 basis functions, 1469 primitive gaussians, 1047 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2822.0429548684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2822.0077638384 Hartrees. ------------------------------------------------------------------------------ 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= 987 RedAO= T EigKep= 1.15D-06 NBF= 987 NBsUse= 980 1.00D-06 EigRej= 9.69D-07 NBFU= 980 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 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= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2426 2203. Error on total polarization charges = 0.02556 SCF Done: E(RPW6B95D3) = -1757.22121137 A.U. after 18 cycles NFock= 18 Conv=0.52D-08 -V/T= 2.0028 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1428 too small for GESVD, short by 6290 words or 6290 for optimal perf. Range of M.O.s used for correlation: 35 980 NBasis= 987 NAE= 108 NBE= 108 NFC= 34 NFV= 0 NROrb= 946 NOA= 74 NOB= 74 NVA= 872 NVB= 872 **** Warning!!: The largest alpha MO coefficient is 0.15140074D+03 **** Warning!!: The smallest alpha delta epsilon is 0.43104007D-01 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 46.8260, EpsInf= 2.0079) Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1748 1250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1333. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2426 2203. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 5 was old state 6 New state 6 was old state 5 New state 8 was old state 13 New state 9 was old state 8 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 118 NMult 100 NNew 18 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2826 -1.3058 2.3541 7.3265 0.1551 2 -0.1039 0.3742 -0.9450 1.0439 0.0378 3 0.2225 -0.3554 1.1796 1.5674 0.0776 4 0.5580 0.1663 -1.7656 3.4565 0.2148 5 0.0996 0.1041 -0.3127 0.1185 0.0082 6 -0.0589 0.2695 0.2950 0.1632 0.0115 7 -0.1236 -0.0551 0.4897 0.2581 0.0190 8 0.0145 0.0252 -0.1599 0.0264 0.0021 9 0.1274 0.1048 -0.3771 0.1694 0.0143 10 0.3025 0.0587 -0.6805 0.5581 0.0478 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0093 0.0425 -0.0759 0.0077 0.1608 2 0.0057 -0.0207 0.0518 0.0031 0.0385 3 -0.0167 0.0267 -0.0884 0.0088 0.0791 4 -0.0527 -0.0156 0.1662 0.0306 0.2191 5 -0.0109 -0.0111 0.0330 0.0013 0.0085 6 0.0065 -0.0288 -0.0317 0.0019 0.0118 7 0.0137 0.0063 -0.0545 0.0032 0.0193 8 -0.0012 -0.0031 0.0196 0.0004 0.0022 9 -0.0172 -0.0135 0.0483 0.0028 0.0148 10 -0.0400 -0.0075 0.0886 0.0095 0.0493 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -1.5066 0.4122 0.3180 2 0.8247 -0.1809 -0.1766 3 -1.7131 0.3412 0.3567 4 2.2342 -1.4826 0.5823 5 0.8503 -0.3397 0.1145 6 0.1749 0.2300 -0.1820 7 -0.9216 0.4033 -0.1649 8 0.4423 0.0273 -0.6262 9 0.7620 -0.3842 0.2463 10 1.3816 -0.8673 0.7148 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0679 1.3761 -1.8813 -0.0101 -0.2637 -0.7570 2 0.0435 -0.6180 1.2658 -0.0032 0.1596 0.5723 3 -0.1174 0.7639 -2.2787 -0.1817 -0.2946 -1.0288 4 -0.4799 -0.3052 5.4222 -0.8393 -0.2087 2.2605 5 -0.2398 -0.3195 0.1806 -0.1335 0.2073 0.2079 6 0.0251 -0.6568 -1.2668 -0.0144 0.0822 -1.0013 7 0.0936 0.1825 -2.0885 0.2095 0.1102 -0.6453 8 -0.0588 -0.0814 0.4753 0.0240 0.1228 0.2632 9 -0.2437 -0.3822 1.1408 -0.2996 0.0379 0.5317 10 -0.5006 -0.1873 1.9513 -0.5756 0.0939 1.0569 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 59.6743 -43.5067 147.7788 54.6488 86.98 2 -14.8099 -6.4103 12.2718 -2.9828 90.81 3 7.3210 -8.3112 60.4213 19.8103 87.86 4 -86.8082 -1.9878 105.1220 5.4420 89.74 5 18.4997 -11.3856 -18.8307 -3.9055 92.93 6 6.5900 -0.0551 -4.7024 0.6108 88.94 7 -1.8577 -3.3187 -1.7103 -2.2956 91.07 8 -34.0228 -40.2029 -2.0170 -25.4142 147.70 9 8.7151 11.5615 2.0145 7.4304 85.13 10 53.8875 45.9870 -19.6853 26.7297 85.18 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 301.0963 380.6200 -529.3901 50.7754 2 60.5898 47.8668 -118.0524 -3.1986 3 269.4901 85.7596 -297.5607 19.2297 4 -881.6035 174.3368 727.0499 6.5944 5 -59.9094 24.9968 25.3116 -3.2003 6 7.2866 -43.8285 37.9793 0.4791 7 -80.5200 15.7131 57.0999 -2.5690 8 -4.5325 -0.4853 -70.8189 -25.2789 9 -68.6690 28.4672 65.6720 8.4900 10 -295.5443 36.0081 344.0202 28.1613 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0026 -0.0555 -0.1787 0.2368 0.1579 2 -0.0006 -0.0077 -0.0489 0.0572 0.0382 3 -0.0037 -0.0095 -0.1043 0.1175 0.0783 4 -0.0294 -0.0026 -0.2934 0.3254 0.2169 5 -0.0011 -0.0012 -0.0103 0.0126 0.0084 6 -0.0004 -0.0078 -0.0094 0.0175 0.0117 7 -0.0017 -0.0003 -0.0267 0.0287 0.0191 8 -0.0000 -0.0001 -0.0031 0.0032 0.0022 9 -0.0022 -0.0014 -0.0182 0.0218 0.0145 10 -0.0121 -0.0004 -0.0603 0.0728 0.0486 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 0.8639 eV 1435.19 nm f=0.1551 =0.000 108 ->109 0.75111 108 <-109 -0.28061 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1757.18946418 Copying the excited state density for this state as the 1-particle RhoCI density. Excited state symmetry could not be determined. Excited State 2: Singlet-?Sym 1.4779 eV 838.94 nm f=0.0378 =0.000 107 ->109 0.69880 108 ->109 -0.10421 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 2.0203 eV 613.70 nm f=0.0776 =0.000 105 ->109 0.11737 106 ->109 0.69307 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 2.5362 eV 488.86 nm f=0.2148 =0.000 105 ->109 0.68368 106 ->109 -0.11345 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 2.8254 eV 438.81 nm f=0.0082 =0.000 104 ->109 0.69029 108 ->110 0.12969 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 2.8767 eV 431.00 nm f=0.0115 =0.000 104 ->109 -0.12161 105 ->109 0.10743 108 ->110 0.68381 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 3.0005 eV 413.21 nm f=0.0190 =0.000 103 ->109 0.70327 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 3.2583 eV 380.52 nm f=0.0021 =0.000 99 ->109 0.56218 100 ->109 0.39227 101 ->109 0.14515 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 3.4521 eV 359.15 nm f=0.0143 =0.000 97 ->109 0.10829 99 ->109 -0.10165 101 ->109 0.29081 102 ->109 0.62448 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 3.4988 eV 354.36 nm f=0.0478 =0.000 97 ->109 0.13239 99 ->109 -0.13136 101 ->109 0.59296 102 ->109 -0.32594 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.31613 -24.88494 -24.87536 -19.33962 -14.56114 Alpha occ. eigenvalues -- -14.51197 -14.49730 -14.47828 -14.46514 -10.41565 Alpha occ. eigenvalues -- -10.40585 -10.38871 -10.38803 -10.38085 -10.38023 Alpha occ. eigenvalues -- -10.37062 -10.36881 -10.36390 -10.35889 -10.35322 Alpha occ. eigenvalues -- -10.34891 -10.34648 -10.33485 -10.33306 -10.33234 Alpha occ. eigenvalues -- -10.32984 -10.32526 -10.31059 -10.29873 -10.26523 Alpha occ. eigenvalues -- -8.12840 -6.06366 -6.06019 -6.05909 -1.27039 Alpha occ. eigenvalues -- -1.25569 -1.12991 -1.11439 -1.04745 -0.95932 Alpha occ. eigenvalues -- -0.95208 -0.92667 -0.90405 -0.88769 -0.88028 Alpha occ. eigenvalues -- -0.87705 -0.84415 -0.81049 -0.80882 -0.77816 Alpha occ. eigenvalues -- -0.76895 -0.75670 -0.70575 -0.69708 -0.66877 Alpha occ. eigenvalues -- -0.66495 -0.64928 -0.64153 -0.63774 -0.62656 Alpha occ. eigenvalues -- -0.61459 -0.59941 -0.58356 -0.57969 -0.56310 Alpha occ. eigenvalues -- -0.55741 -0.54898 -0.53719 -0.52668 -0.52525 Alpha occ. eigenvalues -- -0.50985 -0.50168 -0.49900 -0.49179 -0.48808 Alpha occ. eigenvalues -- -0.48712 -0.47357 -0.47117 -0.46595 -0.46442 Alpha occ. eigenvalues -- -0.45534 -0.45201 -0.44755 -0.44163 -0.43867 Alpha occ. eigenvalues -- -0.43663 -0.41930 -0.41520 -0.40694 -0.40330 Alpha occ. eigenvalues -- -0.39909 -0.39442 -0.38584 -0.37514 -0.37049 Alpha occ. eigenvalues -- -0.36645 -0.35498 -0.35245 -0.34395 -0.34242 Alpha occ. eigenvalues -- -0.32170 -0.31742 -0.30309 -0.29603 -0.28371 Alpha occ. eigenvalues -- -0.27422 -0.25469 -0.20809 Alpha virt. eigenvalues -- -0.16498 -0.08413 -0.03728 -0.02501 -0.01337 Alpha virt. eigenvalues -- -0.00959 -0.00617 -0.00434 0.00054 0.00283 Alpha virt. eigenvalues -- 0.00873 0.00925 0.01275 0.01565 0.01836 Alpha virt. eigenvalues -- 0.02054 0.02550 0.02662 0.03017 0.03229 Alpha virt. eigenvalues -- 0.03720 0.03844 0.04226 0.04417 0.04867 Alpha virt. eigenvalues -- 0.04906 0.05441 0.05637 0.06252 0.06333 Alpha virt. eigenvalues -- 0.06727 0.07062 0.07273 0.07433 0.07848 Alpha virt. eigenvalues -- 0.07934 0.08256 0.08466 0.08832 0.09129 Alpha virt. eigenvalues -- 0.09291 0.10001 0.10108 0.10264 0.10598 Alpha virt. eigenvalues -- 0.10947 0.11028 0.11209 0.11356 0.11826 Alpha virt. eigenvalues -- 0.12044 0.12346 0.12720 0.12726 0.12958 Alpha virt. eigenvalues -- 0.13086 0.13219 0.13404 0.13464 0.13602 Alpha virt. eigenvalues -- 0.13655 0.13782 0.14163 0.14456 0.14538 Alpha virt. eigenvalues -- 0.14803 0.15008 0.15185 0.15398 0.15651 Alpha virt. eigenvalues -- 0.15812 0.15974 0.16233 0.16630 0.16829 Alpha virt. eigenvalues -- 0.17043 0.17144 0.17687 0.17863 0.18009 Alpha virt. eigenvalues -- 0.18610 0.18737 0.18784 0.19001 0.19263 Alpha virt. eigenvalues -- 0.19373 0.19606 0.19710 0.20219 0.20563 Alpha virt. eigenvalues -- 0.20738 0.20883 0.21004 0.21476 0.21536 Alpha virt. eigenvalues -- 0.21826 0.21989 0.22359 0.22563 0.23041 Alpha virt. eigenvalues -- 0.23166 0.23301 0.23434 0.23790 0.24041 Alpha virt. eigenvalues -- 0.24376 0.24494 0.24795 0.25013 0.25272 Alpha virt. eigenvalues -- 0.25385 0.25627 0.25857 0.26105 0.26228 Alpha virt. eigenvalues -- 0.26412 0.26565 0.26892 0.27066 0.27485 Alpha virt. eigenvalues -- 0.27694 0.27755 0.27902 0.28554 0.28642 Alpha virt. eigenvalues -- 0.28738 0.29244 0.29452 0.29668 0.29821 Alpha virt. eigenvalues -- 0.30129 0.30282 0.30409 0.30647 0.31048 Alpha virt. eigenvalues -- 0.31443 0.31698 0.31886 0.32215 0.32482 Alpha virt. eigenvalues -- 0.32704 0.33325 0.33403 0.33887 0.34022 Alpha virt. eigenvalues -- 0.34096 0.34794 0.35124 0.35173 0.35591 Alpha virt. eigenvalues -- 0.35756 0.36189 0.36414 0.36701 0.36896 Alpha virt. eigenvalues -- 0.37353 0.37564 0.38089 0.38336 0.38747 Alpha virt. eigenvalues -- 0.38961 0.39403 0.39756 0.40118 0.40699 Alpha virt. eigenvalues -- 0.41056 0.41371 0.41648 0.41761 0.42091 Alpha virt. eigenvalues -- 0.42504 0.42534 0.43000 0.43407 0.44003 Alpha virt. eigenvalues -- 0.44125 0.44559 0.44853 0.45155 0.45630 Alpha virt. eigenvalues -- 0.45676 0.46272 0.46776 0.47101 0.47424 Alpha virt. eigenvalues -- 0.47742 0.48193 0.48559 0.48947 0.49357 Alpha virt. eigenvalues -- 0.49615 0.49864 0.50180 0.50885 0.51375 Alpha virt. eigenvalues -- 0.51596 0.51724 0.51779 0.52444 0.52818 Alpha virt. eigenvalues -- 0.53322 0.53628 0.53835 0.54109 0.54539 Alpha virt. eigenvalues -- 0.55209 0.55592 0.55684 0.56523 0.57184 Alpha virt. eigenvalues -- 0.57268 0.57872 0.57995 0.58123 0.58575 Alpha virt. eigenvalues -- 0.59038 0.59258 0.59374 0.59552 0.60246 Alpha virt. eigenvalues -- 0.60583 0.60830 0.61063 0.61457 0.61754 Alpha virt. eigenvalues -- 0.62578 0.62662 0.62752 0.63076 0.63499 Alpha virt. eigenvalues -- 0.64274 0.64752 0.65004 0.65223 0.65623 Alpha virt. eigenvalues -- 0.66016 0.66259 0.66630 0.67089 0.67589 Alpha virt. eigenvalues -- 0.67754 0.68087 0.68545 0.68778 0.68922 Alpha virt. eigenvalues -- 0.69076 0.69654 0.70024 0.70310 0.70749 Alpha virt. eigenvalues -- 0.70961 0.71164 0.71733 0.72350 0.72871 Alpha virt. eigenvalues -- 0.73202 0.73561 0.73743 0.73897 0.74189 Alpha virt. eigenvalues -- 0.74490 0.74797 0.75089 0.75691 0.76022 Alpha virt. eigenvalues -- 0.76181 0.76250 0.76583 0.77097 0.77409 Alpha virt. eigenvalues -- 0.77915 0.78128 0.78342 0.78617 0.79033 Alpha virt. eigenvalues -- 0.79396 0.79529 0.80232 0.80408 0.80769 Alpha virt. eigenvalues -- 0.81146 0.81596 0.81844 0.82446 0.82991 Alpha virt. eigenvalues -- 0.83209 0.83802 0.84007 0.84038 0.84468 Alpha virt. eigenvalues -- 0.85258 0.85569 0.86033 0.86418 0.86905 Alpha virt. eigenvalues -- 0.87354 0.87469 0.87679 0.88298 0.88693 Alpha virt. eigenvalues -- 0.88821 0.89107 0.89333 0.89792 0.89946 Alpha virt. eigenvalues -- 0.90561 0.90811 0.90830 0.91250 0.91260 Alpha virt. eigenvalues -- 0.91600 0.92039 0.92522 0.92813 0.92926 Alpha virt. eigenvalues -- 0.94045 0.94290 0.94688 0.94858 0.95153 Alpha virt. eigenvalues -- 0.95469 0.95914 0.96183 0.96672 0.96800 Alpha virt. eigenvalues -- 0.97422 0.97537 0.98078 0.98680 0.99017 Alpha virt. eigenvalues -- 0.99474 1.00598 1.00725 1.01131 1.01344 Alpha virt. eigenvalues -- 1.01838 1.01926 1.02445 1.02963 1.03805 Alpha virt. eigenvalues -- 1.03896 1.04993 1.05363 1.06016 1.06289 Alpha virt. eigenvalues -- 1.06386 1.07077 1.07369 1.07978 1.08929 Alpha virt. eigenvalues -- 1.09698 1.10017 1.10265 1.10728 1.10764 Alpha virt. eigenvalues -- 1.11206 1.12112 1.12618 1.12761 1.13591 Alpha virt. eigenvalues -- 1.14346 1.14754 1.15916 1.16125 1.16660 Alpha virt. eigenvalues -- 1.17208 1.17842 1.18549 1.18692 1.19229 Alpha virt. eigenvalues -- 1.20010 1.20282 1.21245 1.21842 1.22192 Alpha virt. eigenvalues -- 1.22322 1.23846 1.23948 1.24239 1.24682 Alpha virt. eigenvalues -- 1.25637 1.26066 1.26418 1.27954 1.27990 Alpha virt. eigenvalues -- 1.28885 1.28995 1.29538 1.30319 1.30635 Alpha virt. eigenvalues -- 1.31696 1.31915 1.32374 1.32903 1.33582 Alpha virt. eigenvalues -- 1.33887 1.34019 1.35237 1.36214 1.36594 Alpha virt. eigenvalues -- 1.37330 1.37707 1.39728 1.40135 1.40936 Alpha virt. eigenvalues -- 1.41272 1.42074 1.42409 1.43045 1.43278 Alpha virt. eigenvalues -- 1.44016 1.44158 1.44885 1.45446 1.45779 Alpha virt. eigenvalues -- 1.46229 1.46325 1.47214 1.47765 1.48268 Alpha virt. eigenvalues -- 1.49674 1.50516 1.50880 1.51957 1.52366 Alpha virt. eigenvalues -- 1.53039 1.53457 1.54076 1.54857 1.55729 Alpha virt. eigenvalues -- 1.56112 1.56305 1.56654 1.57426 1.58107 Alpha virt. eigenvalues -- 1.58644 1.59998 1.60800 1.61818 1.62812 Alpha virt. eigenvalues -- 1.63026 1.63783 1.64862 1.66118 1.67103 Alpha virt. eigenvalues -- 1.68038 1.68712 1.68928 1.69691 1.70464 Alpha virt. eigenvalues -- 1.71183 1.72836 1.73592 1.73851 1.74288 Alpha virt. eigenvalues -- 1.75021 1.75741 1.77168 1.77365 1.78484 Alpha virt. eigenvalues -- 1.79487 1.80032 1.80859 1.81167 1.81710 Alpha virt. eigenvalues -- 1.82707 1.84609 1.85021 1.85593 1.87639 Alpha virt. eigenvalues -- 1.87888 1.88378 1.88851 1.89441 1.91501 Alpha virt. eigenvalues -- 1.93343 1.96124 1.96920 1.97060 1.97642 Alpha virt. eigenvalues -- 1.98367 1.98781 2.00326 2.00661 2.01819 Alpha virt. eigenvalues -- 2.03497 2.04494 2.04827 2.05040 2.05342 Alpha virt. eigenvalues -- 2.06495 2.06760 2.07481 2.08831 2.09387 Alpha virt. eigenvalues -- 2.10063 2.11162 2.12587 2.13285 2.14373 Alpha virt. eigenvalues -- 2.15100 2.15880 2.16033 2.17635 2.19563 Alpha virt. eigenvalues -- 2.21140 2.23911 2.24486 2.25509 2.25851 Alpha virt. eigenvalues -- 2.27149 2.28876 2.29677 2.30277 2.30845 Alpha virt. eigenvalues -- 2.33149 2.33611 2.35643 2.37174 2.38612 Alpha virt. eigenvalues -- 2.40244 2.42027 2.44401 2.44619 2.45239 Alpha virt. eigenvalues -- 2.46897 2.47693 2.47872 2.51239 2.51806 Alpha virt. eigenvalues -- 2.52805 2.53707 2.55187 2.56054 2.56777 Alpha virt. eigenvalues -- 2.58397 2.59999 2.60499 2.62824 2.65153 Alpha virt. eigenvalues -- 2.65591 2.66531 2.68742 2.70802 2.72296 Alpha virt. eigenvalues -- 2.72540 2.74104 2.74722 2.77405 2.79431 Alpha virt. eigenvalues -- 2.80126 2.80803 2.81668 2.83142 2.84032 Alpha virt. eigenvalues -- 2.85397 2.86786 2.87584 2.88589 2.89276 Alpha virt. eigenvalues -- 2.90621 2.90915 2.91232 2.91831 2.93201 Alpha virt. eigenvalues -- 2.93468 2.93825 2.94753 2.95090 2.96458 Alpha virt. eigenvalues -- 2.97277 2.98601 2.99688 3.00468 3.01631 Alpha virt. eigenvalues -- 3.02740 3.03390 3.04574 3.05330 3.06189 Alpha virt. eigenvalues -- 3.07114 3.08105 3.11386 3.12410 3.12655 Alpha virt. eigenvalues -- 3.13343 3.13853 3.14355 3.14607 3.15413 Alpha virt. eigenvalues -- 3.16160 3.17746 3.19964 3.20312 3.20619 Alpha virt. eigenvalues -- 3.22117 3.22183 3.22652 3.24137 3.24855 Alpha virt. eigenvalues -- 3.25977 3.26384 3.26803 3.27893 3.28027 Alpha virt. eigenvalues -- 3.29932 3.30673 3.30906 3.31320 3.32056 Alpha virt. eigenvalues -- 3.33826 3.33965 3.35053 3.36244 3.37136 Alpha virt. eigenvalues -- 3.38044 3.38180 3.38904 3.39451 3.40133 Alpha virt. eigenvalues -- 3.40628 3.40746 3.41176 3.41711 3.41962 Alpha virt. eigenvalues -- 3.42851 3.43054 3.44585 3.44727 3.45386 Alpha virt. eigenvalues -- 3.45635 3.46386 3.46745 3.47450 3.47837 Alpha virt. eigenvalues -- 3.48764 3.49904 3.50258 3.50671 3.51560 Alpha virt. eigenvalues -- 3.52350 3.53297 3.54143 3.54253 3.54905 Alpha virt. eigenvalues -- 3.55395 3.56084 3.57102 3.57190 3.57542 Alpha virt. eigenvalues -- 3.58034 3.58487 3.59222 3.59747 3.60150 Alpha virt. eigenvalues -- 3.60450 3.61658 3.62514 3.62822 3.63084 Alpha virt. eigenvalues -- 3.63536 3.63777 3.64369 3.64827 3.65387 Alpha virt. eigenvalues -- 3.66767 3.68010 3.68868 3.69301 3.69891 Alpha virt. eigenvalues -- 3.70586 3.70778 3.71677 3.73328 3.73878 Alpha virt. eigenvalues -- 3.74308 3.75346 3.75748 3.76603 3.78070 Alpha virt. eigenvalues -- 3.80514 3.80694 3.81835 3.82529 3.83385 Alpha virt. eigenvalues -- 3.84268 3.84508 3.85363 3.86643 3.86942 Alpha virt. eigenvalues -- 3.88207 3.89103 3.89737 3.90081 3.91445 Alpha virt. eigenvalues -- 3.92172 3.94246 3.96170 3.97221 3.97776 Alpha virt. eigenvalues -- 3.98339 3.99574 3.99940 4.00786 4.01293 Alpha virt. eigenvalues -- 4.01910 4.03391 4.04619 4.05066 4.05974 Alpha virt. eigenvalues -- 4.06518 4.08207 4.08688 4.09675 4.10500 Alpha virt. eigenvalues -- 4.11342 4.11893 4.13283 4.15517 4.16028 Alpha virt. eigenvalues -- 4.18141 4.18772 4.23094 4.24778 4.28614 Alpha virt. eigenvalues -- 4.31254 4.37040 4.38866 4.44057 4.47859 Alpha virt. eigenvalues -- 4.51495 4.52125 4.53828 4.61935 4.62613 Alpha virt. eigenvalues -- 4.64806 4.65737 4.73679 4.76630 4.77835 Alpha virt. eigenvalues -- 4.78119 4.79500 4.81732 4.85096 4.85812 Alpha virt. eigenvalues -- 4.93988 4.96101 4.96790 4.99299 5.00139 Alpha virt. eigenvalues -- 5.00953 5.04457 5.07012 5.08582 5.09737 Alpha virt. eigenvalues -- 5.10863 5.13253 5.14720 5.16185 5.16808 Alpha virt. eigenvalues -- 5.20860 5.25482 5.26162 5.27470 5.30121 Alpha virt. eigenvalues -- 5.33264 5.37830 5.39439 5.45862 5.51856 Alpha virt. eigenvalues -- 5.53074 5.59521 5.60396 5.65071 5.73101 Alpha virt. eigenvalues -- 5.77876 5.90913 5.92293 6.40976 6.51108 Alpha virt. eigenvalues -- 6.54700 6.64468 6.80519 6.84330 6.94759 Alpha virt. eigenvalues -- 7.00486 7.13077 7.18913 7.40484 8.19455 Alpha virt. eigenvalues -- 8.20672 8.21877 8.23342 8.27185 8.29017 Alpha virt. eigenvalues -- 8.30043 8.30347 8.31449 8.34912 8.36989 Alpha virt. eigenvalues -- 8.38284 8.38607 8.41362 8.44155 8.46096 Alpha virt. eigenvalues -- 8.47229 8.48958 8.49589 8.51675 8.52071 Alpha virt. eigenvalues -- 8.52267 8.54247 8.60794 8.61740 8.64148 Alpha virt. eigenvalues -- 8.64844 8.66226 8.70179 8.70609 8.71013 Alpha virt. eigenvalues -- 8.71388 8.72865 8.73410 8.75392 8.78998 Alpha virt. eigenvalues -- 8.80709 8.82878 8.87663 8.92659 9.09679 Alpha virt. eigenvalues -- 9.16249 9.20811 9.22911 9.26708 9.29060 Alpha virt. eigenvalues -- 9.51125 9.58151 9.75454 9.77885 17.35218 Alpha virt. eigenvalues -- 17.77683 17.87655 23.74621 23.76342 23.87135 Alpha virt. eigenvalues -- 23.96222 23.98685 24.02138 24.08512 24.09588 Alpha virt. eigenvalues -- 24.10327 24.10775 24.11228 24.14047 24.14706 Alpha virt. eigenvalues -- 24.16731 24.21370 24.22636 24.24464 24.26096 Alpha virt. eigenvalues -- 24.26596 24.29731 24.30575 35.67657 35.67862 Alpha virt. eigenvalues -- 35.78027 35.80157 35.93576 50.17252 66.96246 Alpha virt. eigenvalues -- 67.00143 189.56202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.289112 -0.000033 -0.002042 -0.016799 -0.039165 0.000863 2 F -0.000033 9.364193 0.000248 0.000860 0.001381 -0.000000 3 F -0.002042 0.000248 9.299188 -0.005356 -0.000393 0.000234 4 O -0.016799 0.000860 -0.005356 8.327143 0.074664 0.001563 5 H -0.039165 0.001381 -0.000393 0.074664 0.648207 -0.002266 6 N 0.000863 -0.000000 0.000234 0.001563 -0.002266 6.939055 7 N 0.001089 -0.000715 -0.009161 0.013531 0.001299 -0.027332 8 N 0.022939 0.000982 -0.011009 0.012752 -0.047786 0.049996 9 N -0.113048 -0.000013 -0.003141 0.008732 0.010314 -0.000010 10 N 0.000003 0.000000 0.000000 0.000000 0.000000 -0.000000 11 C -0.000468 -0.003615 -0.000035 0.000113 -0.000650 0.237067 12 C -0.002852 -0.001805 0.000197 -0.016885 0.026560 0.248290 13 C -0.143910 -0.001464 0.081703 -0.129950 0.026575 0.000199 14 C -0.738561 0.014172 -0.171722 0.498849 -0.230394 0.021270 15 C -0.130413 -0.020263 -0.079405 -0.211636 0.209710 -0.028660 16 C -0.071290 -0.089308 -0.000801 -0.030453 0.017069 0.008486 17 C -0.039700 0.371389 -0.017775 0.124387 -0.092382 0.013966 18 C -0.012210 -0.271217 0.041464 0.010913 0.040628 -0.009007 19 C 0.045772 -0.010357 -0.084750 0.035445 -0.032856 0.006694 20 C 0.195700 -0.008444 0.188180 -0.002061 0.019447 0.006826 21 C -0.214440 0.008503 0.006270 0.023594 -0.072891 0.014043 22 C 0.334427 0.000111 0.077493 -0.275782 0.058834 0.006429 23 C -2.368742 -0.000023 0.000181 0.068420 0.031876 -0.000275 24 C 1.450676 -0.000083 0.003451 -0.081980 0.082903 0.000161 25 C 0.296631 -0.000002 -0.000760 -0.006060 0.003986 0.000001 26 C -0.338475 -0.000000 0.000085 -0.002080 0.004866 -0.000003 27 C -0.110678 0.000000 0.000003 -0.000026 -0.000056 -0.000000 28 C -0.015386 -0.000000 -0.000011 -0.000078 0.000128 0.000000 29 C -0.001400 0.000000 0.000016 0.000408 -0.000108 0.000000 30 C 0.323676 0.000000 0.000338 -0.000099 -0.002195 0.000006 31 C -0.006988 -0.000000 -0.000000 -0.000000 0.000001 -0.000000 32 H 0.000085 0.000261 0.000230 -0.000371 -0.000218 -0.020117 33 H -0.000418 -0.000067 0.000175 0.000904 -0.006467 -0.003032 34 H 0.031080 -0.025286 -0.003069 -0.003957 -0.031935 -0.000333 35 H -0.000020 -0.008662 -0.003285 -0.000442 0.000087 0.000178 36 H 0.062892 -0.000247 0.017960 0.015289 0.001890 -0.000365 37 H -0.198737 0.000001 -0.000012 0.003066 0.001398 0.000001 38 H 0.010675 -0.000000 0.000005 -0.000294 -0.000044 -0.000000 39 H -0.000367 0.000000 -0.000000 0.000005 0.000004 0.000000 40 H -0.000687 -0.000000 0.000003 0.000005 0.000001 -0.000000 41 H 0.010733 0.000001 0.000030 -0.000365 -0.000367 0.000003 42 H 0.012235 0.000158 -0.026205 0.012189 -0.005755 -0.001142 43 H -0.023179 -0.000125 0.003761 -0.008481 -0.000165 0.000227 7 8 9 10 11 12 1 S 0.001089 0.022939 -0.113048 0.000003 -0.000468 -0.002852 2 F -0.000715 0.000982 -0.000013 0.000000 -0.003615 -0.001805 3 F -0.009161 -0.011009 -0.003141 0.000000 -0.000035 0.000197 4 O 0.013531 0.012752 0.008732 0.000000 0.000113 -0.016885 5 H 0.001299 -0.047786 0.010314 0.000000 -0.000650 0.026560 6 N -0.027332 0.049996 -0.000010 -0.000000 0.237067 0.248290 7 N 7.085090 0.034075 0.000237 0.000000 0.300066 -0.110522 8 N 0.034075 6.726948 -0.002860 0.000000 -0.121125 0.393867 9 N 0.000237 -0.002860 7.157117 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0.129043 -0.484608 0.254534 -0.351971 25 C 6.642901 0.572333 -0.871740 -0.288922 -0.502705 0.506072 26 C 0.572333 8.744295 -0.382111 0.970230 -1.355120 0.481334 27 C -0.871740 -0.382111 8.062581 -0.335530 -0.556619 -0.731610 28 C -0.288922 0.970230 -0.335530 8.188305 -0.328543 0.820350 29 C -0.502705 -1.355120 -0.556619 -0.328543 8.442430 -1.156992 30 C 0.506072 0.481334 -0.731610 0.820350 -1.156992 7.795933 31 C -0.805046 -0.497271 0.596975 -3.345663 0.033746 -0.200898 32 H 0.000006 0.000003 0.000000 0.000000 -0.000001 -0.000005 33 H -0.000170 -0.000025 -0.000006 -0.000002 0.000001 -0.000060 34 H -0.000054 -0.000554 -0.000065 -0.000001 0.000025 0.000820 35 H -0.000011 -0.000008 -0.000001 -0.000000 0.000004 0.000004 36 H 0.040572 0.014379 0.001630 0.003140 -0.022202 0.003161 37 H -0.029547 -0.047812 -0.015855 -0.006891 0.038023 -0.034309 38 H -0.100255 0.594599 -0.007742 0.073224 -0.100296 0.073633 39 H 0.063269 -0.061680 0.399877 -0.076955 0.050323 -0.041453 40 H 0.021415 -0.019516 0.034731 -0.051207 0.437469 -0.090953 41 H -0.056761 0.019281 -0.014431 0.013502 -0.013826 0.439726 42 H -0.001545 -0.000190 -0.000173 -0.000002 0.000393 0.001491 43 H 0.000695 0.001966 0.000515 -0.000024 -0.000406 -0.003556 31 32 33 34 35 36 1 S -0.006988 0.000085 -0.000418 0.031080 -0.000020 0.062892 2 F -0.000000 0.000261 -0.000067 -0.025286 -0.008662 -0.000247 3 F -0.000000 0.000230 0.000175 -0.003069 -0.003285 0.017960 4 O -0.000000 -0.000371 0.000904 -0.003957 -0.000442 0.015289 5 H 0.000001 -0.000218 -0.006467 -0.031935 0.000087 0.001890 6 N -0.000000 -0.020117 -0.003032 -0.000333 0.000178 -0.000365 7 N -0.000000 -0.055992 -0.005090 0.001015 0.000577 -0.010192 8 N -0.000001 0.030186 -0.027707 0.029052 -0.001694 -0.017413 9 N -0.001490 -0.000007 0.000145 -0.001239 0.000023 -0.060411 10 N -0.078986 -0.000000 -0.000000 0.000000 0.000000 0.000001 11 C 0.000000 0.374785 -0.022675 -0.003669 -0.000154 0.001774 12 C -0.000000 -0.016293 0.390501 -0.004484 -0.000263 -0.004264 13 C 0.000084 0.035811 0.075191 -0.085593 -0.001595 0.187047 14 C -0.000283 -0.016927 -0.026827 -0.093660 0.010603 -0.195692 15 C -0.000004 -0.000462 -0.027838 -0.076470 0.001657 -0.024410 16 C 0.000050 -0.004986 0.006531 0.443825 -0.013549 -0.013535 17 C 0.000011 0.005080 0.016439 -0.078343 -0.088434 0.037142 18 C -0.000004 -0.002434 0.000954 -0.072445 0.395313 -0.000197 19 C -0.000003 -0.006880 -0.007258 0.073428 -0.026561 0.032228 20 C -0.000178 0.005881 -0.006852 0.040971 0.023841 0.008671 21 C 0.004163 0.000272 -0.004583 0.060549 -0.000794 0.135749 22 C -0.017186 0.000246 0.000781 0.034044 0.000434 -0.054880 23 C -0.006944 0.000055 0.000202 -0.012979 -0.000073 -0.064536 24 C 0.026571 0.000077 -0.000639 0.004185 -0.000027 0.000086 25 C -0.805046 0.000006 -0.000170 -0.000054 -0.000011 0.040572 26 C -0.497271 0.000003 -0.000025 -0.000554 -0.000008 0.014379 27 C 0.596975 0.000000 -0.000006 -0.000065 -0.000001 0.001630 28 C -3.345663 0.000000 -0.000002 -0.000001 -0.000000 0.003140 29 C 0.033746 -0.000001 0.000001 0.000025 0.000004 -0.022202 30 C -0.200898 -0.000005 -0.000060 0.000820 0.000004 0.003161 31 C 11.053226 0.000000 0.000000 -0.000002 -0.000000 0.000062 32 H 0.000000 0.637040 0.004481 -0.000201 -0.000208 0.000766 33 H 0.000000 0.004481 0.599178 -0.000391 -0.000006 0.000332 34 H -0.000002 -0.000201 -0.000391 0.729308 0.002359 -0.005898 35 H -0.000000 -0.000208 -0.000006 0.002359 0.632515 -0.000316 36 H 0.000062 0.000766 0.000332 -0.005898 -0.000316 0.823173 37 H 0.000829 -0.000000 0.000151 -0.000443 -0.000003 -0.003470 38 H 0.015240 0.000000 -0.000007 0.000004 -0.000000 0.001544 39 H -0.060916 -0.000000 0.000000 -0.000000 0.000000 -0.000101 40 H -0.032711 0.000000 0.000000 -0.000003 0.000000 0.000322 41 H 0.003766 -0.000001 -0.000024 0.000215 0.000001 -0.010447 42 H 0.000004 -0.002611 0.008678 0.005295 0.000065 -0.044022 43 H 0.000007 0.000848 -0.013383 -0.004615 0.000045 0.005731 37 38 39 40 41 42 1 S -0.198737 0.010675 -0.000367 -0.000687 0.010733 0.012235 2 F 0.000001 -0.000000 0.000000 -0.000000 0.000001 0.000158 3 F -0.000012 0.000005 -0.000000 0.000003 0.000030 -0.026205 4 O 0.003066 -0.000294 0.000005 0.000005 -0.000365 0.012189 5 H 0.001398 -0.000044 0.000004 0.000001 -0.000367 -0.005755 6 N 0.000001 -0.000000 0.000000 -0.000000 0.000003 -0.001142 7 N 0.000042 -0.000004 0.000000 -0.000000 0.000048 0.009738 8 N 0.000077 -0.000016 0.000000 -0.000001 0.000129 0.034646 9 N 0.014448 0.003303 -0.000439 0.001072 -0.034000 0.000469 10 N 0.000034 -0.000074 -0.004479 -0.004253 -0.000070 -0.000000 11 C -0.000008 0.000001 0.000000 0.000000 -0.000003 -0.003139 12 C -0.000166 -0.000005 0.000000 0.000001 -0.000030 0.007125 13 C -0.001166 0.000876 -0.000026 0.000069 -0.003771 0.151414 14 C 0.036793 -0.013805 0.000586 0.001259 -0.017703 -0.106970 15 C -0.001168 -0.000364 0.000012 0.000187 -0.005895 -0.201149 16 C 0.003318 -0.000501 0.000011 0.000025 0.000006 0.012223 17 C 0.001023 -0.000129 0.000003 0.000016 -0.000484 0.008527 18 C -0.000082 0.000017 -0.000001 -0.000004 -0.000105 0.004547 19 C 0.000310 -0.000094 0.000003 -0.000065 0.002331 0.007262 20 C -0.002266 0.000358 -0.000011 -0.000208 0.003847 0.037707 21 C 0.018238 -0.003184 0.000253 0.001956 -0.019668 0.184791 22 C 0.066185 -0.107528 0.012177 0.007162 0.025419 0.103966 23 C 0.581640 -0.106543 0.019627 0.008595 -0.026110 -0.007080 24 C -0.230353 0.039554 0.016969 0.007786 0.026250 0.016803 25 C -0.029547 -0.100255 0.063269 0.021415 -0.056761 -0.001545 26 C -0.047812 0.594599 -0.061680 -0.019516 0.019281 -0.000190 27 C -0.015855 -0.007742 0.399877 0.034731 -0.014431 -0.000173 28 C -0.006891 0.073224 -0.076955 -0.051207 0.013502 -0.000002 29 C 0.038023 -0.100296 0.050323 0.437469 -0.013826 0.000393 30 C -0.034309 0.073633 -0.041453 -0.090953 0.439726 0.001491 31 C 0.000829 0.015240 -0.060916 -0.032711 0.003766 0.000004 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.002611 33 H 0.000151 -0.000007 0.000000 0.000000 -0.000024 0.008678 34 H -0.000443 0.000004 -0.000000 -0.000003 0.000215 0.005295 35 H -0.000003 -0.000000 0.000000 0.000000 0.000001 0.000065 36 H -0.003470 0.001544 -0.000101 0.000322 -0.010447 -0.044022 37 H 0.783212 -0.053353 0.003565 0.000087 -0.003449 -0.000036 38 H -0.053353 0.681021 -0.016245 0.000965 0.000697 0.000011 39 H 0.003565 -0.016245 0.595944 0.000195 0.001089 -0.000000 40 H 0.000087 0.000965 0.000195 0.593167 -0.014143 -0.000007 41 H -0.003449 0.000697 0.001089 -0.014143 0.641749 0.000424 42 H -0.000036 0.000011 -0.000000 -0.000007 0.000424 0.669094 43 H 0.000637 -0.000012 -0.000001 0.000011 -0.000366 -0.042803 43 1 S -0.023179 2 F -0.000125 3 F 0.003761 4 O -0.008481 5 H -0.000165 6 N 0.000227 7 N 0.018480 8 N -0.057030 9 N -0.003009 10 N 0.000000 11 C -0.011242 12 C -0.003258 13 C 0.469241 14 C -0.015271 15 C 0.013751 16 C -0.015140 17 C -0.000086 18 C -0.002368 19 C -0.006572 20 C -0.011141 21 C 0.003408 22 C -0.025754 23 C 0.027999 24 C -0.021006 25 C 0.000695 26 C 0.001966 27 C 0.000515 28 C -0.000024 29 C -0.000406 30 C -0.003556 31 C 0.000007 32 H 0.000848 33 H -0.013383 34 H -0.004615 35 H 0.000045 36 H 0.005731 37 H 0.000637 38 H -0.000012 39 H -0.000001 40 H 0.000011 41 H -0.000366 42 H -0.042803 43 H 0.569720 Mulliken charges: 1 1 S -0.498581 2 F -0.320530 3 F -0.302282 4 O -0.439678 5 H 0.304265 6 N -0.463014 7 N -0.308556 8 N 0.348879 9 N -0.119311 10 N -0.306415 11 C 0.238411 12 C 0.327654 13 C -0.387847 14 C 0.708069 15 C 0.919088 16 C -0.249761 17 C -0.198741 18 C 0.367086 19 C -0.902634 20 C -0.096876 21 C -0.260264 22 C 0.547360 23 C 0.734666 24 C -0.385715 25 C 0.751358 26 C -0.443466 27 C -0.399895 28 C 0.943275 29 C -0.334916 30 C -0.062071 31 C -0.680157 32 H 0.031602 33 H 0.048880 34 H 0.049514 35 H 0.078398 36 H 0.137061 37 H 0.076047 38 H 0.014772 39 H 0.098763 40 H 0.097264 41 H 0.032769 42 H 0.153577 43 H 0.151951 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.498581 2 F -0.320530 3 F -0.302282 4 O -0.135413 6 N -0.463014 7 N -0.308556 8 N 0.348879 9 N -0.119311 10 N -0.306415 11 C 0.270013 12 C 0.376534 13 C -0.082320 14 C 0.708069 15 C 0.919088 16 C -0.200247 17 C -0.198741 18 C 0.445484 19 C -0.902634 20 C -0.096876 21 C -0.123203 22 C 0.547360 23 C 0.810713 24 C -0.385715 25 C 0.751358 26 C -0.428694 27 C -0.301131 28 C 0.943275 29 C -0.237652 30 C -0.029302 31 C -0.680157 Electronic spatial extent (au): = 101805.1592 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6511 Y= -14.7101 Z= 13.1809 Tot= 19.8204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.8268 YY= -408.1124 ZZ= -107.3091 XY= -9.4711 XZ= 56.8510 YZ= -12.6430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 51.2560 YY= -176.0296 ZZ= 124.7736 XY= -9.4711 XZ= 56.8510 YZ= -12.6430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1144.0690 YYY= -6901.8531 ZZZ= -4477.9627 XYY= -637.2780 XXY= -1417.9683 XXZ= -1121.1650 XZZ= 247.2258 YZZ= -1935.7745 YYZ= -2092.6514 XYZ= 285.0277 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7627.8392 YYYY= -96530.0047 ZZZZ= -105175.0459 XXXY= -8454.7854 XXXZ= -5333.6975 YYYX= -12089.5422 YYYZ= -40613.3196 ZZZX= 869.5000 ZZZY= -48290.4514 XXYY= -12830.3828 XXZZ= -12215.6770 YYZZ= -34316.5423 XXYZ= -8948.7870 YYXZ= -682.7945 ZZXY= 1096.3751 N-N= 2.822007763838D+03 E-N=-9.759736749760D+03 KE= 1.752283032813D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RPW6B95D3 TD-FC\6-311++G(2d,3p)\ C21H13F2N5O1S1\JACOL\28-Jun-2023\0\\# PW6B95D3/6-311++G(2d,3p) TD=(NSt ates=10) nosymm scrf=(cpcm, solvent=dmso)\\gaussian input\\0,1\S,0,2.2 33353,5.344308,7.762076\F,0,-0.192803,7.364493,1.408831\F,0,2.988634,1 0.101256,4.849799\O,0,2.753314,5.899695,5.089462\H,0,1.810226,5.708269 ,5.017225\N,0,4.879504,6.223228,1.535619\N,0,4.822755,8.231668,2.56575 8\N,0,4.702746,7.230422,3.465411\N,0,1.899197,7.717134,8.766762\N,0,-0 .129071,9.168658,15.927183\C,0,4.92975,7.57534,1.42889\C,0,4.726995,6. 045092,2.832376\C,0,4.435485,7.514597,4.850573\C,0,2.939406,7.292769,5 .172215\C,0,2.056324,8.057331,4.144993\C,0,1.276532,7.346196,3.23406\C ,0,0.555192,8.056939,2.292436\C,0,0.53858,9.448501,2.26819\C,0,1.34367 5,10.156658,3.144543\C,0,2.093874,9.443096,4.035544\C,0,2.584514,7.821 475,6.49973\C,0,2.229486,7.105357,7.620684\C,0,1.796168,5.502946,9.373 472\C,0,1.660169,6.848507,9.74919\C,0,1.279218,7.32397,11.084326\C,0,1 .084665,6.438178,12.147074\C,0,0.722381,6.908533,13.395442\C,0,0.55062 2,8.280953,13.594275\C,0,0.744828,9.175773,12.537579\C,0,1.106539,8.69 542,11.294141\C,0,0.175597,8.770775,14.882158\H,0,5.055365,8.08932,0.4 90447\H,0,4.634193,5.108357,3.353481\H,0,1.258249,6.26756,3.202146\H,0 ,-0.146289,9.934174,1.579243\H,0,2.592008,8.895556,6.618912\H,0,1.6485 16,4.6288,9.985848\H,0,1.217862,5.374846,12.012005\H,0,0.573405,6.2211 11,14.214729\H,0,0.611202,10.23563,12.696372\H,0,1.258314,9.376607,10. 470361\H,0,4.713461,8.545389,5.033825\H,0,5.020861,6.851117,5.483615\\ Version=ES64L-G16RevA.03\HF=-1757.2212114\RMSD=5.189e-09\PG=C01 [X(C21 H13F2N5O1S1)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 19 hours 17 minutes 34.3 seconds. Elapsed time: 0 days 4 hours 49 minutes 41.7 seconds. File lengths (MBytes): RWF= 4554 Int= 0 D2E= 0 Chk= 333 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 28 21:28:40 2023.