Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_n-hexane_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_n-hexane_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-45178.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= 45180. 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 26-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-hex ane) ---------------------------------------------------------------------- 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=142,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=142/2; 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 -2.9963 7.97288 6.69188 F -2.0425 10.78556 2.82437 F 2.43756 9.51914 0.03242 O 1.04752 8.39742 4.47681 N 1.08862 11.13537 5.11054 N 2.07865 10.84344 5.97889 N 2.75606 12.41662 4.49823 N -0.52581 7.36237 6.47155 N 3.81571 4.28978 11.92716 C 3.05173 11.63909 5.57173 C 1.51224 12.06474 4.23292 C -0.14902 10.39969 5.1338 C -0.08973 9.1661 4.1897 C -1.38774 8.3118 4.36117 C -1.36716 7.08861 3.43748 C -1.51532 7.86602 5.78941 C -2.20102 7.29447 8.05283 C -0.88572 7.03971 7.75975 C 3.02013 4.76055 11.22177 C 0.11565 6.46288 8.66341 C -0.08666 6.43376 10.05095 C 0.86068 5.87409 10.89347 C 2.03962 5.3375 10.35581 C 2.25746 5.37084 8.97171 C 1.3011 5.92965 8.13743 C 0.04583 9.65021 2.75503 C 1.18729 9.34338 2.01496 C 1.32745 9.82906 0.72253 C 0.36194 10.62496 0.12148 C -0.78214 10.93819 0.8496 C -0.91945 10.45014 2.13986 H 4.00917 11.66328 6.07371 H 0.88801 12.44758 3.43802 H 0.8838 7.97614 5.34236 H -2.2476 8.94069 4.11431 H -2.73862 7.09996 8.97016 H -0.98336 6.87028 10.48006 H 0.70196 5.85656 11.96687 H 3.17241 4.95676 8.56039 H 1.46172 5.95213 7.06491 H 1.96409 8.73417 2.46024 H 0.5077 10.98853 -0.88998 H -1.56945 11.5562 0.43076 H -0.9687 11.06231 4.85199 H -0.29919 10.07255 6.16413 H -0.48091 6.48354 3.64065 H -2.25715 6.47297 3.59236 H -1.33988 7.40136 2.3904 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.996303 7.972879 6.691882 2 9 0 -2.042497 10.785558 2.824374 3 9 0 2.437555 9.519138 0.032418 4 8 0 1.047521 8.397416 4.476812 5 7 0 1.088617 11.135372 5.110540 6 7 0 2.078649 10.843442 5.978890 7 7 0 2.756057 12.416617 4.498231 8 7 0 -0.525811 7.362373 6.471547 9 7 0 3.815706 4.289778 11.927159 10 6 0 3.051730 11.639093 5.571726 11 6 0 1.512235 12.064736 4.232925 12 6 0 -0.149022 10.399692 5.133798 13 6 0 -0.089734 9.166102 4.189698 14 6 0 -1.387741 8.311801 4.361173 15 6 0 -1.367157 7.088610 3.437480 16 6 0 -1.515319 7.866021 5.789412 17 6 0 -2.201023 7.294467 8.052826 18 6 0 -0.885718 7.039708 7.759745 19 6 0 3.020133 4.760554 11.221766 20 6 0 0.115652 6.462881 8.663407 21 6 0 -0.086658 6.433756 10.050954 22 6 0 0.860680 5.874090 10.893470 23 6 0 2.039616 5.337500 10.355806 24 6 0 2.257464 5.370844 8.971708 25 6 0 1.301100 5.929653 8.137434 26 6 0 0.045827 9.650212 2.755026 27 6 0 1.187289 9.343377 2.014959 28 6 0 1.327448 9.829058 0.722527 29 6 0 0.361940 10.624959 0.121478 30 6 0 -0.782142 10.938186 0.849597 31 6 0 -0.919448 10.450144 2.139860 32 1 0 4.009168 11.663277 6.073705 33 1 0 0.888005 12.447578 3.438022 34 1 0 0.883795 7.976142 5.342361 35 1 0 -2.247598 8.940687 4.114306 36 1 0 -2.738619 7.099961 8.970157 37 1 0 -0.983361 6.870280 10.480064 38 1 0 0.701963 5.856557 11.966867 39 1 0 3.172415 4.956758 8.560392 40 1 0 1.461720 5.952132 7.064905 41 1 0 1.964087 8.734168 2.460244 42 1 0 0.507700 10.988530 -0.889978 43 1 0 -1.569449 11.556204 0.430763 44 1 0 -0.968702 11.062311 4.851992 45 1 0 -0.299189 10.072548 6.164128 46 1 0 -0.480909 6.483537 3.640646 47 1 0 -2.257153 6.472972 3.592356 48 1 0 -1.339877 7.401355 2.390397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876323 0.000000 3 F 8.733052 5.428601 0.000000 4 O 4.630257 4.240517 4.789895 0.000000 5 N 5.402645 3.892660 5.497196 2.810641 0.000000 6 N 5.873979 5.190199 6.102714 3.050001 1.348858 7 N 7.592665 5.337441 5.332946 4.367325 2.190175 8 N 2.554329 5.226892 7.409154 2.743293 4.323684 9 N 9.347557 12.624357 13.066383 8.946687 10.038200 10 C 7.160627 5.850437 5.962831 3.965370 2.078519 11 C 6.566329 4.031927 4.998054 3.704683 1.346617 12 C 4.052660 3.011242 5.787040 2.423315 1.439971 13 C 4.016572 2.880977 4.877992 1.402377 2.472749 14 C 2.852112 2.984951 5.901582 2.439509 3.829681 15 C 3.745288 3.807809 5.654887 2.936640 5.020581 16 C 1.737580 4.194409 7.176419 2.928045 4.234384 17 C 1.716066 6.288844 9.528510 4.955543 5.850755 18 C 2.542776 6.302969 8.769453 4.044556 5.262200 19 C 8.187575 11.508566 12.173127 7.912798 9.039698 20 C 3.981365 7.578750 9.445947 4.705144 5.949933 21 C 4.703009 8.659500 10.782500 6.017756 6.920560 22 C 6.077382 9.882371 11.564401 6.897506 7.821466 23 C 6.762399 10.152214 11.145259 6.701486 7.876074 24 C 6.290490 9.251946 9.856555 5.552314 7.035951 25 C 4.973134 7.936502 8.936846 4.422026 6.025508 26 C 5.250413 2.378007 3.626312 2.353176 2.973476 27 C 6.422952 3.628575 2.350431 2.641041 3.578212 28 C 7.600883 4.085240 1.343368 4.027731 4.584556 29 C 7.841016 3.621154 2.353497 4.939727 5.067477 30 C 6.915768 2.347666 3.612192 4.791646 4.657709 31 C 5.583106 1.357314 4.071554 3.680218 3.650589 32 H 7.942154 6.924680 6.600337 4.689058 3.120255 33 H 6.760058 3.424429 4.751316 4.184297 2.135286 34 H 4.108087 4.774543 5.743736 0.976449 3.174339 35 H 2.853263 2.260429 6.240759 3.359221 4.115757 36 H 2.453350 7.199921 10.607939 6.017341 6.769706 37 H 4.429219 8.663761 11.308069 6.518870 7.163511 38 H 6.780963 10.743011 12.603882 7.916836 8.661675 39 H 7.116277 9.699078 9.699571 5.747080 7.376921 40 H 4.908822 7.322817 7.945543 3.584578 5.552002 41 H 6.564434 4.515917 2.595128 2.240545 3.681888 42 H 8.880135 4.510112 2.595047 5.983955 6.030360 43 H 7.353757 2.558719 4.512693 5.761683 5.398400 44 H 4.128069 2.311031 6.100186 3.362675 2.074788 45 H 3.458549 3.834249 6.737499 2.732532 2.040992 46 H 4.225564 4.648897 5.545414 2.588089 5.124799 47 H 3.521807 4.385689 6.632689 3.925126 5.936079 48 H 4.644692 3.483510 4.930929 3.323392 5.219161 6 7 8 9 10 6 N 0.000000 7 N 2.264092 0.000000 8 N 4.375359 6.341137 0.000000 9 N 9.019411 11.061525 7.619272 0.000000 10 C 1.321261 1.358071 5.647903 9.746159 0.000000 11 C 2.204717 1.319584 5.592609 11.178425 2.084132 12 C 2.423554 3.593246 3.340187 9.959913 3.460160 13 C 3.273616 4.331232 2.941162 9.944813 4.230187 14 C 4.587164 5.834326 2.469416 10.024803 5.678487 15 C 5.694832 6.820099 3.160439 10.332966 6.692418 16 C 4.670925 6.373361 1.303110 8.881513 5.928018 17 C 5.933972 7.965187 2.304645 7.761420 7.254174 18 C 5.140750 7.267128 1.375900 6.858049 6.437800 19 C 8.085522 10.192691 6.473620 1.162818 8.901587 20 C 5.499937 7.730938 2.454549 5.391183 6.706133 21 C 6.380877 8.643401 3.723888 4.831690 7.550397 22 C 7.094435 9.343243 4.867314 3.508666 8.145976 23 C 7.033798 9.216201 5.076317 2.592560 7.976332 24 C 6.240053 8.360832 4.238350 3.511625 7.175074 25 C 5.423027 7.579011 2.857529 4.834713 6.499636 26 C 3.993678 4.247012 4.401534 11.272722 4.574374 27 C 4.330989 4.251174 5.169165 11.432373 4.625694 28 C 5.405796 4.795031 6.524595 12.744365 5.455649 29 C 6.107708 5.300736 7.194161 13.836080 6.161870 30 C 5.873904 5.293122 6.667718 13.713275 6.122773 31 C 4.886862 4.789391 5.334116 12.496520 5.381594 32 H 2.099529 2.149401 6.262754 9.416413 1.081321 33 H 3.232166 2.148167 6.087730 12.132048 3.144526 34 H 3.170844 4.892416 1.907554 8.095983 4.262600 35 H 5.080705 6.104593 3.318465 10.928645 6.122773 36 H 6.794660 8.857563 3.347900 7.720114 8.104394 37 H 6.739621 8.973708 4.064445 5.637741 7.944515 38 H 7.913290 10.150577 5.828675 3.485939 8.936272 39 H 6.520240 8.504352 4.881304 3.491963 7.321222 40 H 5.048261 7.074793 2.508213 5.652096 6.090915 41 H 4.104026 4.282644 4.916499 10.620903 4.393504 42 H 7.047714 6.010602 8.270986 14.835605 6.974879 43 H 6.678200 5.999551 7.427548 14.627644 6.913152 44 H 3.256402 3.979085 4.063084 10.900264 4.124872 45 H 2.506532 4.195760 2.736953 9.142501 3.746153 46 H 5.570233 6.812844 2.964518 9.588523 6.541282 47 H 6.602706 7.828142 3.475388 10.541105 7.667526 48 H 6.034200 6.809735 4.161731 11.278820 6.882259 11 12 13 14 15 11 C 0.000000 12 C 2.518674 0.000000 13 C 3.312137 1.554537 0.000000 14 C 4.744558 2.547678 1.563348 0.000000 15 C 5.803918 3.914666 2.552178 1.532915 0.000000 16 C 5.405362 2.952302 2.506310 1.501620 2.481512 17 C 7.150902 4.730101 4.783756 3.914677 4.694585 18 C 6.590868 4.327564 4.230884 3.663405 4.349270 19 C 10.220995 8.882949 8.861721 8.894293 9.233811 20 C 7.277389 5.294022 5.231029 4.918121 5.468142 21 C 8.253112 6.317512 6.466842 6.131352 6.768054 22 C 9.116550 7.394213 7.528691 7.325895 7.875919 23 C 9.111724 7.595083 7.563942 7.518568 7.907953 24 C 8.235267 6.768311 6.540714 6.572198 6.834931 25 C 7.275233 5.577269 5.290902 5.211971 5.527418 26 C 3.188176 2.501648 1.520205 2.534989 3.004009 27 C 3.525728 3.553686 2.528182 3.633132 3.692253 28 C 4.165969 4.686672 3.803839 4.786864 4.705520 29 C 4.505567 5.043330 4.345421 5.136837 5.146981 30 C 4.240305 4.364080 3.843954 4.426716 4.675320 31 C 3.591784 3.091887 2.557152 3.118660 3.631001 32 H 3.127989 4.446416 5.156197 6.579649 7.535392 33 H 1.080788 2.853930 3.505578 4.809977 5.814146 34 H 4.282801 2.642689 1.921561 2.497053 3.079459 35 H 4.889795 2.751741 2.170915 1.093524 2.159504 36 H 8.072182 5.684355 5.842801 4.953399 5.700136 37 H 8.499242 6.460296 6.755596 6.299391 7.056412 38 H 9.950472 8.249550 8.489065 8.260851 8.862824 39 H 8.485666 7.238717 6.889351 7.048743 7.169152 40 H 6.736957 5.109252 4.582950 4.582317 4.738390 41 H 3.799901 3.793032 2.719514 3.876426 3.841879 42 H 5.330239 6.088012 5.429667 6.191297 6.119751 43 H 4.920550 5.047145 4.693798 5.099734 5.388939 44 H 2.746479 1.091033 2.192448 2.825208 4.236733 45 H 3.313550 1.091400 2.182634 2.745145 4.180795 46 H 5.955938 4.204274 2.765977 2.164267 1.092165 47 H 6.773953 4.715866 3.508201 2.174454 1.093202 48 H 5.768585 4.234904 2.813303 2.171442 1.093131 16 17 18 19 20 16 C 0.000000 17 C 2.433086 0.000000 18 C 2.227421 1.371432 0.000000 19 C 7.728177 6.612365 5.695244 0.000000 20 C 3.590086 2.536006 1.466996 4.228372 0.000000 21 C 4.717329 3.033789 2.501062 3.717870 1.402521 22 C 5.971982 4.411435 3.772109 2.451730 2.423824 23 C 6.315294 5.207346 4.265516 1.429744 2.798631 24 C 5.530534 4.941940 3.759462 2.452933 2.423830 25 C 4.146679 3.759620 2.481339 3.719539 1.402236 26 C 3.850716 6.218083 5.720989 10.219635 6.713637 27 C 4.871670 7.220424 6.527390 10.446381 7.324447 28 C 6.132549 8.521006 7.886762 11.780872 8.709602 29 C 6.577334 8.975925 8.529584 12.832522 9.505162 30 C 5.863234 8.196122 7.934671 12.657106 9.049310 31 C 4.511317 6.823775 6.573836 11.418089 7.715333 32 H 6.709689 7.846649 6.941184 8.667659 6.993579 33 H 5.682928 7.575821 7.146219 11.145536 7.982341 34 H 2.442894 4.162620 3.138763 7.033587 3.729524 35 H 2.120641 4.268975 4.331012 9.784605 5.693750 36 H 3.492914 1.080897 2.214039 6.611036 2.940549 37 H 4.824593 2.748476 2.727339 4.585742 2.161954 38 H 6.864054 5.080810 4.649780 2.670264 3.409434 39 H 6.173896 5.881866 4.631216 2.672938 3.409226 40 H 3.761996 4.024119 2.678822 4.596521 2.151272 41 H 4.893190 7.120243 6.251183 9.678280 6.859642 42 H 7.645712 10.047737 9.610022 13.848984 10.578391 43 H 6.506574 8.755406 8.635983 13.553260 9.826390 44 H 3.375473 5.095155 4.964197 9.808005 6.071035 45 H 2.547184 3.860296 3.476799 8.050769 4.410010 46 H 2.756531 4.804553 4.176143 8.526391 5.058106 47 H 2.705173 4.535835 4.423704 9.433452 5.598738 48 H 3.435112 5.728534 5.400643 10.196891 6.507684 21 22 23 24 25 21 C 0.000000 22 C 1.385824 0.000000 23 C 2.411587 1.402463 0.000000 24 C 2.790961 2.428463 1.401534 0.000000 25 C 2.416930 2.791557 2.411892 1.386691 0.000000 26 C 7.974566 9.008738 8.963623 7.864570 6.662476 27 C 8.640952 9.537850 9.292106 8.082243 7.010789 28 C 10.027329 10.922808 10.652762 9.422823 8.377762 29 C 10.787118 11.783688 11.641018 10.465434 9.337209 30 C 10.268328 11.367643 11.388503 10.305493 9.085035 31 C 8.911247 10.036673 10.119138 9.086595 7.831766 32 H 7.742234 8.164423 7.888661 7.145740 6.668362 33 H 8.991490 9.939577 9.986749 9.087203 8.046022 34 H 5.048919 5.935821 5.782126 4.674046 3.489225 35 H 6.796922 8.063651 8.385671 7.525538 6.151841 36 H 2.940212 4.261085 5.278051 5.286842 4.287468 37 H 1.085709 2.136302 3.391643 3.876389 3.404623 38 H 2.150768 1.085209 2.157372 3.409762 3.876708 39 H 3.876191 3.410113 2.156782 1.085257 2.151102 40 H 3.397929 3.876242 3.397317 2.146393 1.084722 41 H 8.192456 8.973118 8.595520 7.334656 6.366737 42 H 11.866053 12.850359 12.678666 11.483594 10.378626 43 H 10.999374 12.151551 12.255779 11.218364 9.964482 44 H 7.016461 8.170908 8.492079 7.731300 6.503100 45 H 5.328545 6.429543 6.742466 6.043592 4.859881 46 H 6.422613 7.400996 7.263596 6.095654 4.868618 47 H 6.813668 7.961520 8.092946 7.108719 5.797766 48 H 7.822464 8.915001 8.895404 7.770295 6.493774 26 27 28 29 30 26 C 0.000000 27 C 1.394555 0.000000 28 C 2.409479 1.387772 0.000000 29 C 2.825886 2.430828 1.388137 0.000000 30 C 2.444396 2.789291 2.386772 1.391830 0.000000 31 C 1.396451 2.383039 2.728209 2.397161 1.386296 32 H 5.547444 5.460619 6.260279 7.057576 7.125568 33 H 3.000167 3.427936 3.797851 3.820752 3.430393 34 H 3.193588 3.610131 4.997298 5.877600 5.633292 35 H 2.758780 4.045722 5.007427 5.058571 4.098279 36 H 7.272192 8.295809 9.591886 10.016896 9.192566 37 H 8.274265 9.082177 10.454843 11.099899 10.456302 38 H 9.984005 10.556227 11.941825 12.773665 12.313375 39 H 8.093599 8.125629 9.411447 10.547158 10.529595 40 H 5.852829 6.089155 7.434672 8.441327 8.278025 41 H 2.146102 1.082973 2.150292 3.407608 3.872164 42 H 3.910304 3.406909 2.148612 1.084653 2.166183 43 H 3.412348 3.873743 3.385288 2.166365 1.084998 44 H 2.724070 3.956234 4.883206 4.933523 4.008663 45 H 3.452446 4.467316 5.684739 6.103759 5.406183 46 H 3.330106 3.688418 4.793546 5.499665 5.265415 47 H 4.012442 4.753061 5.687583 6.012124 5.443943 48 H 2.666550 3.209201 3.973683 4.293693 3.897987 31 32 33 34 35 31 C 0.000000 32 H 6.421689 0.000000 33 H 2.990293 4.159761 0.000000 34 H 4.430393 4.888536 4.860068 0.000000 35 H 2.817957 7.099216 4.752647 3.499155 0.000000 36 H 7.822152 8.645572 8.506111 5.201008 5.216192 37 H 9.076261 8.204521 9.175981 5.577203 6.812324 38 H 10.968139 8.909824 10.780416 6.957714 8.937252 39 H 9.388496 7.201470 9.357862 4.970934 8.063245 40 H 7.082241 6.331599 7.461518 2.719884 5.603261 41 H 3.370756 5.081253 3.987909 3.169895 4.529554 42 H 3.392128 7.823582 4.583125 6.932386 6.068623 43 H 2.137027 7.935693 3.984625 6.554315 4.568293 44 H 2.780797 5.160710 2.713971 3.632719 2.584772 45 H 4.089258 4.593532 3.805503 2.543555 3.046174 46 H 4.263642 7.273945 6.122480 2.643127 3.063190 47 H 4.440394 8.506653 6.753648 3.897126 2.522328 48 H 3.087822 7.768077 5.614743 3.740212 2.483015 36 37 38 39 40 36 H 0.000000 37 H 2.326694 0.000000 38 H 4.729052 2.465468 0.000000 39 H 6.300917 4.961570 4.303120 0.000000 40 H 4.752930 4.299387 4.961411 2.480671 0.000000 41 H 8.195428 8.745230 10.012466 7.276035 5.403240 42 H 11.085207 12.184461 13.844614 11.523562 9.463383 43 H 9.702902 11.103596 13.066254 11.494731 9.198122 44 H 5.982650 7.017730 8.972873 8.257049 6.076007 45 H 4.760346 5.417556 7.242145 6.630643 4.570561 46 H 5.820732 6.868746 8.433163 6.315198 3.972625 47 H 5.435593 7.015762 8.903301 7.514020 5.114674 48 H 6.733540 8.114916 9.912835 8.025314 5.639168 41 42 43 44 45 41 H 0.000000 42 H 4.292691 0.000000 43 H 4.956668 2.526096 0.000000 44 H 4.443193 5.929201 4.489108 0.000000 45 H 4.542294 7.158946 6.056919 1.774705 0.000000 46 H 3.526570 6.465204 6.100838 4.761352 4.391126 47 H 4.920727 6.937290 6.025600 4.930398 4.837828 48 H 3.563348 5.200214 4.599526 4.427168 4.739130 46 47 48 46 H 0.000000 47 H 1.776932 0.000000 48 H 1.772946 1.774259 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2335676 0.0738943 0.0661243 Standard basis: 6-311++G(2d,3p) (5D, 7F) 1066 basis functions, 1571 primitive gaussians, 1128 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3135.4921266051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 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. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3135.4377526283 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= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.92D-07 NBFU= 1059 ExpMin= 3.60D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3361. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2582 2490. Error on total polarization charges = 0.00985 SCF Done: E(RAPFD) = -1794.64799016 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0035 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= -1505 too small for GESVD, short by 6650 words or 6650 for optimal perf. Range of M.O.s used for correlation: 36 1059 NBasis= 1066 NAE= 113 NBE= 113 NFC= 35 NFV= 0 NROrb= 1024 NOA= 78 NOB= 78 NVA= 946 NVB= 946 **** Warning!!: The largest alpha MO coefficient is 0.11044667D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 1.8819, EpsInf= 1.8904) Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3361. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2725 2708. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2582 2490. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 20 AO SS matrices at one time. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 7 New state 6 was old state 5 New state 7 was old state 8 New state 8 was old state 14 New state 9 was old state 11 New state 10 was old state 9 Iteration 2 Dimension 60 NMult 40 NNew 20 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 8 was old state 9 New state 9 was old state 8 No map to state 10 Iteration 4 Dimension 100 NMult 80 NNew 20 Iteration 5 Dimension 120 NMult 100 NNew 20 Iteration 6 Dimension 134 NMult 120 NNew 14 Iteration 7 Dimension 136 NMult 134 NNew 2 Iteration 8 Dimension 138 NMult 136 NNew 2 Convergence on energies, max DE= 5.44D-06. *********************************************************************** 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 -1.8100 1.0382 -1.4479 6.4503 0.6644 2 -0.4532 0.3317 -0.4918 0.5572 0.0625 3 -0.0121 -0.3183 0.8376 0.8031 0.0908 4 -0.0739 0.0590 -0.0890 0.0169 0.0020 5 -0.0041 -0.4269 0.6818 0.6470 0.0770 6 -0.1227 0.3354 -0.6609 0.5643 0.0702 7 0.2048 -0.1971 0.3172 0.1814 0.0228 8 0.2490 -0.1146 0.3151 0.1744 0.0224 9 -0.2345 0.1759 0.0086 0.0860 0.0111 10 0.1980 -0.0459 -0.0444 0.0433 0.0057 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2799 -0.1600 0.2234 0.1538 0.6638 2 0.0764 -0.0557 0.0829 0.0158 0.0626 3 0.0028 0.0540 -0.1423 0.0232 0.0911 4 0.0129 -0.0104 0.0157 0.0005 0.0020 5 0.0016 0.0765 -0.1227 0.0209 0.0781 6 0.0234 -0.0630 0.1244 0.0200 0.0715 7 -0.0385 0.0368 -0.0594 0.0064 0.0226 8 -0.0479 0.0225 -0.0615 0.0066 0.0228 9 0.0454 -0.0344 -0.0019 0.0032 0.0112 10 -0.0384 0.0101 0.0087 0.0017 0.0056 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.3067 4.4845 -3.3432 2 1.8417 1.2154 -0.9414 3 -2.8041 -0.6954 -0.2636 4 0.3587 0.2598 -0.1372 5 -2.9445 -0.8726 -0.2981 6 2.3253 -0.0011 -0.5532 7 -1.3422 -1.0510 0.3462 8 -1.3769 -0.6126 0.5595 9 0.7235 0.9639 -0.2244 10 0.0350 -0.3854 0.6517 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0295 -3.9404 7.4177 3.1779 5.0305 0.0389 2 0.0810 -1.4429 2.4679 0.8271 1.4059 0.2132 3 -0.3301 1.5889 -3.5434 0.2604 -0.1285 -1.3042 4 0.0371 -0.2546 0.5478 0.1167 0.2626 -0.0114 5 -0.6819 2.2836 -1.8543 0.3947 -0.0731 -1.1070 6 0.0019 -2.2375 1.6411 0.5214 0.0668 1.9299 7 -0.2148 0.7576 -2.4593 -0.1100 -1.0570 0.2778 8 -0.2745 0.5448 -0.9065 -0.6881 -0.7303 -0.8027 9 0.1940 -0.8783 0.0737 0.4581 0.8274 -0.7142 10 -0.1473 0.3095 0.2576 -0.5265 -0.3977 0.2424 <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 1 115.4627 90.1562 -110.7485 31.6234 89.61 2 2.3842 21.9393 -45.2503 -6.9756 90.95 3 -62.8803 131.8454 -101.4052 -10.8134 91.01 4 -0.5871 1.0424 -1.3340 -0.2929 91.18 5 -144.6340 155.4718 -149.1852 -46.1158 94.49 6 0.6190 -65.0033 9.6688 -18.2385 92.45 7 -25.9631 25.9608 -28.6789 -9.5604 93.15 8 19.4046 50.9321 -4.9721 21.7882 82.16 9 -9.3900 3.1310 6.4941 0.0784 90.00 10 2.1793 -0.8025 0.0530 0.4766 89.26 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 6792.3040 -3292.3996 -3423.1341 25.5901 2 590.1769 -285.1324 -327.3847 -7.4467 3 -24.0087 -156.4993 156.1575 -8.1168 4 18.7367 -10.8342 -8.6379 -0.2452 5 -8.4473 -263.3890 143.7340 -42.7008 6 201.7150 0.2691 -258.5403 -18.8520 7 194.3977 -146.5000 -77.6479 -9.9167 8 242.4542 -49.6452 -124.6710 22.7127 9 119.9827 -119.8683 1.3710 0.4951 10 -4.9028 -12.5100 20.4777 1.0216 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5066 -0.1661 -0.3234 0.9962 0.6641 2 -0.0346 -0.0185 -0.0408 0.0938 0.0626 3 -0.0000 -0.0172 -0.1192 0.1364 0.0909 4 -0.0010 -0.0006 -0.0014 0.0030 0.0020 5 -0.0000 -0.0327 -0.0837 0.1163 0.0775 6 -0.0029 -0.0211 -0.0822 0.1063 0.0708 7 -0.0079 -0.0073 -0.0189 0.0340 0.0227 8 -0.0119 -0.0026 -0.0194 0.0339 0.0226 9 -0.0106 -0.0061 -0.0000 0.0167 0.0111 10 -0.0076 -0.0005 -0.0004 0.0085 0.0056 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.2045 eV 294.88 nm f=0.6644 =0.000 113 -> 114 0.69885 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.49347739 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 4.5779 eV 270.83 nm f=0.0625 =0.000 111 -> 114 0.14973 112 -> 114 0.67821 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6148 eV 268.67 nm f=0.0908 =0.000 109 -> 114 0.36818 113 -> 115 0.53553 113 -> 116 0.14356 113 -> 117 -0.17828 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.7680 eV 260.03 nm f=0.0020 =0.000 111 -> 114 0.68852 112 -> 114 -0.15126 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.8578 eV 255.23 nm f=0.0770 =0.000 109 -> 114 -0.38746 113 -> 115 0.42705 113 -> 116 -0.14049 113 -> 117 0.32187 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0751 eV 244.30 nm f=0.0702 =0.000 110 -> 114 -0.19142 110 -> 118 -0.18669 112 -> 115 0.44353 112 -> 116 -0.37509 113 -> 116 0.17112 113 -> 117 0.11780 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1216 eV 242.08 nm f=0.0228 =0.000 106 -> 114 -0.15469 110 -> 114 0.62343 112 -> 116 -0.18410 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2357 eV 236.81 nm f=0.0224 =0.000 106 -> 114 0.11554 110 -> 114 0.18941 110 -> 118 0.10794 111 -> 115 0.19434 112 -> 115 0.43817 112 -> 116 0.28670 112 -> 117 0.15117 113 -> 116 -0.21318 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2692 eV 235.30 nm f=0.0111 =0.000 104 -> 114 0.23663 105 -> 114 0.33870 106 -> 114 -0.33655 107 -> 114 0.25183 109 -> 114 0.13874 110 -> 114 -0.10617 112 -> 115 0.15718 113 -> 116 -0.14169 113 -> 117 0.12235 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3434 eV 232.03 nm f=0.0057 =0.000 111 -> 115 0.38560 111 -> 116 -0.19580 112 -> 116 0.11145 113 -> 116 0.44935 113 -> 117 0.18049 113 -> 119 0.15702 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00754 -24.76501 -24.75229 -19.17757 -14.44529 Alpha occ. eigenvalues -- -14.38388 -14.37792 -14.35960 -14.34641 -10.30592 Alpha occ. eigenvalues -- -10.30094 -10.29705 -10.29677 -10.26861 -10.26498 Alpha occ. eigenvalues -- -10.25937 -10.25684 -10.25682 -10.24842 -10.24799 Alpha occ. eigenvalues -- -10.24405 -10.24301 -10.24228 -10.23747 -10.23624 Alpha occ. eigenvalues -- -10.23241 -10.23212 -10.22963 -10.22827 -10.22468 Alpha occ. eigenvalues -- -10.20318 -8.04074 -5.98652 -5.98292 -5.98044 Alpha occ. eigenvalues -- -1.27381 -1.26391 -1.11138 -1.07197 -1.02062 Alpha occ. eigenvalues -- -0.93871 -0.93307 -0.91147 -0.91077 -0.87226 Alpha occ. eigenvalues -- -0.85742 -0.84682 -0.83109 -0.80811 -0.79667 Alpha occ. eigenvalues -- -0.78771 -0.76800 -0.76161 -0.70202 -0.68987 Alpha occ. eigenvalues -- -0.67491 -0.66347 -0.65597 -0.64697 -0.63445 Alpha occ. eigenvalues -- -0.62114 -0.61652 -0.59029 -0.58692 -0.57436 Alpha occ. eigenvalues -- -0.56579 -0.56185 -0.54965 -0.54227 -0.52609 Alpha occ. eigenvalues -- -0.51578 -0.51048 -0.50506 -0.49683 -0.49406 Alpha occ. eigenvalues -- -0.48517 -0.48396 -0.47262 -0.46876 -0.46707 Alpha occ. eigenvalues -- -0.45990 -0.45822 -0.45308 -0.45174 -0.44752 Alpha occ. eigenvalues -- -0.43440 -0.43200 -0.42638 -0.42136 -0.41201 Alpha occ. eigenvalues -- -0.40694 -0.40210 -0.39963 -0.39193 -0.38757 Alpha occ. eigenvalues -- -0.38341 -0.38279 -0.37356 -0.37088 -0.36536 Alpha occ. eigenvalues -- -0.35323 -0.34833 -0.32623 -0.32200 -0.31050 Alpha occ. eigenvalues -- -0.30820 -0.30581 -0.29659 -0.29497 -0.28772 Alpha occ. eigenvalues -- -0.27489 -0.26681 -0.25550 Alpha virt. eigenvalues -- -0.08250 -0.05429 -0.04153 -0.03597 -0.02311 Alpha virt. eigenvalues -- -0.01721 -0.00954 -0.00245 0.00332 0.00742 Alpha virt. eigenvalues -- 0.00845 0.01019 0.01610 0.01990 0.02136 Alpha virt. eigenvalues -- 0.02468 0.02848 0.02979 0.03133 0.03275 Alpha virt. eigenvalues -- 0.03755 0.03985 0.04716 0.04721 0.05100 Alpha virt. eigenvalues -- 0.05405 0.05711 0.05903 0.06179 0.06543 Alpha virt. eigenvalues -- 0.06972 0.07282 0.07678 0.07821 0.08087 Alpha virt. eigenvalues -- 0.08244 0.08640 0.08770 0.08991 0.09171 Alpha virt. eigenvalues -- 0.09344 0.09635 0.10119 0.10318 0.10375 Alpha virt. eigenvalues -- 0.10555 0.10794 0.10959 0.11278 0.11365 Alpha virt. eigenvalues -- 0.11671 0.11963 0.12182 0.12466 0.12689 Alpha virt. eigenvalues -- 0.12800 0.12960 0.13000 0.13034 0.13251 Alpha virt. eigenvalues -- 0.13483 0.13565 0.13708 0.13865 0.14146 Alpha virt. eigenvalues -- 0.14401 0.14514 0.14674 0.14990 0.15224 Alpha virt. eigenvalues -- 0.15351 0.15590 0.15803 0.16009 0.16194 Alpha virt. eigenvalues -- 0.16308 0.16482 0.16928 0.16943 0.17258 Alpha virt. eigenvalues -- 0.17412 0.17723 0.17887 0.18199 0.18363 Alpha virt. eigenvalues -- 0.18609 0.18972 0.19097 0.19271 0.19350 Alpha virt. eigenvalues -- 0.19579 0.19820 0.20051 0.20656 0.20963 Alpha virt. eigenvalues -- 0.21106 0.21170 0.21375 0.21445 0.21625 Alpha virt. eigenvalues -- 0.22075 0.22177 0.22472 0.22730 0.23047 Alpha virt. eigenvalues -- 0.23443 0.23562 0.23692 0.23940 0.24131 Alpha virt. eigenvalues -- 0.24557 0.24852 0.24915 0.25234 0.25388 Alpha virt. eigenvalues -- 0.25590 0.25743 0.25860 0.26206 0.26424 Alpha virt. eigenvalues -- 0.26601 0.26948 0.26983 0.27153 0.27245 Alpha virt. eigenvalues -- 0.27323 0.27650 0.27842 0.27951 0.28204 Alpha virt. eigenvalues -- 0.28454 0.28622 0.28709 0.28834 0.29204 Alpha virt. eigenvalues -- 0.29398 0.29748 0.29898 0.30113 0.30328 Alpha virt. eigenvalues -- 0.30590 0.30718 0.30836 0.31138 0.31417 Alpha virt. eigenvalues -- 0.31517 0.31824 0.32039 0.32518 0.32726 Alpha virt. eigenvalues -- 0.33067 0.33493 0.33810 0.33971 0.34056 Alpha virt. eigenvalues -- 0.34491 0.34609 0.34968 0.35414 0.35486 Alpha virt. eigenvalues -- 0.36078 0.36185 0.36390 0.36938 0.37010 Alpha virt. eigenvalues -- 0.37478 0.37862 0.37927 0.38349 0.38759 Alpha virt. eigenvalues -- 0.38863 0.39050 0.39572 0.39865 0.40165 Alpha virt. eigenvalues -- 0.40501 0.40986 0.41195 0.41380 0.41745 Alpha virt. eigenvalues -- 0.41797 0.42052 0.42404 0.42782 0.43061 Alpha virt. eigenvalues -- 0.43468 0.43806 0.43941 0.44518 0.45077 Alpha virt. eigenvalues -- 0.45338 0.45413 0.45782 0.45990 0.46392 Alpha virt. eigenvalues -- 0.46604 0.47106 0.47192 0.47531 0.47996 Alpha virt. eigenvalues -- 0.48249 0.48535 0.48804 0.49473 0.49492 Alpha virt. eigenvalues -- 0.49740 0.49980 0.50224 0.51002 0.51110 Alpha virt. eigenvalues -- 0.51308 0.51841 0.52164 0.52450 0.53010 Alpha virt. eigenvalues -- 0.53205 0.53540 0.53840 0.54433 0.54825 Alpha virt. eigenvalues -- 0.55155 0.55207 0.55960 0.56206 0.56295 Alpha virt. eigenvalues -- 0.56751 0.56857 0.57658 0.58157 0.58322 Alpha virt. eigenvalues -- 0.58895 0.59024 0.59318 0.59565 0.60090 Alpha virt. eigenvalues -- 0.60259 0.60325 0.60853 0.61327 0.61752 Alpha virt. eigenvalues -- 0.61995 0.62188 0.62418 0.63258 0.63586 Alpha virt. eigenvalues -- 0.63716 0.64154 0.64465 0.64826 0.64993 Alpha virt. eigenvalues -- 0.65355 0.65714 0.65917 0.66314 0.66592 Alpha virt. eigenvalues -- 0.67047 0.67244 0.67503 0.67735 0.68166 Alpha virt. eigenvalues -- 0.68482 0.68731 0.69094 0.69280 0.69565 Alpha virt. eigenvalues -- 0.70133 0.70675 0.70847 0.70980 0.71654 Alpha virt. eigenvalues -- 0.72350 0.72581 0.72720 0.73022 0.73600 Alpha virt. eigenvalues -- 0.73819 0.74150 0.74247 0.74426 0.74760 Alpha virt. eigenvalues -- 0.74844 0.75494 0.75828 0.76482 0.76548 Alpha virt. eigenvalues -- 0.76734 0.76886 0.77283 0.77812 0.77950 Alpha virt. eigenvalues -- 0.78224 0.78636 0.78816 0.79289 0.79635 Alpha virt. eigenvalues -- 0.80089 0.80248 0.80650 0.81196 0.81503 Alpha virt. eigenvalues -- 0.81626 0.82111 0.82120 0.82425 0.82735 Alpha virt. eigenvalues -- 0.82905 0.83819 0.83963 0.84160 0.84279 Alpha virt. eigenvalues -- 0.85090 0.85233 0.85843 0.86215 0.86712 Alpha virt. eigenvalues -- 0.86982 0.87662 0.87993 0.88463 0.88617 Alpha virt. eigenvalues -- 0.88724 0.89137 0.89452 0.89583 0.89842 Alpha virt. eigenvalues -- 0.90201 0.90399 0.90775 0.90971 0.91403 Alpha virt. eigenvalues -- 0.91586 0.91628 0.92159 0.92725 0.93041 Alpha virt. eigenvalues -- 0.93299 0.93504 0.94167 0.94636 0.94935 Alpha virt. eigenvalues -- 0.95088 0.95490 0.95734 0.96060 0.96428 Alpha virt. eigenvalues -- 0.96771 0.97239 0.97643 0.97744 0.97986 Alpha virt. eigenvalues -- 0.98611 0.98884 0.99480 0.99743 0.99826 Alpha virt. eigenvalues -- 1.00208 1.00566 1.01205 1.01556 1.02044 Alpha virt. eigenvalues -- 1.02578 1.03056 1.03578 1.03944 1.04384 Alpha virt. eigenvalues -- 1.05027 1.05315 1.05606 1.05676 1.06064 Alpha virt. eigenvalues -- 1.06471 1.07358 1.07621 1.07843 1.08315 Alpha virt. eigenvalues -- 1.08916 1.10083 1.10182 1.10488 1.10809 Alpha virt. eigenvalues -- 1.11154 1.11704 1.12059 1.12606 1.13051 Alpha virt. eigenvalues -- 1.13567 1.14564 1.15301 1.15601 1.16171 Alpha virt. eigenvalues -- 1.16577 1.16759 1.17418 1.17907 1.18631 Alpha virt. eigenvalues -- 1.18827 1.19134 1.19915 1.20328 1.20703 Alpha virt. eigenvalues -- 1.21163 1.21531 1.22269 1.22752 1.22846 Alpha virt. eigenvalues -- 1.23649 1.24275 1.24862 1.25251 1.25672 Alpha virt. eigenvalues -- 1.26253 1.26994 1.27392 1.27805 1.28253 Alpha virt. eigenvalues -- 1.29590 1.29751 1.30436 1.30868 1.30898 Alpha virt. eigenvalues -- 1.32352 1.32734 1.33689 1.33960 1.34678 Alpha virt. eigenvalues -- 1.35087 1.35429 1.35721 1.36343 1.36744 Alpha virt. eigenvalues -- 1.37259 1.38856 1.39352 1.39543 1.39962 Alpha virt. eigenvalues -- 1.40637 1.41404 1.41601 1.42322 1.42857 Alpha virt. eigenvalues -- 1.43499 1.43747 1.44207 1.44398 1.44732 Alpha virt. eigenvalues -- 1.45813 1.45882 1.46916 1.47121 1.47320 Alpha virt. eigenvalues -- 1.48024 1.48491 1.49249 1.49763 1.50193 Alpha virt. eigenvalues -- 1.50637 1.51614 1.52376 1.52474 1.52718 Alpha virt. eigenvalues -- 1.53226 1.53683 1.54557 1.56352 1.56439 Alpha virt. eigenvalues -- 1.57458 1.57997 1.58149 1.58283 1.59949 Alpha virt. eigenvalues -- 1.60573 1.60774 1.61825 1.63146 1.64036 Alpha virt. eigenvalues -- 1.64857 1.65585 1.66594 1.67147 1.67402 Alpha virt. eigenvalues -- 1.68458 1.69147 1.69612 1.71247 1.71642 Alpha virt. eigenvalues -- 1.72039 1.72684 1.73414 1.73809 1.74276 Alpha virt. eigenvalues -- 1.75828 1.76835 1.77859 1.78340 1.79210 Alpha virt. eigenvalues -- 1.79626 1.80184 1.81081 1.81748 1.82265 Alpha virt. eigenvalues -- 1.83431 1.84385 1.85069 1.86377 1.86690 Alpha virt. eigenvalues -- 1.87715 1.87973 1.88918 1.89280 1.90132 Alpha virt. eigenvalues -- 1.90636 1.91188 1.92878 1.94005 1.95928 Alpha virt. eigenvalues -- 1.96544 1.96866 1.99281 1.99983 2.00262 Alpha virt. eigenvalues -- 2.00492 2.01671 2.02432 2.03091 2.04334 Alpha virt. eigenvalues -- 2.04711 2.05685 2.06280 2.06704 2.07529 Alpha virt. eigenvalues -- 2.08571 2.09364 2.10116 2.10478 2.11007 Alpha virt. eigenvalues -- 2.11807 2.13502 2.14856 2.16015 2.16853 Alpha virt. eigenvalues -- 2.16891 2.17888 2.18931 2.19644 2.20138 Alpha virt. eigenvalues -- 2.22299 2.23203 2.25318 2.25577 2.27135 Alpha virt. eigenvalues -- 2.27605 2.29489 2.30348 2.31007 2.31610 Alpha virt. eigenvalues -- 2.33333 2.34388 2.35749 2.36581 2.37283 Alpha virt. eigenvalues -- 2.37972 2.39013 2.39920 2.41613 2.41698 Alpha virt. eigenvalues -- 2.42761 2.45002 2.45341 2.46465 2.47902 Alpha virt. eigenvalues -- 2.48263 2.50119 2.50744 2.51592 2.52940 Alpha virt. eigenvalues -- 2.53883 2.54227 2.54789 2.55711 2.56231 Alpha virt. eigenvalues -- 2.57643 2.59236 2.60563 2.61411 2.62043 Alpha virt. eigenvalues -- 2.64836 2.65049 2.66756 2.67798 2.68147 Alpha virt. eigenvalues -- 2.69635 2.70115 2.71277 2.74589 2.75314 Alpha virt. eigenvalues -- 2.77105 2.79273 2.79655 2.83233 2.83709 Alpha virt. eigenvalues -- 2.84698 2.85675 2.88943 2.89575 2.89738 Alpha virt. eigenvalues -- 2.90124 2.90521 2.91618 2.91969 2.92975 Alpha virt. eigenvalues -- 2.93382 2.94262 2.95380 2.96041 2.96654 Alpha virt. eigenvalues -- 2.97016 2.97486 2.98681 2.98912 3.00230 Alpha virt. eigenvalues -- 3.02539 3.04029 3.04466 3.04876 3.05511 Alpha virt. eigenvalues -- 3.07700 3.08286 3.09435 3.10804 3.11661 Alpha virt. eigenvalues -- 3.11931 3.14076 3.14485 3.14576 3.15550 Alpha virt. eigenvalues -- 3.15846 3.16540 3.17963 3.19080 3.19288 Alpha virt. eigenvalues -- 3.19712 3.20795 3.22324 3.23378 3.23887 Alpha virt. eigenvalues -- 3.24959 3.26301 3.27284 3.27617 3.28898 Alpha virt. eigenvalues -- 3.29990 3.30224 3.30799 3.31768 3.32328 Alpha virt. eigenvalues -- 3.34178 3.34544 3.34964 3.35419 3.36596 Alpha virt. eigenvalues -- 3.36848 3.37464 3.37663 3.39194 3.40417 Alpha virt. eigenvalues -- 3.40613 3.41407 3.41634 3.41772 3.42049 Alpha virt. eigenvalues -- 3.43126 3.43401 3.44767 3.44805 3.45386 Alpha virt. eigenvalues -- 3.46097 3.46554 3.47137 3.47617 3.48205 Alpha virt. eigenvalues -- 3.48939 3.49151 3.49713 3.50468 3.50691 Alpha virt. eigenvalues -- 3.51454 3.52882 3.53423 3.53791 3.54719 Alpha virt. eigenvalues -- 3.55379 3.55982 3.56255 3.57021 3.58179 Alpha virt. eigenvalues -- 3.58677 3.59090 3.59542 3.60040 3.60702 Alpha virt. eigenvalues -- 3.60861 3.61157 3.61791 3.62461 3.62904 Alpha virt. eigenvalues -- 3.64001 3.64129 3.64660 3.65038 3.66144 Alpha virt. eigenvalues -- 3.66263 3.66960 3.67380 3.68587 3.68902 Alpha virt. eigenvalues -- 3.69453 3.70029 3.70562 3.70865 3.71605 Alpha virt. eigenvalues -- 3.72475 3.72908 3.73072 3.73666 3.74539 Alpha virt. eigenvalues -- 3.74891 3.76287 3.77565 3.78347 3.78719 Alpha virt. eigenvalues -- 3.78929 3.79264 3.80025 3.81153 3.82147 Alpha virt. eigenvalues -- 3.82425 3.83687 3.84798 3.85743 3.86186 Alpha virt. eigenvalues -- 3.86860 3.88158 3.88741 3.89133 3.89315 Alpha virt. eigenvalues -- 3.90786 3.91014 3.92359 3.93195 3.93723 Alpha virt. eigenvalues -- 3.94475 3.96185 3.97681 3.99588 3.99954 Alpha virt. eigenvalues -- 4.01801 4.02556 4.03505 4.04072 4.04949 Alpha virt. eigenvalues -- 4.05850 4.06953 4.07761 4.08023 4.08947 Alpha virt. eigenvalues -- 4.09367 4.09584 4.10657 4.12416 4.13221 Alpha virt. eigenvalues -- 4.13903 4.14667 4.16748 4.17367 4.18359 Alpha virt. eigenvalues -- 4.19500 4.20811 4.21493 4.23228 4.24823 Alpha virt. eigenvalues -- 4.26645 4.26785 4.31987 4.33441 4.34865 Alpha virt. eigenvalues -- 4.37383 4.41410 4.43635 4.45059 4.52055 Alpha virt. eigenvalues -- 4.52567 4.53623 4.55625 4.58021 4.60450 Alpha virt. eigenvalues -- 4.67700 4.69186 4.70365 4.78163 4.81435 Alpha virt. eigenvalues -- 4.82819 4.82954 4.83076 4.85681 4.88255 Alpha virt. eigenvalues -- 4.90955 4.98385 5.01013 5.04277 5.04489 Alpha virt. eigenvalues -- 5.07906 5.09254 5.09985 5.12196 5.13272 Alpha virt. eigenvalues -- 5.13415 5.15565 5.17207 5.19330 5.20367 Alpha virt. eigenvalues -- 5.23121 5.24131 5.28822 5.29711 5.30428 Alpha virt. eigenvalues -- 5.34860 5.37969 5.39742 5.43760 5.49609 Alpha virt. eigenvalues -- 5.54267 5.57411 5.63736 5.65133 5.72924 Alpha virt. eigenvalues -- 5.76836 5.82261 5.97048 6.00010 6.39527 Alpha virt. eigenvalues -- 6.46238 6.54176 6.65380 6.81529 6.86887 Alpha virt. eigenvalues -- 7.02347 7.15870 7.19446 7.30688 7.54443 Alpha virt. eigenvalues -- 8.19368 8.27213 8.28126 8.28828 8.31174 Alpha virt. eigenvalues -- 8.32516 8.36879 8.37174 8.38826 8.40129 Alpha virt. eigenvalues -- 8.41787 8.43278 8.43771 8.44841 8.45641 Alpha virt. eigenvalues -- 8.48063 8.50432 8.51653 8.51884 8.52895 Alpha virt. eigenvalues -- 8.53441 8.54225 8.55160 8.56652 8.57644 Alpha virt. eigenvalues -- 8.58403 8.59782 8.60915 8.62104 8.64066 Alpha virt. eigenvalues -- 8.67655 8.68429 8.68832 8.70747 8.71686 Alpha virt. eigenvalues -- 8.72830 8.72964 8.76229 8.77248 8.77946 Alpha virt. eigenvalues -- 8.79183 8.80531 8.81608 8.83831 8.85720 Alpha virt. eigenvalues -- 8.86459 8.88789 8.89792 8.92678 8.93104 Alpha virt. eigenvalues -- 8.97438 8.99970 9.10172 9.16974 9.20897 Alpha virt. eigenvalues -- 9.23622 9.27215 9.30281 9.52752 9.60500 Alpha virt. eigenvalues -- 9.78067 9.82479 17.40255 17.79262 17.91012 Alpha virt. eigenvalues -- 23.77871 23.81540 23.93918 23.99241 24.05939 Alpha virt. eigenvalues -- 24.07716 24.09455 24.10873 24.11645 24.13301 Alpha virt. eigenvalues -- 24.14120 24.15198 24.16151 24.18573 24.21402 Alpha virt. eigenvalues -- 24.23658 24.25863 24.26754 24.27560 24.32454 Alpha virt. eigenvalues -- 24.32926 24.36484 35.70755 35.72279 35.82263 Alpha virt. eigenvalues -- 35.83091 35.95770 50.28002 66.97547 67.01014 Alpha virt. eigenvalues -- 189.54258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.395575 -0.007147 0.000008 0.015667 -0.016103 -0.006406 2 F -0.007147 9.253583 0.000180 -0.004147 -0.001271 -0.001558 3 F 0.000008 0.000180 9.311328 0.003014 0.000796 0.000154 4 O 0.015667 -0.004147 0.003014 8.481043 0.054154 -0.024609 5 N -0.016103 -0.001271 0.000796 0.054154 6.872376 -0.333406 6 N -0.006406 -0.001558 0.000154 -0.024609 -0.333406 7.505038 7 N 0.000282 -0.000383 0.001374 -0.004899 0.095149 -0.032446 8 N -0.252039 0.000172 -0.000030 0.030114 -0.014504 0.009710 9 N 0.000065 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.008095 -0.002603 0.001524 0.018061 0.030867 0.230465 11 C -0.015034 -0.007186 -0.016742 -0.033603 0.148039 -0.113068 12 C 0.233343 -0.070350 -0.001265 0.017095 -0.439738 -0.171584 13 C 0.138512 -0.096599 -0.040266 0.069470 -0.153513 0.031956 14 C 0.303336 -0.029563 0.003855 -0.082672 -0.017547 -0.019938 15 C -0.165000 -0.029058 -0.003065 0.112776 -0.007666 0.000625 16 C -1.882241 0.025871 0.000181 0.021574 0.005308 -0.001488 17 C -3.732080 -0.002300 -0.000003 -0.065831 0.001404 0.021186 18 C 3.112168 0.005509 0.000015 -0.028941 0.007242 -0.009187 19 C -0.018602 -0.000000 -0.000000 -0.000506 -0.000258 0.000207 20 C 0.321058 -0.000029 -0.000002 0.009104 0.000935 0.000113 21 C -0.259924 -0.000026 -0.000000 0.000692 -0.000650 0.002140 22 C -0.037505 -0.000003 -0.000000 0.003231 -0.000494 0.000271 23 C -0.044564 -0.000001 0.000000 0.000674 -0.000830 0.000382 24 C -0.066017 -0.000001 0.000002 -0.006465 0.001840 -0.002021 25 C 0.362130 0.000097 -0.000003 0.030621 -0.000534 -0.009043 26 C -0.037248 0.055827 -0.073172 -0.086723 0.038776 0.112265 27 C 0.057685 0.012533 -0.024627 -0.039603 0.210043 0.055904 28 C 0.023784 -0.005732 0.307991 0.083840 0.095881 -0.008403 29 C -0.007188 0.085245 -0.188371 0.029726 0.027774 0.014632 30 C -0.024837 -0.013703 0.036268 -0.014723 0.035259 -0.018760 31 C -0.110505 0.141115 0.018798 -0.063161 0.094236 -0.010576 32 H 0.000591 -0.000053 -0.000037 0.001509 0.022703 -0.054214 33 H -0.000748 0.003831 -0.002303 -0.001808 -0.075025 0.011899 34 H -0.003058 -0.001960 0.000457 0.004746 -0.098409 0.139730 35 H -0.181256 0.016104 0.000171 -0.012170 -0.002300 -0.005667 36 H -0.201867 -0.000042 -0.000000 0.000033 -0.000923 0.000575 37 H 0.012956 0.000003 0.000000 -0.000413 0.000288 -0.000116 38 H 0.000748 -0.000000 -0.000000 0.000046 0.000008 0.000004 39 H 0.000069 0.000000 -0.000000 -0.000383 -0.000147 0.000497 40 H 0.004577 0.000058 -0.000009 0.003304 0.004871 -0.010255 41 H 0.000175 -0.001265 -0.026385 -0.006499 0.015210 -0.017427 42 H 0.000035 -0.001497 -0.014591 -0.000621 -0.000079 -0.000220 43 H 0.001144 -0.025340 -0.001473 0.000170 -0.001382 0.000266 44 H -0.002672 0.004769 -0.000110 0.006943 0.019040 -0.016104 45 H -0.115964 -0.003382 0.000032 0.001503 -0.087213 0.048997 46 H -0.006877 -0.001945 0.000607 -0.015703 -0.003356 0.002703 47 H -0.006757 0.000528 -0.000176 -0.001264 -0.000625 0.000632 48 H -0.000063 0.003855 -0.001178 0.007295 0.002270 -0.002582 7 8 9 10 11 12 1 S 0.000282 -0.252039 0.000065 0.008095 -0.015034 0.233343 2 F -0.000383 0.000172 0.000000 -0.002603 -0.007186 -0.070350 3 F 0.001374 -0.000030 0.000000 0.001524 -0.016742 -0.001265 4 O -0.004899 0.030114 0.000000 0.018061 -0.033603 0.017095 5 N 0.095149 -0.014504 0.000000 0.030867 0.148039 -0.439738 6 N -0.032446 0.009710 0.000000 0.230465 -0.113068 -0.171584 7 N 6.969762 -0.000531 0.000000 0.285092 0.047123 0.073994 8 N -0.000531 7.139292 0.000040 0.001472 0.004808 0.225489 9 N 0.000000 0.000040 7.021310 0.000000 -0.000000 -0.000004 10 C 0.285092 0.001472 0.000000 5.120810 -0.360935 -0.045560 11 C 0.047123 0.004808 -0.000000 -0.360935 6.762909 -1.461884 12 C 0.073994 0.225489 -0.000004 -0.045560 -1.461884 15.245326 13 C 0.006410 -0.011271 -0.000007 -0.046780 0.448259 -3.303319 14 C 0.009197 -0.326285 0.000030 -0.036599 -0.060089 0.910328 15 C 0.000758 0.145406 0.000000 0.001321 -0.015127 -0.226826 16 C 0.004109 0.421077 -0.000190 -0.021083 0.022079 0.218104 17 C -0.000677 0.159205 -0.000252 -0.006819 0.009662 -0.051052 18 C 0.001385 -0.338633 -0.005033 0.003199 -0.018575 -0.200438 19 C -0.000005 -0.001925 -0.496414 -0.000280 0.000101 0.001633 20 C 0.000196 -0.233160 0.034839 -0.000158 -0.000918 -0.001031 21 C -0.000081 -0.097722 0.004163 -0.000804 0.000116 -0.000883 22 C -0.000016 -0.029859 -0.054546 -0.000058 0.000250 0.006058 23 C 0.000006 0.020725 0.805284 -0.000170 -0.000242 0.008218 24 C -0.000049 0.047306 -0.031172 -0.001549 0.002312 -0.001860 25 C -0.000094 0.114354 0.006572 0.003719 -0.000032 0.035099 26 C -0.017865 0.034494 -0.000003 0.030066 0.361029 -2.467126 27 C 0.003629 -0.037998 0.000001 0.055460 -0.045777 -1.597063 28 C 0.021916 -0.006473 0.000000 0.034241 -0.233373 0.281274 29 C -0.013785 0.001087 -0.000000 -0.004666 0.086667 -0.269921 30 C 0.010537 -0.008777 0.000000 0.008299 -0.067503 -0.517047 31 C -0.000267 0.003688 -0.000000 0.007072 -0.028119 -0.764253 32 H -0.025082 0.000271 0.000001 0.416057 -0.036159 0.068170 33 H -0.022842 0.000408 0.000000 -0.034943 0.404814 0.111349 34 H 0.000914 -0.009524 -0.000034 -0.004511 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0.000528 0.003855 3 F -0.001473 -0.000110 0.000032 0.000607 -0.000176 -0.001178 4 O 0.000170 0.006943 0.001503 -0.015703 -0.001264 0.007295 5 N -0.001382 0.019040 -0.087213 -0.003356 -0.000625 0.002270 6 N 0.000266 -0.016104 0.048997 0.002703 0.000632 -0.002582 7 N 0.000267 -0.008183 0.006303 0.000067 0.000056 0.000165 8 N -0.000211 0.019886 -0.046225 -0.016982 0.010961 0.009528 9 N -0.000000 -0.000000 -0.000008 0.000001 0.000000 -0.000000 10 C -0.000021 -0.000904 -0.034762 -0.001510 0.000233 0.001256 11 C 0.000138 0.057654 0.019505 0.005710 -0.001088 -0.010183 12 C 0.001912 0.505016 0.112510 -0.033305 -0.033030 0.029369 13 C 0.004209 -0.207034 -0.023690 -0.014076 -0.030153 0.000020 14 C -0.002449 0.037087 0.084826 -0.005848 -0.091765 -0.146409 15 C 0.003669 0.003098 -0.080546 0.317004 0.541722 0.511428 16 C -0.002834 0.003816 0.237015 0.043250 0.014986 -0.097563 17 C -0.000067 -0.003975 0.080633 -0.001161 0.016180 -0.010026 18 C -0.000507 -0.000456 -0.092999 -0.027261 -0.039066 0.006217 19 C 0.000000 0.000097 0.001843 0.000113 -0.000025 -0.000009 20 C -0.000024 -0.001663 0.007107 -0.002457 -0.004336 0.003321 21 C -0.000016 -0.000480 0.002183 0.002579 -0.002218 0.000214 22 C -0.000001 -0.000099 -0.002119 0.000810 -0.000301 0.000086 23 C 0.000001 0.000055 0.005384 0.001223 -0.000213 -0.000146 24 C 0.000007 0.000846 0.005483 -0.000428 0.002206 -0.001717 25 C 0.000026 0.001062 -0.019471 0.006156 0.002543 -0.002667 26 C -0.003889 -0.042473 -0.058496 0.064834 0.018490 -0.016221 27 C 0.014082 -0.024137 0.020045 0.016354 -0.002735 0.032730 28 C -0.009713 -0.006572 0.006054 -0.010639 -0.008539 -0.003596 29 C -0.101968 0.009006 0.000325 -0.003223 0.002866 0.014370 30 C 0.395463 0.037945 -0.018675 0.002408 0.005610 0.024296 31 C -0.023980 0.009607 -0.036508 -0.000200 0.015234 0.060326 32 H -0.000042 0.002291 -0.006362 -0.000123 0.000008 0.000043 33 H -0.000246 -0.020272 0.019227 0.000254 -0.000338 -0.000558 34 H 0.000089 -0.006745 0.035208 0.014248 0.002055 -0.007611 35 H -0.006788 -0.024727 0.033293 0.007156 -0.033670 -0.016587 36 H -0.000002 -0.000866 -0.001394 -0.000571 0.001314 -0.000419 37 H -0.000000 0.000234 0.000621 0.000416 -0.000370 0.000005 38 H 0.000000 -0.000007 -0.000206 -0.000048 0.000032 0.000000 39 H -0.000000 0.000002 -0.000001 0.000327 -0.000042 -0.000029 40 H 0.000005 0.000841 -0.005679 -0.009348 0.002122 0.001438 41 H 0.001266 0.000554 -0.006870 -0.001784 -0.000331 -0.000774 42 H 0.000474 -0.000055 -0.000315 -0.000086 0.000062 -0.000749 43 H 0.694618 -0.003099 0.000628 0.000322 0.000250 -0.001804 44 H -0.003099 0.754199 -0.119874 -0.003836 0.001437 0.003776 45 H 0.000628 -0.119874 0.886721 0.009932 -0.004712 -0.007382 46 H 0.000322 -0.003836 0.009932 0.678801 -0.026386 -0.054150 47 H 0.000250 0.001437 -0.004712 -0.026386 0.623518 -0.008818 48 H -0.001804 0.003776 -0.007382 -0.054150 -0.008818 0.653283 Mulliken charges: 1 1 S -0.790300 2 F -0.302138 3 F -0.292949 4 O -0.511663 5 N 0.471503 6 N -0.321276 7 N -0.412454 8 N -0.007081 9 N -0.274275 10 C 0.351224 11 C 0.178127 12 C -0.521523 13 C -0.045945 14 C -0.080408 15 C -0.431053 16 C 1.193465 17 C 0.654873 18 C -0.311301 19 C -0.822787 20 C 0.814023 21 C -0.203913 22 C -0.341513 23 C 1.184056 24 C -0.509027 25 C 0.034410 26 C 0.537114 27 C -0.315466 28 C -0.091389 29 C 0.179150 30 C -0.339249 31 C 0.206044 32 H -0.015398 33 H 0.012842 34 H 0.539223 35 H 0.076204 36 H 0.006057 37 H 0.003174 38 H 0.044771 39 H 0.061175 40 H -0.042614 41 H 0.015195 42 H 0.065797 43 H 0.066851 44 H 0.015086 45 H 0.147472 46 H 0.066027 47 H 0.033911 48 H 0.025951 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.790300 2 F -0.302138 3 F -0.292949 4 O 0.027560 5 N 0.471503 6 N -0.321276 7 N -0.412454 8 N -0.007081 9 N -0.274275 10 C 0.335826 11 C 0.190969 12 C -0.358966 13 C -0.045945 14 C -0.004204 15 C -0.305164 16 C 1.193465 17 C 0.660930 18 C -0.311301 19 C -0.822787 20 C 0.814023 21 C -0.200739 22 C -0.296742 23 C 1.184056 24 C -0.447852 25 C -0.008204 26 C 0.537114 27 C -0.300271 28 C -0.091389 29 C 0.244947 30 C -0.272399 31 C 0.206044 Electronic spatial extent (au): = 99726.3878 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.9872 Y= 0.5812 Z= -2.7747 Tot= 10.3817 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.1913 YY= -196.2876 ZZ= -228.8222 XY= -81.5142 XZ= -76.2844 YZ= -5.6419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9091 YY= 12.8127 ZZ= -19.7218 XY= -81.5142 XZ= -76.2844 YZ= -5.6419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.5495 YYY= -5093.5568 ZZZ= -3837.0835 XYY= -855.5768 XXY= -1689.5990 XXZ= -1208.4851 XZZ= -875.4486 YZZ= -1561.0386 YYZ= -1193.2422 XYZ= -471.4107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4223.8891 YYYY= -93134.9632 ZZZZ= -57713.6691 XXXY= -2155.8988 XXXZ= -2748.3389 YYYX= -10139.0487 YYYZ= -27018.2934 ZZZX= -11120.9397 ZZZY= -23944.7882 XXYY= -16217.2415 XXZZ= -10784.7451 YYZZ= -21732.1228 XXYZ= -8458.1922 YYXZ= -4231.7950 ZZXY= -4723.8714 N-N= 3.135437752628D+03 E-N=-1.047796624734D+04 KE= 1.788465821420D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\SP\RAPFD TD-FC\6-311++G(2d,3p)\C22H 17F2N5O1S1\JACOL\26-Feb-2024\0\\# apfd/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf(cpcm, solvent=n-hexane)\\gaussian input\\0,1\S,0,-2.99630 3,7.972879,6.691882\F,0,-2.042497,10.785558,2.824374\F,0,2.437555,9.51 9138,0.032418\O,0,1.047521,8.397416,4.476812\N,0,1.088617,11.135372,5. 11054\N,0,2.078649,10.843442,5.97889\N,0,2.756057,12.416617,4.498231\N ,0,-0.525811,7.362373,6.471547\N,0,3.815706,4.289778,11.927159\C,0,3.0 5173,11.639093,5.571726\C,0,1.512235,12.064736,4.232925\C,0,-0.149022, 10.399692,5.133798\C,0,-0.089734,9.166102,4.189698\C,0,-1.387741,8.311 801,4.361173\C,0,-1.367157,7.08861,3.43748\C,0,-1.515319,7.866021,5.78 9412\C,0,-2.201023,7.294467,8.052826\C,0,-0.885718,7.039708,7.759745\C ,0,3.020133,4.760554,11.221766\C,0,0.115652,6.462881,8.663407\C,0,-0.0 86658,6.433756,10.050954\C,0,0.86068,5.87409,10.89347\C,0,2.039616,5.3 375,10.355806\C,0,2.257464,5.370844,8.971708\C,0,1.3011,5.929653,8.137 434\C,0,0.045827,9.650212,2.755026\C,0,1.187289,9.343377,2.014959\C,0, 1.327448,9.829058,0.722527\C,0,0.36194,10.624959,0.121478\C,0,-0.78214 2,10.938186,0.849597\C,0,-0.919448,10.450144,2.13986\H,0,4.009168,11.6 63277,6.073705\H,0,0.888005,12.447578,3.438022\H,0,0.883795,7.976142,5 .342361\H,0,-2.247598,8.940687,4.114306\H,0,-2.738619,7.099961,8.97015 7\H,0,-0.983361,6.87028,10.480064\H,0,0.701963,5.856557,11.966867\H,0, 3.172415,4.956758,8.560392\H,0,1.46172,5.952132,7.064905\H,0,1.964087, 8.734168,2.460244\H,0,0.5077,10.98853,-0.889978\H,0,-1.569449,11.55620 4,0.430763\H,0,-0.968702,11.062311,4.851992\H,0,-0.299189,10.072548,6. 164128\H,0,-0.480909,6.483537,3.640646\H,0,-2.257153,6.472972,3.592356 \H,0,-1.339877,7.401355,2.390397\\Version=ES64L-G16RevA.03\HF=-1794.64 79902\RMSD=2.611e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 1 days 7 hours 3 minutes 41.2 seconds. Elapsed time: 0 days 7 hours 46 minutes 36.9 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 19:42:30 2024.