Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_APFD_opt_n-octanol_UV.com Output=Isavuconazole_GALJUC_2113413_APFD_opt_n-octanol_UV.log Initial command: /opt/g16/l1.exe "/tmp/Gau-46256.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= 46258. 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-oct anol) ---------------------------------------------------------------------- 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=25,74=-44/1,2,3,8; 4//1; 5/5=2,38=5,53=25/2; 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 -2.99585 7.98172 6.70336 F -2.01913 10.79548 2.82471 F 2.45812 9.48334 0.04953 O 1.04886 8.39439 4.50152 N 1.08461 11.15493 5.09872 N 2.10359 10.86912 5.9354 N 2.71164 12.47645 4.46311 N -0.52892 7.36161 6.47542 N 3.81544 4.27036 11.91554 C 3.05174 11.68849 5.51576 C 1.46537 12.10548 4.22661 C -0.14499 10.40289 5.14285 C -0.08509 9.16721 4.20197 C -1.38779 8.3202 4.37031 C -1.37531 7.09788 3.4452 C -1.51908 7.8726 5.79787 C -2.20153 7.29584 8.05998 C -0.88785 7.03626 7.76346 C 3.01712 4.74202 11.21314 C 0.11248 6.45295 8.66384 C -0.08955 6.42011 10.05193 C 0.85774 5.85687 10.89216 C 2.03566 5.32076 10.35053 C 2.25338 5.35575 8.96593 C 1.2966 5.91826 8.13472 C 0.0597 9.64561 2.76627 C 1.2003 9.32677 2.02963 C 1.34578 9.8053 0.73537 C 0.38785 10.6042 0.12694 C -0.75548 10.92878 0.85135 C -0.8986 10.44895 2.14423 H 4.02204 11.72246 5.99246 H 0.81098 12.49165 3.45818 H 0.85557 7.94688 5.34986 H -2.24342 8.95407 4.12329 H -2.7396 7.10306 8.97756 H -0.98583 6.85447 10.48351 H 0.69794 5.83673 11.96526 H 3.16617 4.94031 8.55126 H 1.45652 5.94078 7.06212 H 1.9706 8.71054 2.47655 H 0.53626 10.9615 -0.88637 H -1.53708 11.54996 0.42675 H -0.9733 11.05794 4.8705 H -0.28035 10.07708 6.17539 H -0.49581 6.48283 3.64875 H -2.27133 6.4912 3.59923 H -1.34552 7.41096 2.39831 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.995848 7.981723 6.703363 2 9 0 -2.019128 10.795476 2.824705 3 9 0 2.458116 9.483335 0.049529 4 8 0 1.048858 8.394393 4.501523 5 7 0 1.084605 11.154927 5.098723 6 7 0 2.103595 10.869116 5.935402 7 7 0 2.711640 12.476448 4.463114 8 7 0 -0.528919 7.361613 6.475420 9 7 0 3.815435 4.270361 11.915542 10 6 0 3.051745 11.688495 5.515758 11 6 0 1.465371 12.105478 4.226612 12 6 0 -0.144994 10.402892 5.142850 13 6 0 -0.085087 9.167210 4.201969 14 6 0 -1.387788 8.320198 4.370312 15 6 0 -1.375310 7.097881 3.445198 16 6 0 -1.519083 7.872599 5.797874 17 6 0 -2.201534 7.295842 8.059982 18 6 0 -0.887850 7.036259 7.763463 19 6 0 3.017120 4.742023 11.213142 20 6 0 0.112479 6.452949 8.663844 21 6 0 -0.089545 6.420109 10.051926 22 6 0 0.857740 5.856873 10.892159 23 6 0 2.035655 5.320762 10.350527 24 6 0 2.253382 5.355750 8.965933 25 6 0 1.296602 5.918260 8.134721 26 6 0 0.059699 9.645613 2.766267 27 6 0 1.200301 9.326772 2.029632 28 6 0 1.345778 9.805295 0.735368 29 6 0 0.387848 10.604202 0.126935 30 6 0 -0.755476 10.928778 0.851346 31 6 0 -0.898597 10.448953 2.144233 32 1 0 4.022038 11.722462 5.992461 33 1 0 0.810982 12.491650 3.458175 34 1 0 0.855568 7.946880 5.349864 35 1 0 -2.243422 8.954068 4.123285 36 1 0 -2.739599 7.103065 8.977559 37 1 0 -0.985831 6.854466 10.483510 38 1 0 0.697936 5.836730 11.965260 39 1 0 3.166171 4.940314 8.551261 40 1 0 1.456524 5.940777 7.062115 41 1 0 1.970602 8.710543 2.476552 42 1 0 0.536257 10.961499 -0.886370 43 1 0 -1.537081 11.549960 0.426747 44 1 0 -0.973302 11.057943 4.870496 45 1 0 -0.280345 10.077080 6.175392 46 1 0 -0.495810 6.482830 3.648751 47 1 0 -2.271327 6.491204 3.599225 48 1 0 -1.345524 7.410958 2.398306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.890314 0.000000 3 F 8.733503 5.428538 0.000000 4 O 4.623640 4.241398 4.795003 0.000000 5 N 5.412411 3.864391 5.493188 2.824619 0.000000 6 N 5.910256 5.165143 6.057192 3.048398 1.349096 7 N 7.602413 5.281119 5.338795 4.407890 2.190356 8 N 2.553866 5.228753 7.397037 2.729887 4.346031 9 N 9.345298 12.619927 13.031488 8.923523 10.065968 10 C 7.191936 5.809733 5.924085 3.986394 2.080445 11 C 6.560650 3.977836 5.030825 3.744491 1.345031 12 C 4.052731 3.006709 5.793417 2.422943 1.442019 13 C 4.016825 2.878997 4.879608 1.404568 2.474544 14 C 2.853690 2.985715 5.900257 2.441304 3.831318 15 C 3.744724 3.804172 5.649435 2.945056 5.024435 16 C 1.735700 4.199165 7.173287 2.923545 4.247550 17 C 1.715163 6.299908 9.521808 4.943126 5.870290 18 C 2.541922 6.308949 8.757194 4.029345 5.287234 19 C 8.184714 11.505388 12.141614 7.890481 9.068962 20 C 3.980243 7.582667 9.428238 4.687315 5.980277 21 C 4.700863 8.666017 10.766702 6.000061 6.952075 22 C 6.075454 9.886859 11.544482 6.878645 7.853964 23 C 6.760070 10.151441 11.118275 6.680705 7.907175 24 C 6.290419 9.249846 9.827570 5.533099 7.067659 25 C 4.973107 7.935841 8.912306 4.403719 6.056807 26 C 5.254105 2.376367 3.627589 2.356926 2.961218 27 C 6.423440 3.626838 2.351046 2.646226 3.574193 28 C 7.602111 4.082693 1.345856 4.032707 4.574777 29 C 7.847050 3.620509 2.355492 4.945423 5.050490 30 C 6.924630 2.347069 3.613778 4.796094 4.634356 31 C 5.592079 1.355990 4.072803 3.683831 3.627740 32 H 7.984312 6.884015 6.540488 4.705182 3.122399 33 H 6.735179 3.359734 4.835481 4.234699 2.133798 34 H 4.082472 4.770200 5.746512 0.978423 3.226003 35 H 2.858042 2.264377 6.243402 3.360864 4.107435 36 H 2.451463 7.211837 10.601493 6.004568 6.788777 37 H 4.427233 8.675054 11.297773 6.503499 7.195596 38 H 6.777359 10.748086 12.584936 7.897604 8.693794 39 H 7.115854 9.693487 9.665393 5.728355 7.407722 40 H 4.910986 7.321469 7.920181 3.569742 5.583958 41 H 6.562220 4.515097 2.593322 2.247236 3.692666 42 H 8.885881 4.508840 2.598926 5.990174 6.013272 43 H 7.365882 2.559652 4.513849 5.766150 5.371838 44 H 4.112569 2.312553 6.123377 3.364487 2.072794 45 H 3.470336 3.842729 6.736312 2.720304 2.045497 46 H 4.222265 4.647415 5.539234 2.601402 5.140877 47 H 3.518842 4.380667 6.627279 3.931908 5.938105 48 H 4.645735 3.477143 4.927390 3.335226 5.216808 6 7 8 9 10 6 N 0.000000 7 N 2.262933 0.000000 8 N 4.418634 6.380606 0.000000 9 N 9.068409 11.139879 7.617360 0.000000 10 C 1.321541 1.358161 5.697720 9.826961 0.000000 11 C 2.203607 1.321642 5.615922 11.226375 2.086230 12 C 2.429332 3.594723 3.342532 9.958026 3.465685 13 C 3.269802 4.340615 2.936962 9.934405 4.233513 14 C 4.597417 5.838522 2.467392 10.020240 5.689194 15 C 5.703167 6.831420 3.157242 10.328864 6.705205 16 C 4.703384 6.393436 1.304071 8.880263 5.960966 17 C 5.984669 7.994712 2.304952 7.760335 7.305164 18 C 5.194357 7.310560 1.376133 6.856445 6.497375 19 C 8.138202 10.270225 6.471681 1.163244 8.984145 20 C 5.559808 7.790014 2.454844 5.389723 6.779430 21 C 6.445874 8.704062 3.724362 4.831496 7.628920 22 C 7.158504 9.412138 4.867715 3.508888 8.229651 23 C 7.090993 9.290986 5.075290 2.592341 8.059495 24 C 6.293152 8.437400 4.238790 3.509740 7.255670 25 C 5.477154 7.648063 2.858159 4.832670 6.575341 26 C 3.964579 4.233876 4.395559 11.256470 4.548121 27 C 4.295324 4.257516 5.159175 11.407780 4.599854 28 C 5.361563 4.785053 6.514159 12.717350 5.413769 29 C 6.062364 5.263816 7.187357 13.814382 6.108310 30 C 5.833136 5.240329 6.663798 13.698328 6.068677 31 C 4.854138 4.745709 5.331746 12.485014 5.339368 32 H 2.100447 2.150474 6.321508 9.521522 1.081604 33 H 3.231117 2.150031 6.100523 12.171417 3.146383 34 H 3.231082 4.974768 1.877823 8.086144 4.341704 35 H 5.084067 6.088948 3.317826 10.925481 6.120038 36 H 6.847948 8.886477 3.348829 7.721685 8.157812 37 H 6.807882 9.029017 4.065803 5.637417 8.021746 38 H 7.978720 10.218760 5.828275 3.489238 9.021067 39 H 6.566771 8.585619 4.881137 3.491242 7.400359 40 H 5.096735 7.144587 2.510970 5.648938 6.162160 41 H 4.079310 4.321760 4.904912 10.593071 4.390198 42 H 7.000118 5.970288 8.263760 14.812606 6.916896 43 H 6.638023 5.933150 7.425974 14.616238 6.853798 44 H 3.261438 3.969498 4.054148 10.892013 4.124920 45 H 2.523507 4.200100 2.743277 9.134699 3.759601 46 H 5.587950 6.846487 2.960306 9.582363 6.570374 47 H 6.615420 7.835778 3.473629 10.542388 7.682449 48 H 6.030450 6.810521 4.158382 11.272827 6.881265 11 12 13 14 15 11 C 0.000000 12 C 2.516260 0.000000 13 C 3.322340 1.554270 0.000000 14 C 4.742311 2.545381 1.562945 0.000000 15 C 5.810000 3.913924 2.553331 1.532987 0.000000 16 C 5.412310 2.952890 2.505848 1.501838 2.481117 17 C 7.160553 4.732101 4.781802 3.914735 4.692341 18 C 6.613921 4.330550 4.227247 3.662228 4.346128 19 C 10.268398 8.882165 8.852260 8.889931 9.229543 20 C 7.312348 5.297711 5.226335 4.916486 5.464771 21 C 8.287066 6.321761 6.462862 6.129968 6.764719 22 C 9.156626 7.397724 7.523689 7.324265 7.872982 23 C 9.157507 7.596261 7.556287 7.515288 7.904202 24 C 8.284984 6.770658 6.533836 6.570069 6.832345 25 C 7.320073 5.580449 5.285005 5.210185 5.524694 26 C 3.187390 2.502702 1.520221 2.534739 3.001856 27 C 3.552209 3.558086 2.529176 3.631829 3.688571 28 C 4.182574 4.690994 3.804188 4.784424 4.698680 29 C 4.496914 5.048153 4.346782 5.135738 5.139444 30 C 4.208231 4.366492 3.844375 4.425791 4.667765 31 C 3.559315 3.092207 2.557135 3.118707 3.626217 32 H 3.130730 4.452781 5.157873 6.593405 7.550276 33 H 1.080671 2.848672 3.522509 4.802874 5.820033 34 H 4.350574 2.660070 1.921380 2.476194 3.053747 35 H 4.867978 2.746271 2.170261 1.093125 2.158437 36 H 8.079443 5.685581 5.840667 4.953335 5.698099 37 H 8.528206 6.466915 6.754101 6.299296 7.053282 38 H 9.988635 8.252614 8.483744 8.258395 8.858911 39 H 8.540192 7.240224 6.881400 7.045743 7.166033 40 H 6.785550 5.114578 4.578959 4.582309 4.737115 41 H 3.852733 3.801176 2.722401 3.875239 3.838500 42 H 5.321140 6.093245 5.431090 6.189598 6.110983 43 H 4.874658 5.049287 4.694474 5.099545 5.381285 44 H 2.731125 1.090579 2.193337 2.813757 4.227904 45 H 3.310539 1.091154 2.181831 2.751614 4.186709 46 H 5.982836 4.209785 2.771397 2.166148 1.092356 47 H 6.773227 4.712258 3.507699 2.172656 1.092990 48 H 5.769086 4.233847 2.815373 2.171937 1.093109 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.227433 1.371522 0.000000 19 C 7.726757 6.610504 5.693206 0.000000 20 C 3.590430 2.535700 1.466831 4.226479 0.000000 21 C 4.717019 3.032367 2.500799 3.716956 1.403091 22 C 5.971949 4.410331 3.771840 2.451294 2.424069 23 C 6.314640 5.205892 4.264119 1.429097 2.797383 24 C 5.531963 4.942771 3.759971 2.451511 2.424576 25 C 4.148298 3.760356 2.481851 3.717579 1.402858 26 C 3.850555 6.217557 5.716515 10.204961 6.706512 27 C 4.869221 7.215420 6.517948 10.423896 7.311292 28 C 6.129577 8.516499 7.877231 11.756439 8.695975 29 C 6.577050 8.976825 8.524915 12.813360 9.496712 30 C 5.864424 8.200838 7.933889 12.644178 9.045525 31 C 4.513501 6.829044 6.574370 11.408199 7.713342 32 H 6.750062 7.912171 7.014553 8.774503 7.084399 33 H 5.677942 7.566261 7.154217 11.183169 8.003300 34 H 2.417684 4.136963 3.113551 7.022923 3.710320 35 H 2.120965 4.271891 4.332028 9.781651 5.694080 36 H 3.491739 1.081029 2.215280 6.611518 2.942009 37 H 4.824535 2.747041 2.727875 4.584582 2.163027 38 H 6.862695 5.078103 4.648514 2.672579 3.409081 39 H 6.175034 5.882357 4.631274 2.673415 3.409659 40 H 3.766229 4.026578 2.681056 4.593854 2.152745 41 H 4.889911 7.112158 6.239023 9.652583 6.843386 42 H 7.644923 10.048371 9.604957 13.828765 10.569446 43 H 6.509402 8.763863 8.638426 13.543820 9.826003 44 H 3.362190 5.082792 4.954846 9.800177 6.064188 45 H 2.556703 3.870133 3.483909 8.044565 4.413732 46 H 2.756316 4.798900 4.170232 8.520041 5.051937 47 H 2.703365 4.533284 4.421761 9.433930 5.597710 48 H 3.435156 5.727179 5.397664 10.191036 6.503885 21 22 23 24 25 21 C 0.000000 22 C 1.385848 0.000000 23 C 2.411266 1.402948 0.000000 24 C 2.793125 2.430903 1.402045 0.000000 25 C 2.418456 2.792818 2.411016 1.386636 0.000000 26 C 7.969126 9.001197 8.951522 7.851817 6.651570 27 C 8.629577 9.523756 9.272714 8.061654 6.992806 28 C 10.015882 10.908191 10.631945 9.400234 8.358342 29 C 10.781465 11.774888 11.625482 10.447696 9.322474 30 C 10.267533 11.364181 11.378695 10.293609 9.075454 31 C 8.911664 10.034846 10.111945 9.078066 7.825089 32 H 7.842150 8.271938 7.995012 7.246013 6.760624 33 H 9.008447 9.964265 10.021276 9.128909 8.081792 34 H 5.033255 5.923273 5.770245 4.663024 3.473505 35 H 6.797714 8.063962 8.383911 7.524651 6.151383 36 H 2.939980 4.261401 5.278702 5.289906 4.290112 37 H 1.085477 2.135636 3.391063 3.878362 3.406287 38 H 2.149722 1.085122 2.159416 3.412729 3.877896 39 H 3.878334 3.413025 2.158742 1.085230 2.150621 40 H 3.399862 3.877476 3.396096 2.145172 1.084696 41 H 8.177811 8.955687 8.572883 7.310723 6.345549 42 H 11.860108 12.841118 12.662305 11.464764 10.363034 43 H 11.002491 12.152006 12.249439 11.209529 9.957845 44 H 7.009832 8.164819 8.485270 7.726519 6.497997 45 H 5.332669 6.430651 6.739300 6.041345 4.860197 46 H 6.416357 7.395328 7.257584 6.091042 4.863682 47 H 6.811944 7.961176 8.093214 7.110823 5.799061 48 H 7.819026 8.911515 8.890394 7.765934 6.489641 26 27 28 29 30 26 C 0.000000 27 C 1.394727 0.000000 28 C 2.409159 1.387540 0.000000 29 C 2.827127 2.431494 1.387830 0.000000 30 C 2.444984 2.789237 2.385568 1.391873 0.000000 31 C 1.396643 2.382813 2.726979 2.397610 1.386460 32 H 5.515592 5.422688 6.202816 6.990153 7.062977 33 H 3.023754 3.494103 3.862148 3.852098 3.419345 34 H 3.192816 3.612047 4.998758 5.878700 5.632392 35 H 2.761177 4.047409 5.008485 5.061357 4.101103 36 H 7.271916 8.291042 9.587808 10.018604 9.198269 37 H 8.272815 9.075215 10.448448 11.099827 10.460959 38 H 9.976793 10.542745 11.928105 12.766005 12.310989 39 H 8.078129 8.101685 9.384565 10.524637 10.513311 40 H 5.842195 6.070955 7.414479 8.425338 8.267209 41 H 2.147054 1.082977 2.149560 3.407602 3.872126 42 H 3.911575 3.408277 2.149922 1.084654 2.165480 43 H 3.413151 3.873637 3.383782 2.165571 1.084923 44 H 2.736704 3.973916 4.903727 4.955803 4.027120 45 H 3.453104 4.465714 5.684365 6.108042 5.412634 46 H 3.330250 3.685966 4.787277 5.492699 5.259216 47 H 4.009713 4.749344 5.680522 6.003729 5.435136 48 H 2.665282 3.207412 3.967533 4.284917 3.887969 31 32 33 34 35 31 C 0.000000 32 H 6.375212 0.000000 33 H 2.970137 4.162347 0.000000 34 H 4.428717 4.969354 4.922947 0.000000 35 H 2.821326 7.100269 4.720831 3.481761 0.000000 36 H 7.828065 8.716041 8.491588 5.176623 5.218849 37 H 9.081381 8.303352 9.184863 5.562233 6.814861 38 H 10.966954 9.020301 10.801446 6.945577 8.936775 39 H 9.376431 7.299144 9.407928 4.962587 8.061072 40 H 7.075013 6.415131 7.504602 2.705069 5.604127 41 H 3.371173 5.063760 4.074932 3.175280 4.530898 42 H 3.392059 7.749068 4.614315 6.934011 6.070670 43 H 2.137671 7.868337 3.948384 6.553170 4.571867 44 H 2.794452 5.162733 2.689579 3.640504 2.568622 45 H 4.095213 4.609907 3.795314 2.551381 3.053845 46 H 4.260979 7.304634 6.152231 2.619819 3.063715 47 H 4.434542 8.526434 6.747287 3.867971 2.518157 48 H 3.081187 7.766450 5.620255 3.720714 2.482531 36 37 38 39 40 36 H 0.000000 37 H 2.324950 0.000000 38 H 4.727220 2.463015 0.000000 39 H 6.303756 4.963536 4.307103 0.000000 40 H 4.756815 4.301845 4.962571 2.478180 0.000000 41 H 8.187373 8.734809 9.995702 7.248869 5.381753 42 H 11.086742 12.184361 13.836683 11.499565 9.446320 43 H 9.712740 11.112606 13.068037 11.481103 9.189816 44 H 5.968989 7.012510 8.966035 8.252797 6.073931 45 H 4.769155 5.426125 7.242940 6.626431 4.572963 46 H 5.815107 6.862373 8.426553 6.310631 3.969444 47 H 5.433243 7.012691 8.901427 7.516269 5.117758 48 H 6.732371 8.112311 9.908609 8.019871 5.635958 41 42 43 44 45 41 H 0.000000 42 H 4.293413 0.000000 43 H 4.956595 2.523746 0.000000 44 H 4.461819 5.952275 4.506310 0.000000 45 H 4.540441 7.163625 6.065944 1.773425 0.000000 46 H 3.524194 6.456854 6.094371 4.759445 4.398747 47 H 4.917298 6.927238 6.016207 4.914886 4.843465 48 H 3.562546 5.190042 4.588581 4.421626 4.744385 46 47 48 46 H 0.000000 47 H 1.776227 0.000000 48 H 1.773992 1.773490 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): 0.2328334 0.0737829 0.0661682 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 3134.9595888744 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 = 3134.9051914434 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-Octanol, Eps= 9.862900 Eps(inf)= 2.043470 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.90D-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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 512. Error on total polarization charges = 0.01900 SCF Done: E(RAPFD) = -1794.65894870 A.U. after 15 cycles NFock= 15 Conv=0.55D-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 0.12393030D+03 NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 9.8629, EpsInf= 2.0435) Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1358 730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 512. 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 3 was old state 6 New state 4 was old state 3 New state 6 was old state 4 New state 7 was old state 8 New state 8 was old state 13 New state 10 was old state 14 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 5 New state 5 was old state 4 New state 7 was old state 9 New state 9 was old state 7 New state 10 was old state 13 Iteration 3 Dimension 80 NMult 60 NNew 20 New state 2 was old state 3 New state 3 was old state 2 New state 6 was old state 7 New state 7 was old state 6 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 140 NMult 134 NNew 6 *********************************************************************** 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 -1.8436 1.0983 -1.5500 7.0076 0.7114 2 -0.3063 -0.0583 0.4205 0.2741 0.0310 3 -0.2717 0.3465 -0.7073 0.6941 0.0786 4 -0.0594 -0.4175 0.6788 0.6386 0.0763 5 0.1826 -0.1581 0.2667 0.1295 0.0156 6 0.1430 -0.3168 0.6891 0.5956 0.0744 7 0.2473 -0.2381 0.3863 0.2671 0.0338 8 0.4250 -0.2668 0.1196 0.2662 0.0344 9 0.1629 -0.1409 -0.1628 0.0729 0.0095 10 0.1535 0.0372 -0.0963 0.0342 0.0045 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.2809 -0.1669 0.2356 0.1623 0.7104 2 0.0525 0.0100 -0.0713 0.0079 0.0312 3 0.0459 -0.0588 0.1202 0.0200 0.0786 4 0.0116 0.0752 -0.1228 0.0209 0.0776 5 -0.0330 0.0286 -0.0483 0.0042 0.0157 6 -0.0274 0.0598 -0.1302 0.0213 0.0757 7 -0.0468 0.0449 -0.0733 0.0096 0.0337 8 -0.0823 0.0523 -0.0231 0.0100 0.0345 9 -0.0316 0.0276 0.0318 0.0028 0.0095 10 -0.0299 -0.0069 0.0184 0.0013 0.0044 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 5.5779 4.5655 -3.3362 2 -1.2364 0.2142 -0.8322 3 2.4746 1.0744 -0.4651 4 -2.9627 -0.7751 -0.4422 5 -1.0434 -0.6053 0.3883 6 -2.3961 0.0412 0.6367 7 -1.6325 -1.1046 0.4980 8 -1.4132 -1.6169 0.7339 9 0.0891 -0.6786 0.4273 10 0.2761 -0.1587 0.5221 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0766 -4.1235 7.7096 3.1648 5.0531 0.1129 2 -0.1961 0.4327 -1.5553 0.7504 0.8157 -1.0242 3 0.2041 -1.5950 3.2834 0.3908 0.9342 0.7693 4 -0.7465 2.2577 -1.6813 0.5377 0.0940 -1.1862 5 -0.0984 0.7285 -1.4437 -0.3213 -0.6441 -0.1606 6 -0.0017 2.1444 -1.5698 -0.6477 -0.0783 -2.1651 7 -0.2308 1.0448 -2.5402 -0.2612 -1.1078 0.0219 8 -0.3519 1.2678 -0.4677 -0.8996 -1.4569 0.5477 9 -0.0633 0.8567 0.7351 -0.2938 -0.3887 0.8734 10 -0.1719 -0.1845 0.7684 -0.4745 -0.2134 0.0464 <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 95.2241 154.7521 -163.8546 28.7072 89.67 2 -0.4100 -12.3047 -1.7010 -4.8052 91.48 3 -35.7426 96.0615 -82.6539 -7.4450 90.79 4 -152.1512 142.6185 -141.6491 -50.3940 94.92 5 -4.1677 10.6657 -12.9311 -2.1444 91.14 6 16.1815 -80.0901 7.7402 -18.7228 92.36 7 -32.0650 36.8038 -40.9758 -12.0790 92.80 8 -8.2781 60.9962 1.0325 17.9168 86.29 9 -6.8393 -13.6243 -8.5507 -9.6714 100.82 10 0.9030 15.6871 -7.7751 2.9384 83.58 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 7272.1705 -3546.0339 -3656.6906 23.1487 2 -267.7981 8.8378 247.4875 -3.8243 3 475.4394 -263.2618 -232.6197 -6.8140 4 -124.3797 -228.8343 212.2403 -46.9912 5 134.7413 -67.6835 -73.2379 -2.0600 6 242.2299 9.2279 -310.2754 -19.6059 7 285.4748 -185.9782 -136.0382 -12.1805 8 424.7901 -305.0976 -62.0502 19.2141 9 -10.2644 -67.6036 49.1919 -9.5587 10 -29.9825 4.1699 35.5548 3.2474 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.5178 -0.1833 -0.3652 1.0663 0.7109 2 -0.0161 -0.0006 -0.0300 0.0466 0.0311 3 -0.0125 -0.0204 -0.0850 0.1179 0.0786 4 -0.0007 -0.0314 -0.0833 0.1154 0.0769 5 -0.0060 -0.0045 -0.0129 0.0234 0.0156 6 -0.0039 -0.0189 -0.0897 0.1126 0.0751 7 -0.0116 -0.0107 -0.0283 0.0506 0.0337 8 -0.0350 -0.0140 -0.0028 0.0517 0.0345 9 -0.0052 -0.0039 -0.0052 0.0142 0.0095 10 -0.0046 -0.0003 -0.0018 0.0066 0.0044 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.1435 eV 299.23 nm f=0.7114 =0.000 113 -> 114 0.69907 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-DFT) = -1794.50667834 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 4.6121 eV 268.82 nm f=0.0310 =0.000 109 -> 114 0.35894 112 -> 114 0.28273 113 -> 115 0.46229 113 -> 116 0.15469 113 -> 117 -0.17868 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 4.6205 eV 268.33 nm f=0.0786 =0.000 109 -> 114 -0.15936 112 -> 114 0.63561 113 -> 115 -0.22370 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 4.8763 eV 254.26 nm f=0.0763 =0.000 109 -> 114 -0.37264 113 -> 115 0.45064 113 -> 116 -0.12606 113 -> 117 0.31634 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 4.9169 eV 252.16 nm f=0.0156 =0.000 111 -> 114 0.69580 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.0981 eV 243.20 nm f=0.0744 =0.000 110 -> 114 0.10666 110 -> 118 0.22804 112 -> 115 -0.37911 112 -> 116 0.43926 113 -> 116 -0.21947 113 -> 117 -0.11585 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.1631 eV 240.14 nm f=0.0338 =0.000 106 -> 114 -0.20067 110 -> 114 0.63936 112 -> 116 -0.11558 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.2748 eV 235.05 nm f=0.0344 =0.000 103 -> 114 0.11482 104 -> 114 0.10163 106 -> 114 0.47355 106 -> 115 0.12799 107 -> 114 0.30650 109 -> 114 -0.17360 110 -> 114 0.19188 113 -> 117 -0.17498 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 5.2945 eV 234.18 nm f=0.0095 =0.000 109 -> 114 -0.10244 112 -> 115 -0.42604 113 -> 116 0.51787 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 5.3510 eV 231.70 nm f=0.0045 =0.000 107 -> 114 -0.12771 110 -> 115 -0.10485 110 -> 118 0.12741 111 -> 115 -0.15363 112 -> 115 0.30204 112 -> 116 0.35459 112 -> 117 0.16539 113 -> 116 0.33589 113 -> 117 0.16715 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00017 -24.76033 -24.75259 -19.17571 -14.44893 Alpha occ. eigenvalues -- -14.38342 -14.37806 -14.36396 -14.35300 -10.30222 Alpha occ. eigenvalues -- -10.29864 -10.29405 -10.28987 -10.26897 -10.26175 Alpha occ. eigenvalues -- -10.25705 -10.25481 -10.25410 -10.24941 -10.24869 Alpha occ. eigenvalues -- -10.24443 -10.23923 -10.23811 -10.23412 -10.23356 Alpha occ. eigenvalues -- -10.22784 -10.22704 -10.22590 -10.22432 -10.22263 Alpha occ. eigenvalues -- -10.19710 -8.03330 -5.97908 -5.97544 -5.97303 Alpha occ. eigenvalues -- -1.26950 -1.26351 -1.11545 -1.06938 -1.01425 Alpha occ. eigenvalues -- -0.94283 -0.93669 -0.90894 -0.90798 -0.87418 Alpha occ. eigenvalues -- -0.85401 -0.83975 -0.82807 -0.80443 -0.79289 Alpha occ. eigenvalues -- -0.78482 -0.76668 -0.75710 -0.69957 -0.68605 Alpha occ. eigenvalues -- -0.66985 -0.66028 -0.65225 -0.65094 -0.63149 Alpha occ. eigenvalues -- -0.61854 -0.61532 -0.58672 -0.58354 -0.57077 Alpha occ. eigenvalues -- -0.56368 -0.55979 -0.54592 -0.53995 -0.52350 Alpha occ. eigenvalues -- -0.51260 -0.50649 -0.50150 -0.49448 -0.49264 Alpha occ. eigenvalues -- -0.48313 -0.47981 -0.46917 -0.46592 -0.46397 Alpha occ. eigenvalues -- -0.45562 -0.45390 -0.45257 -0.44749 -0.44358 Alpha occ. eigenvalues -- -0.43619 -0.42762 -0.42442 -0.41984 -0.40997 Alpha occ. eigenvalues -- -0.40338 -0.39847 -0.39740 -0.38970 -0.38612 Alpha occ. eigenvalues -- -0.38165 -0.38034 -0.37395 -0.36794 -0.36163 Alpha occ. eigenvalues -- -0.35658 -0.35419 -0.32138 -0.31972 -0.31026 Alpha occ. eigenvalues -- -0.30647 -0.30533 -0.30337 -0.29143 -0.28559 Alpha occ. eigenvalues -- -0.27780 -0.26435 -0.25076 Alpha virt. eigenvalues -- -0.07944 -0.04895 -0.03826 -0.03165 -0.02000 Alpha virt. eigenvalues -- -0.00891 -0.00743 -0.00108 0.00744 0.01079 Alpha virt. eigenvalues -- 0.01209 0.01448 0.01678 0.01743 0.02160 Alpha virt. eigenvalues -- 0.02897 0.03074 0.03184 0.03383 0.03423 Alpha virt. eigenvalues -- 0.03705 0.04179 0.04790 0.04977 0.05238 Alpha virt. eigenvalues -- 0.05747 0.05851 0.06161 0.06316 0.06851 Alpha virt. eigenvalues -- 0.06994 0.07238 0.07693 0.07949 0.08278 Alpha virt. eigenvalues -- 0.08431 0.08751 0.08869 0.09067 0.09465 Alpha virt. eigenvalues -- 0.09679 0.09933 0.10491 0.10617 0.10651 Alpha virt. eigenvalues -- 0.10899 0.11156 0.11371 0.11495 0.11763 Alpha virt. eigenvalues -- 0.11940 0.12325 0.12388 0.12734 0.12882 Alpha virt. eigenvalues -- 0.12990 0.13120 0.13240 0.13350 0.13455 Alpha virt. eigenvalues -- 0.13674 0.13891 0.14045 0.14148 0.14296 Alpha virt. eigenvalues -- 0.14599 0.14874 0.14931 0.15222 0.15533 Alpha virt. eigenvalues -- 0.15683 0.15789 0.16101 0.16171 0.16438 Alpha virt. eigenvalues -- 0.16608 0.16807 0.17088 0.17195 0.17559 Alpha virt. eigenvalues -- 0.17808 0.17992 0.18087 0.18323 0.18579 Alpha virt. eigenvalues -- 0.18883 0.19197 0.19278 0.19452 0.19600 Alpha virt. eigenvalues -- 0.19789 0.20182 0.20310 0.20887 0.21054 Alpha virt. eigenvalues -- 0.21170 0.21303 0.21597 0.21646 0.21846 Alpha virt. eigenvalues -- 0.22336 0.22364 0.22740 0.22981 0.23199 Alpha virt. eigenvalues -- 0.23523 0.23635 0.23874 0.24188 0.24389 Alpha virt. eigenvalues -- 0.24912 0.24981 0.25111 0.25251 0.25520 Alpha virt. eigenvalues -- 0.25673 0.25738 0.25912 0.26055 0.26691 Alpha virt. eigenvalues -- 0.26781 0.26892 0.27075 0.27183 0.27270 Alpha virt. eigenvalues -- 0.27553 0.27721 0.27965 0.28031 0.28420 Alpha virt. eigenvalues -- 0.28521 0.28577 0.28731 0.29036 0.29404 Alpha virt. eigenvalues -- 0.29610 0.29828 0.29882 0.30201 0.30279 Alpha virt. eigenvalues -- 0.30741 0.30920 0.31001 0.31451 0.31692 Alpha virt. eigenvalues -- 0.31859 0.32130 0.32367 0.32758 0.32977 Alpha virt. eigenvalues -- 0.33398 0.33885 0.34044 0.34161 0.34250 Alpha virt. eigenvalues -- 0.34647 0.34938 0.35130 0.35547 0.35704 Alpha virt. eigenvalues -- 0.36161 0.36246 0.36616 0.36945 0.37419 Alpha virt. eigenvalues -- 0.37662 0.38165 0.38409 0.38642 0.38923 Alpha virt. eigenvalues -- 0.39130 0.39276 0.39883 0.40267 0.40598 Alpha virt. eigenvalues -- 0.40859 0.41181 0.41589 0.41769 0.42033 Alpha virt. eigenvalues -- 0.42197 0.42222 0.42601 0.42889 0.43333 Alpha virt. eigenvalues -- 0.43916 0.44142 0.44446 0.44853 0.45169 Alpha virt. eigenvalues -- 0.45509 0.45692 0.45862 0.46335 0.46666 Alpha virt. eigenvalues -- 0.46930 0.47471 0.47573 0.47699 0.48176 Alpha virt. eigenvalues -- 0.48497 0.48657 0.49103 0.49614 0.49944 Alpha virt. eigenvalues -- 0.50111 0.50297 0.50461 0.51276 0.51477 Alpha virt. eigenvalues -- 0.51794 0.52088 0.52283 0.52762 0.52977 Alpha virt. eigenvalues -- 0.53562 0.53864 0.54038 0.54746 0.55114 Alpha virt. eigenvalues -- 0.55491 0.55580 0.56141 0.56391 0.56637 Alpha virt. eigenvalues -- 0.56979 0.57061 0.57960 0.58476 0.58532 Alpha virt. eigenvalues -- 0.59014 0.59493 0.59703 0.59942 0.60196 Alpha virt. eigenvalues -- 0.60578 0.60720 0.61042 0.61732 0.62012 Alpha virt. eigenvalues -- 0.62243 0.62582 0.62678 0.63445 0.63784 Alpha virt. eigenvalues -- 0.64015 0.64356 0.64730 0.65206 0.65273 Alpha virt. eigenvalues -- 0.65723 0.66081 0.66157 0.66677 0.66791 Alpha virt. eigenvalues -- 0.67435 0.67640 0.67672 0.68096 0.68392 Alpha virt. eigenvalues -- 0.68695 0.69069 0.69324 0.69667 0.69898 Alpha virt. eigenvalues -- 0.70338 0.70931 0.71195 0.71387 0.71972 Alpha virt. eigenvalues -- 0.72465 0.72716 0.72968 0.73402 0.73815 Alpha virt. eigenvalues -- 0.74002 0.74358 0.74572 0.74712 0.74917 Alpha virt. eigenvalues -- 0.75264 0.75722 0.75972 0.76623 0.76778 Alpha virt. eigenvalues -- 0.77079 0.77195 0.77494 0.78058 0.78298 Alpha virt. eigenvalues -- 0.78479 0.78846 0.79085 0.79629 0.79888 Alpha virt. eigenvalues -- 0.80182 0.80562 0.81084 0.81562 0.81838 Alpha virt. eigenvalues -- 0.81980 0.82332 0.82590 0.82971 0.83000 Alpha virt. eigenvalues -- 0.83230 0.83822 0.83984 0.84483 0.84717 Alpha virt. eigenvalues -- 0.85390 0.85501 0.86308 0.86376 0.86920 Alpha virt. eigenvalues -- 0.87347 0.87724 0.88040 0.88575 0.88714 Alpha virt. eigenvalues -- 0.88918 0.89230 0.89557 0.89678 0.90045 Alpha virt. eigenvalues -- 0.90341 0.90372 0.90659 0.91019 0.91403 Alpha virt. eigenvalues -- 0.91527 0.92003 0.92422 0.92905 0.93403 Alpha virt. eigenvalues -- 0.93562 0.93766 0.94193 0.94945 0.95079 Alpha virt. eigenvalues -- 0.95426 0.95743 0.96010 0.96173 0.96607 Alpha virt. eigenvalues -- 0.96966 0.97579 0.97966 0.98059 0.98241 Alpha virt. eigenvalues -- 0.98855 0.99325 0.99731 1.00092 1.00381 Alpha virt. eigenvalues -- 1.00480 1.00938 1.01420 1.02050 1.02564 Alpha virt. eigenvalues -- 1.02924 1.03418 1.03757 1.04219 1.04353 Alpha virt. eigenvalues -- 1.05278 1.05617 1.05783 1.05999 1.06192 Alpha virt. eigenvalues -- 1.06779 1.07654 1.07944 1.08202 1.08625 Alpha virt. eigenvalues -- 1.09155 1.10364 1.10457 1.10609 1.11036 Alpha virt. eigenvalues -- 1.11501 1.11745 1.12175 1.12832 1.12944 Alpha virt. eigenvalues -- 1.13867 1.14649 1.15538 1.15850 1.16215 Alpha virt. eigenvalues -- 1.16990 1.17315 1.17769 1.18218 1.18784 Alpha virt. eigenvalues -- 1.18982 1.19390 1.20200 1.20680 1.21019 Alpha virt. eigenvalues -- 1.21401 1.21608 1.22560 1.23004 1.23169 Alpha virt. eigenvalues -- 1.23874 1.24622 1.25049 1.25610 1.25620 Alpha virt. eigenvalues -- 1.26581 1.27341 1.27811 1.28091 1.28680 Alpha virt. eigenvalues -- 1.29970 1.30030 1.30811 1.31150 1.31254 Alpha virt. eigenvalues -- 1.32645 1.32914 1.34048 1.34254 1.34891 Alpha virt. eigenvalues -- 1.35519 1.35631 1.35947 1.36514 1.36985 Alpha virt. eigenvalues -- 1.37446 1.39303 1.39611 1.39753 1.40174 Alpha virt. eigenvalues -- 1.40791 1.41685 1.42069 1.42524 1.42813 Alpha virt. eigenvalues -- 1.43480 1.43809 1.44178 1.44574 1.44820 Alpha virt. eigenvalues -- 1.45791 1.46035 1.47006 1.47130 1.47578 Alpha virt. eigenvalues -- 1.48141 1.48705 1.49533 1.49842 1.50401 Alpha virt. eigenvalues -- 1.51091 1.51912 1.52504 1.52711 1.52854 Alpha virt. eigenvalues -- 1.53686 1.53793 1.54895 1.56306 1.56898 Alpha virt. eigenvalues -- 1.57707 1.58166 1.58365 1.58636 1.60323 Alpha virt. eigenvalues -- 1.60742 1.61062 1.62241 1.63121 1.64339 Alpha virt. eigenvalues -- 1.65120 1.65760 1.66980 1.67525 1.67984 Alpha virt. eigenvalues -- 1.68708 1.69209 1.69843 1.71309 1.71933 Alpha virt. eigenvalues -- 1.72234 1.73108 1.73522 1.74011 1.74550 Alpha virt. eigenvalues -- 1.76085 1.77305 1.77655 1.78303 1.79404 Alpha virt. eigenvalues -- 1.79882 1.80295 1.81244 1.81820 1.82332 Alpha virt. eigenvalues -- 1.83728 1.84798 1.85134 1.86800 1.87147 Alpha virt. eigenvalues -- 1.87992 1.88316 1.89270 1.89383 1.90449 Alpha virt. eigenvalues -- 1.90768 1.91562 1.93181 1.94395 1.96032 Alpha virt. eigenvalues -- 1.96749 1.97141 1.98890 2.00126 2.00239 Alpha virt. eigenvalues -- 2.00690 2.01751 2.02375 2.02722 2.04162 Alpha virt. eigenvalues -- 2.04843 2.04977 2.06364 2.06832 2.07669 Alpha virt. eigenvalues -- 2.08893 2.09525 2.10419 2.10581 2.11052 Alpha virt. eigenvalues -- 2.11807 2.13280 2.14819 2.16034 2.17231 Alpha virt. eigenvalues -- 2.17473 2.18042 2.19355 2.19667 2.20277 Alpha virt. eigenvalues -- 2.22665 2.23592 2.25692 2.26195 2.27356 Alpha virt. eigenvalues -- 2.27942 2.29594 2.30819 2.31037 2.31998 Alpha virt. eigenvalues -- 2.33231 2.34887 2.36372 2.37183 2.37675 Alpha virt. eigenvalues -- 2.38669 2.39458 2.40410 2.42086 2.42298 Alpha virt. eigenvalues -- 2.43279 2.45667 2.45935 2.46716 2.48319 Alpha virt. eigenvalues -- 2.48826 2.50102 2.50766 2.52042 2.53397 Alpha virt. eigenvalues -- 2.54225 2.54397 2.55095 2.56132 2.56655 Alpha virt. eigenvalues -- 2.57956 2.59535 2.61184 2.61801 2.62639 Alpha virt. eigenvalues -- 2.65278 2.65533 2.67243 2.68175 2.68598 Alpha virt. eigenvalues -- 2.69686 2.70663 2.71827 2.74901 2.76126 Alpha virt. eigenvalues -- 2.77678 2.79548 2.80179 2.83847 2.84269 Alpha virt. eigenvalues -- 2.84314 2.86059 2.89336 2.89659 2.89959 Alpha virt. eigenvalues -- 2.90345 2.90605 2.91988 2.92202 2.92987 Alpha virt. eigenvalues -- 2.93957 2.94652 2.95356 2.96351 2.96875 Alpha virt. eigenvalues -- 2.97420 2.97794 2.98986 2.99354 2.99942 Alpha virt. eigenvalues -- 3.02887 3.03715 3.04799 3.04875 3.05993 Alpha virt. eigenvalues -- 3.08353 3.08753 3.10006 3.11161 3.12081 Alpha virt. eigenvalues -- 3.12377 3.13945 3.14942 3.15104 3.15851 Alpha virt. eigenvalues -- 3.16136 3.17121 3.18327 3.19413 3.19623 Alpha virt. eigenvalues -- 3.20040 3.21062 3.22710 3.23651 3.24114 Alpha virt. eigenvalues -- 3.25169 3.26895 3.27586 3.28182 3.29034 Alpha virt. eigenvalues -- 3.30343 3.30541 3.31133 3.32112 3.32561 Alpha virt. eigenvalues -- 3.34040 3.34680 3.35079 3.35665 3.36897 Alpha virt. eigenvalues -- 3.37116 3.37669 3.38153 3.39135 3.40532 Alpha virt. eigenvalues -- 3.40741 3.41411 3.41699 3.42051 3.42336 Alpha virt. eigenvalues -- 3.43448 3.43939 3.44727 3.45170 3.45599 Alpha virt. eigenvalues -- 3.46197 3.46763 3.47342 3.47908 3.48701 Alpha virt. eigenvalues -- 3.49202 3.49334 3.50035 3.50310 3.51182 Alpha virt. eigenvalues -- 3.51743 3.53293 3.53651 3.53753 3.55021 Alpha virt. eigenvalues -- 3.55484 3.56452 3.56733 3.57512 3.58475 Alpha virt. eigenvalues -- 3.58934 3.59153 3.59828 3.60440 3.61019 Alpha virt. eigenvalues -- 3.61138 3.61565 3.62220 3.62760 3.63266 Alpha virt. eigenvalues -- 3.64309 3.64360 3.65014 3.65452 3.66463 Alpha virt. eigenvalues -- 3.66505 3.67381 3.67821 3.68849 3.69268 Alpha virt. eigenvalues -- 3.69744 3.70332 3.70948 3.71243 3.71965 Alpha virt. eigenvalues -- 3.72981 3.73209 3.73485 3.73989 3.75129 Alpha virt. eigenvalues -- 3.75363 3.76700 3.77900 3.78739 3.79042 Alpha virt. eigenvalues -- 3.79256 3.79367 3.80174 3.81642 3.82446 Alpha virt. eigenvalues -- 3.82938 3.84029 3.85049 3.86026 3.86488 Alpha virt. eigenvalues -- 3.87220 3.88421 3.89060 3.89306 3.89502 Alpha virt. eigenvalues -- 3.91057 3.91321 3.92572 3.93430 3.93878 Alpha virt. eigenvalues -- 3.94696 3.96450 3.98066 3.99312 3.99819 Alpha virt. eigenvalues -- 4.02072 4.02458 4.03592 4.04132 4.05052 Alpha virt. eigenvalues -- 4.06217 4.07118 4.08113 4.08400 4.08829 Alpha virt. eigenvalues -- 4.09222 4.09937 4.10895 4.12604 4.13615 Alpha virt. eigenvalues -- 4.14286 4.14866 4.17112 4.17847 4.18431 Alpha virt. eigenvalues -- 4.19888 4.21375 4.21805 4.23681 4.25151 Alpha virt. eigenvalues -- 4.27002 4.27107 4.31781 4.33264 4.35200 Alpha virt. eigenvalues -- 4.37674 4.42048 4.43778 4.45344 4.52322 Alpha virt. eigenvalues -- 4.53028 4.53929 4.56001 4.58130 4.60841 Alpha virt. eigenvalues -- 4.66973 4.69498 4.70606 4.77509 4.80841 Alpha virt. eigenvalues -- 4.82390 4.83118 4.83345 4.86205 4.88032 Alpha virt. eigenvalues -- 4.91209 4.97703 5.00655 5.03564 5.04858 Alpha virt. eigenvalues -- 5.07282 5.09022 5.10199 5.11786 5.12636 Alpha virt. eigenvalues -- 5.12745 5.15211 5.16698 5.19640 5.19805 Alpha virt. eigenvalues -- 5.23015 5.24623 5.28480 5.29815 5.30628 Alpha virt. eigenvalues -- 5.34818 5.38134 5.40196 5.43090 5.48802 Alpha virt. eigenvalues -- 5.54674 5.56739 5.63093 5.65425 5.73558 Alpha virt. eigenvalues -- 5.76183 5.81907 5.96785 6.00300 6.39439 Alpha virt. eigenvalues -- 6.47112 6.54137 6.65848 6.81069 6.87659 Alpha virt. eigenvalues -- 7.02128 7.15854 7.19671 7.31383 7.55076 Alpha virt. eigenvalues -- 8.20291 8.27802 8.28728 8.29274 8.32043 Alpha virt. eigenvalues -- 8.32163 8.37258 8.37631 8.39394 8.40026 Alpha virt. eigenvalues -- 8.42602 8.43494 8.44354 8.45324 8.45957 Alpha virt. eigenvalues -- 8.48690 8.51112 8.51394 8.52386 8.53307 Alpha virt. eigenvalues -- 8.54140 8.54791 8.55789 8.57200 8.57701 Alpha virt. eigenvalues -- 8.59055 8.60329 8.61363 8.62384 8.64550 Alpha virt. eigenvalues -- 8.68172 8.68995 8.69444 8.71494 8.72187 Alpha virt. eigenvalues -- 8.73243 8.73367 8.76892 8.78047 8.78672 Alpha virt. eigenvalues -- 8.79290 8.80822 8.81970 8.84129 8.86264 Alpha virt. eigenvalues -- 8.87076 8.89095 8.90297 8.92829 8.93514 Alpha virt. eigenvalues -- 8.97526 9.00430 9.10057 9.17147 9.21345 Alpha virt. eigenvalues -- 9.23944 9.27406 9.30472 9.52855 9.60714 Alpha virt. eigenvalues -- 9.78074 9.82836 17.40965 17.80100 17.91810 Alpha virt. eigenvalues -- 23.78317 23.82031 23.94636 23.99451 24.06362 Alpha virt. eigenvalues -- 24.08186 24.09768 24.10849 24.11516 24.13560 Alpha virt. eigenvalues -- 24.14500 24.15420 24.16342 24.18724 24.21884 Alpha virt. eigenvalues -- 24.23874 24.26019 24.26874 24.27783 24.32315 Alpha virt. eigenvalues -- 24.32937 24.36909 35.70092 35.71623 35.81780 Alpha virt. eigenvalues -- 35.83695 35.95249 50.28260 66.97399 67.01488 Alpha virt. eigenvalues -- 189.55179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 19.326335 -0.007398 0.000009 0.015079 -0.017758 -0.005626 2 F -0.007398 9.254936 0.000188 -0.003991 -0.001541 -0.002116 3 F 0.000009 0.000188 9.329181 0.002997 0.000844 0.000147 4 O 0.015079 -0.003991 0.002997 8.566299 0.060604 -0.033610 5 N -0.017758 -0.001541 0.000844 0.060604 6.862977 -0.364149 6 N -0.005626 -0.002116 0.000147 -0.033610 -0.364149 7.622417 7 N 0.000175 -0.000286 0.001329 -0.005260 0.066677 -0.020736 8 N -0.236252 0.000203 -0.000030 0.046430 -0.010510 0.002921 9 N 0.000056 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C 0.006876 -0.002332 0.001509 0.019909 0.026252 0.247233 11 C -0.011287 -0.009774 -0.016589 -0.030649 0.217063 -0.177150 12 C 0.250044 -0.062737 -0.000532 -0.002690 -0.476755 -0.182737 13 C 0.131969 -0.103565 -0.041461 0.014881 -0.191537 0.041197 14 C 0.269726 -0.030159 0.003618 -0.065107 -0.008825 -0.058130 15 C -0.170986 -0.028991 -0.003289 0.111053 -0.010453 -0.002648 16 C -1.876068 0.027788 0.000155 0.051495 0.002012 -0.006595 17 C -3.660466 -0.002221 -0.000004 -0.066031 -0.000015 0.025381 18 C 3.098461 0.005744 0.000015 -0.032526 0.012936 -0.021275 19 C -0.017705 -0.000000 -0.000000 -0.000468 -0.000262 0.000288 20 C 0.320452 -0.000036 -0.000002 0.006069 0.002315 -0.002151 21 C -0.256938 -0.000024 0.000000 0.000102 -0.000279 0.002057 22 C -0.039723 -0.000003 -0.000000 0.002989 -0.000476 0.000305 23 C -0.042584 -0.000002 0.000000 0.000952 -0.000868 0.000639 24 C -0.066163 -0.000004 0.000002 -0.003983 0.001005 -0.000663 25 C 0.358652 0.000078 -0.000003 0.035445 0.000193 -0.009835 26 C -0.047044 0.046965 -0.068034 -0.098639 0.010272 0.162806 27 C 0.054560 0.016624 -0.023995 -0.036978 0.225937 0.071994 28 C 0.022886 -0.004325 0.290581 0.082430 0.095067 -0.010222 29 C -0.006601 0.082939 -0.182519 0.030321 0.033488 0.016253 30 C -0.024431 -0.009327 0.034476 -0.016420 0.039236 -0.013677 31 C -0.110008 0.146130 0.018577 -0.065439 0.103069 0.004554 32 H 0.000501 -0.000051 -0.000047 0.001313 0.019415 -0.048647 33 H -0.000268 0.003775 -0.002075 -0.001870 -0.072981 0.008074 34 H -0.002194 -0.002097 0.000541 -0.017185 -0.098309 0.140073 35 H -0.167083 0.016501 0.000173 -0.011978 -0.000858 -0.008752 36 H -0.197419 -0.000041 -0.000000 0.000003 -0.000948 0.000603 37 H 0.013215 0.000003 0.000000 -0.000321 0.000348 -0.000151 38 H 0.000636 -0.000000 0.000000 0.000042 0.000003 0.000006 39 H 0.000065 0.000000 -0.000000 -0.000385 -0.000131 0.000460 40 H 0.003580 0.000057 -0.000012 0.003197 0.004945 -0.009830 41 H -0.000068 -0.001339 -0.024797 -0.004838 0.014349 -0.016830 42 H 0.000033 -0.001491 -0.015358 -0.000557 -0.000050 -0.000176 43 H 0.001050 -0.025771 -0.001571 0.000177 -0.001584 0.000278 44 H -0.003858 0.001973 -0.000099 0.005992 0.022881 -0.019504 45 H -0.106018 -0.002346 0.000036 -0.001366 -0.072309 0.041699 46 H -0.004238 -0.001799 0.000614 -0.014059 -0.003250 0.002436 47 H -0.011988 0.000482 -0.000189 0.000007 -0.000655 0.000524 48 H -0.001347 0.003854 -0.001152 0.005819 0.002023 -0.002214 7 8 9 10 11 12 1 S 0.000175 -0.236252 0.000056 0.006876 -0.011287 0.250044 2 F -0.000286 0.000203 0.000000 -0.002332 -0.009774 -0.062737 3 F 0.001329 -0.000030 0.000000 0.001509 -0.016589 -0.000532 4 O -0.005260 0.046430 0.000000 0.019909 -0.030649 -0.002690 5 N 0.066677 -0.010510 0.000000 0.026252 0.217063 -0.476755 6 N -0.020736 0.002921 -0.000000 0.247233 -0.177150 -0.182737 7 N 7.030534 -0.000567 0.000000 0.279201 0.047907 0.074944 8 N -0.000567 7.148726 0.000035 0.001841 0.006475 0.206610 9 N 0.000000 0.000035 7.043972 0.000000 -0.000000 -0.000003 10 C 0.279201 0.001841 0.000000 5.092162 -0.333929 -0.052688 11 C 0.047907 0.006475 -0.000000 -0.333929 6.645854 -1.373650 12 C 0.074944 0.206610 -0.000003 -0.052688 -1.373650 14.718916 13 C 0.005365 -0.022733 -0.000008 -0.055812 0.426808 -2.972976 14 C 0.008471 -0.301337 0.000027 -0.034239 -0.055392 1.021280 15 C 0.000534 0.150640 -0.000000 0.000934 -0.014229 -0.184682 16 C 0.004120 0.429787 -0.000171 -0.020661 0.024487 0.237087 17 C -0.000472 0.119579 -0.000187 -0.005371 0.005672 -0.103509 18 C 0.000970 -0.318052 -0.004243 0.001815 -0.014095 -0.131352 19 C -0.000003 -0.001578 -0.351975 -0.000233 0.000079 0.001205 20 C 0.000113 -0.230884 0.032493 -0.000734 0.000339 0.002333 21 C -0.000076 -0.102989 0.002084 -0.000730 0.000088 -0.007391 22 C -0.000016 -0.030513 -0.053475 -0.000147 0.000278 0.005239 23 C 0.000005 0.019419 0.688120 -0.000140 -0.000171 0.007050 24 C -0.000011 0.048550 -0.033707 -0.000930 0.001590 -0.004172 25 C -0.000094 0.122887 0.004520 0.003783 -0.000301 0.044168 26 C -0.011993 0.040410 -0.000003 0.032360 0.317368 -2.320566 27 C -0.002904 -0.039358 0.000001 0.054758 -0.038660 -1.602709 28 C 0.020485 -0.004940 0.000000 0.031561 -0.209797 0.289609 29 C -0.011754 0.000873 -0.000000 -0.000578 0.078887 -0.296486 30 C 0.006827 -0.009676 0.000000 0.002941 -0.054288 -0.540572 31 C -0.002210 -0.003534 -0.000000 0.003127 -0.023538 -0.855772 32 H -0.023464 0.000213 0.000000 0.413194 -0.035172 0.060188 33 H -0.011468 0.000251 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-0.106018 -0.004238 -0.011988 -0.001347 2 F -0.025771 0.001973 -0.002346 -0.001799 0.000482 0.003854 3 F -0.001571 -0.000099 0.000036 0.000614 -0.000189 -0.001152 4 O 0.000177 0.005992 -0.001366 -0.014059 0.000007 0.005819 5 N -0.001584 0.022881 -0.072309 -0.003250 -0.000655 0.002023 6 N 0.000278 -0.019504 0.041699 0.002436 0.000524 -0.002214 7 N 0.000167 -0.008280 0.006458 0.000068 0.000049 0.000158 8 N -0.000190 0.019648 -0.045710 -0.018051 0.012171 0.008600 9 N -0.000000 -0.000000 -0.000006 0.000001 0.000000 -0.000000 10 C -0.000115 0.003519 -0.033244 -0.001572 0.000250 0.001183 11 C 0.000153 0.055872 0.020472 0.005708 -0.001061 -0.010274 12 C 0.003340 0.461092 0.140952 -0.033694 -0.030762 0.026437 13 C 0.004158 -0.191192 -0.034554 -0.015952 -0.021937 0.000378 14 C -0.002693 0.035326 0.076845 0.005759 -0.103792 -0.149041 15 C 0.003631 0.007617 -0.079060 0.315974 0.552238 0.509441 16 C -0.002852 -0.002087 0.228966 0.040224 0.011092 -0.095472 17 C -0.000050 -0.003067 0.071038 -0.006534 0.019702 -0.008437 18 C -0.000511 -0.000065 -0.087295 -0.017814 -0.045314 0.002976 19 C 0.000000 0.000090 0.001689 0.000064 -0.000014 -0.000004 20 C -0.000023 -0.001429 0.006013 -0.002393 -0.004147 0.003162 21 C -0.000015 -0.000471 0.003361 0.002531 -0.002207 0.000171 22 C -0.000001 -0.000053 -0.001320 0.000798 -0.000272 0.000076 23 C 0.000001 0.000025 0.005281 0.001218 -0.000200 -0.000145 24 C 0.000007 0.000652 0.005490 -0.000196 0.002207 -0.001687 25 C 0.000026 0.000437 -0.017329 0.007375 0.002088 -0.002725 26 C -0.006137 -0.019425 -0.067965 0.059634 0.019554 -0.009559 27 C 0.012909 -0.022495 0.021226 0.014316 -0.002836 0.034320 28 C -0.008038 -0.008825 0.004883 -0.010863 -0.008402 -0.005594 29 C -0.100667 0.008823 -0.000511 -0.003652 0.003196 0.013971 30 C 0.402093 0.034720 -0.012714 0.002058 0.004637 0.023247 31 C -0.028965 0.020339 -0.031410 -0.002961 0.017467 0.062598 32 H -0.000050 0.002196 -0.006126 -0.000136 0.000012 0.000039 33 H -0.000504 -0.023057 0.019222 0.000238 -0.000310 -0.000656 34 H 0.000150 -0.010218 0.040530 0.014350 0.000483 -0.006094 35 H -0.006129 -0.028704 0.032366 0.008010 -0.034522 -0.017401 36 H -0.000003 -0.000799 -0.001650 -0.000619 0.001298 -0.000389 37 H 0.000000 0.000231 0.000643 0.000412 -0.000366 0.000005 38 H 0.000000 -0.000009 -0.000194 -0.000046 0.000032 0.000000 39 H -0.000000 -0.000005 0.000026 0.000316 -0.000042 -0.000026 40 H 0.000003 0.001047 -0.005863 -0.009288 0.002180 0.001383 41 H 0.001226 0.001003 -0.006704 -0.001639 -0.000164 -0.001110 42 H -0.000271 0.000001 -0.000329 -0.000087 0.000075 -0.000792 43 H 0.687202 -0.002785 0.000644 0.000287 0.000232 -0.001686 44 H -0.002785 0.753836 -0.119635 -0.003722 0.001563 0.003712 45 H 0.000644 -0.119635 0.861061 0.009138 -0.004495 -0.006497 46 H 0.000287 -0.003722 0.009138 0.679549 -0.026469 -0.053363 47 H 0.000232 0.001563 -0.004495 -0.026469 0.619363 -0.007543 48 H -0.001686 0.003712 -0.006497 -0.053363 -0.007543 0.652627 Mulliken charges: 1 1 S -0.782842 2 F -0.304471 3 F -0.303235 4 O -0.549253 5 N 0.510593 6 N -0.374918 7 N -0.457169 8 N -0.019463 9 N -0.317885 10 C 0.359024 11 C 0.202616 12 C -0.507498 13 C -0.045366 14 C -0.091741 15 C -0.433246 16 C 1.205341 17 C 0.684868 18 C -0.324040 19 C -0.835641 20 C 0.797650 21 C -0.196927 22 C -0.350223 23 C 1.220484 24 C -0.511200 25 C 0.024079 26 C 0.522696 27 C -0.319170 28 C -0.081857 29 C 0.172818 30 C -0.335326 31 C 0.215868 32 H -0.010693 33 H 0.017774 34 H 0.571459 35 H 0.084953 36 H 0.014211 37 H 0.012718 38 H 0.051698 39 H 0.065499 40 H -0.038244 41 H 0.012504 42 H 0.071740 43 H 0.072877 44 H 0.027190 45 H 0.146615 46 H 0.061320 47 H 0.036787 48 H 0.027025 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.782842 2 F -0.304471 3 F -0.303235 4 O 0.022206 5 N 0.510593 6 N -0.374918 7 N -0.457169 8 N -0.019463 9 N -0.317885 10 C 0.348331 11 C 0.220390 12 C -0.333693 13 C -0.045366 14 C -0.006789 15 C -0.308115 16 C 1.205341 17 C 0.699080 18 C -0.324040 19 C -0.835641 20 C 0.797650 21 C -0.184209 22 C -0.298524 23 C 1.220484 24 C -0.445701 25 C -0.014165 26 C 0.522696 27 C -0.306666 28 C -0.081857 29 C 0.244558 30 C -0.262449 31 C 0.215868 Electronic spatial extent (au): = 99749.1549 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.9815 Y= 0.8748 Z= -3.0151 Tot= 12.3860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -204.0156 YY= -193.7581 ZZ= -233.8232 XY= -97.7303 XZ= -90.0108 YZ= -3.8342 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5167 YY= 16.7742 ZZ= -23.2909 XY= -97.7303 XZ= -90.0108 YZ= -3.8342 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -315.7975 YYY= -5087.1458 ZZZ= -3923.8609 XYY= -1006.6955 XXY= -1699.0767 XXZ= -1228.6971 XZZ= -1001.7433 YZZ= -1547.1911 YYZ= -1174.0848 XYZ= -563.6365 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4243.6006 YYYY= -93448.6586 ZZZZ= -58981.8329 XXXY= -2294.7906 XXXZ= -2911.4168 YYYX= -11686.3368 YYYZ= -26946.7331 ZZZX= -12412.6312 ZZZY= -23931.7465 XXYY= -16312.1102 XXZZ= -11050.2988 YYZZ= -21480.6941 XXYZ= -8523.6761 YYXZ= -4969.8010 ZZXY= -5452.3154 N-N= 3.134905191443D+03 E-N=-1.047678680695D+04 KE= 1.788442179261D+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-octanol)\\gaussian input\\0,1\S,0,-2.9958 48,7.981723,6.703363\F,0,-2.019128,10.795476,2.824705\F,0,2.458116,9.4 83335,0.049529\O,0,1.048858,8.394393,4.501523\N,0,1.084605,11.154927,5 .098723\N,0,2.103595,10.869116,5.935402\N,0,2.71164,12.476448,4.463114 \N,0,-0.528919,7.361613,6.47542\N,0,3.815435,4.270361,11.915542\C,0,3. 051745,11.688495,5.515758\C,0,1.465371,12.105478,4.226612\C,0,-0.14499 4,10.402892,5.14285\C,0,-0.085087,9.16721,4.201969\C,0,-1.387788,8.320 198,4.370312\C,0,-1.37531,7.097881,3.445198\C,0,-1.519083,7.872599,5.7 97874\C,0,-2.201534,7.295842,8.059982\C,0,-0.88785,7.036259,7.763463\C ,0,3.01712,4.742023,11.213142\C,0,0.112479,6.452949,8.663844\C,0,-0.08 9545,6.420109,10.051926\C,0,0.85774,5.856873,10.892159\C,0,2.035655,5. 320762,10.350527\C,0,2.253382,5.35575,8.965933\C,0,1.296602,5.91826,8. 134721\C,0,0.059699,9.645613,2.766267\C,0,1.200301,9.326772,2.029632\C ,0,1.345778,9.805295,0.735368\C,0,0.387848,10.604202,0.126935\C,0,-0.7 55476,10.928778,0.851346\C,0,-0.898597,10.448953,2.144233\H,0,4.022038 ,11.722462,5.992461\H,0,0.810982,12.49165,3.458175\H,0,0.855568,7.9468 8,5.349864\H,0,-2.243422,8.954068,4.123285\H,0,-2.739599,7.103065,8.97 7559\H,0,-0.985831,6.854466,10.48351\H,0,0.697936,5.83673,11.96526\H,0 ,3.166171,4.940314,8.551261\H,0,1.456524,5.940777,7.062115\H,0,1.97060 2,8.710543,2.476552\H,0,0.536257,10.961499,-0.88637\H,0,-1.537081,11.5 4996,0.426747\H,0,-0.973302,11.057943,4.870496\H,0,-0.280345,10.07708, 6.175392\H,0,-0.49581,6.48283,3.648751\H,0,-2.271327,6.491204,3.599225 \H,0,-1.345524,7.410958,2.398306\\Version=ES64L-G16RevA.03\HF=-1794.65 89487\RMSD=5.479e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 1 days 6 hours 13 minutes 58.7 seconds. Elapsed time: 0 days 7 hours 34 minutes 10.4 seconds. File lengths (MBytes): RWF= 5058 Int= 0 D2E= 0 Chk= 387 Scr= 1 Normal termination of Gaussian 16 at Mon Feb 26 20:18:32 2024.