Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_methanol_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_methanol_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-3884.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 3886. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_methanol_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=me thanol) ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=1512,11=9,16=1,25=1,30=1,70=2101,72=3,74=-58/1,2,8,3; 4//1; 5/5=2,38=5,53=3/2; 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; ------------------------------------------------------------------- Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_methanol_UV ------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7631 -1.70151 2.59617 F -3.54969 -0.99941 1.76664 F -6.9919 -0.95678 -1.39883 O -0.81484 0.23635 -1.26576 N -2.11902 2.0191 0.70063 N 1.55573 -1.05276 0.24988 N -1.84882 2.72573 -0.42166 N -3.65859 3.57214 0.62355 N 8.633 0.99061 -1.67038 C -1.51412 -0.22242 -0.13467 C -0.87874 -1.58094 0.28874 C -1.36702 0.81748 1.00391 C -2.99876 -0.43302 -0.46769 C -0.81893 -2.5619 -0.88668 C 0.48945 -1.40852 0.89778 C -3.94305 -0.80587 0.48742 C -3.47092 -0.24768 -1.76704 C 2.65896 -0.98435 1.07487 C -5.28616 -0.98815 0.20829 C -4.81009 -0.41996 -2.10025 C -3.20359 2.52975 1.30052 C 2.41751 -1.30052 2.38325 C -5.69543 -0.78729 -1.10055 C 3.954 -0.574 0.49849 C -2.79915 3.64456 -0.42198 C 5.1522 -0.72659 1.20736 C 3.99038 -0.01696 -0.78571 C 6.35761 -0.32382 0.6556 C 5.1904 0.38731 -1.34903 C 6.37963 0.23627 -0.62719 C 7.62581 0.65317 -1.20425 H -1.53027 -1.99773 1.06157 H -0.31285 1.08153 1.10728 H -1.73496 0.42936 1.95254 H -0.16024 -2.17887 -1.66687 H -1.81506 -2.71464 -1.30868 H -0.43641 -3.52714 -0.54684 H -1.0126 1.18318 -1.3662 H -2.75808 0.03297 -2.53251 H -5.98307 -1.27444 0.98548 H -5.164 -0.27365 -3.1134 H -3.61291 2.12063 2.21276 H 3.10242 -1.30735 3.21812 H -2.86681 4.39054 -1.20058 H 5.15274 -1.17429 2.19488 H 3.06407 0.09716 -1.336 H 7.28063 -0.44675 1.21047 H 5.21004 0.82027 -2.34269 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763100 -1.701512 2.596170 2 9 0 -3.549690 -0.999414 1.766644 3 9 0 -6.991895 -0.956783 -1.398831 4 8 0 -0.814837 0.236350 -1.265762 5 7 0 -2.119018 2.019102 0.700626 6 7 0 1.555726 -1.052755 0.249884 7 7 0 -1.848821 2.725728 -0.421660 8 7 0 -3.658589 3.572138 0.623545 9 7 0 8.633000 0.990607 -1.670381 10 6 0 -1.514117 -0.222423 -0.134665 11 6 0 -0.878742 -1.580940 0.288741 12 6 0 -1.367022 0.817480 1.003910 13 6 0 -2.998758 -0.433020 -0.467686 14 6 0 -0.818931 -2.561895 -0.886676 15 6 0 0.489454 -1.408520 0.897783 16 6 0 -3.943049 -0.805872 0.487415 17 6 0 -3.470915 -0.247676 -1.767037 18 6 0 2.658961 -0.984347 1.074872 19 6 0 -5.286157 -0.988152 0.208286 20 6 0 -4.810086 -0.419959 -2.100245 21 6 0 -3.203587 2.529750 1.300521 22 6 0 2.417505 -1.300516 2.383250 23 6 0 -5.695429 -0.787292 -1.100554 24 6 0 3.953997 -0.573998 0.498485 25 6 0 -2.799149 3.644563 -0.421978 26 6 0 5.152198 -0.726590 1.207361 27 6 0 3.990383 -0.016962 -0.785711 28 6 0 6.357605 -0.323816 0.655603 29 6 0 5.190398 0.387314 -1.349030 30 6 0 6.379630 0.236265 -0.627187 31 6 0 7.625812 0.653167 -1.204245 32 1 0 -1.530273 -1.997726 1.061567 33 1 0 -0.312847 1.081528 1.107281 34 1 0 -1.734960 0.429359 1.952539 35 1 0 -0.160244 -2.178867 -1.666868 36 1 0 -1.815062 -2.714636 -1.308682 37 1 0 -0.436413 -3.527136 -0.546837 38 1 0 -1.012599 1.183182 -1.366203 39 1 0 -2.758082 0.032970 -2.532508 40 1 0 -5.983071 -1.274439 0.985477 41 1 0 -5.164003 -0.273646 -3.113395 42 1 0 -3.612906 2.120628 2.212760 43 1 0 3.102415 -1.307349 3.218117 44 1 0 -2.866814 4.390539 -1.200582 45 1 0 5.152736 -1.174291 2.194878 46 1 0 3.064075 0.097158 -1.336002 47 1 0 7.280634 -0.446751 1.210472 48 1 0 5.210035 0.820270 -2.342691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447608 0.000000 3 F 8.755261 4.676625 0.000000 4 O 4.599969 4.266383 6.292640 0.000000 5 N 5.073722 3.506374 6.083465 2.957326 0.000000 6 N 2.560117 5.326226 8.705705 3.094922 4.810740 7 N 5.960695 4.643093 6.400544 2.824648 1.353459 8 N 7.159188 4.713557 5.975957 4.773247 2.188182 9 N 9.348063 12.813714 15.748124 9.486530 11.058271 10 C 3.851088 2.891755 5.669520 1.406714 2.467398 11 C 2.834504 3.107464 6.372449 2.392301 3.829913 12 C 3.663063 2.940562 6.368702 2.407079 1.449612 13 C 5.014764 2.369928 4.133582 2.419606 2.855135 14 C 3.920880 4.115641 6.398763 2.823809 5.019491 15 C 1.745063 4.151743 7.838947 3.014581 4.311797 16 C 5.234201 1.352264 3.588337 3.734376 3.369425 17 C 6.251248 3.613615 3.610500 2.745962 3.613208 18 C 2.534356 6.247089 9.962880 4.363020 5.655957 19 C 6.542506 2.333222 2.343790 4.864661 4.395082 20 C 7.399939 4.108187 2.353817 4.133899 4.586474 21 C 5.942802 3.576598 5.813234 4.189465 1.340494 22 C 1.715572 6.006520 10.146876 5.111290 5.867804 23 C 7.497611 3.587480 1.341089 4.989521 4.889868 24 C 3.981632 7.621976 11.115704 5.148884 6.606553 25 C 7.097841 5.188439 6.301250 4.033036 2.089244 26 C 4.705682 8.724109 12.422730 6.530628 7.788850 27 C 4.968922 8.020750 11.039457 4.835779 6.609049 28 C 6.079666 9.992264 13.521483 7.446432 8.794568 29 C 6.287191 9.381875 12.256318 6.007709 7.764753 30 C 6.759469 10.288281 13.446802 7.222751 8.784567 31 C 8.190512 11.681141 14.707385 8.451158 10.022775 32 H 2.775303 2.360467 6.080003 3.304452 4.075758 33 H 3.334631 3.904130 7.419231 2.568590 2.075251 34 H 3.345919 2.317152 6.386583 3.352811 2.059628 35 H 4.387929 4.966735 6.945271 2.534295 5.202381 36 H 4.787610 3.925373 5.467886 3.116185 5.151503 37 H 3.827562 4.629694 7.092739 3.850180 5.928582 38 H 5.212961 4.584243 6.350787 0.972465 2.488917 39 H 6.458366 4.491678 4.493329 2.328564 3.847893 40 H 6.948924 2.570448 2.608363 5.836198 5.085220 41 H 8.352753 5.191101 2.597613 4.752798 5.392159 42 H 5.822816 3.152408 5.825085 4.845597 2.128041 43 H 2.452463 6.815578 11.105593 6.150857 6.683293 44 H 8.043922 6.190504 6.756438 4.633805 3.130097 45 H 4.439358 8.714711 12.667048 7.041155 8.081396 46 H 4.898130 7.387203 10.111245 3.882044 5.891195 47 H 6.780327 10.858669 14.518047 8.493233 9.731076 48 H 7.108232 9.845337 12.366725 6.148156 8.025833 6 7 8 9 10 6 N 0.000000 7 N 5.130190 0.000000 8 N 6.979852 2.254800 0.000000 9 N 7.612526 10.697594 12.767520 0.000000 10 C 3.203321 2.980937 4.424063 10.334111 0.000000 11 C 2.491410 4.471366 5.864628 10.046106 1.558378 12 C 3.550886 2.430183 3.603345 10.352886 1.548996 13 C 4.652129 3.361869 4.203267 11.780110 1.536038 14 C 3.034513 5.407020 6.926095 10.127856 2.553808 15 C 1.297412 4.929550 6.487559 8.869533 2.546973 16 C 5.509437 4.205283 4.389353 12.885668 2.574317 17 C 5.475696 3.644497 4.510109 12.167475 2.548398 18 C 1.379280 6.026970 7.802352 6.864838 4.411132 19 C 6.842314 5.099511 4.859801 14.184069 3.864226 20 C 6.815211 4.634877 4.968080 13.523721 3.842647 21 C 6.048904 2.199933 1.323592 12.300407 3.533911 22 C 2.314152 6.502284 7.984876 7.766180 4.791642 23 C 7.380610 5.253437 5.111347 14.449550 4.328440 24 C 2.458193 6.738513 8.669345 5.389345 5.515864 25 C 6.440585 1.321885 1.355360 11.802374 4.085026 26 C 3.736008 7.974113 9.820890 4.831785 6.818722 27 C 2.841281 6.461516 8.565887 4.832363 5.546674 28 C 4.873808 8.820751 10.747261 3.509321 7.911941 29 C 4.223880 7.475212 9.609304 3.509806 6.840832 30 C 5.069603 8.599248 10.651677 2.595181 7.922387 31 C 6.470750 9.730191 11.798259 1.159990 9.243861 32 H 3.327941 4.961094 5.978710 10.940100 2.140779 33 H 2.963420 2.720344 4.198944 9.367596 2.164663 34 H 3.990528 3.305011 3.917095 10.997052 2.197729 35 H 2.808313 5.334500 7.110448 9.347017 2.829892 36 H 4.068561 5.512305 6.830492 11.091513 2.771283 37 H 3.275049 6.411620 7.883648 10.194440 3.500351 38 H 3.769276 1.992706 4.082581 9.652315 1.934924 39 H 5.246851 3.540251 4.826727 11.463729 2.713361 40 H 7.577843 5.922279 5.387348 15.027094 4.725781 41 H 7.554695 5.218440 5.569654 13.929749 4.711382 42 H 6.374794 3.227741 2.152806 12.896431 3.924947 43 H 3.356706 7.350403 8.732260 7.730808 5.807803 44 H 7.161855 2.101101 2.150378 12.001082 4.923960 45 H 4.090997 8.430790 10.130998 5.633760 7.125991 46 H 2.472337 5.646410 7.817258 5.650043 4.743963 47 H 5.836484 9.801807 11.668871 3.492020 8.899852 48 H 4.856299 7.559668 9.748016 3.492521 7.153797 11 12 13 14 15 11 C 0.000000 12 C 2.549961 0.000000 13 C 2.526731 2.528222 0.000000 14 C 1.532141 3.910869 3.075599 0.000000 15 C 1.507522 2.900490 3.870882 2.495283 0.000000 16 C 3.167046 3.088358 1.393887 3.838210 4.492067 17 C 3.566956 3.638553 1.394847 3.628176 4.912570 18 C 3.672774 4.411367 5.890096 4.293258 2.217666 19 C 4.447828 4.387818 2.448939 4.861246 5.831792 20 C 4.744533 4.798096 2.438510 4.689345 6.168513 21 C 4.829739 2.528402 3.456373 6.032849 5.413938 22 C 3.915463 4.550948 6.181933 4.770536 2.436321 23 C 5.075479 5.073378 2.792502 5.193765 6.529323 24 C 4.940981 5.523125 7.020980 5.352686 3.585934 25 C 5.612394 3.475132 4.082722 6.531258 6.171736 26 C 6.160034 6.702669 8.326467 6.588453 4.722504 27 C 5.225787 5.709713 7.008733 5.442093 4.126389 28 C 7.353888 7.816248 9.424183 7.674001 5.972473 29 C 6.587168 6.980052 8.277197 6.709966 5.511085 30 C 7.538244 7.937815 9.403592 7.727633 6.302779 31 C 8.918951 9.261426 10.705317 9.041635 7.719889 32 H 1.093372 2.820525 2.635027 2.149406 2.110281 33 H 2.842355 1.091646 3.462441 4.184079 2.624484 34 H 2.746386 1.088996 2.863280 4.224672 3.072186 35 H 2.167525 4.191356 3.541635 1.090540 2.755536 36 H 2.171111 4.245546 2.704474 1.092564 3.447495 37 H 2.163683 4.706011 4.018138 1.092475 2.726296 38 H 3.224458 2.424209 2.713719 3.780616 3.754826 39 H 3.754473 3.880304 2.130390 3.633510 4.938753 40 H 5.160771 5.067975 3.424294 5.641883 6.474508 41 H 5.625567 5.706121 3.422494 5.392032 7.024177 42 H 4.987896 2.864177 3.752744 6.272067 5.568968 43 H 4.950324 5.421575 7.181498 5.813791 3.495962 44 H 6.467540 4.458241 4.880704 7.254564 7.021165 45 H 6.338568 6.920462 8.607298 6.861649 4.845980 46 H 4.582751 5.062477 6.147602 4.727599 3.726330 47 H 8.289233 8.742019 10.415484 8.629879 6.866069 48 H 7.054321 7.379527 8.512970 7.064521 6.144271 16 17 18 19 20 16 C 0.000000 17 C 2.370031 0.000000 18 C 6.630497 6.796654 0.000000 19 C 1.383863 2.783040 7.992239 0.000000 20 C 2.756205 1.390715 8.135513 2.424624 0.000000 21 C 3.512025 4.146742 6.838806 4.231514 4.779836 22 C 6.655487 7.280580 1.367522 8.010896 8.550741 23 C 2.364916 2.384082 8.635227 1.385969 1.384972 24 C 7.900457 7.769710 1.475712 9.253982 9.142553 25 C 4.684215 4.172527 7.311521 5.295705 4.835368 26 C 9.124041 9.134248 2.510024 10.489319 10.501494 27 C 8.073572 7.529090 2.484006 9.380055 8.907225 28 C 10.313299 10.122983 3.780483 11.671274 11.503098 29 C 9.392341 8.694612 3.763632 10.680606 10.061098 30 C 10.434850 9.928076 4.269693 11.759583 11.305321 31 C 11.782574 11.147448 5.704861 13.092292 12.514231 32 H 2.751664 3.850944 4.310081 3.981707 4.821159 33 H 4.138222 4.472346 3.619466 5.461280 5.724320 34 H 2.923703 4.160188 4.698447 4.202708 5.157790 35 H 4.564610 3.834068 4.109980 5.586501 4.990251 36 H 3.376044 3.006298 5.356502 4.162984 3.855163 37 H 4.557571 4.631625 4.321696 5.525999 5.585395 38 H 3.997471 2.872515 4.912981 5.045494 4.186859 39 H 3.350782 1.082977 6.587297 3.865980 2.145394 40 H 2.151583 3.865424 8.647362 1.082439 3.409943 41 H 3.839248 2.163308 8.901991 3.399854 1.083115 42 H 3.413241 4.633337 7.090273 4.059827 5.146828 43 H 7.572765 8.317652 2.212347 8.917909 9.574973 44 H 5.568690 4.711565 8.037492 6.063699 5.265604 45 H 9.261990 9.535342 2.740330 10.627873 10.875427 46 H 7.296581 6.558262 2.673216 8.560905 7.928044 47 H 11.252681 11.158001 4.654810 12.618309 12.535832 48 H 9.717653 8.765317 4.630805 10.952074 10.099494 21 22 23 24 25 21 C 0.000000 22 C 6.887664 0.000000 23 C 4.793454 8.844206 0.000000 24 C 7.842673 2.537908 9.783345 0.000000 25 C 2.091263 7.715996 5.337625 8.015516 0.000000 26 C 8.968365 3.031609 11.090589 1.400527 9.218766 27 C 7.911467 3.763478 9.721496 1.400276 7.722487 28 C 9.998757 4.411700 12.189115 2.421695 10.037697 29 C 9.059202 4.946475 10.951834 2.422007 8.677670 30 C 10.040626 5.207961 12.127605 2.794165 9.793293 31 C 11.272591 6.619174 13.399296 4.229356 10.873831 32 H 4.832713 4.221125 4.846488 5.693969 5.970459 33 H 3.238992 3.841491 6.110582 4.617072 3.884518 34 H 2.644548 4.518954 5.146546 5.956948 4.136226 35 H 6.343375 4.880548 5.735457 4.918469 6.513517 36 H 6.019927 5.791780 4.337651 6.413285 6.495697 37 H 6.910561 4.657048 5.955720 5.393461 7.551912 38 H 3.704739 5.656215 5.087458 5.588544 3.184606 39 H 4.596139 7.261512 3.369173 7.389677 4.183256 40 H 4.721932 8.516110 2.161383 9.973620 6.026182 41 H 5.584345 9.420554 2.144242 9.811922 5.309296 42 H 1.080325 6.935355 4.875546 8.213268 3.150623 43 H 7.626675 1.079885 9.814450 2.942685 8.520574 44 H 3.135517 8.553127 5.900932 8.605633 1.080409 45 H 9.184113 2.744614 11.344264 2.162192 9.659284 46 H 7.221658 4.025467 8.807190 2.146568 6.913531 47 H 10.898925 5.074874 13.184651 3.404355 11.000262 48 H 9.326540 5.884766 11.093075 3.404981 8.707054 26 27 28 29 30 26 C 0.000000 27 C 2.413653 0.000000 28 C 1.385521 2.788420 0.000000 29 C 2.788795 1.385931 2.426238 0.000000 30 C 2.408162 2.407853 1.399902 1.399338 0.000000 31 C 3.719992 3.720294 2.453952 2.454156 1.435191 32 H 6.803856 6.149269 8.073748 7.527736 8.391017 33 H 5.757258 4.827824 6.831832 6.066391 6.965063 34 H 7.023137 6.362135 8.230366 7.672204 8.516974 35 H 6.212273 4.762140 7.163619 5.942699 7.048670 36 H 7.669779 6.422938 8.738817 7.661605 8.736431 37 H 6.492522 5.654636 7.606957 6.901263 7.786404 38 H 6.948034 5.177562 7.789650 6.253869 7.489182 39 H 8.782715 6.971052 9.663700 8.043912 9.336453 40 H 11.150946 10.207259 12.381631 11.535066 12.558634 41 H 11.193663 9.449168 12.122513 10.524423 11.819336 42 H 9.270627 8.448084 10.383214 9.653439 10.557789 43 H 2.929510 4.299328 4.257943 5.300037 5.282920 44 H 9.812632 8.162067 10.524280 8.998139 10.153005 45 H 1.084263 3.402115 2.131756 3.872895 3.385113 46 H 3.392273 1.083462 3.871828 2.146068 3.393328 47 H 2.146756 3.872366 1.083963 3.408196 2.157617 48 H 3.872853 2.147719 3.408169 1.084066 2.156842 31 32 33 34 35 31 C 0.000000 32 H 9.797705 0.000000 33 H 8.279429 3.311498 0.000000 34 H 9.881267 2.593544 1.778255 0.000000 35 H 8.298018 3.058455 4.283616 4.731034 0.000000 36 H 10.024126 2.492618 4.743879 4.530638 1.775885 37 H 9.105306 2.474386 4.898077 4.856641 1.774420 38 H 8.656171 4.034877 2.572569 3.479095 3.481420 39 H 10.486858 4.306810 4.508516 4.617310 3.519988 40 H 13.918055 4.511801 6.141405 4.678096 6.462061 41 H 12.964691 5.797133 6.571478 6.157616 5.546162 42 H 11.837996 4.756411 3.632107 2.540627 6.742258 43 H 6.622841 5.156465 4.671871 5.293207 5.938650 44 H 11.138364 6.907502 4.774781 5.187891 7.120396 45 H 4.583639 6.828254 6.012003 7.076071 6.644548 46 H 4.597385 5.589715 4.282782 5.827143 3.960555 47 H 2.675785 8.947613 7.746434 9.088408 8.163699 48 H 2.675810 8.059890 6.517115 8.175253 6.188009 36 37 38 39 40 36 H 0.000000 37 H 1.772354 0.000000 38 H 3.979980 4.815646 0.000000 39 H 3.152202 4.691204 2.393735 0.000000 40 H 4.970878 6.179648 6.022947 4.948342 0.000000 41 H 4.520047 6.286694 4.733834 2.493973 4.298047 42 H 6.246005 7.042920 4.522099 5.254199 4.318609 43 H 6.830369 5.623668 6.644703 8.319349 9.355844 44 H 7.183410 8.308057 3.708461 4.557879 6.825092 45 H 7.949705 6.655183 7.500022 9.294445 11.201735 46 H 5.631422 5.100167 4.218961 5.944179 9.440413 47 H 9.706757 8.492922 8.835929 10.724544 13.291409 48 H 7.932006 7.348973 6.309232 8.009167 11.863816 41 42 43 44 45 41 H 0.000000 42 H 6.042051 0.000000 43 H 10.463759 7.606399 0.000000 44 H 5.539905 4.166540 9.360690 0.000000 45 H 11.637183 9.364470 2.295330 10.334876 0.000000 46 H 8.426025 7.827529 4.765932 7.323039 4.294904 47 H 13.175537 11.236780 4.714741 11.497098 2.454856 48 H 10.459986 10.014357 6.315965 8.904309 4.956923 46 47 48 46 H 0.000000 47 H 4.955778 0.000000 48 H 2.478197 4.303219 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): 0.2833757 0.0627197 0.0596628 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 3102.9421060043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.8999887018 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: Karplus/York (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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.27D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.20D-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= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3667 241. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 3697 253. Error on total polarization charges = 0.02010 SCF Done: E(RwB97XD) = -1795.39655710 A.U. after 16 cycles NFock= 16 Conv=0.51D-08 -V/T= 2.0034 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 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 0.12724879D+03 Would need an additional 970929500000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 32.6130, EpsInf= 1.7657) Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3667 241. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 3697 253. 40 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 40 NMult 0 NNew 40 CISAX will form 40 AO SS matrices at one time. New state 2 was old state 6 New state 4 was old state 11 New state 5 was old state 14 New state 6 was old state 7 New state 7 was old state 22 New state 8 was old state 21 New state 9 was old state 8 New state 10 was old state 35 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 7 New state 5 was old state 4 New state 7 was old state 5 New state 9 was old state 10 New state 10 was old state 9 Iteration 3 Dimension 80 NMult 60 NNew 20 Iteration 4 Dimension 100 NMult 80 NNew 20 No map to state 10 Iteration 5 Dimension 120 NMult 100 NNew 20 New state 9 was old state 10 New state 10 was old state 9 Iteration 6 Dimension 140 NMult 120 NNew 20 Iteration 7 Dimension 154 NMult 140 NNew 14 Iteration 8 Dimension 164 NMult 154 NNew 10 Iteration 9 Dimension 172 NMult 164 NNew 8 Iteration 10 Dimension 178 NMult 172 NNew 6 Iteration 11 Dimension 182 NMult 178 NNew 4 *********************************************************************** 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 -2.2206 -0.7055 1.2141 6.9027 0.7626 2 0.6276 -0.0118 0.2259 0.4451 0.0534 3 1.1781 0.1549 0.1283 1.4285 0.1849 4 -0.1816 0.0068 -0.2364 0.0889 0.0117 5 -0.0215 -0.0474 -0.0273 0.0035 0.0005 6 -0.3373 0.1036 -0.2006 0.1647 0.0236 7 0.8440 0.3281 -0.4471 1.0199 0.1465 8 -0.8887 0.3307 -0.8755 1.6658 0.2443 9 0.4407 -0.1483 0.7560 0.7877 0.1163 10 -0.2804 -0.1174 0.0845 0.0996 0.0149 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.3676 0.1166 -0.2013 0.1893 0.7614 2 -0.1125 0.0020 -0.0406 0.0143 0.0530 3 -0.2289 -0.0299 -0.0265 0.0540 0.1854 4 0.0362 -0.0016 0.0484 0.0037 0.0123 5 0.0044 0.0097 0.0057 0.0001 0.0005 6 0.0714 -0.0191 0.0439 0.0074 0.0229 7 -0.1822 -0.0710 0.0965 0.0476 0.1472 8 0.1965 -0.0748 0.1927 0.0814 0.2465 9 -0.0980 0.0324 -0.1680 0.0389 0.1170 10 0.0622 0.0265 -0.0192 0.0049 0.0147 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.1258 1.7932 1.2953 2 0.1117 -0.1650 -0.2522 3 0.3231 -1.1743 -0.9606 4 -0.0387 0.0440 -0.0316 5 0.7646 0.1373 -0.0081 6 0.2065 -0.4149 -0.3497 7 0.0318 -1.3591 -0.9528 8 -0.6375 -2.3067 -0.4797 9 -0.5262 1.6557 0.4268 10 0.0801 0.3732 0.2052 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 5.8546 -0.3096 -0.6368 0.7641 -1.4032 0.3473 2 -1.2737 0.0481 -0.0605 0.0657 -0.2006 0.0757 3 -0.8401 0.1237 -0.6609 -0.3201 0.9738 0.4350 4 -0.6888 0.0900 -0.1466 -0.0769 -0.4324 -0.0370 5 0.3443 0.0192 -0.0300 0.0346 0.0110 -0.1802 6 0.7998 0.0778 0.0137 -0.0810 0.2972 -0.0596 7 -2.2209 0.1358 -0.0874 -0.5874 1.1259 -0.0047 8 1.8050 0.0665 0.1931 -0.6271 1.5029 -0.0959 9 -1.6971 0.0186 -0.1520 0.3855 -1.2918 0.2703 10 -1.0731 0.2026 -0.0162 -0.2366 -0.2453 0.0783 <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 -89.6726 142.9886 -76.7329 -7.8056 90.33 2 15.0225 -15.9932 -9.4049 -3.4585 93.94 3 178.8150 -285.0536 57.5417 -16.2323 92.13 4 -10.7451 -0.9711 0.9978 -3.5728 138.23 5 2.4011 4.0336 9.7163 5.3836 60.42 6 -8.7476 -2.1333 34.9782 8.0324 81.56 7 45.5075 -65.9614 16.2522 -1.4006 90.20 8 115.1086 -185.9836 -74.4340 -48.4363 93.72 9 -65.2189 28.9686 143.5008 35.7502 84.54 10 26.7410 2.1822 5.5181 11.4804 68.97 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) 1 197.6254 894.6051 -1112.0572 -6.6089 2 -49.5570 -1.3715 40.2879 -3.5469 3 -269.2198 128.6348 87.1715 -17.8045 4 -4.9686 -0.2116 -5.2876 -3.4893 5 11.6024 4.6048 -0.1558 5.3505 6 49.2526 30.3991 -49.6146 10.0124 7 -18.9530 315.3154 -301.2093 -1.6156 8 -400.6799 539.4082 -297.0331 -52.7683 9 163.9712 173.6833 -228.1563 36.4994 10 15.8853 30.9886 -12.2690 11.5350 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8163 -0.0822 -0.2444 1.1430 0.7620 2 -0.0706 0.0000 -0.0092 0.0798 0.0532 3 -0.2697 -0.0046 -0.0034 0.2777 0.1852 4 -0.0066 0.0000 -0.0115 0.0180 0.0120 5 -0.0001 -0.0005 -0.0002 0.0007 0.0005 6 -0.0241 -0.0020 -0.0088 0.0349 0.0232 7 -0.1538 -0.0233 -0.0431 0.2202 0.1468 8 -0.1746 -0.0247 -0.1687 0.3681 0.2454 9 -0.0432 -0.0048 -0.1270 0.1750 0.1166 10 -0.0175 -0.0031 -0.0016 0.0222 0.0148 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5093 eV 274.95 nm f=0.7626 =0.000 113 -> 114 0.67950 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.23084241 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 4.9007 eV 253.00 nm f=0.0534 =0.000 110 -> 114 0.48804 113 -> 115 0.39369 113 -> 118 0.19539 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2842 eV 234.63 nm f=0.1849 =0.000 106 -> 114 0.12118 107 -> 115 0.10661 110 -> 114 -0.26163 113 -> 115 0.49736 113 -> 118 -0.23751 113 -> 120 0.20195 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3909 eV 229.99 nm f=0.0117 =0.000 111 -> 115 0.10513 111 -> 118 -0.16698 111 -> 120 -0.21396 111 -> 121 0.16081 112 -> 116 0.52242 112 -> 117 0.13297 112 -> 118 -0.11118 113 -> 116 0.10516 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4944 eV 225.66 nm f=0.0005 =0.000 105 -> 114 0.14144 105 -> 115 0.13963 108 -> 114 0.32905 108 -> 115 0.32683 108 -> 118 -0.15891 108 -> 120 0.15240 109 -> 114 0.21947 109 -> 115 0.22189 109 -> 118 -0.10541 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.8458 eV 212.09 nm f=0.0236 =0.000 106 -> 126 0.10283 113 -> 117 0.11977 113 -> 118 0.15385 113 -> 119 -0.19956 113 -> 123 -0.16783 113 -> 126 0.32072 113 -> 127 0.21377 113 -> 129 0.15928 113 -> 131 0.17949 113 -> 132 -0.10889 113 -> 135 0.15535 113 -> 137 0.10364 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8617 eV 211.51 nm f=0.1465 =0.000 106 -> 115 -0.16985 107 -> 114 0.45242 109 -> 114 -0.24184 110 -> 114 -0.18293 111 -> 114 0.13106 112 -> 114 0.15752 113 -> 118 0.16636 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9866 eV 207.10 nm f=0.2443 =0.000 105 -> 114 0.10221 107 -> 114 -0.13620 108 -> 114 0.15273 108 -> 115 -0.18889 109 -> 114 0.21263 110 -> 114 -0.28447 112 -> 115 -0.10568 113 -> 115 0.13336 113 -> 116 0.12159 113 -> 117 -0.13388 113 -> 118 0.29196 113 -> 120 -0.11552 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0257 eV 205.76 nm f=0.1163 =0.000 105 -> 114 0.11957 107 -> 114 0.15702 108 -> 114 0.36250 108 -> 115 -0.19298 109 -> 114 0.13231 109 -> 115 -0.16322 110 -> 114 0.16426 113 -> 115 -0.10764 113 -> 117 0.10130 113 -> 118 -0.22081 113 -> 120 0.10131 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1082 eV 202.98 nm f=0.0149 =0.000 109 -> 116 0.10394 111 -> 116 0.38850 111 -> 117 0.10025 112 -> 115 -0.16280 112 -> 117 -0.12613 112 -> 118 0.24762 112 -> 119 -0.12390 112 -> 120 0.28094 112 -> 121 -0.20762 113 -> 120 0.10908 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06473 -24.84224 -24.83645 -19.25966 -14.54038 Alpha occ. eigenvalues -- -14.47887 -14.44785 -14.44514 -14.44333 -10.39659 Alpha occ. eigenvalues -- -10.39273 -10.38170 -10.36807 -10.36718 -10.34992 Alpha occ. eigenvalues -- -10.34656 -10.34433 -10.34210 -10.34033 -10.32840 Alpha occ. eigenvalues -- -10.32747 -10.32048 -10.31864 -10.31793 -10.31705 Alpha occ. eigenvalues -- -10.31140 -10.31136 -10.31007 -10.30621 -10.30496 Alpha occ. eigenvalues -- -10.27855 -8.10457 -6.05262 -6.04904 -6.04619 Alpha occ. eigenvalues -- -1.35569 -1.35191 -1.20935 -1.15274 -1.08667 Alpha occ. eigenvalues -- -1.02795 -1.02783 -0.99217 -0.99093 -0.96561 Alpha occ. eigenvalues -- -0.93537 -0.91402 -0.90839 -0.88182 -0.87486 Alpha occ. eigenvalues -- -0.87422 -0.85328 -0.83530 -0.77932 -0.76239 Alpha occ. eigenvalues -- -0.74597 -0.74350 -0.74251 -0.73142 -0.71066 Alpha occ. eigenvalues -- -0.70480 -0.68937 -0.67460 -0.66195 -0.64883 Alpha occ. eigenvalues -- -0.64410 -0.63846 -0.62552 -0.61688 -0.59966 Alpha occ. eigenvalues -- -0.59767 -0.58935 -0.57904 -0.57536 -0.57400 Alpha occ. eigenvalues -- -0.56357 -0.55583 -0.54769 -0.54704 -0.53695 Alpha occ. eigenvalues -- -0.53479 -0.53234 -0.52928 -0.52554 -0.51968 Alpha occ. eigenvalues -- -0.50992 -0.50152 -0.49735 -0.49093 -0.48567 Alpha occ. eigenvalues -- -0.47492 -0.47390 -0.46627 -0.46204 -0.45915 Alpha occ. eigenvalues -- -0.45754 -0.45520 -0.45025 -0.44844 -0.43888 Alpha occ. eigenvalues -- -0.43199 -0.42294 -0.39776 -0.39097 -0.38479 Alpha occ. eigenvalues -- -0.38298 -0.37035 -0.36656 -0.36214 -0.35651 Alpha occ. eigenvalues -- -0.35001 -0.33637 -0.30901 Alpha virt. eigenvalues -- -0.01310 0.02361 0.03387 0.03737 0.03912 Alpha virt. eigenvalues -- 0.04314 0.04655 0.04770 0.04973 0.05369 Alpha virt. eigenvalues -- 0.05424 0.05698 0.06095 0.06751 0.06973 Alpha virt. eigenvalues -- 0.07193 0.07391 0.07695 0.08278 0.08781 Alpha virt. eigenvalues -- 0.08832 0.08916 0.09119 0.09307 0.09627 Alpha virt. eigenvalues -- 0.10045 0.10323 0.10748 0.10803 0.11099 Alpha virt. eigenvalues -- 0.11417 0.11772 0.12039 0.12584 0.12661 Alpha virt. eigenvalues -- 0.13196 0.13459 0.13737 0.14112 0.14391 Alpha virt. eigenvalues -- 0.14463 0.14927 0.15097 0.15440 0.15650 Alpha virt. eigenvalues -- 0.15758 0.16105 0.16211 0.16549 0.16606 Alpha virt. eigenvalues -- 0.16929 0.16948 0.17120 0.17263 0.17425 Alpha virt. eigenvalues -- 0.17672 0.18011 0.18076 0.18405 0.18558 Alpha virt. eigenvalues -- 0.18804 0.19090 0.19276 0.19334 0.19454 Alpha virt. eigenvalues -- 0.19809 0.19929 0.20111 0.20209 0.20672 Alpha virt. eigenvalues -- 0.20752 0.21057 0.21108 0.21471 0.21745 Alpha virt. eigenvalues -- 0.21929 0.22180 0.22515 0.22563 0.22742 Alpha virt. eigenvalues -- 0.23007 0.23266 0.23566 0.23959 0.24013 Alpha virt. eigenvalues -- 0.24264 0.24492 0.24514 0.24691 0.24850 Alpha virt. eigenvalues -- 0.25156 0.25430 0.25640 0.25723 0.26380 Alpha virt. eigenvalues -- 0.26497 0.26548 0.26695 0.27160 0.27463 Alpha virt. eigenvalues -- 0.27777 0.27904 0.28163 0.28354 0.28698 Alpha virt. eigenvalues -- 0.28958 0.29320 0.29525 0.29625 0.29667 Alpha virt. eigenvalues -- 0.29913 0.30025 0.30203 0.30465 0.30839 Alpha virt. eigenvalues -- 0.30864 0.31083 0.31351 0.31784 0.31914 Alpha virt. eigenvalues -- 0.32213 0.32450 0.32612 0.32750 0.32951 Alpha virt. eigenvalues -- 0.33104 0.33306 0.33644 0.33858 0.34052 Alpha virt. eigenvalues -- 0.34092 0.34207 0.34461 0.34678 0.34892 Alpha virt. eigenvalues -- 0.35208 0.35518 0.35773 0.36078 0.36384 Alpha virt. eigenvalues -- 0.36490 0.36745 0.36971 0.37268 0.37449 Alpha virt. eigenvalues -- 0.37710 0.37937 0.38374 0.38837 0.39154 Alpha virt. eigenvalues -- 0.39437 0.39701 0.40167 0.40655 0.40933 Alpha virt. eigenvalues -- 0.41070 0.41183 0.41396 0.41757 0.42203 Alpha virt. eigenvalues -- 0.42325 0.42671 0.43001 0.43484 0.43782 Alpha virt. eigenvalues -- 0.44013 0.44464 0.44626 0.44688 0.45203 Alpha virt. eigenvalues -- 0.45454 0.45923 0.45995 0.46270 0.46635 Alpha virt. eigenvalues -- 0.47078 0.47565 0.47743 0.48002 0.48249 Alpha virt. eigenvalues -- 0.48526 0.48938 0.49067 0.49615 0.49816 Alpha virt. eigenvalues -- 0.50298 0.50612 0.51044 0.51108 0.51299 Alpha virt. eigenvalues -- 0.51947 0.52120 0.52726 0.52958 0.53294 Alpha virt. eigenvalues -- 0.53351 0.53448 0.53828 0.54436 0.54975 Alpha virt. eigenvalues -- 0.55152 0.55512 0.55559 0.56050 0.56347 Alpha virt. eigenvalues -- 0.56956 0.57263 0.57483 0.57844 0.58407 Alpha virt. eigenvalues -- 0.58605 0.59184 0.59566 0.59901 0.60241 Alpha virt. eigenvalues -- 0.60762 0.60866 0.61336 0.61762 0.62212 Alpha virt. eigenvalues -- 0.62570 0.62905 0.63206 0.63370 0.63999 Alpha virt. eigenvalues -- 0.64396 0.64415 0.64688 0.65422 0.65911 Alpha virt. eigenvalues -- 0.66106 0.66343 0.66522 0.66693 0.67171 Alpha virt. eigenvalues -- 0.67405 0.67816 0.68291 0.68615 0.68826 Alpha virt. eigenvalues -- 0.69155 0.69614 0.69951 0.70020 0.70404 Alpha virt. eigenvalues -- 0.70890 0.71219 0.71448 0.71502 0.71978 Alpha virt. eigenvalues -- 0.72752 0.72855 0.73169 0.73465 0.73765 Alpha virt. eigenvalues -- 0.73919 0.75029 0.75229 0.75342 0.75797 Alpha virt. eigenvalues -- 0.75956 0.76258 0.76716 0.76866 0.77256 Alpha virt. eigenvalues -- 0.77478 0.77789 0.78066 0.78600 0.78970 Alpha virt. eigenvalues -- 0.79160 0.79418 0.79853 0.79943 0.80571 Alpha virt. eigenvalues -- 0.81021 0.81408 0.81538 0.81616 0.82287 Alpha virt. eigenvalues -- 0.82686 0.82791 0.83192 0.83449 0.83630 Alpha virt. eigenvalues -- 0.84145 0.84195 0.84302 0.84935 0.85014 Alpha virt. eigenvalues -- 0.85372 0.85733 0.85929 0.86482 0.86616 Alpha virt. eigenvalues -- 0.87086 0.87486 0.87944 0.88591 0.88711 Alpha virt. eigenvalues -- 0.88936 0.89318 0.89735 0.90294 0.90473 Alpha virt. eigenvalues -- 0.90845 0.90952 0.91055 0.91368 0.92129 Alpha virt. eigenvalues -- 0.92469 0.92906 0.93132 0.93893 0.93975 Alpha virt. eigenvalues -- 0.94165 0.94678 0.95356 0.95452 0.95806 Alpha virt. eigenvalues -- 0.95982 0.96372 0.96472 0.96892 0.96925 Alpha virt. eigenvalues -- 0.97246 0.97799 0.98227 0.98527 0.98676 Alpha virt. eigenvalues -- 0.99102 0.99473 0.99766 0.99855 1.00310 Alpha virt. eigenvalues -- 1.00937 1.01010 1.01356 1.01524 1.01993 Alpha virt. eigenvalues -- 1.02617 1.02785 1.03506 1.03521 1.03951 Alpha virt. eigenvalues -- 1.04064 1.04783 1.05162 1.05404 1.05495 Alpha virt. eigenvalues -- 1.05949 1.06382 1.06595 1.06922 1.07824 Alpha virt. eigenvalues -- 1.08435 1.08775 1.08928 1.09412 1.09741 Alpha virt. eigenvalues -- 1.09951 1.10340 1.10607 1.11313 1.11842 Alpha virt. eigenvalues -- 1.12590 1.12989 1.13164 1.13521 1.14107 Alpha virt. eigenvalues -- 1.14457 1.15096 1.15504 1.15918 1.16446 Alpha virt. eigenvalues -- 1.17081 1.17577 1.17935 1.18347 1.19066 Alpha virt. eigenvalues -- 1.19386 1.19678 1.20240 1.20563 1.20966 Alpha virt. eigenvalues -- 1.21192 1.22064 1.22560 1.23612 1.23788 Alpha virt. eigenvalues -- 1.24159 1.25147 1.25769 1.26337 1.26841 Alpha virt. eigenvalues -- 1.27164 1.27576 1.28008 1.28546 1.29052 Alpha virt. eigenvalues -- 1.29198 1.29524 1.30022 1.30462 1.30684 Alpha virt. eigenvalues -- 1.31497 1.32420 1.32623 1.32731 1.33689 Alpha virt. eigenvalues -- 1.34219 1.35377 1.35822 1.36218 1.36725 Alpha virt. eigenvalues -- 1.36916 1.37155 1.37693 1.37841 1.39147 Alpha virt. eigenvalues -- 1.39195 1.40057 1.40314 1.41155 1.41723 Alpha virt. eigenvalues -- 1.42442 1.42614 1.43050 1.43975 1.44348 Alpha virt. eigenvalues -- 1.44726 1.45365 1.46140 1.46264 1.47763 Alpha virt. eigenvalues -- 1.48413 1.49339 1.49778 1.50414 1.50689 Alpha virt. eigenvalues -- 1.51038 1.51391 1.52028 1.52357 1.52468 Alpha virt. eigenvalues -- 1.52850 1.53185 1.53439 1.54516 1.55081 Alpha virt. eigenvalues -- 1.55503 1.56152 1.56626 1.57653 1.58230 Alpha virt. eigenvalues -- 1.59123 1.59440 1.60453 1.61006 1.61570 Alpha virt. eigenvalues -- 1.62036 1.62885 1.63304 1.64026 1.64297 Alpha virt. eigenvalues -- 1.64815 1.65862 1.66702 1.66755 1.68558 Alpha virt. eigenvalues -- 1.68903 1.69826 1.70167 1.70513 1.72171 Alpha virt. eigenvalues -- 1.72564 1.73438 1.73988 1.75209 1.75456 Alpha virt. eigenvalues -- 1.76131 1.76744 1.78116 1.79084 1.79495 Alpha virt. eigenvalues -- 1.81028 1.81786 1.82165 1.82576 1.83251 Alpha virt. eigenvalues -- 1.83959 1.85108 1.85585 1.86165 1.87504 Alpha virt. eigenvalues -- 1.87564 1.88006 1.88824 1.89237 1.90120 Alpha virt. eigenvalues -- 1.92108 1.92898 1.93244 1.94318 1.95720 Alpha virt. eigenvalues -- 1.96507 1.97368 1.98026 1.98554 1.99977 Alpha virt. eigenvalues -- 2.00258 2.00948 2.01545 2.02218 2.04137 Alpha virt. eigenvalues -- 2.04357 2.05108 2.05700 2.06624 2.06892 Alpha virt. eigenvalues -- 2.07983 2.09236 2.09552 2.10286 2.11363 Alpha virt. eigenvalues -- 2.12242 2.12666 2.13213 2.13368 2.15655 Alpha virt. eigenvalues -- 2.16485 2.17460 2.17904 2.18159 2.19638 Alpha virt. eigenvalues -- 2.20670 2.21627 2.21732 2.23510 2.24838 Alpha virt. eigenvalues -- 2.25929 2.26288 2.27261 2.27747 2.29113 Alpha virt. eigenvalues -- 2.31249 2.32361 2.33152 2.34023 2.35968 Alpha virt. eigenvalues -- 2.36656 2.37645 2.38403 2.38901 2.39786 Alpha virt. eigenvalues -- 2.40822 2.42738 2.43462 2.44302 2.45210 Alpha virt. eigenvalues -- 2.46685 2.47738 2.48641 2.49633 2.51042 Alpha virt. eigenvalues -- 2.51422 2.53137 2.54667 2.55404 2.56101 Alpha virt. eigenvalues -- 2.56508 2.57686 2.58820 2.59499 2.61253 Alpha virt. eigenvalues -- 2.61911 2.62808 2.64614 2.65308 2.65702 Alpha virt. eigenvalues -- 2.65926 2.67111 2.68596 2.70940 2.71679 Alpha virt. eigenvalues -- 2.72990 2.73841 2.75506 2.75873 2.76569 Alpha virt. eigenvalues -- 2.78602 2.80068 2.80828 2.84750 2.84994 Alpha virt. eigenvalues -- 2.87962 2.88686 2.89127 2.91363 2.92415 Alpha virt. eigenvalues -- 2.93066 2.93435 2.96739 2.97224 2.98032 Alpha virt. eigenvalues -- 2.98769 2.99397 2.99887 3.00137 3.00417 Alpha virt. eigenvalues -- 3.00838 3.03035 3.03346 3.04174 3.04514 Alpha virt. eigenvalues -- 3.05116 3.05825 3.07187 3.08145 3.09602 Alpha virt. eigenvalues -- 3.10013 3.11491 3.11797 3.12804 3.13902 Alpha virt. eigenvalues -- 3.15384 3.17314 3.18705 3.19332 3.19537 Alpha virt. eigenvalues -- 3.21647 3.22044 3.22835 3.23242 3.23814 Alpha virt. eigenvalues -- 3.24064 3.25437 3.26361 3.27676 3.28217 Alpha virt. eigenvalues -- 3.28568 3.29153 3.30886 3.32033 3.32579 Alpha virt. eigenvalues -- 3.32846 3.33663 3.34621 3.35143 3.36175 Alpha virt. eigenvalues -- 3.37421 3.38091 3.40426 3.40673 3.40861 Alpha virt. eigenvalues -- 3.41865 3.42344 3.43521 3.44020 3.44288 Alpha virt. eigenvalues -- 3.45265 3.45834 3.47013 3.47203 3.48365 Alpha virt. eigenvalues -- 3.48707 3.48941 3.49651 3.50270 3.50722 Alpha virt. eigenvalues -- 3.51307 3.52021 3.52317 3.53008 3.53837 Alpha virt. eigenvalues -- 3.54155 3.54409 3.54754 3.55185 3.55723 Alpha virt. eigenvalues -- 3.56999 3.57439 3.58206 3.58466 3.58540 Alpha virt. eigenvalues -- 3.58946 3.59264 3.60107 3.61082 3.62185 Alpha virt. eigenvalues -- 3.62701 3.63872 3.64809 3.65549 3.65811 Alpha virt. eigenvalues -- 3.66466 3.66814 3.67903 3.68624 3.69029 Alpha virt. eigenvalues -- 3.69457 3.69860 3.70396 3.70862 3.71183 Alpha virt. eigenvalues -- 3.72290 3.72466 3.73422 3.73818 3.74172 Alpha virt. eigenvalues -- 3.74870 3.75635 3.76247 3.76439 3.76754 Alpha virt. eigenvalues -- 3.77067 3.78149 3.78641 3.78882 3.79952 Alpha virt. eigenvalues -- 3.80301 3.81134 3.81775 3.82357 3.83762 Alpha virt. eigenvalues -- 3.84095 3.84550 3.84734 3.86126 3.86377 Alpha virt. eigenvalues -- 3.86986 3.87794 3.88111 3.89126 3.90255 Alpha virt. eigenvalues -- 3.91958 3.92678 3.93219 3.93623 3.94106 Alpha virt. eigenvalues -- 3.94370 3.95855 3.96088 3.97203 3.97572 Alpha virt. eigenvalues -- 3.98850 3.99720 4.00736 4.00993 4.01648 Alpha virt. eigenvalues -- 4.03795 4.04898 4.06547 4.08095 4.08488 Alpha virt. eigenvalues -- 4.09168 4.09904 4.10413 4.10993 4.13757 Alpha virt. eigenvalues -- 4.14079 4.15226 4.16397 4.16802 4.17149 Alpha virt. eigenvalues -- 4.17315 4.18716 4.19345 4.20858 4.22315 Alpha virt. eigenvalues -- 4.22951 4.23231 4.24936 4.26409 4.26762 Alpha virt. eigenvalues -- 4.28310 4.30020 4.30294 4.31850 4.33594 Alpha virt. eigenvalues -- 4.34994 4.35776 4.36501 4.40144 4.41506 Alpha virt. eigenvalues -- 4.48676 4.49465 4.50558 4.53416 4.61988 Alpha virt. eigenvalues -- 4.62716 4.63152 4.65784 4.66972 4.66981 Alpha virt. eigenvalues -- 4.74615 4.77950 4.79688 4.85096 4.88662 Alpha virt. eigenvalues -- 4.90204 4.91480 4.93270 4.93778 4.95853 Alpha virt. eigenvalues -- 4.97089 5.05581 5.11200 5.12388 5.12986 Alpha virt. eigenvalues -- 5.14512 5.16775 5.17441 5.18633 5.20473 Alpha virt. eigenvalues -- 5.21175 5.24177 5.24707 5.27868 5.28162 Alpha virt. eigenvalues -- 5.32586 5.35124 5.37538 5.39529 5.40233 Alpha virt. eigenvalues -- 5.42067 5.45616 5.50166 5.50996 5.56357 Alpha virt. eigenvalues -- 5.64110 5.64544 5.68830 5.75635 5.76826 Alpha virt. eigenvalues -- 5.84527 5.89716 6.04115 6.05687 6.45941 Alpha virt. eigenvalues -- 6.57116 6.60995 6.73564 6.86679 6.97534 Alpha virt. eigenvalues -- 7.10346 7.19211 7.29593 7.36514 7.59228 Alpha virt. eigenvalues -- 8.27983 8.35427 8.36868 8.37875 8.39734 Alpha virt. eigenvalues -- 8.40585 8.42202 8.44127 8.44969 8.48057 Alpha virt. eigenvalues -- 8.49265 8.52349 8.52554 8.53069 8.53627 Alpha virt. eigenvalues -- 8.57915 8.58452 8.59942 8.60868 8.61430 Alpha virt. eigenvalues -- 8.62942 8.63197 8.63643 8.64366 8.65645 Alpha virt. eigenvalues -- 8.66242 8.66349 8.68529 8.69361 8.70182 Alpha virt. eigenvalues -- 8.72082 8.75860 8.77145 8.79497 8.81888 Alpha virt. eigenvalues -- 8.82853 8.83469 8.85504 8.86559 8.87144 Alpha virt. eigenvalues -- 8.87542 8.88908 8.89618 8.91050 8.91641 Alpha virt. eigenvalues -- 8.93391 8.95238 8.99254 9.01100 9.04825 Alpha virt. eigenvalues -- 9.06159 9.08096 9.17618 9.27299 9.28270 Alpha virt. eigenvalues -- 9.30566 9.36405 9.37229 9.62083 9.67112 Alpha virt. eigenvalues -- 9.86616 9.89491 17.49897 17.91119 18.00069 Alpha virt. eigenvalues -- 23.84306 23.87449 23.99770 24.07557 24.11820 Alpha virt. eigenvalues -- 24.14607 24.15742 24.16449 24.17905 24.19830 Alpha virt. eigenvalues -- 24.20921 24.21093 24.22923 24.25202 24.29281 Alpha virt. eigenvalues -- 24.30464 24.30552 24.32996 24.33518 24.37956 Alpha virt. eigenvalues -- 24.38716 24.42890 35.74412 35.76655 35.87255 Alpha virt. eigenvalues -- 35.90438 36.01052 50.30505 66.99828 67.05620 Alpha virt. eigenvalues -- 189.58748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.905029 -0.004964 0.000020 -0.005072 -0.058996 -0.147810 2 F -0.004964 9.228439 -0.001075 -0.002019 -0.021688 0.000218 3 F 0.000020 -0.001075 9.350501 0.000026 0.000275 -0.000002 4 O -0.005072 -0.002019 0.000026 8.443567 -0.006325 0.008389 5 N -0.058996 -0.021688 0.000275 -0.006325 6.737165 0.003107 6 N -0.147810 0.000218 -0.000002 0.008389 0.003107 7.197163 7 N -0.013878 -0.001481 -0.000011 0.021125 0.128888 0.001430 8 N -0.000736 0.002083 0.000218 -0.003551 0.032563 -0.000187 9 N 0.000046 0.000000 0.000000 0.000000 0.000000 0.000031 10 C -0.505135 -0.114320 -0.000456 0.365792 -0.097907 -0.093510 11 C 0.382106 -0.096232 0.000817 -0.133085 -0.115265 -0.245470 12 C 0.802701 0.128992 0.002078 -0.029809 -0.777050 0.015071 13 C -0.196160 -0.053563 0.008844 -0.118604 0.099514 0.019568 14 C -0.092469 0.014110 -0.000647 0.080072 -0.026893 0.051100 15 C -1.953388 0.027155 0.000059 0.000850 -0.079853 0.093416 16 C -0.121447 0.264884 -0.026253 0.025243 0.207500 0.019319 17 C -0.054898 -0.022074 -0.076278 -0.160811 0.250746 0.019677 18 C 2.685442 0.002433 -0.000002 -0.043288 -0.037702 0.172011 19 C -0.022862 -0.042078 -0.151846 0.026580 0.075494 0.001284 20 C 0.009212 -0.000267 -0.140302 0.040000 -0.033206 0.000764 21 C 0.009739 -0.032660 -0.003051 -0.031515 0.208344 0.007426 22 C -2.830820 -0.003623 0.000000 0.011858 0.021426 0.158588 23 C -0.012381 0.031396 0.385987 0.007231 0.047435 0.000367 24 C 0.316441 0.000106 0.000000 -0.015335 -0.000692 -0.218423 25 C -0.000985 -0.000886 0.000114 0.025928 -0.116392 0.000302 26 C -0.165222 -0.000011 0.000000 -0.001561 -0.000492 -0.030979 27 C 0.205028 0.000024 0.000000 0.004457 0.003402 0.127877 28 C 0.028893 0.000000 0.000000 -0.000630 -0.000003 -0.023879 29 C -0.041160 -0.000002 0.000000 0.006222 0.001550 0.064360 30 C -0.040602 0.000000 0.000000 0.000628 0.000289 0.019136 31 C -0.013070 0.000000 0.000000 0.000128 0.000030 -0.001232 32 H -0.176729 0.030242 -0.000080 -0.011508 -0.030252 0.021464 33 H -0.074793 0.003235 -0.000031 0.010515 0.029459 -0.023637 34 H -0.085621 -0.042582 -0.000182 0.017533 0.111350 0.003015 35 H 0.006884 -0.000535 0.000047 -0.019372 -0.000545 -0.016533 36 H -0.013369 0.000489 -0.000880 0.008845 0.009043 0.005382 37 H -0.001305 -0.000524 -0.000001 0.003500 -0.002160 0.008103 38 H 0.001918 -0.000402 0.000092 0.086037 -0.013446 -0.007562 39 H -0.002866 -0.001024 -0.004477 0.025695 0.000043 0.004540 40 H 0.001488 -0.019570 -0.014974 0.000098 -0.001585 -0.000049 41 H 0.000235 0.000639 -0.013917 -0.000311 -0.003057 -0.000057 42 H 0.000960 0.007840 -0.000085 -0.001515 -0.065886 0.000507 43 H -0.212044 -0.000107 0.000000 -0.000332 -0.000020 0.010006 44 H -0.000097 -0.000095 -0.000047 0.001634 0.030565 -0.000061 45 H 0.030354 0.000003 0.000000 0.000236 -0.000098 0.001705 46 H -0.007678 0.000006 0.000000 0.006318 -0.001251 0.019628 47 H -0.001189 0.000000 0.000000 -0.000012 0.000003 -0.000011 48 H 0.001318 0.000000 0.000000 -0.000147 -0.000001 -0.000070 7 8 9 10 11 12 1 S -0.013878 -0.000736 0.000046 -0.505135 0.382106 0.802701 2 F -0.001481 0.002083 0.000000 -0.114320 -0.096232 0.128992 3 F -0.000011 0.000218 0.000000 -0.000456 0.000817 0.002078 4 O 0.021125 -0.003551 0.000000 0.365792 -0.133085 -0.029809 5 N 0.128888 0.032563 0.000000 -0.097907 -0.115265 -0.777050 6 N 0.001430 -0.000187 0.000031 -0.093510 -0.245470 0.015071 7 N 7.209692 -0.021945 0.000000 -0.100902 -0.154066 -0.531789 8 N -0.021945 6.900990 0.000000 0.008102 -0.001327 0.075774 9 N 0.000000 0.000000 6.868727 -0.000009 0.000024 0.000001 10 C -0.100902 0.008102 -0.000009 14.341587 -1.442228 -3.269887 11 C -0.154066 -0.001327 0.000024 -1.442228 8.813880 0.800528 12 C -0.531789 0.075774 0.000001 -3.269887 0.800528 15.641188 13 C 0.245162 -0.006220 -0.000001 2.495250 -1.490576 -2.507877 14 C -0.008276 0.000173 0.000000 0.134438 -0.378934 -0.164233 15 C -0.033589 0.002213 0.000015 -2.010241 1.014871 0.635842 16 C 0.103553 0.015718 0.000000 -0.481055 -0.711901 -0.893177 17 C 0.173404 -0.000751 0.000000 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0.000749 -0.002815 0.000422 -0.035080 35 H -0.011797 0.011529 -0.004818 0.000142 0.000501 -0.000045 36 H -0.012897 0.000203 -0.003200 -0.000921 -0.001534 0.000016 37 H 0.564711 -0.000889 0.000240 0.000036 -0.000140 -0.000029 38 H -0.000889 0.433199 -0.026022 -0.000423 0.000074 0.001332 39 H 0.000240 -0.026022 0.680240 0.002410 -0.001895 -0.000083 40 H 0.000036 -0.000423 0.002410 0.670047 0.001920 -0.000206 41 H -0.000140 0.000074 -0.001895 0.001920 0.632639 -0.000095 42 H -0.000029 0.001332 -0.000083 -0.000206 -0.000095 0.631173 43 H -0.000997 -0.000202 0.000053 -0.000003 0.000001 -0.000102 44 H 0.000011 -0.004357 -0.000541 0.000003 0.000098 0.001687 45 H 0.000654 0.000083 -0.000010 0.000000 0.000000 0.000012 46 H 0.000767 -0.008146 0.001060 0.000001 -0.000030 0.000004 47 H -0.000031 -0.000009 0.000000 0.000000 0.000000 0.000000 48 H 0.000006 0.000351 -0.000046 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.212044 -0.000097 0.030354 -0.007678 -0.001189 0.001318 2 F -0.000107 -0.000095 0.000003 0.000006 0.000000 0.000000 3 F 0.000000 -0.000047 0.000000 0.000000 0.000000 0.000000 4 O -0.000332 0.001634 0.000236 0.006318 -0.000012 -0.000147 5 N -0.000020 0.030565 -0.000098 -0.001251 0.000003 -0.000001 6 N 0.010006 -0.000061 0.001705 0.019628 -0.000011 -0.000070 7 N 0.000033 -0.066223 0.000017 -0.002479 -0.000002 0.000020 8 N 0.000004 -0.030635 0.000000 -0.000051 0.000000 0.000001 9 N -0.000023 0.000000 0.000155 -0.000209 -0.002622 -0.002366 10 C 0.020132 0.008915 -0.009690 0.016109 0.000509 -0.001785 11 C -0.004660 0.001765 -0.001821 -0.004567 0.000157 0.000483 12 C -0.022050 -0.004709 0.006764 -0.012729 -0.000313 0.001067 13 C 0.007718 -0.000097 -0.001519 0.003232 0.000060 -0.000275 14 C -0.005563 0.000235 0.000327 0.002729 -0.000011 0.000140 15 C 0.027344 0.000390 -0.022694 -0.076315 0.002461 0.007664 16 C 0.002192 0.001335 -0.000020 -0.001302 0.000003 0.000020 17 C 0.000638 0.002210 -0.000238 0.000359 0.000004 -0.000126 18 C -0.210856 -0.000378 0.024377 -0.003088 -0.002483 -0.001771 19 C -0.000014 0.003168 0.000033 -0.000272 0.000000 0.000008 20 C -0.000004 -0.000079 -0.000009 -0.000122 0.000000 -0.000001 21 C -0.000774 -0.026842 0.000087 -0.001054 -0.000003 0.000021 22 C 0.575653 0.000002 -0.053651 0.023917 0.009833 -0.003216 23 C 0.000063 -0.001432 -0.000005 -0.000085 0.000000 -0.000003 24 C -0.045739 0.000037 -0.032526 -0.162418 0.032394 0.046393 25 C 0.000070 0.418989 0.000001 0.000579 0.000000 -0.000028 26 C 0.043259 -0.000034 0.390704 0.012821 -0.019930 -0.007415 27 C -0.013765 -0.000090 0.010097 0.392646 -0.008271 -0.023753 28 C -0.037371 0.000006 0.010833 -0.039838 0.368445 0.032340 29 C 0.015048 0.000093 -0.015765 0.147552 0.009517 0.346387 30 C 0.008246 0.000012 -0.002629 0.019293 -0.022334 -0.022767 31 C 0.003246 0.000001 0.007481 0.030820 -0.052179 -0.064346 32 H 0.007253 -0.000053 0.000193 0.000313 -0.000013 -0.000023 33 H -0.004405 -0.003259 -0.000415 -0.004443 0.000024 0.000078 34 H 0.006012 0.002898 -0.000995 0.000016 0.000043 -0.000011 35 H -0.000097 -0.000034 -0.000110 -0.005418 0.000013 0.000277 36 H -0.000013 0.000013 -0.000051 0.000021 0.000001 -0.000020 37 H -0.000997 0.000011 0.000654 0.000767 -0.000031 0.000006 38 H -0.000202 -0.004357 0.000083 -0.008146 -0.000009 0.000351 39 H 0.000053 -0.000541 -0.000010 0.001060 0.000000 -0.000046 40 H -0.000003 0.000003 0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000098 0.000000 -0.000030 0.000000 0.000001 42 H -0.000102 0.001687 0.000012 0.000004 0.000000 0.000000 43 H 0.832968 0.000004 -0.036307 0.000900 0.002259 -0.000401 44 H 0.000004 0.640421 -0.000001 0.000097 0.000000 -0.000005 45 H -0.036307 -0.000001 0.673944 -0.003207 -0.014598 0.001876 46 H 0.000900 0.000097 -0.003207 0.693949 0.001594 -0.019067 47 H 0.002259 0.000000 -0.014598 0.001594 0.616217 -0.000821 48 H -0.000401 -0.000005 0.001876 -0.019067 -0.000821 0.615825 Mulliken charges: 1 1 S -0.530072 2 F -0.280512 3 F -0.314484 4 O -0.643704 5 N 0.492575 6 N -0.245481 7 N -0.417736 8 N -0.441280 9 N -0.275425 10 C 0.165783 11 C 0.022541 12 C -0.330932 13 C 0.181865 14 C -0.417398 15 C 1.126648 16 C 0.195747 17 C 0.097402 18 C -0.201107 19 C 0.036128 20 C -0.238025 21 C 0.296262 22 C 0.486961 23 C -0.360654 24 C 0.782854 25 C 0.250353 26 C -0.185505 27 C -0.064257 28 C -0.333127 29 C -0.506493 30 C 0.966499 31 C -0.824652 32 H 0.075049 33 H 0.151872 34 H 0.107507 35 H 0.071858 36 H 0.049955 37 H 0.076738 38 H 0.490757 39 H 0.063127 40 H 0.079770 41 H 0.082949 42 H 0.011472 43 H 0.032747 44 H 0.024479 45 H 0.036422 46 H -0.020962 47 H 0.081297 48 H 0.094189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.530072 2 F -0.280512 3 F -0.314484 4 O -0.152947 5 N 0.492575 6 N -0.245481 7 N -0.417736 8 N -0.441280 9 N -0.275425 10 C 0.165783 11 C 0.097590 12 C -0.071553 13 C 0.181865 14 C -0.218848 15 C 1.126648 16 C 0.195747 17 C 0.160530 18 C -0.201107 19 C 0.115898 20 C -0.155076 21 C 0.307733 22 C 0.519708 23 C -0.360654 24 C 0.782854 25 C 0.274833 26 C -0.149083 27 C -0.085220 28 C -0.251830 29 C -0.412303 30 C 0.966499 31 C -0.824652 Electronic spatial extent (au): = 17341.8052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1240 Y= -3.7759 Z= 5.9253 Tot= 8.6961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -263.1254 YY= -193.4467 ZZ= -167.9823 XY= -5.5728 XZ= 27.7754 YZ= -7.2781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9406 YY= 14.7381 ZZ= 40.2025 XY= -5.5728 XZ= 27.7754 YZ= -7.2781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -619.7454 YYY= 3.9878 ZZZ= -31.3920 XYY= 13.8388 XXY= -166.5496 XXZ= 249.5476 XZZ= -34.0076 YZZ= 13.3583 YYZ= -33.0010 XYZ= 22.7185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26846.8002 YYYY= -2936.8200 ZZZZ= -1949.8097 XXXY= -772.7462 XXXZ= 1763.7263 YYYX= 410.6161 YYYZ= 78.9448 ZZZX= 73.2520 ZZZY= 170.0380 XXYY= -4000.9126 XXZZ= -3502.3243 YYZZ= -802.7816 XXYZ= 80.1594 YYXZ= 70.9107 ZZXY= -41.1533 N-N= 3.102899988702D+03 E-N=-1.041390121663D+04 KE= 1.789335228938D+03 1\1\GINC-JACEK-WORKSTATION\SP\RwB97XD TD-FC\6-311++G(2d,3p)\C22H17F2N5 O1S1\JACOL\21-Jun-2023\0\\# wB97XD/6-311++G(2d,3p) TD=(NStates=10) nos ymm scrf=(cpcm, solvent=methanol)\\Ravuconazole_Conformer3D_COMPOUND_C ID_467825_wB97XD_opt_methanol_UV\\0,1\S,0,0.7631,-1.701512,2.59617\F,0 ,-3.54969,-0.999414,1.766644\F,0,-6.991895,-0.956783,-1.398831\O,0,-0. 814837,0.23635,-1.265762\N,0,-2.119018,2.019102,0.700626\N,0,1.555726, -1.052755,0.249884\N,0,-1.848821,2.725728,-0.42166\N,0,-3.658589,3.572 138,0.623545\N,0,8.633,0.990607,-1.670381\C,0,-1.514117,-0.222423,-0.1 34665\C,0,-0.878742,-1.58094,0.288741\C,0,-1.367022,0.81748,1.00391\C, 0,-2.998758,-0.43302,-0.467686\C,0,-0.818931,-2.561895,-0.886676\C,0,0 .489454,-1.40852,0.897783\C,0,-3.943049,-0.805872,0.487415\C,0,-3.4709 15,-0.247676,-1.767037\C,0,2.658961,-0.984347,1.074872\C,0,-5.286157,- 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1\HF=-1795.3965571\RMSD=5.125e-09\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 2 days 13 hours 55 minutes 56.8 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Wed Jun 21 20:13:09 2023.