Entering Gaussian System, Link 0=g09 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_chloroform_UV.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_chloroform_UV.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-29954.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= 29956. 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 30-Jun-2023 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. %mem=3000mb %chk=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_chloroform_UV.chk ---------------------------------------------------------------------- # wB97XD/6-311++G(2d,3p) TD=(NStates=10) nosymm scrf=(cpcm, solvent=ch loroform) ---------------------------------------------------------------------- 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=7,74=-58/1,2,8,3; 4//1; 5/5=2,38=5,53=7/2; 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_chloroform_UV --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.75786 -1.71031 2.59525 F -3.54984 -0.97828 1.77231 F -6.99317 -0.95201 -1.39207 O -0.81488 0.23013 -1.27133 N -2.11012 2.01735 0.69927 N 1.55325 -1.05671 0.25109 N -1.84284 2.72445 -0.42315 N -3.64995 3.57079 0.62779 N 8.62456 1.00396 -1.66705 C -1.51229 -0.22509 -0.13876 C -0.87997 -1.58551 0.28393 C -1.35844 0.8151 0.99858 C -2.99829 -0.43252 -0.46753 C -0.81699 -2.56277 -0.89436 C 0.48686 -1.41489 0.89594 C -3.9432 -0.79434 0.49084 C -3.47059 -0.25676 -1.76812 C 2.65529 -0.98798 1.07717 C -5.28695 -0.97477 0.21408 C -4.81033 -0.42784 -2.09902 C -3.19381 2.52814 1.30192 C 2.41247 -1.30612 2.38475 C -5.69681 -0.78387 -1.09617 C 3.94964 -0.57473 0.50132 C -2.79307 3.64356 -0.41951 C 5.14811 -0.72309 1.21005 C 3.984 -0.01881 -0.78317 C 6.35223 -0.31679 0.658 C 5.18304 0.38896 -1.34618 C 6.37293 0.24274 -0.62481 C 7.61821 0.66356 -1.20174 H -1.534 -2.00296 1.05463 H -0.30304 1.07707 1.09524 H -1.72175 0.42722 1.94918 H -0.15481 -2.17641 -1.66981 H -1.81169 -2.71279 -1.32077 H -0.43624 -3.52955 -0.55677 H -1.00526 1.17859 -1.36986 H -2.75604 0.01502 -2.53525 H -5.98459 -1.25213 0.99382 H -5.16488 -0.28901 -3.11298 H -3.60188 2.11768 2.21415 H 3.09682 -1.31276 3.22001 H -2.86259 4.39058 -1.19684 H 5.14972 -1.17084 2.1977 H 3.05671 0.09063 -1.33293 H 7.2762 -0.43627 1.21214 H 5.20201 0.82117 -2.3402 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757858 -1.710312 2.595254 2 9 0 -3.549842 -0.978279 1.772311 3 9 0 -6.993174 -0.952012 -1.392068 4 8 0 -0.814880 0.230128 -1.271328 5 7 0 -2.110123 2.017345 0.699267 6 7 0 1.553254 -1.056709 0.251088 7 7 0 -1.842835 2.724452 -0.423145 8 7 0 -3.649951 3.570787 0.627786 9 7 0 8.624555 1.003962 -1.667045 10 6 0 -1.512285 -0.225089 -0.138757 11 6 0 -0.879970 -1.585511 0.283925 12 6 0 -1.358443 0.815102 0.998578 13 6 0 -2.998291 -0.432516 -0.467530 14 6 0 -0.816991 -2.562774 -0.894355 15 6 0 0.486863 -1.414890 0.895935 16 6 0 -3.943201 -0.794335 0.490837 17 6 0 -3.470589 -0.256757 -1.768122 18 6 0 2.655287 -0.987980 1.077173 19 6 0 -5.286949 -0.974772 0.214081 20 6 0 -4.810325 -0.427842 -2.099024 21 6 0 -3.193806 2.528141 1.301918 22 6 0 2.412470 -1.306118 2.384752 23 6 0 -5.696810 -0.783866 -1.096166 24 6 0 3.949637 -0.574726 0.501317 25 6 0 -2.793069 3.643559 -0.419509 26 6 0 5.148112 -0.723085 1.210053 27 6 0 3.983998 -0.018811 -0.783167 28 6 0 6.352229 -0.316786 0.657999 29 6 0 5.183037 0.388955 -1.346184 30 6 0 6.372929 0.242742 -0.624809 31 6 0 7.618208 0.663561 -1.201743 32 1 0 -1.533995 -2.002959 1.054627 33 1 0 -0.303040 1.077068 1.095238 34 1 0 -1.721752 0.427221 1.949176 35 1 0 -0.154809 -2.176411 -1.669812 36 1 0 -1.811687 -2.712792 -1.320770 37 1 0 -0.436237 -3.529545 -0.556765 38 1 0 -1.005262 1.178590 -1.369864 39 1 0 -2.756043 0.015022 -2.535245 40 1 0 -5.984594 -1.252126 0.993817 41 1 0 -5.164884 -0.289011 -3.112982 42 1 0 -3.601880 2.117681 2.214147 43 1 0 3.096822 -1.312760 3.220014 44 1 0 -2.862587 4.390581 -1.196835 45 1 0 5.149717 -1.170841 2.197699 46 1 0 3.056714 0.090630 -1.332932 47 1 0 7.276201 -0.436273 1.212137 48 1 0 5.202010 0.821173 -2.340201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446278 0.000000 3 F 8.749414 4.676593 0.000000 4 O 4.603180 4.266615 6.291530 0.000000 5 N 5.071046 3.492560 6.085635 2.958892 0.000000 6 N 2.560267 5.325585 8.703583 3.095442 4.803228 7 N 5.961667 4.630779 6.401655 2.828031 1.353238 8 N 7.154699 4.691904 5.976007 4.775381 2.188461 9 N 9.349834 12.805249 15.742138 9.479364 11.039008 10 C 3.851526 2.893288 5.669158 1.405814 2.467429 11 C 2.835542 3.116447 6.370364 2.391567 3.829668 12 C 3.661396 2.935491 6.370877 2.406269 1.449137 13 C 5.012192 2.370433 4.133248 2.419188 2.855184 14 C 3.922271 4.134030 6.402149 2.818229 5.018895 15 C 1.745966 4.153751 7.835826 3.016231 4.308509 16 C 5.231399 1.353049 3.587831 3.733784 3.362910 17 C 6.247530 3.614075 3.610180 2.745296 3.620831 18 C 2.535068 6.243952 9.959480 4.363634 5.646585 19 C 6.538402 2.333588 2.343381 4.863910 4.390944 20 C 7.394974 4.108410 2.353587 4.132988 4.593524 21 C 5.937411 3.555701 5.814140 4.190674 1.341070 22 C 1.716224 6.002643 10.141790 5.112999 5.860044 23 C 7.493172 3.588235 1.340295 4.989199 4.892309 24 C 3.982660 7.617117 11.111812 5.146910 6.593839 25 C 7.096606 5.170896 6.301272 4.036129 2.088695 26 C 4.708262 8.719843 12.419109 6.528640 7.775142 27 C 4.968187 8.013101 11.033582 4.830062 6.594077 28 C 6.082093 9.986505 13.516881 7.442370 8.778455 29 C 6.286817 9.373234 12.249915 6.000486 7.747626 30 C 6.761083 10.280976 13.441311 7.216838 8.767244 31 C 8.192488 11.673302 14.701659 8.444506 10.004349 32 H 2.777006 2.372484 6.073997 3.303615 4.076892 33 H 3.338419 3.901872 7.420360 2.565136 2.075202 34 H 3.336904 2.312709 6.391720 3.351553 2.059514 35 H 4.386456 4.980962 6.952664 2.527036 5.198401 36 H 4.789861 3.949287 5.472955 3.107547 5.152068 37 H 3.830234 4.650601 7.094704 3.845661 5.928533 38 H 5.213109 4.582601 6.355710 0.972386 2.491090 39 H 6.453394 4.491303 4.493917 2.326343 3.858572 40 H 6.945156 2.570810 2.607633 5.835572 5.078162 41 H 8.347630 5.191295 2.596875 4.752234 5.402230 42 H 5.814300 3.127762 5.824833 4.845489 2.128443 43 H 2.453391 6.810717 11.099976 6.152566 6.675031 44 H 8.044157 6.173557 6.755973 4.637674 3.129481 45 H 4.442691 8.712081 12.664285 7.040829 8.069393 46 H 4.894770 7.377783 10.104002 3.874596 5.876927 47 H 6.784172 10.854067 14.514232 8.489834 9.715264 48 H 7.107575 9.835939 12.359840 6.139608 8.008526 6 7 8 9 10 6 N 0.000000 7 N 5.126908 0.000000 8 N 6.973447 2.255306 0.000000 9 N 7.611104 10.680526 12.748268 0.000000 10 C 3.200172 2.981599 4.423333 10.324813 0.000000 11 C 2.490239 4.472453 5.863313 10.042293 1.558599 12 C 3.541242 2.429310 3.603095 10.334479 1.548934 13 C 4.650010 3.362067 4.201287 11.772547 1.536012 14 C 3.032875 5.406399 6.925543 10.122324 2.553259 15 C 1.296654 4.929667 6.483989 8.868018 2.546136 16 C 5.507934 4.198662 4.377104 12.877842 2.574836 17 C 5.473219 3.653239 4.519141 12.161091 2.547702 18 C 1.378991 6.022143 7.793608 6.865182 4.407850 19 C 6.840794 5.094334 4.849023 14.176881 3.864532 20 C 6.812756 4.642362 4.977047 13.517865 3.841982 21 C 6.040693 2.199887 1.322737 12.280534 3.533176 22 C 2.313651 6.499031 7.976470 7.768110 4.789616 23 C 7.379225 5.254938 5.111227 14.443813 4.328870 24 C 2.457147 6.729928 8.657656 5.389704 5.510402 25 C 6.436827 1.322012 1.355127 11.784989 4.084809 26 C 3.735495 7.964056 9.807257 4.831774 6.813822 27 C 2.838209 6.450356 8.552963 4.833433 5.537774 28 C 4.872702 8.807785 10.731158 3.509084 7.905303 29 C 4.220965 7.461195 9.593867 3.510731 6.830978 30 C 5.068041 8.584773 10.634989 2.595290 7.914020 31 C 6.469445 9.714156 11.780091 1.159790 9.235017 32 H 3.327487 4.962621 5.977132 10.938245 2.141368 33 H 2.951512 2.718516 4.199876 9.345454 2.163476 34 H 3.976332 3.304518 3.917401 10.975234 2.197464 35 H 2.803760 5.331235 7.108112 9.337666 2.827460 36 H 4.066470 5.510928 6.830772 11.083741 2.770463 37 H 3.274999 6.411618 7.883263 10.192319 3.500291 38 H 3.764313 1.996871 4.087492 9.635984 1.934686 39 H 5.242356 3.554705 4.842241 11.456430 2.710672 40 H 7.576872 5.913977 5.370757 15.019899 4.726423 41 H 7.552464 5.229932 5.584479 13.925198 4.710794 42 H 6.364413 3.227649 2.151829 12.875936 3.923154 43 H 3.355993 7.346557 8.722822 7.733458 5.805880 44 H 7.160244 2.101065 2.149708 11.985187 4.924150 45 H 4.091072 8.422465 10.118390 5.633872 7.122903 46 H 2.466961 5.636516 7.806104 5.652138 4.733021 47 H 5.836153 9.788828 11.652416 3.490276 8.894212 48 H 4.853312 7.545026 9.732756 3.492902 7.143023 11 12 13 14 15 11 C 0.000000 12 C 2.550021 0.000000 13 C 2.526137 2.528858 0.000000 14 C 1.532107 3.909784 3.078676 0.000000 15 C 1.507282 2.896300 3.869159 2.494556 0.000000 16 C 3.170514 3.086918 1.393641 3.849587 4.491621 17 C 3.561993 3.642070 1.394810 3.622536 4.909165 18 C 3.672101 4.400831 5.887070 4.292274 2.217467 19 C 4.449645 4.387738 2.448794 4.871438 5.830569 20 C 4.739866 4.801618 2.438291 4.685710 6.164758 21 C 4.828279 2.528849 3.454658 6.032436 5.409218 22 C 3.915571 4.543219 6.178594 4.770864 2.436467 23 C 5.074370 5.076030 2.792962 5.197872 6.527210 24 C 4.939033 5.509501 7.016594 5.349858 3.585025 25 C 5.612303 3.474089 4.081520 6.530615 6.170596 26 C 6.159486 6.689245 8.322415 6.587522 4.722765 27 C 5.220289 5.693128 7.001653 5.434483 4.122908 28 C 7.352163 7.800745 9.418728 7.671504 5.972015 29 C 6.581476 6.962074 8.269279 6.702029 5.507722 30 C 7.534776 7.920675 9.396833 7.722598 6.301284 31 C 8.915412 9.243627 10.698154 9.036388 7.718568 32 H 1.093615 2.824080 2.631998 2.150818 2.110658 33 H 2.842605 1.091716 3.462003 4.179842 2.621740 34 H 2.744585 1.089074 2.865164 4.224255 3.062788 35 H 2.166128 4.185474 3.545707 1.090456 2.752220 36 H 2.171153 4.246274 2.708451 1.092591 3.446979 37 H 2.164007 4.705902 4.020407 1.092514 2.726576 38 H 3.223503 2.422061 2.716990 3.776157 3.753188 39 H 3.745541 3.883467 2.129418 3.619043 4.932959 40 H 5.164521 5.067024 3.424223 5.655715 6.474243 41 H 5.619642 5.710778 3.422446 5.384838 7.020061 42 H 4.984795 2.864844 3.749562 6.270969 5.561885 43 H 4.950746 5.414052 7.177967 5.814508 3.496235 44 H 6.468160 4.457167 4.879812 7.254316 7.021538 45 H 6.339685 6.909270 8.604569 6.862935 4.847304 46 H 4.573965 5.045236 6.138867 4.715771 3.720023 47 H 8.288875 8.727464 10.410883 8.628967 6.866789 48 H 7.047599 7.361184 8.504327 7.054781 6.140453 16 17 18 19 20 16 C 0.000000 17 C 2.369651 0.000000 18 C 6.627317 6.793876 0.000000 19 C 1.383767 2.782775 7.989006 0.000000 20 C 2.755649 1.390561 8.132487 2.424202 0.000000 21 C 3.501184 4.154204 6.828287 4.223155 4.787210 22 C 6.651570 7.277218 1.367456 8.006413 8.546601 23 C 2.365128 2.384414 8.632647 1.386066 1.385039 24 C 7.895900 7.766029 1.475714 9.249706 9.138943 25 C 4.674017 4.182135 7.305874 5.286762 4.844213 26 C 9.119996 9.130662 2.510379 10.485505 10.497982 27 C 8.066288 7.523139 2.483068 9.373304 8.901624 28 C 10.307855 10.118173 3.780686 11.666211 11.498527 29 C 9.384191 8.687935 3.762729 10.673087 10.054910 30 C 10.427978 9.922273 4.269928 11.753248 11.299919 31 C 11.775248 11.141328 5.705404 13.085556 12.508585 32 H 2.753707 3.842854 4.310542 3.980999 4.812572 33 H 4.137417 4.473398 3.607832 5.461303 5.725704 34 H 2.924686 4.164680 4.682057 4.205564 5.163171 35 H 4.574981 3.832641 4.105476 5.597486 4.991547 36 H 3.392013 2.997363 5.355274 4.177790 3.849481 37 H 4.569206 4.624480 4.322826 5.536287 5.579585 38 H 3.998265 2.880394 4.907304 5.047642 4.194139 39 H 3.349862 1.083013 6.583166 3.865743 2.146274 40 H 2.151708 3.865137 8.644320 1.082415 3.409401 41 H 3.838668 2.163406 8.899496 3.399193 1.083096 42 H 3.400902 4.638282 7.077427 4.050060 5.152036 43 H 7.568295 8.314297 2.211832 8.912771 9.570696 44 H 5.558715 4.721630 8.034113 6.054356 5.274925 45 H 9.259389 9.532731 2.740656 10.625308 10.872733 46 H 7.287531 6.551012 2.670796 8.552488 7.921238 47 H 11.248265 11.153818 4.655689 12.614231 12.531878 48 H 9.708735 8.758035 4.630041 10.943858 10.092822 21 22 23 24 25 21 C 0.000000 22 C 6.877820 0.000000 23 C 4.794291 8.840247 0.000000 24 C 7.829273 2.538729 9.780063 0.000000 25 C 2.089990 7.711084 5.337759 8.006618 0.000000 26 C 8.953575 3.033741 11.087591 1.400235 9.207899 27 C 7.896544 3.763319 9.716034 1.400043 7.711928 28 C 9.981735 4.413859 12.185015 2.421473 10.024063 29 C 9.042127 4.946635 10.945734 2.421408 8.664262 30 C 10.022861 5.209766 12.122487 2.794415 9.778713 31 C 11.253649 6.621351 13.393875 4.229915 10.857576 32 H 4.831873 4.222488 4.841604 5.693525 5.970051 33 H 3.241120 3.836198 6.112126 4.600699 3.883501 34 H 2.645704 4.503996 5.151886 5.938421 4.135604 35 H 6.340307 4.877276 5.742998 4.911789 6.511200 36 H 6.021306 5.792506 4.343430 6.409694 6.494504 37 H 6.910459 4.659537 5.958467 5.393179 7.551617 38 H 3.708023 5.652593 5.092815 5.579109 3.189906 39 H 4.607735 7.257087 3.370057 7.384758 4.200475 40 H 4.708911 8.511657 2.161045 9.969472 6.012575 41 H 5.595787 9.416787 2.143682 9.809143 5.324041 42 H 1.080353 6.922710 4.875026 8.198064 3.149385 43 H 7.616010 1.079835 9.810051 2.943349 8.514813 44 H 3.134032 8.550226 5.900666 8.599092 1.080329 45 H 9.170565 2.746964 11.342242 2.161772 9.649667 46 H 7.207836 4.023323 8.800283 2.145805 6.904897 47 H 10.881951 5.078143 13.181354 3.404477 10.986241 48 H 9.309592 5.884903 11.086390 3.404585 8.693458 26 27 28 29 30 26 C 0.000000 27 C 2.413315 0.000000 28 C 1.385547 2.788237 0.000000 29 C 2.787867 1.385985 2.425248 0.000000 30 C 2.408260 2.408418 1.399677 1.399144 0.000000 31 C 3.720339 3.721333 2.454063 2.454858 1.435500 32 H 6.805350 6.145126 8.074220 7.523541 8.389465 33 H 5.741846 4.807083 6.813708 6.044095 6.944294 34 H 7.004608 6.341942 8.210350 7.650946 8.496075 35 H 6.206992 4.750905 7.156707 5.931141 7.039581 36 H 7.668298 6.413775 8.735325 7.651643 8.729690 37 H 6.494830 5.649335 7.607939 6.895946 7.784569 38 H 6.938037 5.164368 7.776956 6.238520 7.474531 39 H 8.777683 6.964128 9.657511 8.036335 9.329510 40 H 11.147367 10.200567 12.376786 11.527564 12.552408 41 H 11.190842 9.444739 12.118785 10.519538 11.815028 42 H 9.254216 8.431728 10.364966 9.635311 10.539065 43 H 2.931800 4.299633 4.260699 5.300782 5.285369 44 H 9.803774 8.154115 10.512495 8.987067 10.140342 45 H 1.084404 3.401711 2.132163 3.872103 3.385412 46 H 3.391585 1.083547 3.871720 2.147190 3.394386 47 H 2.147330 3.872223 1.084007 3.406955 2.156695 48 H 3.871943 2.147902 3.406928 1.084086 2.155969 31 32 33 34 35 31 C 0.000000 32 H 9.796140 0.000000 33 H 8.257922 3.317147 0.000000 34 H 9.859970 2.596391 1.778835 0.000000 35 H 8.288807 3.058563 4.272306 4.725599 0.000000 36 H 10.016828 2.494692 4.740902 4.534349 1.776170 37 H 9.103418 2.476312 4.895686 4.856777 1.774555 38 H 8.640472 4.034844 2.565180 3.477634 3.474086 39 H 10.479691 4.295676 4.508389 4.620573 3.509668 40 H 13.911382 4.513898 6.141294 4.680250 6.475771 41 H 12.960234 5.787049 6.573645 6.163894 5.544896 42 H 11.818339 4.753978 3.635544 2.542193 6.738447 43 H 6.625761 5.158463 4.667442 5.278373 5.935436 44 H 11.123748 6.907358 4.773285 5.187207 7.119070 45 H 4.584178 6.831621 6.000090 7.059225 6.641296 46 H 4.599205 5.581950 4.261105 5.806829 3.945484 47 H 2.674588 8.949797 7.729732 9.069289 8.158040 48 H 2.675620 8.054461 6.494097 8.154289 6.174985 36 37 38 39 40 36 H 0.000000 37 H 1.772753 0.000000 38 H 3.974366 4.811596 0.000000 39 H 3.131729 4.675451 2.403588 0.000000 40 H 4.990392 6.194773 6.024045 4.948079 0.000000 41 H 4.508954 6.276576 4.742865 2.495743 4.297128 42 H 6.247711 7.042046 4.524318 5.262446 4.303734 43 H 6.831711 5.626784 6.640851 8.315169 9.350494 44 H 7.181759 8.308144 3.714362 4.576921 6.810729 45 H 7.950999 6.659838 7.492069 9.290214 11.199501 46 H 5.617887 5.090070 4.205314 5.936280 9.431967 47 H 9.705043 8.495825 8.823669 10.718790 13.287662 48 H 7.919602 7.341609 6.292815 8.001158 11.855562 41 42 43 44 45 41 H 0.000000 42 H 6.050905 0.000000 43 H 10.459956 7.592911 0.000000 44 H 5.556147 4.165024 9.356880 0.000000 45 H 11.634945 9.349069 2.297748 10.327114 0.000000 46 H 8.420652 7.812015 4.764497 7.317529 4.293871 47 H 13.172279 11.218705 4.718793 11.484628 2.456187 48 H 10.454769 9.996574 6.316762 8.893013 4.956147 46 47 48 46 H 0.000000 47 H 4.955711 0.000000 48 H 2.480036 4.301458 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): 0.2833310 0.0628123 0.0597447 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 3103.7620450199 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 = 3103.7199009751 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1066 RedAO= T EigKep= 1.28D-06 NBF= 1066 NBsUse= 1059 1.00D-06 EigRej= 7.16D-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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2292 1831. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3690 3597. Error on total polarization charges = 0.01628 SCF Done: E(RwB97XD) = -1795.39203513 A.U. after 16 cycles NFock= 16 Conv=0.62D-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 0.12968343D+03 Would need an additional 970929500000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2292 1831. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3690 3597. 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 7 New state 6 was old state 14 New state 7 was old state 21 New state 8 was old state 20 New state 9 was old state 8 New state 10 was old state 36 Iteration 2 Dimension 60 NMult 40 NNew 20 New state 4 was old state 7 New state 5 was old state 4 New state 6 was old state 5 New state 7 was old state 6 New state 8 was old state 9 New state 9 was old state 10 New state 10 was old state 8 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 180 NMult 178 NNew 2 *********************************************************************** 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 2.2147 0.7322 -1.2679 7.0484 0.7779 2 -0.6740 -0.0040 -0.2099 0.4983 0.0599 3 1.2300 0.1745 0.1178 1.5573 0.2014 4 -0.1827 0.0106 -0.2565 0.0993 0.0131 5 0.0271 0.0529 0.0278 0.0043 0.0006 6 -0.2841 0.1032 -0.1689 0.1198 0.0170 7 -0.8713 -0.3340 0.4471 1.0707 0.1537 8 -0.9974 0.3754 -1.0715 2.2838 0.3347 9 -0.2784 0.0962 -0.6249 0.4773 0.0705 10 -0.2932 -0.1204 0.0793 0.1067 0.0160 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.3663 -0.1209 0.2101 0.1929 0.7769 2 0.1209 0.0008 0.0378 0.0161 0.0594 3 -0.2387 -0.0336 -0.0245 0.0587 0.2018 4 0.0364 -0.0023 0.0524 0.0041 0.0137 5 -0.0054 -0.0107 -0.0058 0.0002 0.0006 6 0.0594 -0.0188 0.0367 0.0052 0.0164 7 0.1881 0.0723 -0.0966 0.0499 0.1545 8 0.2203 -0.0843 0.2358 0.1112 0.3373 9 0.0619 -0.0205 0.1390 0.0236 0.0709 10 0.0650 0.0271 -0.0180 0.0053 0.0157 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.1390 -1.8057 -1.3040 2 -0.1088 0.1815 0.2739 3 0.3346 -1.2247 -0.9961 4 -0.0508 0.0701 -0.0277 5 -0.7682 -0.1537 0.0014 6 0.2229 -0.3375 -0.3469 7 -0.0232 1.3421 0.9546 8 -0.5263 -2.6823 -0.5930 9 0.6288 -1.2723 -0.3547 10 0.0875 0.3983 0.2160 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -5.9194 0.3112 0.6695 -0.7832 1.4179 -0.3701 2 1.4203 -0.0524 0.0539 -0.0445 0.1700 -0.0730 3 -0.9758 0.1290 -0.6653 -0.3449 1.0206 0.4396 4 -0.7078 0.0917 -0.1537 -0.0735 -0.4650 -0.0403 5 -0.3522 -0.0198 0.0296 -0.0400 0.0031 0.1849 6 0.6616 0.0846 -0.0017 -0.0701 0.2620 -0.0511 7 2.2210 -0.1384 0.0860 0.5801 -1.1110 0.0034 8 2.1671 0.0698 0.2240 -0.7383 1.8423 -0.1517 9 1.3942 -0.0316 0.1202 -0.2838 1.0722 -0.2565 10 -1.1165 0.2060 -0.0208 -0.2405 -0.2626 0.0782 <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 -104.2022 164.7203 -80.6915 -6.7245 90.28 2 17.0415 -19.4800 -7.9501 -3.4628 93.46 3 197.5512 -307.7994 58.1817 -17.3555 92.09 4 -11.6891 -1.6269 0.9600 -4.1187 126.61 5 3.3628 5.1802 12.0043 6.8491 56.16 6 -6.7397 0.0748 29.3779 7.5710 79.77 7 47.9535 -65.4941 19.2121 0.5572 89.92 8 108.7683 -185.1752 -18.8290 -31.7453 91.82 9 -65.0821 21.0676 94.0412 16.6755 86.00 10 28.9485 4.0697 6.7533 13.2572 67.92 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) 1 217.7071 934.9191 -1169.1056 -5.4931 2 -51.8412 0.5095 40.6521 -3.5599 3 -291.0652 151.1078 82.9514 -19.0020 4 -6.5588 -0.5254 -5.0170 -4.0337 5 14.7370 5.7523 -0.0270 6.8208 6 44.7751 24.6283 -41.4179 9.3285 7 -14.3241 317.0023 -301.8390 0.2797 8 -371.2035 712.0111 -449.3140 -36.1688 9 123.7853 86.5776 -156.7569 17.8687 10 18.1472 33.8953 -12.1148 13.3092 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.8113 -0.0885 -0.2663 1.1661 0.7774 2 -0.0815 0.0000 -0.0079 0.0894 0.0596 3 -0.2936 -0.0059 -0.0029 0.3023 0.2016 4 -0.0067 0.0000 -0.0134 0.0201 0.0134 5 -0.0001 -0.0006 -0.0002 0.0009 0.0006 6 -0.0169 -0.0019 -0.0062 0.0250 0.0167 7 -0.1639 -0.0242 -0.0432 0.2312 0.1541 8 -0.2198 -0.0316 -0.2526 0.5040 0.3360 9 -0.0172 -0.0020 -0.0868 0.1060 0.0707 10 -0.0191 -0.0033 -0.0014 0.0238 0.0158 Excitation energies and oscillator strengths: Excited state symmetry could not be determined. Excited State 1: Singlet-?Sym 4.5049 eV 275.22 nm f=0.7779 =0.000 113 -> 114 0.68004 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -1795.22648157 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 4.9048 eV 252.78 nm f=0.0599 =0.000 110 -> 114 0.48690 113 -> 115 -0.38746 113 -> 118 -0.20647 Excited state symmetry could not be determined. Excited State 3: Singlet-?Sym 5.2778 eV 234.92 nm f=0.2014 =0.000 106 -> 114 -0.12218 107 -> 115 0.11441 110 -> 114 0.26117 113 -> 115 0.50308 113 -> 118 -0.22259 113 -> 120 0.19210 113 -> 121 -0.10473 Excited state symmetry could not be determined. Excited State 4: Singlet-?Sym 5.3874 eV 230.14 nm f=0.0131 =0.000 111 -> 115 0.10753 111 -> 118 -0.16771 111 -> 120 -0.19115 111 -> 121 0.17003 112 -> 116 0.53028 112 -> 117 0.12089 113 -> 116 0.10597 Excited state symmetry could not be determined. Excited State 5: Singlet-?Sym 5.4609 eV 227.04 nm f=0.0006 =0.000 105 -> 114 0.13805 105 -> 115 -0.13585 108 -> 114 0.33744 108 -> 115 -0.33303 108 -> 118 0.14768 108 -> 120 -0.14536 109 -> 114 0.21293 109 -> 115 -0.21457 Excited state symmetry could not be determined. Excited State 6: Singlet-?Sym 5.7997 eV 213.78 nm f=0.0170 =0.000 106 -> 126 0.10354 113 -> 117 0.12807 113 -> 118 0.16241 113 -> 119 -0.22627 113 -> 123 -0.19481 113 -> 125 -0.10527 113 -> 126 0.32610 113 -> 127 0.19382 113 -> 128 0.10713 113 -> 129 0.12176 113 -> 131 0.16845 113 -> 134 -0.14497 Excited state symmetry could not be determined. Excited State 7: Singlet-?Sym 5.8597 eV 211.59 nm f=0.1537 =0.000 106 -> 115 0.18196 107 -> 114 0.45613 109 -> 114 -0.23151 110 -> 114 -0.17004 111 -> 114 0.13825 112 -> 114 0.16217 113 -> 118 -0.16532 Excited state symmetry could not be determined. Excited State 8: Singlet-?Sym 5.9822 eV 207.26 nm f=0.3347 =0.000 107 -> 114 0.17075 108 -> 115 -0.15417 109 -> 114 -0.17735 110 -> 114 0.31782 112 -> 115 -0.10786 113 -> 115 0.14451 113 -> 116 0.12059 113 -> 117 -0.15101 113 -> 118 0.32874 113 -> 120 -0.13823 Excited state symmetry could not be determined. Excited State 9: Singlet-?Sym 6.0280 eV 205.68 nm f=0.0705 =0.000 105 -> 114 0.13350 107 -> 114 0.12443 108 -> 114 0.38449 108 -> 115 0.23318 109 -> 114 0.15875 109 -> 115 0.17249 110 -> 114 0.11623 113 -> 118 0.16326 Excited state symmetry could not be determined. Excited State 10: Singlet-?Sym 6.1024 eV 203.17 nm f=0.0160 =0.000 109 -> 116 0.11871 111 -> 116 0.38684 112 -> 115 -0.16877 112 -> 117 -0.13879 112 -> 118 0.25188 112 -> 119 -0.11304 112 -> 120 0.25570 112 -> 121 -0.22443 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.06712 -24.84475 -24.83711 -19.25997 -14.54113 Alpha occ. eigenvalues -- -14.47920 -14.44649 -14.44486 -14.44292 -10.39846 Alpha occ. eigenvalues -- -10.39423 -10.38309 -10.36919 -10.36878 -10.35008 Alpha occ. eigenvalues -- -10.34872 -10.34241 -10.34220 -10.34038 -10.33082 Alpha occ. eigenvalues -- -10.32792 -10.32257 -10.31918 -10.31858 -10.31800 Alpha occ. eigenvalues -- -10.31332 -10.31295 -10.31144 -10.30663 -10.30661 Alpha occ. eigenvalues -- -10.27988 -8.10700 -6.05505 -6.05149 -6.04860 Alpha occ. eigenvalues -- -1.35796 -1.35280 -1.20993 -1.15352 -1.08859 Alpha occ. eigenvalues -- -1.02843 -1.02497 -0.99371 -0.99111 -0.96638 Alpha occ. eigenvalues -- -0.93682 -0.91619 -0.90911 -0.88326 -0.87651 Alpha occ. eigenvalues -- -0.87490 -0.85467 -0.83661 -0.78060 -0.76307 Alpha occ. eigenvalues -- -0.74772 -0.74488 -0.74329 -0.73244 -0.71188 Alpha occ. eigenvalues -- -0.70601 -0.69106 -0.67611 -0.66232 -0.65026 Alpha occ. eigenvalues -- -0.64551 -0.64006 -0.62708 -0.61845 -0.60134 Alpha occ. eigenvalues -- -0.59919 -0.59122 -0.58003 -0.57652 -0.57494 Alpha occ. eigenvalues -- -0.56473 -0.55725 -0.54940 -0.54859 -0.53874 Alpha occ. eigenvalues -- -0.53606 -0.53382 -0.53052 -0.52663 -0.52062 Alpha occ. eigenvalues -- -0.51082 -0.50191 -0.49787 -0.49235 -0.48680 Alpha occ. eigenvalues -- -0.47528 -0.47203 -0.46761 -0.46230 -0.45997 Alpha occ. eigenvalues -- -0.45858 -0.45616 -0.45113 -0.44784 -0.44044 Alpha occ. eigenvalues -- -0.42989 -0.42344 -0.39808 -0.39023 -0.38515 Alpha occ. eigenvalues -- -0.38430 -0.37130 -0.36730 -0.36301 -0.35707 Alpha occ. eigenvalues -- -0.35155 -0.33781 -0.31033 Alpha virt. eigenvalues -- -0.01337 0.02234 0.03226 0.03597 0.03800 Alpha virt. eigenvalues -- 0.04156 0.04509 0.04600 0.04872 0.05237 Alpha virt. eigenvalues -- 0.05331 0.05614 0.05922 0.06553 0.06847 Alpha virt. eigenvalues -- 0.07162 0.07269 0.07597 0.08119 0.08724 Alpha virt. eigenvalues -- 0.08815 0.09069 0.09157 0.09228 0.09559 Alpha virt. eigenvalues -- 0.10024 0.10263 0.10722 0.10764 0.11041 Alpha virt. eigenvalues -- 0.11326 0.11697 0.11913 0.12521 0.12615 Alpha virt. eigenvalues -- 0.13156 0.13395 0.13697 0.14057 0.14285 Alpha virt. eigenvalues -- 0.14378 0.14799 0.15022 0.15317 0.15495 Alpha virt. eigenvalues -- 0.15627 0.15964 0.16101 0.16410 0.16447 Alpha virt. eigenvalues -- 0.16756 0.16854 0.17007 0.17091 0.17288 Alpha virt. eigenvalues -- 0.17456 0.17881 0.18000 0.18313 0.18494 Alpha virt. eigenvalues -- 0.18673 0.18983 0.19185 0.19231 0.19355 Alpha virt. eigenvalues -- 0.19647 0.19794 0.20048 0.20103 0.20556 Alpha virt. eigenvalues -- 0.20625 0.20975 0.20997 0.21330 0.21608 Alpha virt. eigenvalues -- 0.21832 0.22057 0.22360 0.22432 0.22615 Alpha virt. eigenvalues -- 0.22895 0.23144 0.23438 0.23844 0.23898 Alpha virt. eigenvalues -- 0.24129 0.24397 0.24411 0.24635 0.24713 Alpha virt. eigenvalues -- 0.25077 0.25359 0.25509 0.25602 0.26241 Alpha virt. eigenvalues -- 0.26391 0.26473 0.26600 0.27091 0.27336 Alpha virt. eigenvalues -- 0.27743 0.27876 0.28064 0.28269 0.28683 Alpha virt. eigenvalues -- 0.28822 0.29299 0.29449 0.29634 0.29652 Alpha virt. eigenvalues -- 0.29928 0.29954 0.30125 0.30394 0.30749 Alpha virt. eigenvalues -- 0.30867 0.31269 0.31398 0.31723 0.31864 Alpha virt. eigenvalues -- 0.32158 0.32377 0.32614 0.32683 0.32848 Alpha virt. eigenvalues -- 0.33006 0.33236 0.33551 0.33885 0.33929 Alpha virt. eigenvalues -- 0.34034 0.34227 0.34374 0.34619 0.34832 Alpha virt. eigenvalues -- 0.35196 0.35395 0.35683 0.35934 0.36305 Alpha virt. eigenvalues -- 0.36369 0.36614 0.36870 0.37203 0.37302 Alpha virt. eigenvalues -- 0.37587 0.37842 0.38252 0.38696 0.38992 Alpha virt. eigenvalues -- 0.39336 0.39581 0.40089 0.40536 0.40775 Alpha virt. eigenvalues -- 0.40988 0.41083 0.41261 0.41639 0.42149 Alpha virt. eigenvalues -- 0.42251 0.42485 0.42912 0.43403 0.43682 Alpha virt. eigenvalues -- 0.43902 0.44292 0.44484 0.44551 0.45052 Alpha virt. eigenvalues -- 0.45355 0.45843 0.45897 0.46131 0.46547 Alpha virt. eigenvalues -- 0.46975 0.47477 0.47651 0.47894 0.48119 Alpha virt. eigenvalues -- 0.48303 0.48786 0.48950 0.49461 0.49674 Alpha virt. eigenvalues -- 0.50171 0.50453 0.50879 0.50957 0.51245 Alpha virt. eigenvalues -- 0.51768 0.52001 0.52571 0.52820 0.53124 Alpha virt. eigenvalues -- 0.53267 0.53325 0.53688 0.54363 0.54855 Alpha virt. eigenvalues -- 0.54953 0.55286 0.55493 0.55948 0.56186 Alpha virt. eigenvalues -- 0.56794 0.57100 0.57333 0.57691 0.58301 Alpha virt. eigenvalues -- 0.58531 0.59051 0.59419 0.59763 0.60108 Alpha virt. eigenvalues -- 0.60552 0.60738 0.61253 0.61587 0.62020 Alpha virt. eigenvalues -- 0.62506 0.62819 0.63114 0.63247 0.63856 Alpha virt. eigenvalues -- 0.64252 0.64325 0.64574 0.65265 0.65837 Alpha virt. eigenvalues -- 0.65932 0.66228 0.66400 0.66629 0.67078 Alpha virt. eigenvalues -- 0.67441 0.67691 0.68165 0.68494 0.68729 Alpha virt. eigenvalues -- 0.69024 0.69497 0.69786 0.69882 0.70389 Alpha virt. eigenvalues -- 0.70851 0.71114 0.71310 0.71380 0.71808 Alpha virt. eigenvalues -- 0.72608 0.72790 0.73061 0.73293 0.73679 Alpha virt. eigenvalues -- 0.73811 0.74953 0.75165 0.75254 0.75654 Alpha virt. eigenvalues -- 0.75905 0.76169 0.76680 0.76733 0.77189 Alpha virt. eigenvalues -- 0.77380 0.77618 0.77986 0.78516 0.78836 Alpha virt. eigenvalues -- 0.79010 0.79303 0.79732 0.79832 0.80564 Alpha virt. eigenvalues -- 0.80902 0.81310 0.81423 0.81533 0.82187 Alpha virt. eigenvalues -- 0.82573 0.82646 0.83113 0.83354 0.83550 Alpha virt. eigenvalues -- 0.83992 0.84075 0.84207 0.84743 0.84895 Alpha virt. eigenvalues -- 0.85314 0.85601 0.85778 0.86355 0.86563 Alpha virt. eigenvalues -- 0.86992 0.87358 0.87819 0.88426 0.88605 Alpha virt. eigenvalues -- 0.88795 0.89183 0.89668 0.90146 0.90375 Alpha virt. eigenvalues -- 0.90756 0.90864 0.91122 0.91224 0.92023 Alpha virt. eigenvalues -- 0.92409 0.92799 0.92973 0.93807 0.93925 Alpha virt. eigenvalues -- 0.94053 0.94600 0.95313 0.95357 0.95727 Alpha virt. eigenvalues -- 0.95886 0.96368 0.96567 0.96864 0.97085 Alpha virt. eigenvalues -- 0.97143 0.97721 0.98152 0.98423 0.98567 Alpha virt. eigenvalues -- 0.99016 0.99357 0.99712 0.99762 1.00171 Alpha virt. eigenvalues -- 1.00878 1.00949 1.01236 1.01359 1.01868 Alpha virt. eigenvalues -- 1.02500 1.02626 1.03356 1.03418 1.03773 Alpha virt. eigenvalues -- 1.03950 1.04691 1.05006 1.05295 1.05356 Alpha virt. eigenvalues -- 1.05845 1.06330 1.06457 1.06816 1.07710 Alpha virt. eigenvalues -- 1.08294 1.08603 1.08722 1.09255 1.09669 Alpha virt. eigenvalues -- 1.09827 1.10178 1.10438 1.11244 1.11752 Alpha virt. eigenvalues -- 1.12509 1.12847 1.13100 1.13418 1.14062 Alpha virt. eigenvalues -- 1.14313 1.14879 1.15377 1.15822 1.16309 Alpha virt. eigenvalues -- 1.16931 1.17500 1.17865 1.18337 1.18863 Alpha virt. eigenvalues -- 1.19276 1.19585 1.20093 1.20457 1.20895 Alpha virt. eigenvalues -- 1.21072 1.21986 1.22480 1.23579 1.23772 Alpha virt. eigenvalues -- 1.24003 1.25052 1.25615 1.26307 1.26688 Alpha virt. eigenvalues -- 1.27049 1.27553 1.27915 1.28367 1.28850 Alpha virt. eigenvalues -- 1.29074 1.29469 1.29928 1.30300 1.30628 Alpha virt. eigenvalues -- 1.31382 1.32387 1.32529 1.32691 1.33609 Alpha virt. eigenvalues -- 1.34097 1.35241 1.35783 1.36099 1.36672 Alpha virt. eigenvalues -- 1.36836 1.37059 1.37608 1.37717 1.39121 Alpha virt. eigenvalues -- 1.39131 1.39942 1.40275 1.41117 1.41630 Alpha virt. eigenvalues -- 1.42387 1.42489 1.42962 1.43933 1.44258 Alpha virt. eigenvalues -- 1.44632 1.45296 1.46009 1.46156 1.47681 Alpha virt. eigenvalues -- 1.48281 1.49224 1.49672 1.50343 1.50659 Alpha virt. eigenvalues -- 1.50951 1.51245 1.52042 1.52323 1.52435 Alpha virt. eigenvalues -- 1.52753 1.53157 1.53344 1.54457 1.55022 Alpha virt. eigenvalues -- 1.55409 1.56033 1.56493 1.57541 1.58107 Alpha virt. eigenvalues -- 1.59037 1.59387 1.60406 1.60904 1.61495 Alpha virt. eigenvalues -- 1.61961 1.62804 1.63134 1.63945 1.64187 Alpha virt. eigenvalues -- 1.64821 1.65586 1.66588 1.66658 1.68447 Alpha virt. eigenvalues -- 1.68835 1.69723 1.70060 1.70436 1.71994 Alpha virt. eigenvalues -- 1.72451 1.73337 1.73810 1.75098 1.75344 Alpha virt. eigenvalues -- 1.75977 1.76641 1.77999 1.78964 1.79419 Alpha virt. eigenvalues -- 1.80934 1.81688 1.82149 1.82461 1.83102 Alpha virt. eigenvalues -- 1.83839 1.85036 1.85639 1.86107 1.87360 Alpha virt. eigenvalues -- 1.87487 1.87879 1.88766 1.89136 1.89987 Alpha virt. eigenvalues -- 1.92035 1.92827 1.93165 1.94195 1.95635 Alpha virt. eigenvalues -- 1.96377 1.97270 1.97883 1.98517 1.99805 Alpha virt. eigenvalues -- 2.00140 2.00879 2.01428 2.02150 2.04079 Alpha virt. eigenvalues -- 2.04289 2.05047 2.05633 2.06503 2.06870 Alpha virt. eigenvalues -- 2.07875 2.09260 2.09441 2.10170 2.11224 Alpha virt. eigenvalues -- 2.12141 2.12692 2.13298 2.13674 2.15578 Alpha virt. eigenvalues -- 2.16297 2.17393 2.17841 2.18107 2.19612 Alpha virt. eigenvalues -- 2.20640 2.21490 2.21610 2.23419 2.24718 Alpha virt. eigenvalues -- 2.25804 2.26092 2.27124 2.27581 2.28942 Alpha virt. eigenvalues -- 2.31131 2.32286 2.33002 2.33931 2.35825 Alpha virt. eigenvalues -- 2.36518 2.37549 2.38286 2.38977 2.39782 Alpha virt. eigenvalues -- 2.40681 2.42451 2.43256 2.44128 2.45024 Alpha virt. eigenvalues -- 2.46507 2.47578 2.48480 2.49506 2.50851 Alpha virt. eigenvalues -- 2.51324 2.52914 2.54551 2.55224 2.55917 Alpha virt. eigenvalues -- 2.56302 2.57514 2.58665 2.59352 2.61142 Alpha virt. eigenvalues -- 2.61740 2.62638 2.64570 2.65162 2.65521 Alpha virt. eigenvalues -- 2.65739 2.66937 2.68410 2.70830 2.71454 Alpha virt. eigenvalues -- 2.72888 2.73740 2.75239 2.75849 2.76442 Alpha virt. eigenvalues -- 2.78501 2.79872 2.80772 2.84538 2.84762 Alpha virt. eigenvalues -- 2.87836 2.88533 2.89013 2.91200 2.92663 Alpha virt. eigenvalues -- 2.92943 2.93237 2.96561 2.97139 2.98009 Alpha virt. eigenvalues -- 2.98648 2.99283 2.99786 3.00054 3.00301 Alpha virt. eigenvalues -- 3.00711 3.02961 3.03223 3.04110 3.04476 Alpha virt. eigenvalues -- 3.04944 3.05702 3.07089 3.08021 3.09511 Alpha virt. eigenvalues -- 3.09794 3.11395 3.11666 3.12855 3.13721 Alpha virt. eigenvalues -- 3.15187 3.17157 3.18628 3.19217 3.19398 Alpha virt. eigenvalues -- 3.21518 3.21937 3.22766 3.23116 3.23813 Alpha virt. eigenvalues -- 3.24007 3.25346 3.26291 3.27657 3.28145 Alpha virt. eigenvalues -- 3.28529 3.29067 3.30751 3.31886 3.32477 Alpha virt. eigenvalues -- 3.32865 3.33398 3.34477 3.35270 3.36139 Alpha virt. eigenvalues -- 3.37316 3.38058 3.40318 3.40574 3.40916 Alpha virt. eigenvalues -- 3.41715 3.42315 3.43491 3.43983 3.44213 Alpha virt. eigenvalues -- 3.45197 3.45723 3.46868 3.47092 3.48328 Alpha virt. eigenvalues -- 3.48641 3.48862 3.49610 3.50158 3.50665 Alpha virt. eigenvalues -- 3.51249 3.51949 3.52218 3.52935 3.53759 Alpha virt. eigenvalues -- 3.54023 3.54260 3.54670 3.55075 3.55610 Alpha virt. eigenvalues -- 3.56920 3.57288 3.58125 3.58339 3.58495 Alpha virt. eigenvalues -- 3.58772 3.59224 3.60019 3.60915 3.62045 Alpha virt. eigenvalues -- 3.62620 3.63748 3.64713 3.65406 3.65666 Alpha virt. eigenvalues -- 3.66346 3.66699 3.67807 3.68511 3.68933 Alpha virt. eigenvalues -- 3.69404 3.69714 3.70236 3.70757 3.71072 Alpha virt. eigenvalues -- 3.72154 3.72365 3.73257 3.73709 3.74101 Alpha virt. eigenvalues -- 3.74715 3.75536 3.76162 3.76369 3.76639 Alpha virt. eigenvalues -- 3.76968 3.78064 3.78540 3.78818 3.79745 Alpha virt. eigenvalues -- 3.80260 3.81005 3.81687 3.82200 3.83593 Alpha virt. eigenvalues -- 3.83921 3.84476 3.84662 3.86058 3.86220 Alpha virt. eigenvalues -- 3.86909 3.87671 3.87969 3.88927 3.90128 Alpha virt. eigenvalues -- 3.91872 3.92516 3.93137 3.93547 3.93983 Alpha virt. eigenvalues -- 3.94248 3.95769 3.95941 3.97042 3.97507 Alpha virt. eigenvalues -- 3.98794 3.99602 4.00666 4.00941 4.01607 Alpha virt. eigenvalues -- 4.03708 4.04792 4.06518 4.08025 4.08417 Alpha virt. eigenvalues -- 4.09174 4.09834 4.10313 4.10960 4.13683 Alpha virt. eigenvalues -- 4.13930 4.15113 4.16201 4.16763 4.17221 Alpha virt. eigenvalues -- 4.17555 4.18665 4.19241 4.20793 4.22205 Alpha virt. eigenvalues -- 4.22845 4.23162 4.24903 4.26216 4.26635 Alpha virt. eigenvalues -- 4.28206 4.29985 4.30256 4.31694 4.33497 Alpha virt. eigenvalues -- 4.34783 4.35644 4.36393 4.39969 4.41706 Alpha virt. eigenvalues -- 4.48470 4.49219 4.50506 4.53417 4.61861 Alpha virt. eigenvalues -- 4.62531 4.63062 4.65737 4.66778 4.67022 Alpha virt. eigenvalues -- 4.74683 4.77920 4.79575 4.85088 4.89021 Alpha virt. eigenvalues -- 4.90551 4.91439 4.93132 4.93782 4.96031 Alpha virt. eigenvalues -- 4.96979 5.05595 5.11206 5.12302 5.13001 Alpha virt. eigenvalues -- 5.14424 5.16792 5.17393 5.18577 5.20432 Alpha virt. eigenvalues -- 5.21570 5.24224 5.24643 5.27800 5.28551 Alpha virt. eigenvalues -- 5.32542 5.35074 5.37410 5.39463 5.40221 Alpha virt. eigenvalues -- 5.42093 5.45569 5.50205 5.51101 5.56412 Alpha virt. eigenvalues -- 5.64117 5.64511 5.68920 5.75713 5.76782 Alpha virt. eigenvalues -- 5.84918 5.89665 6.04193 6.05620 6.45887 Alpha virt. eigenvalues -- 6.56888 6.60943 6.73346 6.86679 6.97232 Alpha virt. eigenvalues -- 7.10290 7.19204 7.29594 7.36506 7.59156 Alpha virt. eigenvalues -- 8.27706 8.35223 8.36806 8.37711 8.39582 Alpha virt. eigenvalues -- 8.40215 8.41960 8.43977 8.44841 8.47923 Alpha virt. eigenvalues -- 8.49192 8.52139 8.52353 8.52946 8.53533 Alpha virt. eigenvalues -- 8.57721 8.58359 8.59808 8.60702 8.61272 Alpha virt. eigenvalues -- 8.62749 8.62971 8.63443 8.64217 8.65438 Alpha virt. eigenvalues -- 8.66010 8.66178 8.68394 8.69171 8.69857 Alpha virt. eigenvalues -- 8.71956 8.75699 8.76970 8.79335 8.81804 Alpha virt. eigenvalues -- 8.82661 8.83351 8.85364 8.86386 8.87040 Alpha virt. eigenvalues -- 8.87207 8.88732 8.89460 8.90814 8.91329 Alpha virt. eigenvalues -- 8.93323 8.95051 8.99113 9.00920 9.04643 Alpha virt. eigenvalues -- 9.06025 9.08056 9.17578 9.27218 9.27841 Alpha virt. eigenvalues -- 9.30450 9.36264 9.37092 9.61986 9.66907 Alpha virt. eigenvalues -- 9.86590 9.89221 17.49673 17.90844 17.99830 Alpha virt. eigenvalues -- 23.84238 23.87264 23.99644 24.07460 24.11742 Alpha virt. eigenvalues -- 24.14523 24.15662 24.16353 24.17811 24.19701 Alpha virt. eigenvalues -- 24.20790 24.20972 24.22935 24.25088 24.29097 Alpha virt. eigenvalues -- 24.30314 24.30556 24.32949 24.33510 24.38229 Alpha virt. eigenvalues -- 24.38625 24.42822 35.74431 35.76661 35.87241 Alpha virt. eigenvalues -- 35.90355 36.01395 50.30463 66.99778 67.05374 Alpha virt. eigenvalues -- 189.58467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 18.973597 -0.004529 0.000021 -0.004586 -0.058105 -0.155816 2 F -0.004529 9.232551 -0.001058 -0.001882 -0.022744 0.000198 3 F 0.000021 -0.001058 9.345167 0.000026 0.000272 -0.000002 4 O -0.004586 -0.001882 0.000026 8.422175 -0.006066 0.007043 5 N -0.058105 -0.022744 0.000272 -0.006066 6.748101 0.004305 6 N -0.155816 0.000198 -0.000002 0.007043 0.004305 7.173077 7 N -0.014458 -0.002026 -0.000007 0.020038 0.124720 0.002019 8 N -0.000700 0.002231 0.000220 -0.003372 0.042334 -0.000199 9 N 0.000051 0.000000 0.000000 0.000000 0.000000 0.000034 10 C -0.530430 -0.118118 -0.000336 0.377150 -0.099854 -0.086027 11 C 0.390330 -0.097453 0.000770 -0.132930 -0.105502 -0.257656 12 C 0.821100 0.136311 0.002055 -0.018495 -0.759843 0.004842 13 C -0.207949 -0.057734 0.009282 -0.125176 0.092834 0.023955 14 C -0.095833 0.015523 -0.000634 0.079935 -0.024935 0.049669 15 C -1.975880 0.027484 0.000055 -0.000503 -0.080789 0.107111 16 C -0.122706 0.258771 -0.025790 0.024465 0.207239 0.020146 17 C -0.057722 -0.022555 -0.076212 -0.163871 0.248602 0.023263 18 C 2.744846 0.002481 -0.000002 -0.042823 -0.034266 0.148859 19 C -0.021673 -0.034130 -0.153130 0.026662 0.078287 0.000760 20 C 0.009294 0.000646 -0.140452 0.042253 -0.033761 0.001166 21 C 0.009862 -0.033496 -0.003035 -0.031863 0.180536 0.007975 22 C -2.893910 -0.003786 0.000000 0.011465 0.020245 0.180244 23 C -0.012723 0.029466 0.387883 0.006638 0.046330 0.000539 24 C 0.322107 0.000101 0.000000 -0.015643 -0.000480 -0.229567 25 C -0.000957 -0.000739 0.000109 0.024626 -0.118686 0.000249 26 C -0.167520 -0.000015 0.000000 -0.001584 -0.000419 -0.032641 27 C 0.206077 0.000023 0.000000 0.004614 0.003417 0.135514 28 C 0.031118 0.000000 0.000000 -0.000662 -0.000007 -0.025424 29 C -0.042652 -0.000002 0.000000 0.006226 0.001557 0.068996 30 C -0.042448 0.000000 0.000000 0.000607 0.000302 0.020366 31 C -0.013736 0.000000 0.000000 0.000128 0.000030 -0.001542 32 H -0.178212 0.030066 -0.000081 -0.010816 -0.029230 0.021295 33 H -0.073742 0.003376 -0.000031 0.009794 0.028991 -0.024139 34 H -0.092380 -0.044291 -0.000175 0.017589 0.110210 0.004887 35 H 0.006130 -0.000478 0.000048 -0.020108 -0.000402 -0.016355 36 H -0.013388 0.000364 -0.000865 0.009028 0.008948 0.005722 37 H -0.000388 -0.000499 -0.000002 0.003613 -0.002238 0.007562 38 H 0.001465 -0.000506 0.000089 0.084533 -0.016535 -0.006414 39 H -0.002897 -0.001022 -0.004427 0.025491 0.000206 0.004614 40 H 0.001475 -0.019348 -0.014675 0.000088 -0.001502 -0.000050 41 H 0.000235 0.000650 -0.013745 -0.000248 -0.003040 -0.000061 42 H 0.000937 0.007856 -0.000090 -0.001482 -0.063156 0.000494 43 H -0.219126 -0.000110 0.000000 -0.000348 -0.000060 0.010117 44 H -0.000093 -0.000095 -0.000048 0.001663 0.031711 -0.000069 45 H 0.031867 0.000002 0.000000 0.000242 -0.000095 0.001660 46 H -0.008252 0.000006 0.000000 0.006068 -0.001286 0.018462 47 H -0.001204 0.000000 0.000000 -0.000012 0.000003 -0.000028 48 H 0.001400 0.000000 0.000000 -0.000130 -0.000002 -0.000105 7 8 9 10 11 12 1 S -0.014458 -0.000700 0.000051 -0.530430 0.390330 0.821100 2 F -0.002026 0.002231 0.000000 -0.118118 -0.097453 0.136311 3 F -0.000007 0.000220 0.000000 -0.000336 0.000770 0.002055 4 O 0.020038 -0.003372 0.000000 0.377150 -0.132930 -0.018495 5 N 0.124720 0.042334 0.000000 -0.099854 -0.105502 -0.759843 6 N 0.002019 -0.000199 0.000034 -0.086027 -0.257656 0.004842 7 N 7.205585 -0.025096 0.000000 -0.094711 -0.153683 -0.547091 8 N -0.025096 6.871223 0.000000 0.004846 -0.001916 0.079668 9 N 0.000000 0.000000 6.861767 -0.000009 0.000025 0.000001 10 C -0.094711 0.004846 -0.000009 14.508552 -1.442669 -3.407961 11 C -0.153683 -0.001916 0.000025 -1.442669 8.773862 0.772865 12 C -0.547091 0.079668 0.000001 -3.407961 0.772865 15.903081 13 C 0.239789 -0.005244 -0.000001 2.544156 -1.457534 -2.550520 14 C -0.007442 0.000130 0.000000 0.138390 -0.374377 -0.170036 15 C -0.035566 0.002133 0.000003 -2.043511 1.011698 0.674220 16 C 0.102463 0.016855 0.000000 -0.504252 -0.688708 -0.901030 17 C 0.178111 -0.000634 0.000000 -1.126045 -0.335508 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H -0.012128 0.011890 -0.004888 0.000140 0.000511 -0.000049 36 H -0.013966 0.000025 -0.003334 -0.000907 -0.001515 0.000023 37 H 0.565138 -0.000846 0.000302 0.000027 -0.000144 -0.000028 38 H -0.000846 0.439011 -0.025873 -0.000416 0.000077 0.001401 39 H 0.000302 -0.025873 0.679905 0.002413 -0.001744 -0.000065 40 H 0.000027 -0.000416 0.002413 0.670742 0.001925 -0.000213 41 H -0.000144 0.000077 -0.001744 0.001925 0.634025 -0.000096 42 H -0.000028 0.001401 -0.000065 -0.000213 -0.000096 0.633462 43 H -0.001020 -0.000204 0.000054 -0.000003 0.000001 -0.000101 44 H 0.000011 -0.004408 -0.000555 0.000007 0.000106 0.001573 45 H 0.000667 0.000088 -0.000010 0.000000 0.000000 0.000012 46 H 0.000781 -0.008147 0.001107 0.000001 -0.000033 0.000003 47 H -0.000031 -0.000010 0.000000 0.000000 0.000000 0.000000 48 H 0.000008 0.000351 -0.000048 0.000000 0.000001 0.000000 43 44 45 46 47 48 1 S -0.219126 -0.000093 0.031867 -0.008252 -0.001204 0.001400 2 F -0.000110 -0.000095 0.000002 0.000006 0.000000 0.000000 3 F 0.000000 -0.000048 0.000000 0.000000 0.000000 0.000000 4 O -0.000348 0.001663 0.000242 0.006068 -0.000012 -0.000130 5 N -0.000060 0.031711 -0.000095 -0.001286 0.000003 -0.000002 6 N 0.010117 -0.000069 0.001660 0.018462 -0.000028 -0.000105 7 N 0.000032 -0.068001 0.000022 -0.002576 -0.000002 0.000022 8 N 0.000005 -0.030910 0.000000 -0.000052 0.000000 0.000001 9 N -0.000031 0.000000 0.000219 -0.000164 -0.002742 -0.002521 10 C 0.020603 0.008938 -0.009946 0.017753 0.000521 -0.001905 11 C -0.005190 0.001705 -0.001439 -0.004923 0.000135 0.000488 12 C -0.022279 -0.003308 0.006938 -0.013266 -0.000324 0.001125 13 C 0.007876 0.000164 -0.001532 0.003732 0.000061 -0.000296 14 C -0.005699 0.000243 0.000326 0.002254 -0.000011 0.000154 15 C 0.030734 0.000423 -0.022895 -0.077586 0.002443 0.007738 16 C 0.002155 0.001349 -0.000004 -0.001262 0.000003 0.000019 17 C 0.000652 0.001880 -0.000247 0.000455 0.000004 -0.000138 18 C -0.212838 -0.000391 0.026456 -0.002761 -0.002527 -0.001752 19 C -0.000021 0.003173 0.000035 -0.000285 0.000000 0.000008 20 C -0.000003 -0.000305 -0.000010 -0.000145 0.000000 -0.000002 21 C -0.000819 -0.027911 0.000094 -0.001138 -0.000004 0.000022 22 C 0.577804 -0.000006 -0.053990 0.026926 0.009762 -0.003345 23 C 0.000064 -0.001534 -0.000005 -0.000082 0.000000 -0.000003 24 C -0.048213 0.000041 -0.029827 -0.164174 0.030524 0.045762 25 C 0.000072 0.420422 0.000001 0.000609 0.000000 -0.000029 26 C 0.046043 -0.000036 0.387620 0.013610 -0.021702 -0.007570 27 C -0.013702 -0.000091 0.010257 0.389091 -0.008381 -0.025051 28 C -0.036569 0.000007 0.009615 -0.040734 0.368148 0.032837 29 C 0.015175 0.000091 -0.015612 0.150034 0.009400 0.345339 30 C 0.008886 0.000012 -0.003531 0.020016 -0.021503 -0.021845 31 C 0.003769 0.000001 0.006040 0.031063 -0.048048 -0.061643 32 H 0.007323 -0.000058 0.000180 0.000401 -0.000012 -0.000025 33 H -0.004378 -0.003322 -0.000421 -0.004863 0.000024 0.000096 34 H 0.006206 0.003017 -0.001013 0.000060 0.000042 -0.000016 35 H -0.000059 -0.000031 -0.000120 -0.005640 0.000013 0.000289 36 H -0.000022 0.000011 -0.000051 0.000033 0.000001 -0.000021 37 H -0.001020 0.000011 0.000667 0.000781 -0.000031 0.000008 38 H -0.000204 -0.004408 0.000088 -0.008147 -0.000010 0.000351 39 H 0.000054 -0.000555 -0.000010 0.001107 0.000000 -0.000048 40 H -0.000003 0.000007 0.000000 0.000001 0.000000 0.000000 41 H 0.000001 0.000106 0.000000 -0.000033 0.000000 0.000001 42 H -0.000101 0.001573 0.000012 0.000003 0.000000 0.000000 43 H 0.836820 0.000004 -0.036057 0.001080 0.002265 -0.000419 44 H 0.000004 0.641989 -0.000001 0.000095 0.000000 -0.000005 45 H -0.036057 -0.000001 0.677302 -0.003511 -0.014305 0.001949 46 H 0.001080 0.000095 -0.003511 0.695984 0.001636 -0.019112 47 H 0.002265 0.000000 -0.014305 0.001636 0.618189 -0.000879 48 H -0.000419 -0.000005 0.001949 -0.019112 -0.000879 0.616495 Mulliken charges: 1 1 S -0.537895 2 F -0.281493 3 F -0.311198 4 O -0.629561 5 N 0.483825 6 N -0.219045 7 N -0.407841 8 N -0.420662 9 N -0.256476 10 C 0.155416 11 C 0.018354 12 C -0.329611 13 C 0.187163 14 C -0.413536 15 C 1.112029 16 C 0.195796 17 C 0.093827 18 C -0.207294 19 C 0.031941 20 C -0.234327 21 C 0.290250 22 C 0.485596 23 C -0.363099 24 C 0.796183 25 C 0.246151 26 C -0.189095 27 C -0.063980 28 C -0.332530 29 C -0.509386 30 C 0.945845 31 C -0.815977 32 H 0.068357 33 H 0.152773 34 H 0.105306 35 H 0.075580 36 H 0.049455 37 H 0.076475 38 H 0.485622 39 H 0.063500 40 H 0.078490 41 H 0.081371 42 H 0.008556 43 H 0.029529 44 H 0.022543 45 H 0.033030 46 H -0.021269 47 H 0.078552 48 H 0.092758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.537895 2 F -0.281493 3 F -0.311198 4 O -0.143939 5 N 0.483825 6 N -0.219045 7 N -0.407841 8 N -0.420662 9 N -0.256476 10 C 0.155416 11 C 0.086711 12 C -0.071532 13 C 0.187163 14 C -0.212027 15 C 1.112029 16 C 0.195796 17 C 0.157327 18 C -0.207294 19 C 0.110431 20 C -0.152956 21 C 0.298806 22 C 0.515126 23 C -0.363099 24 C 0.796183 25 C 0.268694 26 C -0.156064 27 C -0.085249 28 C -0.253978 29 C -0.416628 30 C 0.945845 31 C -0.815977 Electronic spatial extent (au): = 17318.3441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8781 Y= -3.5359 Z= 5.3101 Tot= 8.0309 Quadrupole moment (field-independent basis, Debye-Ang): XX= -259.4675 YY= -193.1763 ZZ= -168.8752 XY= -5.5440 XZ= 26.5633 YZ= -6.8236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.2945 YY= 13.9967 ZZ= 38.2978 XY= -5.5440 XZ= 26.5633 YZ= -6.8236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -591.5171 YYY= 7.2581 ZZZ= -35.9339 XYY= 12.2725 XXY= -158.8881 XXZ= 234.6523 XZZ= -32.9490 YZZ= 13.9028 YYZ= -34.0347 XYZ= 22.3775 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26430.2068 YYYY= -2929.3735 ZZZZ= -1960.8476 XXXY= -745.7612 XXXZ= 1673.0087 YYYX= 395.4258 YYYZ= 83.0428 ZZZX= 63.3842 ZZZY= 173.7414 XXYY= -3982.1636 XXZZ= -3488.1853 YYZZ= -805.5604 XXYZ= 81.1746 YYXZ= 67.4999 ZZXY= -37.0898 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CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 2 days 12 hours 56 minutes 2.1 seconds. File lengths (MBytes): RWF= 2319 Int= 0 D2E= 0 Chk= 361 Scr= 1 Normal termination of Gaussian 09 at Sat Jul 1 04:39:09 2023.