Gaussian 09 18-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.12221099999994 0 1 AuxInfo=1/0/N:15,18,40,36,7,5,38,2,9,14,1,3,4,12;24,28,32,23;22/E:;(1,2,3);/CRV:1.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3;;/rA:43nC3C3C3C3C3HC3HCHHCHC3C3HHCHHHAuP4CHHHCHHHCHHHC3HC3HCHHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s1;s40;s40;s40;/rC:-1.521,-1.3581,-.4847;-.8806,-.1775,-.2742;-1.6907,1.0703,-.1909;-3.021,1.1007,-.6737;-1.1807,2.2462,.3895;-.164,2.2385,.7765;-3.2556,3.4249,.0076;-3.8623,4.3236,.082;-3.5754,-.1475,-1.3138;-3.27,-.1634,-2.3716;-4.6719,-.1373,-1.3037;-3.0418,-1.4406,-.6669;-3.2422,-2.2562,-1.3736;-3.7394,-1.8239,.6376;-4.3615,-3.0049,.7498;-4.8536,-3.3069,1.6721;-4.4037,-3.7113,-.0765;-3.6889,-.8505,1.7913;-4.1402,-1.2781,2.6924;-4.2158,.0801,1.5492;-2.6538,-.5684,2.0167;1.193,-.056,-.0844;3.5403,.0942,.1103;4.1236,1.2301,1.4353;3.7514,2.2397,1.2377;5.218,1.2476,1.4766;3.7291,.8965,2.3995;4.4121,.6952,-1.3943;4.2082,.0171,-2.2281;5.4925,.744,-1.2215;4.041,1.6904,-1.6564;4.3822,-1.4958,.4972;3.9961,-1.8909,1.4414;5.4646,-1.3505,.5796;4.173,-2.2209,-.2949;-1.9469,3.4091,.4925;-1.5211,4.2979,.9518;-3.7819,2.2662,-.572;-4.8037,2.2646,-.9473;-.8451,-2.7069,-.5175;.2221,-2.6404,-.2842;-1.3178,-3.388,.2043;-.9526,-3.1793,-1.5053;/R:/0/N:15,18,40,24,28,32,7,36,38,5,9,14,1,4,3,12,2,22,23/E:(4,5,6)/CRV:1.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-119781.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 12 12 12 12 12 1 12 1 12 1 1 12 1 12 12 1 1 12 1 1 1 197 31 12 1 1 1 12 1 1 1 12 1 1 1 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 1 0 0 1 1 0 1 1 1 3 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 1 2 3 4 5 7 9 12 14 15 18 24 28 32 36 38 40 6 8 10 11 13 16 17 19 20 21 25 26 27 29 30 31 33 34 35 37 39 41 42 43 23 6-311+G(d,p) 22 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 43 43 43 1.00e+00 60 F Grimme-D3 -0.0470616729 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.12221099999994 AuxInfo=1/0/N:15,18,40,36,7,5,38,2,9,14,1,3,4,12;24,28,32,23;22/E:;(1,2,3);/CRV:1.3,4.3,5.3,6.3,7.3,8.2,10.3,11.3,12.3,13.3;;/rA:43nC3C3C3C3C3HC3HCHHCHC3C3HHCHHHAuP4CHHHCHHHCHHHC3HC3HCHHH/rB:s1;s2;s3;s3;s5;;s7;s4;s9;s9;s1s9;s12;s12;s14;s15;s15;s14;s18;s18;s18;s2;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s5s7;s36;s4s7;s38;s1;s40;s40;s40;/rC:-1.5209,-1.3581,-.4846;-.8806,-.1775,-.2742;-1.6907,1.0703,-.1909;-3.021,1.1007,-.6738;-1.1807,2.2462,.3895;-.164,2.2385,.7765;-3.2556,3.4249,.0077;-3.8623,4.3236,.082;-3.5754,-.1475,-1.3138;-3.27,-.1634,-2.3716;-4.6719,-.1373,-1.3037;-3.0418,-1.4406,-.6669;-3.2422,-2.2562,-1.3736;-3.7394,-1.8239,.6376;-4.3615,-3.0049,.7498;-4.8536,-3.3069,1.6721;-4.4037,-3.7113,-.0765;-3.6889,-.8505,1.7913;-4.1402,-1.2782,2.6924;-4.2158,.0802,1.5492;-2.6538,-.5684,2.0167;1.193,-.056,-.0844;3.5403,.0942,.1103;4.1236,1.2301,1.4353;3.7514,2.2397,1.2377;5.218,1.2476,1.4766;3.7291,.8965,2.3995;4.4121,.6952,-1.3943;4.2082,.0171,-2.2281;5.4925,.744,-1.2215;4.041,1.6904,-1.6564;4.3822,-1.4958,.4972;3.9961,-1.8909,1.4414;5.4646,-1.3505,.5796;4.173,-2.2209,-.2949;-1.9469,3.4091,.4925;-1.5211,4.2979,.9518;-3.7819,2.2662,-.572;-4.8037,2.2646,-.9473;-.8451,-2.7069,-.5175;.2221,-2.6404,-.2842;-1.3178,-3.388,.2043;-.9526,-3.1793,-1.5053;/R:/0/N:15,18,40,24,28,32,7,36,38,5,9,14,1,4,3,12,2,22,23/E:(4,5,6)/CRV:1.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,18.2,19.4 0.000000 1.359545 0.000000 2.451979 1.489969 0.000000 2.886523 2.524871 1.415612 0.000000 3.724367 2.530729 1.407012 2.414407 0.000000 4.045722 2.730296 2.152098 3.400102 1.087934 0.000000 5.111662 4.324046 2.834231 2.433374 2.416684 3.399523 0.000000 6.171372 5.410893 3.921112 3.415577 3.406110 4.302097 1.086904 0.000000 2.524616 2.888510 2.509171 1.508321 3.790158 4.658341 3.822427 4.692748 0.000000 2.836726 3.179368 2.961684 2.131355 4.218378 5.032595 4.305497 5.148263 1.101112 0.000000 3.477043 3.928840 3.403604 2.157558 4.553753 5.503974 4.051618 4.740894 1.096643 1.762497 0.000000 1.533958 2.533897 2.890759 2.541398 4.262842 4.888890 4.916709 5.870305 1.541156 2.142238 2.182028 0.000000 2.135216 3.332652 3.856267 3.436162 5.256312 5.856630 5.846599 6.767348 2.135632 2.318700 2.557038 1.097570 0.000000 2.529447 3.422774 3.641442 3.284701 4.813958 5.413568 5.308614 6.173847 2.577840 3.468867 2.735503 1.528207 2.116371 0.000000 3.507742 4.599967 4.962343 4.547433 6.149844 6.716636 6.566293 7.375795 3.611215 4.359859 3.540642 2.489096 2.514400 1.339476 0.000000 4.422223 5.419133 5.712694 5.318714 6.780297 7.317610 7.116334 7.857290 4.531147 5.361055 4.351419 3.498112 3.602352 2.123887 1.088129 0.000000 3.743578 4.993975 5.498820 5.042214 6.789434 7.355524 7.228488 8.054716 3.862312 4.374941 3.788277 2.712838 2.269144 2.124505 1.087956 1.850271 0.000000 3.183933 3.550486 3.407518 3.213959 4.224376 4.795533 4.652779 5.451933 3.185653 4.239911 3.324742 2.609493 3.491635 1.510273 2.485613 2.721194 3.490516 0.000000 4.118312 4.542872 4.452940 4.271117 5.146156 5.643448 5.487205 6.186414 4.200813 5.257734 4.189648 3.538032 4.277256 2.163441 2.608461 2.380323 3.695459 1.094811 0.000000 3.669802 3.809859 3.222507 2.722237 3.904909 4.655435 3.806049 4.503892 2.942590 4.040625 2.897373 2.932928 3.866389 2.164110 3.190240 3.448815 4.129576 1.096495 1.776941 0.000000 2.857202 2.923263 2.913112 3.187338 3.569261 3.951765 4.510544 5.397755 3.481130 4.449761 3.909417 2.848280 3.832519 2.157898 3.233778 3.529507 4.161886 1.096248 1.780369 1.754663 0.000000 3.036663 2.085795 3.097659 4.409501 3.340534 2.801311 5.649379 6.690717 4.925170 5.016103 5.990899 4.493337 5.115987 5.289201 6.343812 7.086282 6.684660 5.289815 6.135733 5.651742 4.413041 0.000000 5.299018 4.445884 5.329792 6.684260 5.195869 4.331695 7.568927 8.525751 7.260816 7.253033 8.336301 6.803229 7.329930 7.546633 8.511836 9.190475 8.810474 7.481933 8.218317 7.888446 6.514626 2.360146 0.000000 6.499714 5.472252 6.039527 7.450557 5.501074 4.453552 7.829923 8.670443 8.290325 8.432045 9.313078 7.930642 8.619641 8.472943 9.507991 10.061408 9.970902 8.092653 8.727125 8.419081 7.036077 3.542861 1.840123 0.000000 6.611289 5.439137 5.746747 7.128638 5.004554 3.942463 7.212212 7.977966 8.117334 8.252423 9.113848 7.957409 8.714467 8.543194 9.672804 10.247007 10.180795 8.075540 8.761827 8.260585 7.037018 3.682912 2.432883 1.093989 0.000000 7.486645 6.502984 7.109273 8.516303 6.566768 5.517026 8.871307 9.688110 9.330376 9.425781 10.366233 8.946812 9.590306 9.506507 10.506111 11.055315 10.935303 9.156091 9.769034 9.506030 8.096623 4.509607 2.451869 1.095313 1.786664 0.000000 6.400391 5.436135 6.009538 7.419657 5.474321 4.426209 7.803837 8.645599 8.260392 8.536645 9.239060 7.791682 8.530767 8.141494 9.132355 9.584439 9.669841 7.645181 8.169526 8.031856 6.560057 3.675431 2.433056 1.093962 1.776100 1.786603 0.000000 6.343912 5.479863 6.231631 7.479031 6.071863 5.294803 8.258995 9.154894 8.032239 7.791483 9.122573 7.787942 8.203599 8.770564 9.760341 10.548669 9.943512 8.841038 9.681849 9.136951 7.947289 3.555722 1.839942 2.894149 3.122480 3.032618 3.860125 0.000000 6.144396 5.454417 6.328952 7.473401 6.392228 5.751325 8.504090 9.434823 7.838772 7.481697 8.929392 7.558059 7.836136 8.646729 9.562377 10.410412 9.627822 8.903458 9.776726 9.232286 8.089977 3.700294 2.433183 3.859926 4.142557 4.032216 4.734770 1.093901 0.000000 7.358717 6.508659 7.264072 8.538618 7.027348 6.182316 9.231863 10.100791 9.112074 8.884123 10.202906 8.826937 9.236811 9.761115 10.725740 11.481537 10.913142 9.793745 10.592313 10.117738 8.864021 4.518725 2.450951 3.027953 3.363952 2.758343 4.030459 1.095212 1.786433 0.000000 6.449889 5.442467 5.948417 7.154376 5.635620 4.888805 7.682262 8.509877 7.842421 7.576143 8.909491 7.806886 8.288467 8.840074 9.921486 10.731505 10.148235 8.837007 9.729095 9.002351 7.963240 3.692133 2.433044 3.126785 2.959953 3.375906 4.144601 1.093981 1.776156 1.786536 0.000000 5.985826 5.479958 6.628580 7.932287 6.705235 5.889911 9.098862 10.100056 8.271661 8.280158 9.330904 7.514921 7.887237 8.129466 8.876545 9.484782 9.079106 8.199620 8.803295 8.804312 7.257729 3.547134 1.840253 2.894443 3.860139 3.030565 3.125515 2.894697 3.121917 3.033722 3.860821 0.000000 5.867823 5.446222 6.616079 7.916071 6.709814 5.899218 9.105001 10.110598 8.243642 8.385651 9.259878 7.360698 7.774938 7.777460 8.459804 8.965263 8.727832 7.762995 8.254704 8.445819 6.804520 3.681326 2.433131 3.123687 4.142915 3.368211 2.959595 3.860385 4.141359 4.034004 4.735381 1.093965 0.000000 7.066161 6.508938 7.592870 8.921071 7.558593 6.678365 9.958585 10.928645 9.314131 9.295780 10.381120 8.597729 8.968983 9.216387 9.965845 10.558757 10.167999 9.246885 9.834733 9.833462 8.281657 4.512535 2.451555 3.031517 4.032089 2.759632 3.372425 3.031298 3.366298 2.762510 4.033963 1.095227 1.786443 0.000000 5.762108 5.451163 6.725019 7.932951 7.006145 6.312228 9.335512 10.370190 8.085474 7.996532 9.142880 7.266451 7.493315 7.977112 8.633887 9.302102 8.708039 8.248647 8.883858 8.892026 7.394606 3.689410 2.433994 3.860809 4.735421 4.032492 4.144342 3.125657 2.957579 3.374988 4.143581 1.094033 1.776218 1.786212 0.000000 4.884960 3.819471 2.450081 2.800468 1.396444 2.151677 1.395710 2.161913 4.308626 4.766195 4.819705 5.105148 6.103692 5.533407 6.858233 7.412527 7.553792 4.781779 5.623196 4.164891 4.317784 4.711567 6.422167 6.518259 5.864613 7.548256 6.493595 7.166792 7.536074 8.086122 6.589855 8.007237 8.019350 8.808610 8.352900 0.000000 5.835597 4.684267 3.428149 3.887690 2.154459 2.472589 2.159114 2.497693 5.395793 5.831531 5.889508 6.153286 7.164139 6.518911 7.838299 8.334150 8.574035 5.648895 6.401700 5.040589 5.108618 5.234202 6.633070 6.442680 5.667258 7.415906 6.421098 7.327182 7.827008 8.157481 6.673722 8.283929 8.305508 8.991300 8.744894 1.087280 0.000000 4.272652 3.805002 2.439033 1.395586 2.773302 3.861200 1.398465 2.160375 2.533575 3.066527 2.665444 3.781157 4.624459 4.265475 5.465121 6.102845 6.030155 3.912512 4.831918 3.076832 4.001132 5.511853 7.668014 8.221929 7.747726 9.286170 8.192790 8.383724 8.464190 9.420934 7.918631 9.052571 9.046184 9.995247 9.137430 2.409727 3.400141 0.000000 4.910680 4.669866 3.418998 2.146469 3.861786 4.949673 2.157539 2.487009 2.731575 3.205654 2.431829 4.112340 4.801813 4.512280 5.553657 6.156764 6.052233 4.294921 5.122367 3.368992 4.629576 6.487722 8.686308 9.297508 8.829792 10.360697 9.267242 9.359200 9.375794 10.411509 8.891600 10.030364 10.020526 10.992652 10.056219 3.397689 4.303033 1.088515 0.000000 1.508967 2.541360 3.884397 4.388282 5.046595 5.157090 6.609499 7.674081 3.826063 3.973289 4.676019 2.539939 2.584920 3.238960 3.749600 4.606754 3.723833 4.106508 4.816847 4.837372 3.777072 3.371762 5.241401 6.633384 6.976972 7.508395 6.512837 6.323135 5.990175 7.250539 6.671350 5.460875 5.285868 6.546460 5.046551 6.295986 7.189093 5.775779 6.369534 0.000000 2.173171 2.698566 4.175726 4.966483 5.128425 5.007844 6.997730 8.081783 4.657825 4.763120 5.590726 3.498450 3.651757 4.148517 4.712880 5.480358 4.752706 4.775708 5.453973 5.518872 4.225908 2.768007 4.317916 5.758460 6.211969 6.570887 5.657891 5.469484 5.170093 6.333277 5.934840 4.384884 4.216947 5.467550 3.973165 6.473392 7.259978 6.339577 7.053919 1.094431 0.000000 2.153168 3.275300 4.491225 4.880612 5.638863 5.772038 7.085866 8.121507 4.231036 4.565504 4.908239 2.742898 2.733809 2.915205 3.115837 3.829253 3.115515 3.818310 4.313722 4.715423 3.608287 4.182034 5.977912 7.242324 7.644354 8.113213 6.974760 7.215258 6.931601 8.092375 7.613653 6.012985 5.657658 7.091775 5.635635 6.832213 7.724832 6.216469 6.740131 1.099161 1.780083 0.000000 2.163611 3.245220 4.508961 4.825777 5.751298 5.931334 7.155982 8.202411 4.013355 3.900774 4.809078 2.844419 2.472163 3.767702 4.091030 5.032909 3.772923 4.876242 5.603185 5.531932 4.702643 4.046876 5.788932 7.338755 7.682263 8.158730 7.333329 6.618447 6.113288 7.550626 6.976490 5.941690 5.901880 6.990808 5.353072 6.956025 7.891033 6.207189 6.691640 1.100218 1.777972 1.760548 0.000000 0.4567828 0.1549096 0.1274761 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 593 593 593 593 593 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1138.41450339595 -1138.74253998623 -0.328036590279 -1139.56264384651 -0.820103860286 -1139.65853062817 -0.095886781660 -1139.68527747376 -0.026746845593 -1139.68760095183 -0.002323478069 -1139.68779733890 -0.000196387064 -1139.68781302660 -0.000015687699 -1139.68781454875 -0.000001522152 -1139.68781460276 -0.000000054016 -1139.68781462570 -0.000000022933 -1139.68781462658 -0.000000000887 -1139.68781462684 -0.000000000254 -1139.68781462690 -0.000000000061 -1139.68781462686 0.000000000035 -1139.68781463 15 1.045508112640e+03 -6.055698226640e+03 2.158778506406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1132441 IEndB= 1132441 NGot= 5502926848 MDV= 5502177678 LenX= 5502177678 LenY= 5501811048 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. Fock matrices will be formed incrementally for 20 cycles. PT3178.500S 2023-07-18T13:19:05.000 -10.17489 -10.17372 -10.17270 -10.16913 -10.16835 -10.16811 -10.16762 -10.16663 -10.16484 -10.15696 -10.15405 -10.15376 -10.15214 -6.58149 -4.74264 -4.74262 -4.73979 -4.14954 -2.33605 -2.31697 -2.31687 -0.86308 -0.82737 -0.78680 -0.78007 -0.76178 -0.74353 -0.71196 -0.70924 -0.70914 -0.68158 -0.66947 -0.62737 -0.58904 -0.58184 -0.56412 -0.53437 -0.50145 -0.48825 -0.46637 -0.46410 -0.46004 -0.44482 -0.44462 -0.44329 -0.43269 -0.42912 -0.41855 -0.41847 -0.41124 -0.40394 -0.40290 -0.40159 -0.39586 -0.39421 -0.37779 -0.37337 -0.36693 -0.35973 -0.35922 -0.35068 -0.34816 -0.33502 -0.33062 -0.31866 -0.31647 -0.29870 -0.29171 -0.29047 -0.27209 -0.26467 -0.25687 -0.24107 -0.23020 -0.20193 -0.03558 -0.01882 -0.01388 -0.00918 -0.00508 0.00267 0.00794 0.01814 0.02056 0.02453 0.03224 0.03548 0.03721 0.03858 0.04043 0.04373 0.04464 0.04788 0.05009 0.05570 0.05920 0.06006 0.06527 0.06971 0.07304 0.07410 0.07743 0.08163 0.08566 0.08698 0.09177 0.09397 0.09639 0.09821 0.10011 0.10263 0.10832 0.10876 0.11188 0.11400 0.11601 0.12051 0.12453 0.12673 0.13035 0.13259 0.13530 0.13718 0.14077 0.14569 0.14715 0.14875 0.15022 0.15247 0.15564 0.15931 0.16328 0.16613 0.16813 0.17087 0.17679 0.17834 0.18002 0.18422 0.18543 0.18814 0.18990 0.19566 0.19698 0.20024 0.20353 0.20615 0.20892 0.21284 0.21391 0.21811 0.22009 0.22221 0.22457 0.22791 0.22991 0.23088 0.23328 0.23758 0.24440 0.24454 0.25104 0.25338 0.25707 0.26045 0.26532 0.26601 0.27131 0.27449 0.27736 0.28027 0.28533 0.28682 0.28986 0.29150 0.29572 0.29871 0.30408 0.30645 0.30661 0.31030 0.31179 0.31983 0.32236 0.32774 0.32988 0.33395 0.33659 0.33944 0.34398 0.34611 0.35351 0.35998 0.36462 0.36834 0.37221 0.37499 0.38885 0.39168 0.40820 0.41174 0.41940 0.42483 0.43298 0.43768 0.44416 0.45426 0.48322 0.49289 0.49500 0.50017 0.51321 0.51697 0.52495 0.52983 0.53321 0.53551 0.53915 0.54278 0.54536 0.54753 0.54887 0.55556 0.56476 0.57216 0.57776 0.58739 0.59193 0.59860 0.60199 0.60986 0.61397 0.62063 0.63096 0.63478 0.63578 0.63980 0.64428 0.64526 0.65423 0.65491 0.66109 0.66639 0.67001 0.67672 0.68220 0.68294 0.68977 0.69399 0.69541 0.69859 0.70112 0.70340 0.70885 0.71509 0.72124 0.72485 0.72777 0.73300 0.73392 0.73995 0.74555 0.75042 0.75172 0.75503 0.76507 0.76856 0.77218 0.77477 0.78992 0.79138 0.79733 0.80426 0.81029 0.81470 0.82621 0.83439 0.84250 0.84316 0.85322 0.85983 0.86480 0.86843 0.88451 0.89389 0.89713 0.91533 0.92561 0.93564 0.93874 0.95083 0.95807 0.96410 0.96785 0.97172 0.97935 0.99697 0.99831 1.01110 1.01545 1.02726 1.03643 1.04529 1.04713 1.04908 1.06288 1.08224 1.09439 1.09709 1.10234 1.11091 1.12672 1.12934 1.15165 1.16064 1.17975 1.18315 1.21154 1.21851 1.23023 1.23842 1.24776 1.25199 1.27233 1.30785 1.33105 1.34086 1.36083 1.37270 1.40323 1.40769 1.42256 1.43519 1.43715 1.44061 1.44576 1.45682 1.46401 1.47716 1.49118 1.49521 1.50002 1.51337 1.52272 1.53851 1.54815 1.55595 1.56384 1.56680 1.57207 1.57435 1.57520 1.57963 1.58407 1.59052 1.59420 1.59604 1.60022 1.60797 1.61218 1.62029 1.62711 1.63524 1.63777 1.64354 1.65022 1.65239 1.66460 1.67494 1.68459 1.69339 1.69742 1.71224 1.71861 1.72380 1.72852 1.74240 1.75177 1.75323 1.75596 1.76013 1.76581 1.77694 1.78748 1.80126 1.80775 1.81129 1.81631 1.82271 1.82527 1.84259 1.86008 1.87680 1.89776 1.90247 1.90564 1.91409 1.92138 1.93157 1.93730 1.96054 1.96977 1.97460 1.97998 1.98654 1.99029 1.99766 2.00248 2.02064 2.02414 2.02962 2.03953 2.04334 2.05020 2.05140 2.07520 2.10439 2.10650 2.12760 2.14558 2.15069 2.16305 2.16474 2.17197 2.17459 2.19775 2.23208 2.23365 2.23525 2.24185 2.26680 2.27789 2.28836 2.30717 2.31084 2.32766 2.33112 2.35252 2.39168 2.39909 2.41582 2.42369 2.43682 2.44073 2.44302 2.44445 2.45498 2.47105 2.48408 2.49237 2.49795 2.50083 2.50293 2.50768 2.51500 2.52244 2.52594 2.54061 2.55955 2.57371 2.58111 2.58348 2.58863 2.60629 2.61307 2.62443 2.63449 2.64887 2.65396 2.65753 2.66041 2.67457 2.68167 2.69828 2.70713 2.71430 2.71807 2.73309 2.73800 2.75366 2.77385 2.78116 2.78364 2.79727 2.81304 2.82727 2.83971 2.84570 2.85246 2.86421 2.87083 2.87750 2.89368 2.90523 2.92134 2.93635 2.94507 2.94686 2.96837 2.97514 3.00043 3.01037 3.03212 3.05023 3.05646 3.07350 3.11536 3.13134 3.13877 3.18091 3.19543 3.23252 3.26913 3.28508 3.28891 3.29102 3.30798 3.38748 3.43174 3.43471 3.46297 3.52328 3.56481 3.60426 3.65582 3.68287 3.70536 3.73009 3.73215 3.75387 3.75538 3.75787 3.77042 3.78677 3.80317 3.81968 3.85052 3.86593 3.88312 3.99174 4.04538 4.08974 4.14576 4.18859 4.26664 4.30551 4.34330 4.39042 4.58967 4.85815 7.20190 14.01406 14.02316 14.11669 23.59577 23.72940 23.75533 23.86385 23.91917 23.92164 23.92827 23.94462 23.96724 23.97257 23.99159 24.00762 24.06006 24.10094 24.18271 24.18909 24.25933 43.76251 43.87083 44.08407 88.09318 163.38029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 C C C C C H C H C H H C H C C H H C H H H Au P C H H H C H H H C H H H C H C H C H H H -0.278213 -0.221683 0.296516 0.524305 -0.081013 0.137991 -0.345514 0.134488 -1.331697 0.166731 0.148500 0.596717 0.123379 0.357868 -0.417727 0.125884 0.122164 -0.753917 0.141812 0.174711 0.166321 0.215897 0.607194 -0.699837 0.202442 0.178136 0.202384 -0.731052 0.201951 0.180037 0.201894 -0.678848 0.201329 0.178334 0.202714 -0.475337 0.132543 -0.197728 0.123411 -0.279009 0.144506 0.150256 0.151160 0.00000 9.0379 -0.1298 0.3492 9.0455 -111.2635 -142.0434 -142.3833 1.1570 3.8717 3.2453 20.6332 -10.1466 -10.4866 1.1570 3.8717 3.2453 347.9654 -10.0525 -3.6192 73.0156 7.8786 -7.7362 71.9991 -17.3396 2.6355 -1.6808 -7561.7763 -2745.0594 -787.6793 -149.4592 55.1066 -90.4137 73.9476 -11.4026 10.5048 -1773.9836 -1447.9679 -611.2933 -7.3592 -3.7767 11.3567 GINC-KIMIK6013 EGARCIA 2023-07-18T00:00:00.000 0 single point 0 1 Version=EM64L-G09RevD.01 HF=-1139.6878146 RMSD=6.503e-09 Dipole=3.5557642,-0.0510848,0.1373852 Quadrupole=15.3403035,-7.5437709,-7.7965327,0.8602137,2.8785035,2.4128023 PG=C01 [X(C17H24Au1P1)] 0 -1.520946 -1.358138 -0.484648 0 -0.880566 -0.177458 -0.274239 0 -1.690668 1.070259 -0.190907 0 -3.021041 1.100717 -0.673751 0 -1.180705 2.246172 0.389479 0 -0.163951 2.238533 0.776458 0 -3.255575 3.424936 0.007651 0 -3.862329 4.32365 0.081963 0 -3.575362 -0.147525 -1.313791 0 -3.269981 -0.163422 -2.371589 0 -4.671912 -0.137346 -1.303738 0 -3.041806 -1.440587 -0.666898 0 -3.242151 -2.256155 -1.37356 0 -3.739422 -1.823911 0.637637 0 -4.361479 -3.004867 0.74982 0 -4.853624 -3.306937 1.672085 0 -4.403739 -3.711287 -0.076517 0 -3.688892 -0.850498 1.791257 0 -4.140212 -1.278152 2.692386 0 -4.215778 0.080154 1.549226 0 -2.653818 -0.568407 2.016657 0 1.193015 -0.056022 -0.084359 0 3.540316 0.094174 0.110342 0 4.123616 1.230133 1.435261 0 3.751436 2.239722 1.237716 0 5.21801 1.247615 1.47657 0 3.729111 0.896508 2.399529 0 4.412141 0.695187 -1.394348 0 4.208162 0.017079 -2.228123 0 5.492522 0.744017 -1.221483 0 4.040962 1.690359 -1.656364 0 4.382206 -1.495834 0.49716 0 3.996104 -1.890944 1.441391 0 5.464614 -1.350485 0.579556 0 4.173039 -2.220941 -0.294911 0 -1.946892 3.409097 0.492527 0 -1.521127 4.297909 0.951781 0 -3.781912 2.266217 -0.572043 0 -4.803698 2.264606 -0.947297 0 -0.845127 -2.706905 -0.517457 0 0.222097 -2.640443 -0.28423 0 -1.317792 -3.387981 0.204262 0 -0.952582 -3.179252 -1.505294