Gaussian 09 12-Jul-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3PW91 GenECP SP #p b3pw91 genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 432.1222109999998 1 1 AuxInfo=1/0/N:26,30,7,41,10,3,37,39,4,2,35,36,6,34;12,13,14,11;1/E:(1,2)(7,8)(11,12);(1,2,3);/CRV:4.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;;/rA:44AuC3C3C3HC3CHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1s2;;s4;s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5495.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p b3pw91 genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldi 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=-6,124=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 44 197 12 12 12 1 12 12 1 1 12 31 12 12 12 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 196.9666000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 1 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 1 1 1 0 0 0 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 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) 2 3 4 6 7 10 12 13 14 26 30 34 35 36 37 39 41 5 8 9 15 16 17 18 19 20 21 22 23 24 25 27 28 29 31 32 33 38 40 42 43 44 11 6-311+G(d,p) 1 SDD 1 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 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 15 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 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 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 408 DFT=T Ex+Corr=B3PW91 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 44 44 44 1.00e+00 60 F Grimme-D3 -0.0565105725 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 0 432.1222109999998 AuxInfo=1/0/N:26,30,7,41,10,3,37,39,4,2,35,36,6,34;12,13,14,11;1/E:(1,2)(7,8)(11,12);(1,2,3);/CRV:4.3,6.2,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;;/rA:44AuC3C3C3HC3CHHCP4CCCHHHHHHHHHHHCHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s1s2;;s4;s4;s3;s7;s7;s4s7;s1;s11;s11;s11;s14;s14;s14;s12;s12;s12;s13;s13;s13;s10;s10;s6;s26;s26;s26;s6;s30;s30;s30;s2;s34;s34;s35;s35;s36;s36;s37s39;s37;s39;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300388 0.000000 2.237458 1.254420 0.000000 4.049145 3.523684 2.933825 0.000000 4.870990 3.856259 3.357825 1.100761 0.000000 4.015875 3.788428 3.543535 1.353934 2.102930 0.000000 3.249730 2.687370 1.477302 2.540441 2.883107 3.592798 0.000000 3.465023 3.367929 2.136087 3.490039 3.894786 4.509439 1.103838 0.000000 4.189692 3.066093 2.088659 2.837523 2.741419 4.040770 1.107033 1.782904 0.000000 3.630154 3.538054 2.508282 1.506317 2.202916 2.570955 1.563343 2.202402 2.204676 0.000000 2.303128 4.550651 4.502268 5.753020 6.740861 5.405812 5.261138 5.236384 6.306202 5.284931 0.000000 3.442204 5.621647 5.323320 5.694727 6.781304 5.234687 5.698881 5.675623 6.789694 5.232226 1.836492 0.000000 3.482876 5.639440 5.472496 7.145667 8.099193 7.017458 6.111023 5.770668 7.139283 6.385363 1.836465 2.932388 0.000000 3.450047 5.296265 5.633902 6.788390 7.723225 6.153317 6.644740 6.796605 7.609427 6.651805 1.838110 2.930703 2.934823 0.000000 3.571108 5.163567 5.590886 6.369959 7.279634 5.560169 6.617814 6.936905 7.537169 6.468922 2.433715 3.145408 3.897618 1.101912 0.000000 4.424248 6.374209 6.642021 7.679240 8.656565 7.006498 7.567125 7.644437 8.570222 7.492252 2.443923 3.084051 3.089252 1.103547 1.803139 0.000000 3.598955 5.178071 5.682463 7.213319 8.065520 6.657163 6.844261 6.990520 7.737228 7.079233 2.436940 3.896369 3.155061 1.101915 1.794652 1.803174 0.000000 3.577863 5.516640 5.296097 5.201180 6.285592 4.532441 5.683395 5.857311 6.726028 5.009201 2.430851 1.101560 3.893548 3.128009 2.943154 3.387029 4.149232 0.000000 4.419047 6.641157 6.388343 6.769880 7.861071 6.253249 6.775598 6.692752 7.872101 6.308427 2.443927 1.103438 3.073397 3.100796 3.433907 2.847720 4.104544 1.803216 0.000000 3.569758 5.687018 5.150250 5.430325 6.513783 5.193000 5.254558 5.093235 6.353436 4.734251 2.434867 1.101754 3.168012 3.896899 4.156804 4.098841 4.766791 1.793942 1.802847 0.000000 3.625357 5.725063 5.326817 6.979492 7.918836 7.031969 5.725364 5.217483 6.752041 6.021416 2.435330 3.153138 1.102016 3.899869 4.765494 4.096111 4.172816 4.174727 3.398205 2.992597 0.000000 4.447930 6.651874 6.509260 7.984594 8.980844 7.749967 7.117788 6.779357 8.168695 7.262981 2.441091 3.082988 1.103298 3.088317 4.092882 2.835964 3.420401 4.080094 2.816206 3.435877 1.802500 0.000000 3.630638 5.533623 5.520929 7.555556 8.431745 7.473776 6.320991 5.984238 7.269937 6.826741 2.433652 3.896264 1.101735 3.150917 4.167934 3.416171 2.973715 4.759566 4.081792 4.182770 1.794677 1.803122 0.000000 4.651561 4.525623 3.428402 2.162234 2.530053 3.328040 2.158424 2.504695 2.469080 1.106784 6.190967 5.971665 7.159711 7.646399 7.491428 8.436325 8.109020 5.781684 7.004119 5.327567 6.669303 8.011095 7.646280 0.000000 3.202577 3.817361 2.827617 2.176206 3.120118 2.759516 2.179761 2.472958 3.096157 1.103862 4.467127 4.215855 5.556359 5.927967 5.807231 6.678277 6.465846 4.051986 5.270110 3.654760 5.181116 6.360020 6.122709 1.777974 0.000000 5.141553 4.531736 4.602053 2.494951 2.658045 1.513731 4.809582 5.821476 5.031774 3.939616 6.506364 6.393507 8.215336 6.924432 6.157804 7.783789 7.363855 5.564193 7.345826 6.504508 8.349122 8.913184 8.604582 4.587838 4.262925 0.000000 5.926140 5.570915 5.582948 3.232854 3.440008 2.174044 5.684935 6.642507 5.950637 4.611979 7.016527 6.646892 8.765451 7.364854 6.529805 8.122608 7.914465 5.713614 7.516267 6.770835 8.909818 9.368853 9.248734 5.135791 4.809519 1.107696 0.000000 4.984208 4.329306 4.689645 3.230056 3.438662 2.169176 5.217136 6.231266 5.482121 4.579080 6.283778 6.371953 8.038170 6.434434 5.595537 7.318363 6.782846 5.534817 7.282227 6.655678 8.309271 8.715695 8.338615 5.377850 4.819805 1.108377 1.772056 0.000000 5.739657 4.722180 4.779573 2.630349 2.315619 2.185768 4.868849 5.935627 4.842950 4.132913 7.342496 7.331217 8.985604 7.827617 7.100898 8.736717 8.183476 6.562107 8.322473 7.365805 9.060530 9.752667 9.311837 4.640590 4.704968 1.103443 1.792194 1.789217 0.000000 3.552963 4.171135 3.957767 2.542737 3.515283 1.512666 4.178195 4.870582 4.920816 3.147079 4.332260 3.902532 6.027481 5.014381 4.407491 5.749310 5.689107 3.087307 4.857430 3.998346 6.135110 6.621098 6.610779 3.974850 2.757522 2.541972 2.814965 2.806967 3.504865 0.000000 3.153031 4.215600 3.753282 2.729880 3.819251 2.197369 3.804485 4.281741 4.702370 2.761360 3.752510 3.154737 5.297066 4.780668 4.391779 5.453858 5.514261 2.526921 4.163474 3.037302 5.271316 5.894776 5.973305 3.546217 2.033190 3.510452 3.808183 3.845500 4.363404 1.101522 0.000000 3.151696 3.852928 3.946184 3.234002 4.131557 2.166981 4.538956 5.233358 5.302600 3.832088 3.817409 3.709101 5.614720 4.178028 3.467317 4.976028 4.786072 2.890471 4.619338 4.081116 5.908254 6.191592 6.096043 4.794343 3.442255 2.851838 3.239519 2.667656 3.851151 1.109234 1.782077 0.000000 4.566003 5.255939 5.056212 3.296475 4.175996 2.167105 5.179209 5.845100 5.885065 3.985073 4.990801 4.229864 6.696682 5.509026 4.804646 6.100858 6.293096 3.255730 5.033664 4.367501 6.832243 7.155359 7.368320 4.643872 3.558310 2.762325 2.578685 3.087563 3.791437 1.107396 1.786802 1.775739 0.000000 3.178053 1.433671 2.684535 4.514442 4.718919 4.498039 4.081097 4.784320 4.302405 4.836335 5.134498 6.372745 6.272803 5.405082 5.162700 6.507584 5.087834 6.188970 7.312364 6.644229 6.566519 7.220488 6.013253 5.835993 5.115155 4.840905 5.880544 4.332856 4.998343 4.863539 5.137268 4.291922 5.860110 0.000000 4.205509 2.476709 3.604073 5.742154 5.810393 5.857608 4.939027 5.505012 4.983392 5.951686 6.070006 7.498463 6.932697 6.254343 6.143631 7.330573 5.722733 7.427955 8.388532 7.765338 7.229840 7.898248 6.466884 6.876114 6.294063 6.136390 7.193894 5.605855 6.162248 6.273973 6.498537 5.692844 7.276570 1.416644 0.000000 3.649358 2.459938 3.608991 4.641741 4.894997 4.222009 4.924035 5.738258 5.214648 5.295130 5.247186 6.316180 6.650689 5.150395 4.644249 6.222934 4.920607 5.929235 7.199383 6.756399 7.094550 7.471755 6.492801 6.338155 5.487609 4.229994 5.165176 3.462548 4.522703 4.472203 4.997319 3.723904 5.309899 1.419252 2.458312 0.000000 5.324245 3.749925 4.940394 6.815257 6.830111 6.761226 6.284062 6.894086 6.292420 7.198984 6.955343 8.422958 7.846802 6.801216 6.607439 7.838204 6.156523 8.288627 9.244407 8.817676 8.277719 8.731692 7.309460 8.142531 7.532978 6.786829 7.792324 6.087575 6.793182 7.153139 7.510030 6.452444 8.070629 2.433103 1.400704 2.819032 0.000000 4.405812 2.702900 3.568297 6.022869 6.055910 6.353490 4.769703 5.173095 4.729286 6.001878 6.333438 7.804558 6.960903 6.736175 6.771794 7.790975 6.184594 7.857340 8.703188 7.953641 7.131215 7.979705 6.432420 6.836564 6.382419 6.793249 7.877128 6.394759 6.760271 6.808585 6.890936 6.333348 7.864414 2.175969 1.094197 3.446293 2.176308 0.000000 4.898818 3.739936 4.944451 5.925614 6.077838 5.417757 6.272857 7.080450 6.476968 6.670623 6.253048 7.395524 7.597945 5.807181 5.250800 6.818382 5.421834 6.985293 8.185951 7.947897 8.158237 8.347754 7.329667 7.697275 6.877956 5.143383 5.986571 4.216033 5.364469 5.651336 6.265310 4.818505 6.367897 2.436964 2.824570 1.399189 2.441809 3.918692 0.000000 3.410509 2.665499 3.565820 4.000726 4.390641 3.344148 4.730772 5.591718 5.139995 4.782227 4.858682 5.655939 6.450839 4.808098 4.156671 5.845043 4.812444 5.130001 6.552468 6.106200 6.879927 7.212905 6.473309 5.835347 4.882930 3.346780 4.209935 2.557869 3.835819 3.478253 4.114053 2.706007 4.251028 2.173089 3.442801 1.094900 3.913735 4.339117 2.178676 0.000000 5.612294 4.240193 5.488759 6.894880 6.947015 6.577758 6.852593 7.577891 6.938403 7.508083 7.035899 8.378235 8.147834 6.600457 6.211995 7.604126 6.018544 8.095535 9.154092 8.899285 8.697191 8.937496 7.704014 8.502549 7.784705 6.364307 7.267762 5.502328 6.449117 6.891275 7.412116 6.088567 7.680072 2.806725 2.434983 2.431227 1.407012 3.432544 1.407556 3.432393 0.000000 6.205218 4.635327 5.757972 7.774062 7.731634 7.800575 7.053230 7.586142 6.982157 8.086866 7.796874 9.344939 8.523025 7.630128 7.518438 8.634709 6.893296 9.275855 10.141047 9.723824 8.940441 9.407717 7.882854 8.988413 8.451261 7.828675 8.844405 7.146535 7.772631 8.220384 8.539385 7.530805 9.153086 3.425704 2.162413 3.913667 1.094647 2.504787 3.433197 5.008381 2.173147 0.000000 5.547438 4.620011 5.763003 6.346748 6.519662 5.636345 7.034091 7.883876 7.274180 7.235933 6.656950 7.645654 8.112818 5.997052 5.287578 6.929569 5.693728 7.118782 8.370775 8.285111 8.743111 8.767167 7.916470 8.260573 7.391715 5.142445 5.831798 4.099769 5.435110 5.779674 6.515441 4.898301 6.332150 3.429949 3.919228 2.162474 3.433860 5.013358 1.094666 2.510718 2.174804 4.337294 0.000000 6.642715 5.335075 6.583226 7.899891 7.916484 7.518753 7.940314 8.669823 7.997827 8.573850 7.925980 9.275212 9.012520 7.311550 6.894888 8.255793 6.674382 8.969759 9.996340 9.857129 9.623721 9.746619 8.525685 9.564533 8.849490 7.172307 8.013571 6.248388 7.234900 7.814926 8.388174 6.973693 8.537279 3.901629 3.424487 3.421529 2.170365 4.335483 2.171008 4.337517 1.094905 2.500330 2.502902 0.000000 0.2912978 0.2132510 0.1655879 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= 601 601 601 601 601 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1138.57194998811 -1138.92208314874 -0.350133160630 -1139.81433684330 -0.892253694561 -1139.83824950886 -0.023912665561 -1139.84621663404 -0.007967125180 -1139.84658957772 -0.000372943680 -1139.84664286813 -0.000053290411 -1139.84664972526 -0.000006857136 -1139.84665048652 -0.000000761259 -1139.84665065199 -0.000000165465 -1139.84665067668 -0.000000024694 -1139.84665067774 -0.000000001062 -1139.84665067780 -0.000000000052 -1139.84665067801 -0.000000000210 -1139.84665067785 0.000000000156 -1139.84665068 15 1.044875175942e+03 -6.087146659604e+03 2.163506670173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1149599 IEndB= 1149599 NGot= 2952790016 MDV= 2952030990 LenX= 2952030990 LenY= 2951657058 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. PT6026S 2023-07-12T18:12:15.000 -10.20692 -10.20640 -10.20106 -10.19878 -10.19851 -10.19698 -10.19650 -10.19611 -10.19042 -10.18818 -10.17055 -10.17041 -10.16596 -6.62082 -4.77788 -4.77783 -4.77645 -4.20280 -2.39364 -2.37253 -2.36780 -0.90040 -0.86022 -0.83162 -0.81421 -0.80605 -0.78281 -0.77129 -0.73269 -0.73231 -0.71415 -0.70623 -0.66136 -0.64080 -0.63819 -0.59207 -0.57293 -0.53857 -0.52385 -0.50687 -0.49472 -0.49145 -0.48010 -0.46784 -0.46730 -0.46627 -0.46338 -0.45549 -0.44834 -0.44625 -0.43961 -0.43918 -0.43540 -0.42386 -0.41987 -0.40946 -0.39752 -0.39465 -0.39380 -0.38918 -0.38748 -0.38130 -0.38056 -0.37267 -0.36796 -0.36335 -0.35009 -0.34603 -0.34459 -0.33664 -0.30531 -0.29927 -0.29082 -0.27596 -0.25619 -0.09487 -0.04982 -0.03910 -0.02754 -0.02178 -0.01169 -0.00721 -0.00248 0.00447 0.01366 0.01553 0.01648 0.02616 0.03010 0.03241 0.03319 0.03646 0.03883 0.04240 0.04745 0.04958 0.05097 0.05353 0.05922 0.06058 0.06424 0.06606 0.07101 0.07470 0.07661 0.07908 0.08292 0.08541 0.08697 0.08830 0.09401 0.09586 0.09623 0.09817 0.10167 0.10389 0.10640 0.11044 0.11348 0.11647 0.11857 0.12157 0.12448 0.12880 0.13459 0.13731 0.13815 0.14004 0.14014 0.14228 0.14535 0.14927 0.15204 0.15412 0.15429 0.15987 0.16250 0.16621 0.16839 0.17391 0.17746 0.17916 0.17980 0.18094 0.18329 0.18665 0.19042 0.19295 0.19533 0.19808 0.19925 0.20154 0.20663 0.20847 0.20998 0.21340 0.21606 0.21742 0.21905 0.22193 0.22566 0.22930 0.23171 0.23503 0.23710 0.24024 0.24068 0.24492 0.24598 0.24831 0.24965 0.25623 0.25779 0.26034 0.26541 0.26793 0.27215 0.27773 0.28085 0.28511 0.28639 0.28941 0.29096 0.29806 0.29944 0.30125 0.30550 0.30889 0.31226 0.31740 0.32380 0.32751 0.32802 0.33695 0.34572 0.34621 0.35402 0.35810 0.36118 0.36772 0.37135 0.38090 0.38748 0.40103 0.40436 0.41131 0.42246 0.43465 0.44225 0.45787 0.46423 0.46950 0.48124 0.48870 0.49155 0.50202 0.50856 0.51181 0.51592 0.51800 0.52103 0.52788 0.53143 0.53364 0.53668 0.54103 0.55431 0.55703 0.56312 0.56954 0.57131 0.57695 0.58526 0.59088 0.59715 0.60281 0.60516 0.61372 0.61842 0.61882 0.62216 0.62944 0.63643 0.63921 0.64356 0.65037 0.65358 0.65955 0.66297 0.66426 0.66865 0.67628 0.67860 0.68206 0.68594 0.68838 0.69116 0.69426 0.69562 0.70498 0.70540 0.71223 0.71389 0.72031 0.72323 0.72863 0.73785 0.74550 0.74714 0.75379 0.75668 0.76302 0.76598 0.76762 0.77390 0.78283 0.78619 0.79178 0.80236 0.80884 0.81003 0.81851 0.82450 0.82741 0.83483 0.83848 0.84346 0.85626 0.86114 0.86664 0.87890 0.88802 0.89040 0.89642 0.91639 0.92662 0.93597 0.93938 0.94634 0.96199 0.96645 0.97249 0.97998 0.98767 0.98960 0.99770 1.00156 1.01380 1.01882 1.02607 1.03578 1.04987 1.05250 1.05609 1.06593 1.06788 1.08846 1.09793 1.09918 1.11383 1.12684 1.14517 1.16120 1.17942 1.19395 1.20720 1.22265 1.23129 1.24036 1.28654 1.29713 1.31201 1.32810 1.36808 1.37713 1.39326 1.40548 1.41031 1.41380 1.41735 1.42555 1.43234 1.43736 1.44293 1.45277 1.46344 1.47015 1.47374 1.48081 1.48855 1.50243 1.51637 1.52346 1.52922 1.53742 1.54269 1.54426 1.54979 1.55193 1.55532 1.55764 1.56162 1.57202 1.57726 1.58393 1.59650 1.59982 1.60308 1.60907 1.61556 1.62462 1.63153 1.63199 1.63538 1.64068 1.64877 1.66231 1.66983 1.67907 1.69332 1.70125 1.70535 1.70819 1.71423 1.72152 1.72714 1.73083 1.74131 1.74673 1.75315 1.75713 1.76329 1.78276 1.79094 1.80275 1.80578 1.80642 1.80908 1.82342 1.83683 1.85268 1.86712 1.88066 1.88832 1.89789 1.90581 1.91732 1.92518 1.92639 1.93852 1.94301 1.95301 1.96305 1.97076 1.97582 1.99237 1.99402 2.00230 2.00936 2.01881 2.03794 2.04495 2.05874 2.06709 2.09267 2.10809 2.11523 2.12785 2.14531 2.14557 2.15542 2.16428 2.18684 2.20554 2.20645 2.21732 2.23719 2.26224 2.27261 2.28861 2.29342 2.30714 2.33383 2.36009 2.37775 2.39461 2.39852 2.42171 2.42571 2.42963 2.43518 2.44228 2.44481 2.45041 2.47022 2.47791 2.48022 2.48672 2.49378 2.49844 2.50296 2.51182 2.51923 2.51971 2.52882 2.55061 2.55454 2.56163 2.56812 2.57221 2.57820 2.61010 2.61818 2.62687 2.64389 2.65211 2.65454 2.66279 2.67521 2.67667 2.68441 2.68880 2.69179 2.69914 2.70754 2.71212 2.73143 2.73712 2.74732 2.75816 2.76491 2.78082 2.79115 2.80271 2.82084 2.82927 2.83106 2.85022 2.85136 2.86341 2.88694 2.90223 2.91257 2.92096 2.93701 2.94741 2.95584 2.96406 2.97359 2.99430 3.03894 3.04661 3.05573 3.07229 3.08722 3.10182 3.11762 3.15567 3.15724 3.17667 3.19771 3.25126 3.26823 3.27618 3.29521 3.32488 3.35707 3.42124 3.45706 3.47852 3.49820 3.56253 3.64366 3.67528 3.67780 3.69671 3.70133 3.72442 3.72853 3.73625 3.74370 3.75624 3.79257 3.80184 3.81916 3.85040 3.91123 3.95640 4.00296 4.04033 4.13136 4.13213 4.17634 4.24723 4.31871 4.43178 4.79360 7.17487 13.99871 14.01058 14.06613 23.56737 23.71578 23.73177 23.84714 23.90686 23.90743 23.91620 23.91819 23.92496 23.94013 23.96157 23.98131 24.01178 24.06014 24.14341 24.21977 24.78762 44.23819 44.30873 44.40929 89.15981 163.37825 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 44 Au C C C H C C H H C P C C C H H H H H H H H H H H C H H H C H H H C C C C H C H C H H H 0.637983 0.611638 0.285298 -0.475805 0.150412 0.834959 -1.120036 0.223207 0.229898 -0.090878 0.456514 -0.854196 -0.714681 -0.842840 0.247330 0.229004 0.248454 0.250682 0.230922 0.252989 0.240394 0.220797 0.240954 0.200216 0.167950 -0.707718 0.180733 0.170093 0.167695 -0.972549 0.160521 0.185018 0.182715 0.778128 -0.474304 -0.522669 -0.156503 0.179723 -0.503604 0.179555 -0.242441 0.178146 0.176584 0.179712 1.00000 1.5180 -0.4468 4.5557 4.8227 -107.9183 -114.9615 -111.9392 -6.7389 -1.9973 10.6036 3.6881 -3.3552 -0.3329 -6.7389 -1.9973 10.6036 -221.1000 170.9688 200.2754 -70.4746 18.6994 39.3756 -135.1908 91.2708 51.7872 -18.6602 -3162.1573 -2521.2626 -3584.4422 594.5482 296.4993 672.2030 -269.6252 323.5164 -182.9923 -899.4349 -1319.4927 -1082.2016 -92.8222 131.0621 371.4920 GINC-KIMIK6003 EGARCIA 2023-07-12T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1139.8466507 RMSD=3.696e-09 Dipole=-0.9585996,0.7547436,2.4081899 Quadrupole=2.7419783,-2.4945048,-0.2474735,-5.0102373,-1.484924,7.8835152 PG=C01 [X(C17H25Au1P1)] 0 -0.012162 -0.698045 0.534831 0 0.954948 -2.102835 -1.008882 0 -0.262119 -1.975728 -1.284857 0 -0.48738 0.022346 -3.421276 0 -0.254612 -0.55664 -4.328066 0 0.365553 1.015954 -3.077203 0 -1.493747 -1.897849 -2.096921 0 -2.374695 -2.202068 -1.505448 0 -1.381499 -2.624422 -2.924577 0 -1.701104 -0.457997 -2.669521 0 -0.316775 0.773801 2.279904 0 -1.199549 2.295049 1.751494 0 -1.287939 0.087022 3.67911 0 1.275621 1.343851 2.999603 0 1.876473 1.826426 2.212006 0 1.082276 2.063773 3.813327 0 1.829935 0.477253 3.394521 0 -0.608259 2.802514 0.972848 0 -1.336537 2.969538 2.613976 0 -2.182057 2.021273 1.334856 0 -2.284044 -0.216888 3.318759 0 -1.396085 0.85063 4.46808 0 -0.767593 -0.795349 4.084674 0 -2.582185 -0.506841 -3.337564 0 -1.964227 0.214289 -1.83447 0 1.588759 1.31386 -3.91768 0 1.573239 2.357309 -4.289114 0 2.512654 1.214586 -3.313477 0 1.675264 0.638371 -4.785907 0 0.209718 1.910405 -1.867314 0 -0.732332 1.747817 -1.320087 0 1.041838 1.746438 -1.152407 0 0.254282 2.977026 -2.161693 0 2.358544 -2.324899 -0.819096 0 2.847236 -3.61041 -0.479209 0 3.258927 -1.241097 -0.98927 0 4.225793 -3.804323 -0.32445 0 2.143875 -4.43794 -0.346004 0 4.632968 -1.449845 -0.827515 0 2.860716 -0.254774 -1.248888 0 5.117127 -2.729242 -0.495933 0 4.606939 -4.797625 -0.066901 0 5.32879 -0.61561 -0.962336 0 6.193102 -2.888893 -0.371009