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) 483.5746109999999 1 1 AuxInfo=1/0/N:14,18,4,36,38,3,9,8,13,1,2,40,7,47;23,27,31,22;41,46;35/E:(1,2);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;;/rA:47nC3C3C3C3HHC3C3CHHHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3CHHHHOCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s7s9s13;;s41;s41;s41;;s41s45;s8;/rC:1.9075,2.8537,.4506;1.4149,1.5606,.2161;2.3242,.504,.0748;4.17,2.0518,.4205;1.9788,-.5041,-.1309;5.2383,2.2325,.4946;-.0726,1.5994,.0884;-.8459,.4895,-.1182;.7702,3.823,.5802;.8915,4.7504,.0134;.6319,4.1299,1.626;-2.5855,3.1603,.0332;-1.8002,3.5522,.6773;-1.9076,5.088,.6851;-1.7724,5.5362,-.306;-2.9104,5.3676,1.0214;-1.1889,5.5522,1.3676;-2.0286,2.9967,2.1025;-1.2568,3.3472,2.7966;-2.9965,3.3521,2.4691;-2.0346,1.9044,2.1126;.1255,-3.8113,.1125;-1.3558,-4.8943,.0583;-1.0615,-5.9463,.1323;-2.02,-4.6429,.8901;-1.8925,-4.7311,-.8807;1.0025,-4.2962,1.6508;1.2086,-5.3716,1.6452;1.9447,-3.7452,1.7227;.3837,-4.0484,2.5177;1.2025,-4.423,-1.2431;.7158,-4.2437,-2.2059;2.1537,-3.8835,-1.2238;1.3897,-5.495,-1.1233;-.3592,-1.5226,-.0254;3.6927,.7565,.1846;4.3953,-.0647,.073;3.2706,3.113,.5522;3.6272,4.1238,.7302;-.4649,3.0351,.1649;.3158,2.9615,-2.5824;.3079,1.8777,-2.4903;-.0215,3.2591,-3.5766;1.3066,3.3627,-2.3601;-.7227,4.4289,-1.6984;-.6664,3.4575,-1.6254;-2.5783,.7065,-.508;/R:/0/N:14,18,23,27,31,4,36,38,3,9,13,1,2,40,7,8,35,47,22;41,46/E:(1,2)(3,4,5);/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-119088.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 44 45 46 47 12 12 12 12 1 1 12 12 12 1 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 12 1 1 1 1 16 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 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 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 34.9688527 0 0 0 0 1 1 0 0 0 1 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 0 1 1 1 1 0 3 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 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 7 8 9 13 14 18 23 27 31 36 38 40 41 5 6 10 11 12 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 42 43 44 45 22 46 47 6-311+G(d,p) 35 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 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 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 1 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 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 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 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 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 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. 45 1 No pseudopotential on this center. 46 8 No pseudopotential on this center. 47 17 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 47 47 47 1.00e+00 60 F Grimme-D3 -0.0602314320 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 0 0 0 483.5746109999999 AuxInfo=1/0/N:14,18,4,36,38,3,9,8,13,1,2,40,7,47;23,27,31,22;41,46;35/E:(1,2);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;;/rA:47nC3C3C3C3HHC3C3CHHHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HC3CHHHHOCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s7s9s13;;s41;s41;s41;;s41s45;s8;/rC:1.9075,2.8537,.4505;1.4149,1.5606,.2161;2.3242,.504,.0748;4.17,2.0518,.4205;1.9788,-.5041,-.1309;5.2383,2.2324,.4946;-.0726,1.5994,.0884;-.8459,.4895,-.1182;.7703,3.823,.5802;.8915,4.7504,.0134;.6319,4.1299,1.626;-2.5855,3.1603,.0332;-1.8002,3.5522,.6773;-1.9076,5.088,.6851;-1.7724,5.5362,-.306;-2.9104,5.3676,1.0214;-1.1889,5.5522,1.3676;-2.0286,2.9967,2.1025;-1.2568,3.3472,2.7966;-2.9965,3.3521,2.4691;-2.0346,1.9044,2.1126;.1255,-3.8113,.1125;-1.3558,-4.8943,.0583;-1.0615,-5.9463,.1323;-2.02,-4.6429,.8901;-1.8925,-4.7311,-.8807;1.0025,-4.2962,1.6508;1.2086,-5.3716,1.6452;1.9447,-3.7452,1.7227;.3837,-4.0484,2.5177;1.2025,-4.423,-1.2431;.7158,-4.2437,-2.2059;2.1537,-3.8835,-1.2238;1.3897,-5.495,-1.1233;-.3592,-1.5226,-.0254;3.6927,.7565,.1846;4.3953,-.0647,.073;3.2706,3.113,.5522;3.6272,4.1238,.7302;-.4649,3.0351,.1649;.3158,2.9616,-2.5824;.3079,1.8777,-2.4903;-.0215,3.2591,-3.5765;1.3066,3.3627,-2.3601;-.7227,4.4289,-1.6984;-.6664,3.4575,-1.6254;-2.5783,.7065,-.508;/R:/0/N:14,18,23,27,31,4,36,38,3,9,13,1,2,40,7,8,35,47,22;41,46/E:(1,2)(3,4,5);/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4; 0.000000 1.403445 0.000000 2.415719 1.401143 0.000000 2.400525 2.805958 2.433499 0.000000 3.408522 2.168314 1.085342 3.411434 0.000000 3.388490 3.891942 3.414016 1.086023 4.301644 0.000000 2.371753 1.493458 2.635269 4.279502 2.946382 5.363870 0.000000 3.673432 2.523931 3.176011 5.281077 2.994418 6.358509 1.368407 0.000000 1.499897 2.380394 3.699389 3.836732 4.548612 4.743464 2.428252 3.769809 0.000000 2.195636 3.238757 4.481939 4.265701 5.367746 5.046376 3.296019 4.603344 1.093694 0.000000 2.153530 3.033513 4.291535 4.276631 5.135689 5.108744 3.043700 4.298695 1.098652 1.747286 0.000000 4.522813 4.312300 5.582394 6.856790 5.855620 7.892155 2.958782 3.190972 3.464050 3.823447 3.718762 0.000000 3.779733 3.809943 5.163790 6.161137 5.602454 7.163458 2.672949 3.305032 2.586472 3.020223 2.673764 1.088644 0.000000 4.427460 4.868404 6.268451 6.798919 6.858711 7.697683 3.986681 4.787322 2.963485 2.898346 2.872688 2.144895 1.539591 0.000000 4.616275 5.122155 6.499973 6.926788 7.112480 7.791370 4.306160 5.134413 3.191491 2.795716 3.389831 2.533965 2.214448 1.096109 0.000000 5.464304 5.818103 7.207785 7.841420 7.727227 8.746930 4.808679 5.418196 4.015989 3.981486 3.800751 2.440155 2.155680 1.094068 1.756595 0.000000 4.208441 4.902902 6.284697 6.470507 6.997072 7.286436 4.301980 5.287323 2.729214 2.608669 2.324898 3.074428 2.202316 1.094390 1.772433 1.765632 0.000000 4.271088 4.180687 5.410319 6.491807 5.770863 7.481755 3.136049 3.551909 3.291403 3.995848 2.930773 2.149140 1.546597 2.529244 3.509315 2.750929 2.788485 0.000000 3.969921 4.121716 5.321202 6.064083 5.819959 6.980519 3.433866 4.102591 3.040965 3.785574 2.355860 3.071956 2.197491 2.812897 3.831931 3.157219 2.628459 1.095611 0.000000 5.326563 5.267415 6.492615 7.566066 6.810597 8.541887 4.157991 4.417421 4.240017 4.806492 3.805396 2.477727 2.163750 2.716882 3.737582 2.483002 3.053008 1.094345 1.770291 0.000000 4.382222 3.951431 5.011270 6.432833 5.190543 7.457911 2.835462 2.896778 3.727751 4.590049 3.507141 2.490897 2.197787 3.491283 4.371270 3.735178 3.817929 1.092357 1.776114 1.774324 0.000000 6.907345 5.525434 4.843279 7.129357 3.798832 7.925438 5.414361 4.415184 7.675663 8.596416 8.099992 7.480586 7.632026 9.146509 9.547355 9.710584 9.538219 7.412742 7.769103 8.161800 6.429275 0.000000 8.416323 7.026216 6.533355 8.883332 5.516267 9.719203 6.619347 5.410797 8.987934 9.903142 9.372595 8.147969 8.480773 10.017163 10.445129 10.423596 10.529541 8.179190 8.685073 8.746849 7.134652 1.835841 0.000000 9.292800 7.905278 7.285117 9.561411 6.239392 10.330056 7.610365 6.444319 9.949587 10.874161 10.326152 9.233798 9.542746 11.080502 11.512808 11.498445 11.565371 9.208386 9.669855 9.780899 8.154896 2.442902 1.094923 0.000000 8.474523 7.122954 6.784367 9.129892 5.844858 10.005463 6.587993 5.360702 8.919211 9.873169 9.194404 7.870475 8.200809 9.733727 10.252106 10.050924 10.240070 7.735232 8.249813 8.207787 6.660499 2.428889 1.093696 1.786560 0.000000 8.587334 7.192246 6.789758 9.189948 5.780761 10.061378 6.657875 5.378878 9.077296 9.922179 9.548566 7.974375 8.429078 9.943227 10.284094 10.326637 10.549737 8.284774 8.898676 8.819254 7.280830 2.430048 1.093744 1.786982 1.777515 0.000000 7.306164 6.044034 5.222309 7.200198 4.302004 7.867731 6.193121 5.426691 8.192689 9.194208 8.434281 8.431472 8.390439 9.872383 10.402119 10.444910 10.093215 7.910591 8.052222 8.669379 6.919861 1.835917 2.907863 3.047774 3.135988 3.870246 0.000000 8.340914 7.080988 6.183342 8.085559 5.238334 8.682379 7.256706 6.456256 9.266380 10.257560 9.519014 9.475597 9.466946 10.956057 11.474864 11.518932 11.187228 8.984223 9.133489 9.719278 7.979759 2.440657 3.053252 2.787906 3.394806 4.050566 1.094989 0.000000 6.720536 5.540997 4.573385 6.344529 3.733872 6.934593 5.941854 5.395339 7.743524 8.729636 7.984436 8.429948 8.268585 9.692423 10.201818 10.349326 9.817755 7.834862 7.855288 8.680168 6.921381 2.430298 3.870912 4.051057 4.149421 4.740636 1.093793 1.786854 0.000000 7.364362 6.149938 5.518875 7.479721 4.703353 8.192000 6.165011 5.390064 8.115491 9.162308 8.230523 8.182560 8.119429 9.595932 10.221829 10.087181 9.796278 7.458186 7.580458 8.136059 6.438004 2.430662 3.128980 3.373591 2.963181 4.146878 1.093598 1.786778 1.777865 0.000000 7.504363 6.162626 5.222123 7.314123 4.146948 7.975087 6.298241 5.440035 8.456167 9.264227 9.039336 8.572297 8.735381 10.190650 10.436128 10.858176 10.584826 8.756943 9.096296 9.584561 7.859703 1.836163 2.908681 3.055726 3.870753 3.131325 2.903532 3.040089 3.131420 3.867098 0.000000 7.671327 6.328080 5.507179 7.646042 4.459251 8.347765 6.326682 5.403755 8.534387 9.265461 9.209107 8.410201 8.684359 10.115352 10.268695 10.767650 10.599843 8.860960 9.302542 9.660890 8.000801 2.431094 3.137094 3.394801 4.150761 2.966011 3.867667 4.043018 4.146318 4.739309 1.093605 0.000000 6.946528 5.679620 4.578884 6.480536 3.556050 7.062064 6.061428 5.416979 8.034827 8.812951 8.640193 8.582319 8.633486 10.031282 10.246341 10.782880 10.340284 8.711667 8.948656 9.618560 7.885022 2.429871 3.870658 4.053541 4.739678 4.148251 3.123896 3.367321 2.957094 4.142368 1.093714 1.778100 0.000000 8.511496 7.181669 6.188454 8.189455 5.122568 8.783066 7.344185 6.467047 9.492619 10.320260 10.038528 9.594497 9.760571 11.231312 11.504499 11.878026 11.614396 9.705618 10.027646 10.507876 8.771991 2.441342 3.048740 2.790762 4.050369 3.378655 3.046727 2.777166 3.386585 4.044971 1.094812 1.786607 1.786216 0.000000 4.951369 3.565348 3.364164 5.786872 2.552353 6.760321 3.137170 2.072217 5.496998 6.396529 5.971621 5.185512 5.321974 6.826579 7.204288 7.421567 7.258187 5.266754 5.699493 6.077894 4.372911 2.343526 3.516936 4.481914 3.651437 3.657547 3.515214 4.479258 3.647451 3.660497 3.511946 3.648884 3.650303 4.477052 0.000000 2.766928 2.415807 1.395937 1.400439 2.150851 2.159463 3.859705 4.556545 4.254476 4.881298 4.777697 6.724421 6.183091 7.097617 7.276922 8.097201 6.944702 6.436625 6.167004 7.530066 6.151198 5.796075 7.578600 8.217827 7.892171 7.902150 5.909014 6.771848 5.068239 6.283330 5.921706 6.291091 5.087439 6.789365 4.653604 0.000000 3.853365 3.397758 2.147727 2.156656 2.464516 2.483014 4.767721 5.273852 5.339656 5.955229 5.845483 7.689856 7.199341 8.164020 8.339880 9.153310 8.025514 7.399774 7.141748 8.488461 7.027124 5.680553 7.509987 8.023246 7.923556 7.888042 5.648478 6.386686 4.719423 6.159467 5.560617 6.016238 4.614073 6.320783 4.973883 1.086457 0.000000 1.391246 2.442635 2.816074 1.397246 3.901133 2.156491 3.699054 4.927238 2.599352 2.937930 3.024880 5.879293 5.091308 5.543665 5.660421 6.596132 5.148019 5.522511 5.058578 6.558050 5.660447 7.617753 9.260904 10.050575 9.394599 9.499558 7.826024 8.799692 7.082609 7.967602 8.018180 8.261625 7.304322 8.968970 5.915851 2.422065 3.404745 0.000000 2.156083 3.424691 3.902588 2.164198 4.987628 2.495686 4.524701 5.825500 2.876657 2.896602 3.126374 6.325522 5.457653 5.618335 5.676634 6.661277 5.063760 5.928005 5.359685 6.891471 6.236403 8.695329 10.325125 11.124230 10.429369 10.558061 8.867499 9.841220 8.107895 8.972199 9.100603 9.333353 8.372996 10.048047 6.952963 3.411869 4.308786 1.086557 0.000000 2.396441 2.389641 3.767440 4.744909 4.311079 5.768825 1.490308 2.589462 1.522758 2.192020 2.129923 2.128412 1.520818 2.562497 2.861213 3.486399 2.882085 2.490164 2.765963 3.437863 2.745199 6.872004 7.980017 9.001278 7.867431 7.965317 7.622931 8.698540 7.362494 7.512128 7.770826 7.745664 7.526834 8.823930 4.562886 4.741132 5.765284 3.756342 4.272012 0.000000 3.426957 3.316970 4.139293 4.969888 4.559193 5.850676 3.023148 3.678666 3.309196 3.204585 4.379019 3.911360 3.930853 4.487987 4.021354 5.402358 4.957616 5.238833 5.617422 6.053207 5.355817 7.291748 8.454673 9.413609 8.679954 8.182299 8.430055 9.386736 8.134365 8.669198 7.557198 7.226124 7.216563 8.648430 5.205855 4.891008 5.731606 4.310419 4.825928 2.856981 0.000000 3.487106 2.941185 3.540051 4.839270 3.745865 5.774420 2.621427 2.980772 3.664147 3.855037 4.703363 4.047889 4.157100 5.029714 4.741677 5.905070 5.534059 5.273042 5.706058 6.139106 5.164746 6.258736 7.424462 8.364669 7.704802 7.149078 7.466413 8.394364 7.214239 7.759136 6.484911 6.141506 6.180811 7.575963 4.252317 4.457442 5.200921 4.422717 5.141433 2.997796 1.087805 0.000000 4.483622 4.396849 5.140516 5.916264 5.480459 6.730019 4.023566 4.506703 4.268899 3.993097 5.315247 4.428852 4.620026 5.006415 4.352847 5.825246 5.573644 6.028989 6.492372 6.738634 6.184999 7.976273 9.026095 9.978814 9.294449 8.637878 9.244235 10.162126 9.000470 9.523861 8.121440 7.662513 7.828422 9.200238 5.965652 5.848435 6.623767 5.282592 5.710380 3.774249 1.091154 1.787966 0.000000 2.918903 3.145825 3.890548 4.201095 4.513718 4.988478 3.317628 4.232569 3.024078 2.780501 4.114966 4.573603 4.348982 4.751963 4.292267 5.765239 4.991701 5.583195 5.758719 6.468220 5.770212 7.679510 9.006408 9.923600 9.258515 8.828024 8.650919 9.609393 8.221887 8.920180 7.866127 7.630865 7.383569 8.944042 5.664948 4.354457 5.216034 3.521547 3.938825 3.101777 1.091827 1.794359 1.803950 0.000000 3.743985 4.057303 5.275641 5.837682 5.838645 6.720639 3.409011 4.246267 2.790758 2.374720 3.602261 2.842209 2.752007 2.742225 2.065638 3.614582 3.298422 4.266549 4.654110 4.868042 4.755838 8.479335 9.508338 10.540915 9.522653 9.270574 9.503695 10.533707 9.253937 9.532271 9.070239 8.805683 8.808817 10.162503 6.192813 6.043839 7.037310 4.769011 4.991275 2.341136 2.003233 2.863196 2.321076 2.385909 0.000000 3.361475 3.364700 4.534031 5.436228 4.992498 6.392262 2.596571 3.333532 2.657545 2.604710 3.565074 2.553878 2.568393 3.088319 2.699081 3.961068 3.690375 3.995605 4.462617 4.712233 4.272757 7.515448 8.547614 9.574773 8.589281 8.313315 8.581239 9.600245 8.361021 8.637480 8.108047 7.845699 7.874307 9.199257 5.239757 5.438161 6.396180 4.512336 4.942502 1.850427 1.458271 2.047714 2.064527 2.107536 0.975792 0.000000 5.064753 4.147219 4.941174 6.943406 4.730240 8.026995 2.726080 1.788911 4.702029 5.353901 5.155487 2.512759 3.179303 4.590270 4.900581 4.916821 5.378516 3.515886 4.431679 4.004610 2.932192 5.301533 5.760576 6.853530 5.557225 5.493415 6.519927 7.477968 6.726928 6.366896 6.414558 6.183745 6.631211 7.388007 3.182186 6.309351 7.040091 6.412864 7.191603 3.215825 4.214764 3.692093 4.740195 5.057514 4.326260 3.531506 0.000000 0.3241758 0.1289442 0.1050580 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= 657 657 657 657 657 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1674.88818644172 -1675.35407910916 -0.465892667437 -1676.13966235266 -0.785583243507 -1676.14699333260 -0.007330979939 -1676.18246997049 -0.035476637885 -1676.18377999480 -0.001310024310 -1676.18392077978 -0.000140784986 -1676.18393451010 -0.000013730315 -1676.18393687006 -0.000002359961 -1676.18393703722 -0.000000167158 -1676.18393705638 -0.000000019159 -1676.18393705805 -0.000000001677 -1676.18393705807 -0.000000000019 -1676.18393705807 0.000000000001 -1676.18393705815 -0.000000000075 -1676.18393706 15 1.580677723846e+03 -8.390747868672e+03 2.879846906195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1386813 IEndB= 1386813 NGot= 5502926848 MDV= 5502007588 LenX= 5502007588 LenY= 5501556676 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. PT4254.200S 2023-07-18T12:34:44.000 -10.25820 -10.22058 -10.21706 -10.21566 -10.20885 -10.20514 -10.19640 -10.19514 -10.19507 -10.19486 -10.19471 -10.19452 -10.19416 -10.18808 -10.18512 -9.48343 -7.24734 -7.23910 -7.23772 -6.60089 -4.76190 -4.76188 -4.75960 -4.18064 -2.36912 -2.34773 -2.34696 -1.11620 -0.92100 -0.87939 -0.86057 -0.82015 -0.80191 -0.79194 -0.75050 -0.74815 -0.73657 -0.72268 -0.72242 -0.71174 -0.67359 -0.65032 -0.61099 -0.60098 -0.58171 -0.57637 -0.55783 -0.53892 -0.51535 -0.50496 -0.50340 -0.48631 -0.47540 -0.46815 -0.46297 -0.45916 -0.45809 -0.45765 -0.45246 -0.44053 -0.43354 -0.43135 -0.43098 -0.42881 -0.42660 -0.41658 -0.41073 -0.40791 -0.39883 -0.38500 -0.38154 -0.37826 -0.37525 -0.37422 -0.37290 -0.36773 -0.36336 -0.36102 -0.34525 -0.33523 -0.33065 -0.32121 -0.31893 -0.31426 -0.29071 -0.27379 -0.26579 -0.24630 -0.11062 -0.04662 -0.03787 -0.03024 -0.02431 -0.02128 -0.01704 -0.00287 0.00002 0.00424 0.00575 0.01344 0.02064 0.02368 0.02472 0.02547 0.03117 0.03434 0.03569 0.03924 0.03999 0.04224 0.04565 0.04832 0.04960 0.05511 0.05684 0.06034 0.06569 0.06605 0.07189 0.07604 0.07849 0.07963 0.08186 0.08268 0.08739 0.08792 0.09238 0.09648 0.09869 0.09895 0.10193 0.10451 0.10510 0.10858 0.11304 0.11432 0.11742 0.11971 0.12198 0.12482 0.12645 0.13174 0.13206 0.13302 0.13549 0.13869 0.13993 0.14299 0.14427 0.14797 0.14877 0.14954 0.15389 0.15922 0.16133 0.16581 0.16860 0.17047 0.17174 0.17633 0.17973 0.18222 0.18529 0.18622 0.19095 0.19197 0.19461 0.19786 0.20181 0.20373 0.20658 0.21124 0.21149 0.21432 0.21527 0.21786 0.21906 0.22335 0.22692 0.23106 0.23591 0.23652 0.24168 0.24459 0.24569 0.24926 0.25187 0.25986 0.26060 0.26512 0.26743 0.26900 0.27484 0.27635 0.27965 0.28033 0.28690 0.28895 0.29209 0.29508 0.29573 0.29837 0.30482 0.30597 0.30957 0.31401 0.31571 0.32189 0.32372 0.32815 0.33256 0.33692 0.33942 0.34758 0.35140 0.35623 0.35943 0.36630 0.37230 0.38140 0.38716 0.39828 0.40324 0.41228 0.41307 0.41839 0.42495 0.42915 0.43514 0.44759 0.46087 0.46378 0.47550 0.47813 0.48364 0.49163 0.49963 0.50209 0.50918 0.51093 0.51604 0.51803 0.52187 0.52308 0.52521 0.53033 0.53636 0.53847 0.54485 0.54975 0.55898 0.56230 0.56333 0.56805 0.57158 0.57775 0.58274 0.59228 0.59699 0.60358 0.60653 0.61251 0.61521 0.62228 0.62404 0.62633 0.63456 0.63804 0.63940 0.64310 0.65086 0.65523 0.65674 0.66396 0.66940 0.67575 0.67644 0.67825 0.68786 0.69173 0.69517 0.69783 0.70831 0.70985 0.71248 0.71777 0.72321 0.72343 0.72627 0.72715 0.73741 0.74315 0.74454 0.74779 0.75515 0.75675 0.76186 0.77002 0.78283 0.78368 0.79568 0.79915 0.81359 0.81656 0.82511 0.82588 0.83923 0.84412 0.84893 0.85312 0.86647 0.87035 0.88558 0.88894 0.89698 0.90467 0.91005 0.92680 0.92912 0.93350 0.94120 0.95116 0.95170 0.96347 0.96881 0.96965 0.98559 0.98645 0.99685 0.99875 1.00449 1.00874 1.02173 1.02544 1.03308 1.03867 1.04825 1.05994 1.06632 1.07057 1.08282 1.08743 1.09962 1.10555 1.11576 1.11878 1.12466 1.13612 1.15060 1.17047 1.19107 1.20434 1.21133 1.21816 1.22902 1.24099 1.25502 1.26348 1.27485 1.29767 1.32428 1.32484 1.33750 1.35069 1.35743 1.36768 1.37444 1.40485 1.41655 1.42501 1.42730 1.43088 1.43564 1.43999 1.44474 1.45217 1.45860 1.47535 1.48056 1.48493 1.50078 1.50906 1.51502 1.52268 1.53551 1.54687 1.55729 1.55787 1.56067 1.56187 1.56374 1.56719 1.56887 1.57295 1.57879 1.58767 1.59208 1.59764 1.60230 1.60444 1.61071 1.61777 1.62456 1.63084 1.63370 1.63871 1.64701 1.64989 1.65722 1.66676 1.67687 1.68601 1.69865 1.70877 1.71473 1.71631 1.72387 1.72836 1.73072 1.74660 1.74879 1.75236 1.76150 1.77023 1.78277 1.79000 1.79933 1.80619 1.81174 1.82232 1.83046 1.83539 1.84919 1.86274 1.87404 1.88069 1.88471 1.89278 1.90491 1.91127 1.92388 1.93479 1.93675 1.94597 1.96219 1.96976 1.97349 1.98454 1.99544 2.01061 2.01451 2.01738 2.02615 2.03313 2.03777 2.05300 2.06343 2.08691 2.09197 2.10761 2.11707 2.12919 2.13832 2.14471 2.15773 2.15996 2.16349 2.18109 2.19396 2.20215 2.22075 2.22160 2.22872 2.24417 2.26800 2.28139 2.28817 2.29791 2.31846 2.32622 2.34125 2.36985 2.37346 2.39728 2.40231 2.42113 2.42468 2.43097 2.43300 2.43761 2.44164 2.45161 2.46111 2.47398 2.48008 2.48702 2.49162 2.49855 2.50152 2.50527 2.50751 2.51045 2.51521 2.51576 2.52681 2.53615 2.56023 2.56266 2.56698 2.58493 2.59512 2.60452 2.61559 2.62103 2.63693 2.64172 2.65090 2.65350 2.65869 2.66939 2.67988 2.68479 2.69578 2.69936 2.71010 2.71897 2.73358 2.74275 2.74960 2.75800 2.76304 2.77340 2.79114 2.80202 2.81754 2.82225 2.82990 2.83459 2.84863 2.86094 2.88251 2.89974 2.91445 2.92607 2.93420 2.94569 2.94943 2.96032 2.96542 2.97368 2.98041 3.01063 3.03711 3.06679 3.10151 3.12063 3.13522 3.16722 3.17127 3.18523 3.19772 3.20379 3.22652 3.25678 3.27277 3.28058 3.31659 3.33081 3.38517 3.39988 3.41180 3.45539 3.53474 3.58549 3.64295 3.66039 3.69432 3.71641 3.72022 3.74232 3.74373 3.74603 3.76127 3.76794 3.77082 3.78535 3.78882 3.81484 3.83025 3.84288 3.86130 4.01159 4.02440 4.04485 4.05665 4.11042 4.19606 4.23339 4.31430 4.35673 4.50537 4.83557 5.09684 5.37666 5.52936 7.18369 9.82978 13.99583 14.00629 14.09387 23.51433 23.66990 23.78229 23.80976 23.88606 23.90682 23.90984 23.91642 23.91899 23.95410 23.95810 23.96630 23.98468 24.04630 24.06484 24.08188 24.16485 25.97143 26.36437 26.63033 43.72233 43.81912 44.02327 49.87483 88.04862 163.36156 215.83573 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 45 46 47 C C C C H H C C C H H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C C H H H H O Cl -0.056440 0.059073 -0.225580 -0.285659 0.168935 0.150435 0.339993 -1.070400 -0.459151 0.226982 0.232624 0.202029 -0.101886 -0.453352 0.139582 0.171454 0.167186 -0.698764 0.164145 0.168418 0.165392 0.658456 -0.663726 0.188608 0.207362 0.206715 -0.725363 0.190520 0.206064 0.211469 -0.728244 0.211263 0.205105 0.190363 0.545039 -0.138095 0.146880 -0.128032 0.141837 0.121593 -0.301864 0.209257 0.194462 0.200123 0.273460 -0.020462 0.392196 1.00000 1.8958 3.4152 -2.1491 4.4582 -147.0458 -51.3500 -145.0236 -5.7047 -2.8967 -10.3117 -32.5726 63.1231 -30.5505 -5.7047 -2.8967 -10.3117 -21.8179 -143.1449 -60.6565 -24.3841 -44.8118 1.7435 -30.9602 -30.7856 -39.6205 -2.5656 -3101.9572 -6749.1272 -1014.4444 69.8892 -5.6991 -49.7697 -249.9736 -30.8663 -170.5612 -1851.2699 -783.9837 -1441.9916 20.5653 2.6216 -6.8854 GINC-KIMIK6013 EGARCIA 2023-07-18T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1676.1839371 RMSD=5.532e-09 Dipole=0.5318268,0.4148052,-0.9161565 Quadrupole=-24.2169646,46.9304834,-22.7135188,-4.2413278,-2.1536144,-7.6664948 PG=C01 [X(C17H26Au1Cl1O1P1)] 0 1.907529 2.853699 0.450549 0 1.414897 1.560636 0.216116 0 2.324204 0.504042 0.074793 0 4.169959 2.051807 0.420526 0 1.978814 -0.504105 -0.130908 0 5.23829 2.232446 0.494589 0 -0.072585 1.599423 0.088401 0 -0.845904 0.489547 -0.118214 0 0.770252 3.822965 0.580228 0 0.891534 4.750389 0.013357 0 0.63192 4.129944 1.626012 0 -2.585539 3.160322 0.033222 0 -1.800177 3.552196 0.677262 0 -1.9076 5.088015 0.685121 0 -1.772404 5.536183 -0.306001 0 -2.910441 5.367634 1.021436 0 -1.188935 5.552211 1.367566 0 -2.028569 2.996714 2.102478 0 -1.256757 3.347211 2.796612 0 -2.99648 3.352147 2.469092 0 -2.0346 1.90442 2.112584 0 0.125541 -3.811258 0.112485 0 -1.355824 -4.894277 0.058262 0 -1.061473 -5.946293 0.132267 0 -2.019977 -4.642905 0.890058 0 -1.892519 -4.731139 -0.880684 0 1.002518 -4.296155 1.650789 0 1.208564 -5.371569 1.645226 0 1.944701 -3.745238 1.722655 0 0.383689 -4.048363 2.517741 0 1.202462 -4.422975 -1.243073 0 0.715821 -4.243658 -2.20588 0 2.15369 -3.883527 -1.223801 0 1.389706 -5.494983 -1.123277 0 -0.359163 -1.522556 -0.025428 0 3.692726 0.756508 0.184561 0 4.395256 -0.064705 0.072985 0 3.270611 3.112998 0.55222 0 3.627199 4.123827 0.730198 0 -0.464894 3.035134 0.164861 0 0.315796 2.961554 -2.582401 0 0.307921 1.877684 -2.490294 0 -0.021455 3.259128 -3.576548 0 1.306614 3.362739 -2.360105 0 -0.722685 4.4289 -1.698436 0 -0.666446 3.457471 -1.625415 0 -2.578306 0.706542 -0.507954