Gaussian 16 26-May-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP #B3LYP/GEN PSEUDO=CARDS Integral=UltraFineGrid POP=None SCRF=(solvent=Dichloromethane) 812.4562110000005 1 1 AuxInfo=1/0/N:17,22,4,3,5,87,89,2,6,85,92,82,13,26,16,1,84,81,27,91,29,83,12,20,21,19;56,60,64,69,73,77,32,34,38,47,49,36,40,45,51,39,43,44,55,68,53;54/E:(4,5)(8,9)(24,25);(1,2,3,4,5,6)(8,9)(12,13)(19,20);/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.3,24.1,25.1;7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;/rA:97C3C3C3C3C3C3HHHHHNCHHC3C3HSO1O1CHHHCCHCHHC3HC3HC3HC3C3C3HHC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHHCC3NC3C3HC3HC3HC3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;;s12;s13;s13;s13;s16;s17;s12;s19;s19;s19;s22;s22;s22;s12;s16s26;s27;s1s27;s26;s26;;s32;s32;s34;s34;s36;s32;s36;s38s39;s40;s38;s39;s43;s43;s45;s45;s47;s47;s49;s44s49;s51;s44;s17s53;s53;s55;s56;s56;s56;s55;s60;s60;s60;s55;s64;s64;s64;s53;s68;s69;s69;s69;s68;s73;s73;s73;s68;s77;s77;s77;s29;s81;s82;s81;s84;s85;s85;s87;s87;s89;s83s84;s89s91;s92;s81;s82;s83;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=complexopen.log Chk=complexopen.chk #B3LYP/GEN PSEUDO=CARDS Integral=UltraFineGrid POP=None SCRF=(solvent= 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,75=-5/1,2,3 4//1 5/5=2,38=5,53=9/2 99/5=1,9=1/99 complexopen optimizacion minimo Stoichiometry C41H49AuN2O2PS(1+) Framework group C1[X(C41H49AuN2O2PS)] Deg. of freedom 285 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 (5D, 7F) 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 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 16 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 8 No pseudopotential on this center. 22 6 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 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 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 6 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 6 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 6 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 6 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 15 No pseudopotential on this center. 54 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 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 7 No pseudopotential on this center. 84 6 No pseudopotential on this center. 85 6 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 6 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 1 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 1 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 1 No pseudopotential on this center. 97 97 97 1.00e+00 60 T 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 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 0 0 0 812.4562110000005 AuxInfo=1/0/N:17,22,4,3,5,87,89,2,6,85,92,82,13,26,16,1,84,81,27,91,29,83,12,20,21,19;56,60,64,69,73,77,32,34,38,47,49,36,40,45,51,39,43,44,55,68,53;54/E:(4,5)(8,9)(24,25);(1,2,3,4,5,6)(8,9)(12,13)(19,20);/CRV:1.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.3,24.1,25.1;7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;/rA:97C3C3C3C3C3C3HHHHHNCHHC3C3HSO1O1CHHHCCHCHHC3HC3HC3HC3C3C3HHC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHHCC3NC3C3HC3HC3HC3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;;s12;s13;s13;s13;s16;s17;s12;s19;s19;s19;s22;s22;s22;s12;s16s26;s27;s1s27;s26;s26;;s32;s32;s34;s34;s36;s32;s36;s38s39;s40;s38;s39;s43;s43;s45;s45;s47;s47;s49;s44s49;s51;s44;s17s53;s53;s55;s56;s56;s56;s55;s60;s60;s60;s55;s64;s64;s64;s53;s68;s69;s69;s69;s68;s73;s73;s73;s68;s77;s77;s77;s29;s81;s82;s81;s84;s85;s85;s87;s87;s89;s83s84;s89s91;s92;s81;s82;s83;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0842247 0.0362932 0.0324396 PT35794.100S 2023-05-26T17:04:24.000 GINC-NODE7 SOFIA 2023-05-26T00:00:00.000 0 complexopen optimizacion minimo 1 1 Version=ES64L-G16RevA.03 HF=-2727.0242893 RMSD=4.984e-09 PG=C01 [X(C41H49Au1N2O2P1S1)] 0 -2.802468 2.414342 -0.736499 0 -2.058543 3.297484 -1.538239 0 -2.632404 4.458713 -2.060847 0 -3.968235 4.763522 -1.786433 0 -4.720881 3.896259 -0.991228 0 -4.145583 2.731489 -0.473741 0 -1.018874 3.0688 -1.761319 0 -2.037264 5.122583 -2.681116 0 -4.419067 5.664156 -2.191873 0 -5.762893 4.117384 -0.779489 0 -4.760926 2.069059 0.125393 0 -3.775349 -1.914156 -1.637272 0 -2.746008 -2.480668 -0.733333 0 -3.166876 -2.735241 0.250253 0 -2.329541 -3.395912 -1.165547 0 -1.697549 -1.379537 -0.636266 0 -0.443775 -1.571126 -0.183735 0 -0.239909 -2.594213 0.148101 0 -5.32804 -2.598507 -1.550962 0 -5.642536 -2.962646 -0.152929 0 -6.221437 -1.687038 -2.274107 0 -5.138784 -4.118539 -2.491588 0 -4.382941 -4.745782 -2.016909 0 -6.111148 -4.614312 -2.463169 0 -4.861967 -3.858506 -3.51323 0 -3.770207 -0.429963 -1.532118 0 -2.312334 -0.088172 -1.166915 0 -1.783866 0.190247 -2.087828 0 -2.120045 1.146788 -0.235209 0 -4.083964 0.004005 -2.481742 0 -4.469637 -0.0731 -0.769557 0 1.787224 -4.196538 1.525699 0 1.04723 -4.951324 1.775705 0 2.384865 -4.189082 0.262405 0 2.108426 -4.935351 -0.476899 0 3.353312 -3.231758 -0.050901 0 3.832944 -3.246689 -1.025561 0 2.158978 -3.237075 2.471623 0 3.736921 -2.265205 0.893432 0 3.129297 -2.281129 2.159126 0 3.438412 -1.560038 2.910421 0 1.708499 -3.243379 3.460178 0 4.914083 -1.374966 0.620694 0 4.879167 -0.05165 0.112729 0 6.164669 -1.95763 0.907711 0 6.179918 -2.97101 1.297376 0 7.363681 -1.279651 0.705984 0 8.308024 -1.763114 0.937417 0 7.333904 0.020946 0.203087 0 8.253953 0.572116 0.033419 0 6.107573 0.614943 -0.084059 0 6.115367 1.623549 -0.472296 0 3.311673 0.843612 -0.336182 0 1.259136 -0.412562 -0.179714 0 3.507171 1.371884 -2.184642 0 2.108746 1.734585 -2.736898 0 1.399848 0.910134 -2.619938 0 1.686868 2.622384 -2.25849 0 2.201906 1.952884 -3.807402 0 4.009317 0.118145 -2.93569 0 5.029872 -0.152507 -2.654222 0 3.360879 -0.746816 -2.759713 0 4.000619 0.324361 -4.012424 0 4.451608 2.556137 -2.469625 0 4.119196 3.48032 -1.989298 0 5.486002 2.362555 -2.180874 0 4.455953 2.740486 -3.550718 0 3.223196 2.334094 0.878328 0 2.054477 3.247325 0.454153 0 1.134221 2.677627 0.286097 0 1.86877 3.981744 1.248201 0 2.276884 3.809754 -0.456783 0 2.907381 1.71951 2.261118 0 2.806872 2.526813 2.997537 0 1.978954 1.139098 2.248661 0 3.711928 1.062001 2.604258 0 4.498601 3.188379 1.018598 0 4.28753 4.014242 1.709283 0 5.328234 2.618868 1.442107 0 4.823672 3.632041 0.07522 0 -2.322496 0.838571 1.306131 0 -1.793407 1.979458 2.083663 0 -2.63228 2.348757 3.01512 0 -3.652496 0.587859 1.998153 0 -4.638027 -0.39294 1.878314 0 -4.59208 -1.184364 1.141142 0 -5.737503 -0.353804 2.745224 0 -6.509814 -1.108432 2.63635 0 -5.859671 0.627076 3.740941 0 -6.725415 0.627395 4.394912 0 -3.792631 1.532994 3.030356 0 -4.867457 1.594846 3.910379 0 -4.93148 2.34478 4.69273 0 -1.647258 -0.034584 1.451745 0 -0.856143 2.498851 1.924521 0 -2.475696 3.123846 3.653193 0 -1.039174 1.326675 -0.280248