Gaussian 16 20-Apr-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP #B3LYP/GEN PSEUDO=CARDS SCRF=(solvent=Dichloromethane) Integral=SuperFineGrid POP=None 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=TSopen.log Chk=TSopen.chk #B3LYP/GEN PSEUDO=CARDS SCRF=(solvent=Dichloromethane) Integral=SuperF 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=-7/1,2,3 4//1 5/5=2,38=5,53=9/2 99/5=1,9=1/99 TSopen optimizacion ts 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0829878 0.0371322 0.0349062 PT44224.800S 2023-04-20T22:14:07.000 GINC-NODE10 SOFIA 2023-04-20T00:00:00.000 0 TSopen optimizacion ts 1 1 Version=ES64L-G16RevA.03 HF=-2727.0098066 RMSD=1.881e-09 PG=C01 [X(C41H49Au1N2O2P1S1)] 0 3.069891 -2.622347 0.090606 0 2.691972 -3.734377 -0.679967 0 3.505798 -4.866584 -0.759635 0 4.716284 -4.907988 -0.062336 0 5.100841 -3.811141 0.712073 0 4.285906 -2.677301 0.787322 0 1.74935 -3.715982 -1.223392 0 3.192835 -5.714842 -1.361433 0 5.35183 -5.786301 -0.120736 0 6.039613 -3.83194 1.257717 0 4.608378 -1.837124 1.393493 0 3.799347 1.12717 -2.180617 0 2.703241 1.92945 -1.588908 0 3.068377 2.644987 -0.839559 0 2.185396 2.499402 -2.370289 0 1.780588 0.90717 -0.962978 0 0.684816 1.179791 -0.205003 0 0.51922 2.241536 0.000957 0 5.317358 1.891818 -2.307779 0 5.492255 2.835544 -1.187715 0 6.294047 0.820672 -2.524596 0 5.145287 2.850105 -3.81935 0 4.323367 3.558677 -3.705506 0 6.087994 3.385889 -3.947906 0 4.971157 2.161849 -4.646379 0 3.844341 -0.21992 -1.548473 0 2.37961 -0.470207 -1.140132 0 1.875696 -0.9642 -1.981883 0 2.151105 -1.403939 0.098433 0 4.216465 -0.951825 -2.265 0 4.510891 -0.250225 -0.680656 0 -1.328614 4.064612 1.335881 0 -0.530855 4.746174 1.61649 0 -1.867325 4.104608 0.046751 0 -1.488281 4.816248 -0.681224 0 -2.911309 3.244877 -0.305702 0 -3.344601 3.29979 -1.300468 0 -1.836115 3.155062 2.268238 0 -3.430578 2.328188 0.624083 0 -2.880838 2.295864 1.916365 0 -3.295369 1.618438 2.657207 0 -1.434353 3.128891 3.277243 0 -4.678489 1.559436 0.300319 0 -4.761733 0.209507 -0.126276 0 -5.870841 2.295233 0.450061 0 -5.797821 3.32757 0.778544 0 -7.122562 1.741806 0.194829 0 -8.018665 2.341684 0.321677 0 -7.208051 0.414009 -0.223257 0 -8.171217 -0.042476 -0.430104 0 -6.041289 -0.330062 -0.378087 0 -6.136925 -1.355213 -0.707058 0 -3.289153 -0.884049 -0.418623 0 -1.162541 0.166951 -0.191575 0 -3.413693 -1.493993 -2.247094 0 -2.026938 -2.023656 -2.681201 0 -1.250687 -1.26031 -2.576269 0 -1.717977 -2.907861 -2.118423 0 -2.079087 -2.309132 -3.738425 0 -3.741987 -0.246552 -3.097634 0 -4.747116 0.135569 -2.904119 0 -3.025226 0.563531 -2.925155 0 -3.684084 -0.518787 -4.157916 0 -4.452942 -2.597887 -2.526951 0 -4.237749 -3.521339 -1.983181 0 -5.477679 -2.292016 -2.309434 0 -4.416607 -2.839518 -3.595839 0 -3.423592 -2.297351 0.877716 0 -2.328539 -3.344187 0.585773 0 -1.341846 -2.884554 0.466766 0 -2.276312 -4.048342 1.424753 0 -2.544003 -3.929344 -0.31226 0 -3.143315 -1.637339 2.246709 0 -3.171173 -2.408693 3.025931 0 -2.162355 -1.151854 2.274089 0 -3.900804 -0.888693 2.497917 0 -4.789585 -3.007218 0.964995 0 -4.713261 -3.8074 1.711067 0 -5.582268 -2.333041 1.2957 0 -5.092976 -3.471705 0.024722 0 2.048995 -0.637648 1.445496 0 1.33833 -1.299613 2.494046 0 1.77735 -0.913971 3.692893 0 3.079432 0.160547 2.176187 0 4.086484 1.058519 1.794227 0 4.31759 1.262185 0.757447 0 4.826325 1.710368 2.781786 0 5.61345 2.393847 2.479767 0 4.575159 1.500967 4.149611 0 5.170058 2.023098 4.891937 0 2.844762 -0.013172 3.558571 0 3.566264 0.633258 4.561716 0 3.35287 0.470682 5.613912 0 1.219037 0.258869 0.973984 0 0.522815 -2.004331 2.398197 0 1.381607 -1.209535 4.576545 0 1.131718 -1.787298 -0.035468