Gaussian 16 20-Apr-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP #B3LYP/GEN PSEUDO=CARDS POP=None SCRF=(solvent=Dichloromethane) 702.3639110000001 1 1 AuxInfo=1/0/N:57,61,65,70,74,78,33,35,39,48,50,37,41,46,52,40,44,45,56,69,54;17,22,4,3,5,2,6,29,13,26,16,1,27,12,20,21,19;55/E:(1,2,3,4,5,6)(8,9)(12,13)(19,20);(4,5)(6,7)(15,16);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;1.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1;/rA:81C3C3C3C3C3C3HHHHHNCHHC3C3HSO1O1CHHHCCHC3HHHC3HC3HC3HC3C3C3HHC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHH/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;s29;s26;;s33;s33;s35;s35;s37;s33;s37;s39s40;s41;s39;s40;s44;s44;s46;s46;s48;s48;s50;s45s50;s52;s45;s17s54;s54;s56;s57;s57;s57;s56;s61;s61;s61;s56;s65;s65;s65;s54;s69;s70;s70;s70;s69;s74;s74;s74;s69;s78;s78;s78;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=Intopen.log Chk=Intopen.chk #B3LYP/GEN PSEUDO=CARDS POP=None SCRF=(solvent=Dichloromethane) 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=-5/1,2,3 4//1 5/5=2,38=5,53=9/2 99/5=1,9=1/99 Intopen optimizacion ts Stoichiometry C33H42AuNO2PS(1+) Framework group C1[X(C33H42AuNO2PS)] Deg. of freedom 237 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 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 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 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 6 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 15 No pseudopotential on this center. 55 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 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 6 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 6 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 6 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 1 No pseudopotential on this center. 81 81 81 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 0 702.3639110000001 AuxInfo=1/0/N:57,61,65,70,74,78,33,35,39,48,50,37,41,46,52,40,44,45,56,69,54;17,22,4,3,5,2,6,29,13,26,16,1,27,12,20,21,19;55/E:(1,2,3,4,5,6)(8,9)(12,13)(19,20);(4,5)(6,7)(15,16);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;1.2,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,15.1,16.1;/rA:81C3C3C3C3C3C3HHHHHNCHHC3C3HSO1O1CHHHCCHC3HHHC3HC3HC3HC3C3C3HHC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHH/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;s29;s26;;s33;s33;s35;s35;s37;s33;s37;s39s40;s41;s39;s40;s44;s44;s46;s46;s48;s48;s50;s45s50;s52;s45;s17s54;s54;s56;s57;s57;s57;s56;s61;s61;s61;s56;s65;s65;s65;s54;s69;s70;s70;s70;s69;s74;s74;s74;s69;s78;s78;s78;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1019943 0.0593791 0.0483622 PT21926.500S 2023-04-20T04:05:11.000 GINC-NODE8 SOFIA 2023-04-20T00:00:00.000 0 Intopen optimizacion ts 1 1 Version=ES64L-G16RevA.03 HF=-2363.1654884 RMSD=3.502e-09 PG=C01 [X(C33H42Au1N1O2P1S1)] 0 -4.495449 -2.035808 0.856652 0 -4.598436 -2.769368 2.064402 0 -4.738885 -4.151343 2.043535 0 -4.776991 -4.827806 0.816958 0 -4.678349 -4.118809 -0.387823 0 -4.53798 -2.735604 -0.373857 0 -4.568632 -2.240069 3.012969 0 -4.821185 -4.70412 2.973766 0 -4.890561 -5.907588 0.799197 0 -4.720399 -4.648766 -1.334056 0 -4.477532 -2.19645 -1.313142 0 -3.652505 2.666978 0.275409 0 -2.678263 1.851352 1.029041 0 -1.676058 2.273921 0.977828 0 -2.996436 1.837142 2.079834 0 -2.729877 0.469701 0.393833 0 -1.702751 -0.379701 0.135172 0 -1.988644 -1.354965 -0.267554 0 -3.002279 3.48274 -1.109879 0 -1.568508 3.667548 -0.855836 0 -3.470112 2.81671 -2.335543 0 -3.816299 5.081448 -0.99604 0 -3.524724 5.551567 -0.056993 0 -3.468885 5.663025 -1.852488 0 -4.895824 4.933899 -1.049279 0 -4.785641 1.764025 -0.005846 0 -4.203404 0.32788 -0.150874 0 -4.252864 -0.070032 -1.161428 0 -4.407208 -0.602514 0.931109 0 -5.479865 1.816918 0.838998 0 -4.54503 -0.168186 1.920202 0 -5.314293 2.058912 -0.912188 0 -0.503893 -2.708234 -2.69274 0 -1.457176 -3.070212 -3.067874 0 0.018468 -1.497758 -3.157674 0 -0.530166 -0.907973 -3.886321 0 1.261584 -1.049378 -2.701961 0 1.67598 -0.123402 -3.089787 0 0.218283 -3.462843 -1.763642 0 1.999655 -1.803334 -1.773892 0 1.462858 -3.01547 -1.310857 0 2.03181 -3.619132 -0.609415 0 -0.17418 -4.410382 -1.405189 0 3.408874 -1.417137 -1.432554 0 3.812735 -0.47421 -0.453733 0 4.397873 -2.059813 -2.202732 0 4.079155 -2.781635 -2.948713 0 5.753902 -1.785139 -2.045998 0 6.487268 -2.296972 -2.661799 0 6.153485 -0.841735 -1.099654 0 7.203738 -0.602087 -0.963789 0 5.191177 -0.205378 -0.319483 0 5.529304 0.515773 0.411685 0 2.638225 0.41589 0.676575 0 0.305832 -0.027919 0.337883 0 2.935346 2.302955 0.411731 0 1.699808 3.068957 0.93888 0 0.788978 2.790816 0.402417 0 1.535535 2.920341 2.009086 0 1.860532 4.141218 0.776198 0 3.024034 2.525898 -1.114294 0 3.921499 2.079277 -1.549292 0 2.147643 2.12576 -1.634718 0 3.054775 3.604061 -1.309559 0 4.190369 2.884164 1.092416 0 4.147067 2.805703 2.181771 0 5.120465 2.430741 0.744297 0 4.248764 3.951709 0.849063 0 3.056959 -0.202342 2.448446 0 2.217978 0.605154 3.461559 0 1.154674 0.612374 3.201176 0 2.316958 0.14176 4.450247 0 2.561354 1.639428 3.552433 0 2.612031 -1.682549 2.489332 0 2.817109 -2.086004 3.488126 0 1.541397 -1.794892 2.292159 0 3.162948 -2.29314 1.767019 0 4.542422 -0.139356 2.855404 0 4.625816 -0.47807 3.895075 0 5.162676 -0.803935 2.250368 0 4.959363 0.868763 2.810628