Gaussian 16 27-Oct-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 RB3LYP Gen SP #B3LYP/GEN PSEUDO=CARDS SCRF=(solvent=Dichloromethane) Integral=SuperFineGrid POP=None 950.4680302000005 1 1 AuxInfo=1/0/N:54,58,62,67,71,75,45,47,43,49,35,39,32,38,34,37,41,42,53,66,97,96,98,99,100,101,102,103,51;17,22,4,3,5,85,87,2,6,83,90,80,13,26,16,1,82,79,27,89,29,81,12,20,21,19;52/E:(1,2,3,4,5,6)(11,12)(15,16)(19,20)(21,22)(23,24,25,26,27,28);(4,5)(8,9)(24,25);/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;1.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.3,24.1,25.1;/rA:103C3C3C3C3C3C3HHHHHNCHHC3C3HSO1O1CHHHCCHCHHC3HC3C3HC3C3C3HC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHHCC3NC3C3HC3HC3HC3C3HHHHHCCFFFFFF/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;s35;s32;s35;s37s38;s39;s38;s41;s41;s43;s43;s45;s45;s47;s42s47;s49;s42;s17s51;s51;s53;s54;s54;s54;s53;s58;s58;s58;s53;s62;s62;s62;s51;s66;s67;s67;s67;s66;s71;s71;s71;s66;s75;s75;s75;s29;s79;s80;s79;s82;s83;s83;s85;s85;s87;s81s82;s87s89;s90;s79;s80;s81;s29;s37;s34;s97;s97;s97;s96;s96;s96;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=6.log NProcShared=40 Mem=50Gb Chk=6.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 estructura 6 single point Stoichiometry C43H47AuF6N2O2PS(1+) Framework group C1[X(C43H47AuF6N2O2PS)] Deg. of freedom 303 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 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 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 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 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 15 No pseudopotential on this center. 52 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 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 6 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 1 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 1 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 6 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 7 No pseudopotential on this center. 82 6 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 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 6 No pseudopotential on this center. 91 1 No pseudopotential on this center. 92 1 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 6 No pseudopotential on this center. 97 6 No pseudopotential on this center. 98 9 No pseudopotential on this center. 99 9 No pseudopotential on this center. 100 9 No pseudopotential on this center. 101 9 No pseudopotential on this center. 102 9 No pseudopotential on this center. 103 9 No pseudopotential on this center. 103 103 103 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 0 0 0 0 0 0 950.4680302000005 AuxInfo=1/0/N:54,58,62,67,71,75,45,47,43,49,35,39,32,38,34,37,41,42,53,66,97,96,98,99,100,101,102,103,51;17,22,4,3,5,85,87,2,6,83,90,80,13,26,16,1,82,79,27,89,29,81,12,20,21,19;52/E:(1,2,3,4,5,6)(11,12)(15,16)(19,20)(21,22)(23,24,25,26,27,28);(4,5)(8,9)(24,25);/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;1.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.3,24.1,25.1;/rA:103C3C3C3C3C3C3HHHHHNCHHC3C3HSO1O1CHHHCCHCHHC3HC3C3HC3C3C3HC3C3C3HC3HC3HC3HP4AuCCHHHCHHHCHHHCCHHHCHHHCHHHCC3NC3C3HC3HC3HC3C3HHHHHCCFFFFFF/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;s35;s32;s35;s37s38;s39;s38;s41;s41;s43;s43;s45;s45;s47;s42s47;s49;s42;s17s51;s51;s53;s54;s54;s54;s53;s58;s58;s58;s53;s62;s62;s62;s51;s66;s67;s67;s67;s66;s71;s71;s71;s66;s75;s75;s75;s29;s79;s80;s79;s82;s83;s83;s85;s85;s87;s81s82;s87s89;s90;s79;s80;s81;s29;s37;s34;s97;s97;s97;s96;s96;s96;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0541685 0.0315704 0.0288644 PT72118.700S 2023-10-27T05:22:03.000 GINC-NODE12 SOFIA 2023-10-27T00:00:00.000 0 estructura 6 single point 1 1 Version=ES64L-G16RevA.03 HF=-3401.1362761 RMSD=4.344e-09 PG=C01 [X(C43H47Au1F6N2O2P1S1)] 0 3.103843 -2.746302 0.56323 0 2.414517 -3.962788 0.419765 0 3.052887 -5.187161 0.630302 0 4.401379 -5.219071 0.994854 0 5.100716 -4.019053 1.142319 0 4.460355 -2.794928 0.926094 0 1.365466 -3.951451 0.133801 0 2.497992 -6.112918 0.508899 0 4.902649 -6.168248 1.157816 0 6.151501 -4.031094 1.416501 0 5.03513 -1.881734 1.033561 0 3.880684 0.410381 -2.591189 0 2.825129 1.327292 -2.100001 0 3.223144 2.05269 -1.375085 0 2.39406 1.890379 -2.932803 0 1.806138 0.387892 -1.469548 0 0.516431 0.710925 -1.259878 0 0.269729 1.736608 -1.551676 0 5.400676 1.098773 -2.916302 0 5.698981 2.154104 -1.924875 0 6.334087 -0.021507 -3.076066 0 5.138707 1.889711 -4.508939 0 4.357731 2.645359 -4.413823 0 6.08812 2.361161 -4.770589 0 4.870193 1.121895 -5.234415 0 3.944129 -0.782866 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