Gaussian 16 25-May-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 2 (5D, 7F) def2SVP UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 31.9988 0 3 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5952;0,0,-.5952; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=B2_solv-mal_b_P.log chk=B2_solv-mal_b_P.chk Mem=12000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosy 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2103,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coordenadas oxigeno T con su multiplicidad T 1 2 16 16 15.9949146 15.9949146 0 0 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 0.10000e-02 0.10000e-05 F 2 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Grimme-D2 -0.0000009047 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5952;0,0,-.5952; 0.0000000 44.5940086 44.5940086 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 30 30 30 30 30 MxSgAt= 2 MxSgA2= 2. 1 open 1 1 1 -150.060474583361 -150.130294354742 -0.069819771381 -150.154340425530 -0.024046070787 -150.155647999461 -0.001307573931 -150.155661696119 -0.000013696659 -150.155661720840 -0.000000024721 -150.155661721329 -0.000000000489 -150.155661721336 -0.000000000007 -150.155661721336 -0.000000000000 -150.155661721 9 2.0071 1.495214689572e+02 -4.119525617176e+02 8.382513985904e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572530584 LenY= 1572529243 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 2.0071 1 2 O O 17 17 0.41325 0.41325 -125.25595 -125.25595 -44.69444 -44.69444 -41.78089 -41.78089 1 2 1.183554 1.183554 1.183554 1.183554 -2.367109 -2.367109 1 2 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.0 0.0 1.0 0.7927 -0.6096 0.0 0.6096 0.7927 -0.0 -2.3671 1.1836 1.1836 171.282 -85.641 -85.641 61.118 -30.559 -30.559 57.134 -28.567 -28.567 1 O 17 PT35.500S 2026-05-25T09:57:03.000 -0.66411 -0.64297 -0.39128 -0.39128 0.32305 0.80814 0.90305 0.90305 0.91546 0.98393 1.02096 1.02096 1.25920 2.15998 2.15998 2.41482 2.41482 2.72632 2.72632 2.89323 3.39790 3.39790 3.89700 -19.38195 -19.38189 -1.35556 -0.82093 -0.59833 -0.55469 -0.55469 -0.02457 -0.02457 0.37272 0.83399 0.94014 0.95834 0.95834 0.99593 1.07612 1.07612 1.28555 2.20769 2.20769 2.49439 2.49439 2.81891 2.81891 2.94128 3.45287 3.45287 3.93610 0.0000 -0.0000 -0.0000 0.0000 -9.7291 -9.7291 -10.5491 0.0000 -0.0000 -0.0000 0.2733 0.2733 -0.5466 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -6.2720 -6.2720 -27.3591 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -2.0907 -5.7880 -5.7880 -0.0000 -0.0000 0.0000 GINC-BERON01 GRUFOR 2026-05-25T00:00:00.000 0 coordenadas oxigeno T con su multiplicidad T 0 3 Version=ES64L-G16RevC.02 HF=-150.1556617 S2=2.007073 S2-1=0. S2A=2.000027 RMSD=1.047e-09 Dipole=0.,0.,0. Quadrupole=0.2032098,0.2032098,-0.4064196,0.,0.,0. PG=D*H [C*(O1.O1)] 0 0. 0. 0.595202 0 0. 0. -0.595202 Gaussian 16 25-May-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) guess=read geom=check SCF=(XQC) nosymm 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5952;0,0,-.5952; chk=B2_solv-mal_b_P.chk Mem=12000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) guess=read geo 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2103,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coordenadas O2 m= S con coordenadas T 1 2 16 16 15.9949146 15.9949146 0 0 5.6000000 5.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 2 2 2 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0000009047 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.0000000 44.5940086 44.5940086 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 30 30 30 30 30 MxSgAt= 2 MxSgA2= 2. 1 open 1 1 1 -150.085822256993 -150.088914549758 -0.003092292765 -150.093272736457 -0.004358186699 -150.093649607727 -0.000376871270 -150.094040276001 -0.000390668274 -150.094352237294 -0.000311961292 -150.094793592239 -0.000441354946 -150.095261215310 -0.000467623070 -150.095842629367 -0.000581414058 -150.096528856453 -0.000686227086 -150.097394248807 -0.000865392353 -150.098357156991 -0.000962908184 -150.099348026881 -0.000990869891 -150.100241594133 -0.000893567252 -150.101118614779 -0.000877020645 -150.101856153887 -0.000737539108 -150.102412309043 -0.000556155156 -150.103058430851 -0.000646121808 -150.093849279182 0.009209151669 -150.093059411332 0.000789867850 -150.093022169174 0.000037242158 -150.093027065459 -0.000004896285 -150.093021654797 0.000005410662 -150.093020910215 0.000000744582 -150.093020880013 0.000000030201 -150.093020873832 0.000000006182 -150.093020873824 0.000000000008 -150.093020873823 0.000000000000 -150.093020873823 -0.000000000000 -150.093020874 29 0.0000 1.494521566771e+02 -4.118069483902e+02 8.381147965921e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572530584 LenY= 1572529243 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.0000 1 2 O O 17 17 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 1 2 0.000001 0.000001 -0.000001 -0.000001 0.000000 -0.000000 1 2 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.0161 0.9999 -0.0 -0.0 0.0 1.0 0.9999 0.0161 0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 1 O 17 PT117S 2026-05-25T09:57:09.000 -0.61428 -0.61214 -0.33232 -0.09047 0.34318 0.81866 0.91874 0.92522 0.93486 0.98760 1.04173 1.04904 1.27026 2.16448 2.19505 2.44965 2.45088 2.76754 2.76913 2.91304 3.40464 3.43843 3.91265 -19.40523 -19.40506 -1.39058 -0.87115 -0.62470 -0.61428 -0.61214 -0.33232 -0.09047 0.34318 0.81866 0.91874 0.92522 0.93486 0.98760 1.04173 1.04904 1.27026 2.16448 2.19505 2.44965 2.45088 2.76754 2.76913 2.91304 3.40464 3.43843 3.91265 -0.0000 -0.0000 -0.0000 0.0000 -9.7136 -9.8161 -10.5883 -0.8811 0.0000 0.0000 0.3257 0.2233 -0.5489 -0.8811 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -6.2692 -6.3655 -27.4115 -0.4142 0.0000 -0.4142 0.0000 0.0000 0.0000 -2.1058 -5.7952 -5.8692 0.0000 0.0000 -0.6360 GINC-BERON01 GRUFOR 2026-05-25T00:00:00.000 0 coordenadas O2 m= S con coordenadas T 0 1 Version=ES64L-G16RevC.02 HF=-150.0930209 S2=0. S2-1=0. S2A=0. RMSD=8.476e-09 Dipole=0.,0.,0. Quadrupole=0.2421371,0.1659887,-0.4081259,-0.6550644,0.,0. PG=D*H [C*(O1.O1)] 0 0. 0. 0.595202 0 0. 0. -0.595202