Gaussian 16 25-May-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 2 (5D, 7F) def2SVP RwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosymm 31.9988 0 1 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5954;0,0,-.5954; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=B2_solv-mal_b_R.log chk=B2_solv-mal_b_R.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 S con su multiplicidad S 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 -0.0000009062 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,.5954;0,0,-.5954; 0.0000000 44.5698934 44.5698934 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 Closed 1 1 1 -150.006370982709 -150.055325539179 -0.048954556470 -150.093345871106 -0.038020331927 -150.093387255177 -0.000041384071 -150.093387444997 -0.000000189820 -150.093387449188 -0.000000004191 -150.093387449222 -0.000000000034 -150.093387449222 -0.000000000000 -150.093387449222 0.000000000000 -150.093387449222 -0.000000000000 -150.093387449222 -0.000000000000 -150.093387449221 0.000000000001 -150.093387449209 0.000000000012 -150.093387449192 0.000000000017 -150.093387449198 -0.000000000006 -150.093387449168 0.000000000030 -150.093387449167 0.000000000001 -150.093387449167 -0.000000000000 -150.093387449 18 1.494496144881e+02 -4.117879857798e+02 8.380238628456e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572695826 LenY= 1572694485 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. PT57.200S 2026-05-25T10:02:11.000 -0.61380 -0.61251 -0.33286 -0.09028 0.34264 0.81866 0.91964 0.92508 0.93391 0.98774 1.04258 1.04807 1.27015 2.16468 2.19478 2.44978 2.45102 2.76731 2.76889 2.91212 3.40427 3.43752 3.91247 Mulliken charges: 1 1 2 O O 0.000000 -0.000000 -0.00000 0.0000 -0.0000 0.0000 0.0000 -9.8413 -9.6910 -10.5888 -0.8820 -0.0000 0.0000 0.1991 0.3494 -0.5484 -0.8820 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -6.3897 -6.2481 -27.4236 -0.4154 -0.0000 -0.4154 0.0000 -0.0000 0.0000 -2.1063 -5.8893 -5.7808 0.0000 -0.0000 -0.6365 GINC-BERON216 GRUFOR 2026-05-25T00:00:00.000 0 coordenadas oxigeno S con su multiplicidad S 0 1 Version=ES64L-G16RevC.02 HF=-150.0933874 RMSD=5.975e-10 Dipole=0.,0.,0. Quadrupole=0.1479895,0.259736,-0.4077255,-0.6557128,0.,0. PG=D*H [C*(O1.O1)] 0 0. 0. 0.595363 0 0. 0. -0.595363 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,.5954;0,0,-.5954; chk=B2_solv-mal_b_R.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 oxigeno T con coord S 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 -0.0000009062 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.0000000 44.5698934 44.5698934 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 -150.148586670006 -150.154721307204 -0.006134637197 -150.155236683897 -0.000515376693 -150.155293148206 -0.000056464309 -150.155295189464 -0.000002041258 -150.155295194406 -0.000000004942 -150.155295194501 -0.000000000095 -150.155295194503 -0.000000000002 -150.155295195 8 2.0071 1.495203762125e+02 -4.119367094159e+02 8.381844045089e+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 0.41329 0.41329 -125.26649 -125.26649 -44.69820 -44.69820 -41.78440 -41.78440 1 2 1.183364 1.183364 1.183732 1.183732 -2.367096 -2.367096 1 2 -0.002155 -0.002155 0.000000 0.000000 0.000000 0.000000 0.0 0.0 1.0 0.7365 0.6764 0.0 -0.6764 0.7365 0.0 -2.3671 1.1814 1.1857 171.281 -85.484 -85.797 61.117 -30.503 -30.615 57.133 -28.514 -28.619 1 O 17 PT48.700S 2026-05-25T10:02:14.000 -0.66359 -0.64291 -0.39170 -0.39104 0.32260 0.80818 0.90214 0.90402 0.91538 0.98412 1.02003 1.02189 1.25914 2.15979 2.16025 2.41503 2.41503 2.72616 2.72616 2.89240 3.39708 3.39761 3.89690 -19.38198 -19.38191 -1.35527 -0.82102 -0.59828 -0.55500 -0.55410 -0.02508 -0.02427 0.37227 0.83404 0.94005 0.95748 0.95928 0.99612 1.07523 1.07700 1.28548 2.20749 2.20796 2.49460 2.49460 2.81875 2.81875 2.94045 3.45203 3.45258 3.93600 -0.0000 -0.0000 0.0000 0.0000 -9.7299 -9.7294 -10.5487 -0.0026 0.0000 0.0000 0.2728 0.2732 -0.5460 -0.0026 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -6.2729 -6.2722 -27.3696 -0.0020 0.0000 -0.0020 0.0000 0.0000 0.0000 -2.0909 -5.7901 -5.7898 0.0000 0.0000 -0.0017 GINC-BERON216 GRUFOR 2026-05-25T00:00:00.000 0 coordenadas oxigeno T con coord S 0 3 Version=ES64L-G16RevC.02 HF=-150.1552952 S2=2.007076 S2-1=0. S2A=2.000027 RMSD=4.018e-09 Dipole=0.,0.,0. Quadrupole=0.2028175,0.2031531,-0.4059706,-0.0019666,0.,0. PG=D*H [C*(O1.O1)] 0 0. 0. 0.595363 0 0. 0. -0.595363