Gaussian 16 GINC-GATCHAN79 IROCA Cl ES64L-G16RevA.03 16-Sep-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 0 0 OH[O(Cl)] OH[O(Cl)] RwB97XD Gen FOpt #P wB97XD/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) opt freq 35.453 -1 1 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:2.5019,.2648,-2.7345; g16 /aplic/Gaussian/g16_a03/g16/l1.exe "/sgetmp/1432206.1.mitjana.q/Gau-23361.inp" -scrdir="/sgetmp/1432206.1.mitjana.q/" chk=/users/iroca/tfm/ligands/cl/Cl_wb97xd_tzvpd_cl_smd_mecn.chk nproc=32 mem=5Gb #P wB97XD/Gen pseudo=read gfinput pop=nbo SCRF=(SMD,Solvent=Ethanol) o 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,70=32201,71=1,72=4,74=-58/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=4,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7 99/9=1/99 Cl 1 35 34.9688527 3 -0.0000000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Berny optimization. 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. One-electron integral symmetry used in STVInt 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 501 LenC2= 137 LenP2D= 501. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 46 RedAO= T EigKep= 3.14D-02 NBF= 12 3 3 3 1 8 8 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 8 8 8 Berny optimization. local minimum Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Linear search |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -0.000000e+00 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 S 7 1.00 6.9507990945e+04 1.0426156880e+04 2.3732334061e+03 6.7156420071e+02 2.1841999790e+02 7.7572249714e+01 2.8888815277e+01 5.4314897497e-04 4.1990463961e-03 2.1592141679e-02 8.4598850094e-02 2.4757249724e-01 4.7016930228e-01 3.7436370716e-01 S 3 1.00 1.2710527185e+02 3.9339582961e+01 7.6740679989e+00 2.5182166603e-02 1.0786112456e-01 -2.7408821574e-01 S 2 1.00 3.8745627630e+00 1.8385832573e+00 1.3213875014e+00 6.8636955368e-01 S 1 1.00 5.0229057542e-01 1.0000000000e+00 S 1 1.00 1.7962723420e-01 1.0000000000e+00 S 1 1.00 6.1133095854e-02 1.0000000000e+00 P 5 1.00 6.6650423284e+02 1.5764241690e+02 5.0262520978e+01 1.8536078105e+01 7.2940532777e+00 2.3632663836e-03 1.8879300374e-02 8.7206341273e-02 2.5285612970e-01 4.3507154820e-01 P 1 1.00 2.9433248995e+00 3.5026513165e-01 P 1 1.00 1.0404970818e+00 1.0000000000e+00 P 1 1.00 3.8456415080e-01 1.0000000000e+00 P 1 1.00 1.3069642732e-01 1.0000000000e+00 P 1 1.00 3.5381580722e-02 1.0000000000e+00 D 2 1.00 4.6100000000e+00 1.0110000000e+00 2.0000000000e-01 1.0000000000e+00 D 1 1.00 3.3900000000e-01 1.0000000000e+00 D 1 1.00 9.9601358790e-02 1.0000000000e+00 F 1 1.00 7.0600000000e-01 1.0000000000e+00 1 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 1 1 1 1.00e+00 60 F Grimme-D2 0.0000000000 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:2.5019,.2648,-2.7345; Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:2.5019,.2648,-2.7345; Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; 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= 52 52 52 52 52 MxSgAt= 1 MxSgA2= 1. 1 = 3.54D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) (T1U)|(T1U)|(T1U)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(A1G) Closed 1 1 1 -460.312524896922 -460.352304371460 -0.039779474538 -460.384951887176 -0.032647515716 -460.385089027310 -0.000137140135 -460.385106993944 -0.000017966634 -460.385107494743 -0.000000500798 -460.385107499721 -0.000000004978 -460.385107499768 -0.000000000048 -460.385107500 8 4.596535536339e+02 -1.101096978716e+03 1.810603560805e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 671088640 LenX= 670994603 LenY= 670991458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT108.900S 2025-09-16T18:42:43.000 -101.56723 -9.45193 -7.19274 -7.19274 -7.19274 -0.77397 -0.30695 -0.30695 -0.30695 0.10960 0.10960 0.10960 0.13436 0.27536 0.27536 0.27537 0.27537 0.27537 0.58094 0.58094 0.58094 0.75474 0.75474 0.75474 0.75474 0.75474 0.97345 2.08829 2.08829 2.08829 2.08829 2.08829 2.27863 2.27863 2.27863 2.27863 2.27863 2.27863 2.27863 2.46393 2.46393 2.46393 10.95610 10.95610 10.95610 24.52717 1-A1G. Mulliken charges: 1 1 Cl -1.000000 -1.00000 1-A1G. 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -17.0523 -17.0523 -17.0523 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -29.0682 -29.0682 -29.0682 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -9.6894 -9.6894 -9.6894 -0.0000 0.0000 -0.0000 (T1U)|(T1U)|(T1U)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -460.3851075 4.899E-9 2.314E-17 0.,0.,0.,0.,0.,0. OH [O(Cl1)] 0. 0. 0. -0.000000000 0.000000000 -0.000000000 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:2.5019,.2648,-2.7345; Gaussian 16 GINC-GATCHAN79 IROCA Cl ES64L-G16RevA.03 0 OH[O(Cl)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:2.5019,.2648,-2.7345; Cl 1 35 34.9688527 3 14.2400000 (Enter /aplic/Gaussian/g16_a03/g16/l101.exe) Structure from the checkpoint file: "/users/iroca/tfm/ligands/cl/Cl_wb97xd_tzvpd_cl_smd_mecn.chk" Berny optimization. Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -0.000000e+00 Optimization completed. -- Stationary point found. 1 Grimme-D2 0.0000000000 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 Cl(1-) OH 48 D2H 8 C1 1 0 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:; 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. One-electron integral symmetry used in STVInt 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 501 LenC2= 137 LenP2D= 501. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 46 RedAO= T EigKep= 3.14D-02 NBF= 12 3 3 3 1 8 8 8 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 8 8 8 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= 52 52 52 52 52 MxSgAt= 1 MxSgA2= 1. 1 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) (T1U)|(T1U)|(T1U)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(A1G) Closed 1 1 1 -460.385107499770 -460.385107500 1 4.596535537674e+02 -1.101096980075e+03 1.810603573062e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 671088640 LenX= 670994603 LenY= 670991458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 1. Will process 2 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 292 words used for storage of precomputed grid. Keep R1 ints in memory in symmetry-blocked form, NReq=29078454. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 671088640 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 3 vectors produced by pass 0 Test12= 5.55D-15 1.67D-08 XBig12= 1.18D+01 1.80D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 5.55D-15 1.67D-08 XBig12= 1.30D+00 6.73D-01. 3 vectors produced by pass 2 Test12= 5.55D-15 1.67D-08 XBig12= 3.06D-02 8.62D-02. 3 vectors produced by pass 3 Test12= 5.55D-15 1.67D-08 XBig12= 5.45D-04 1.01D-02. 3 vectors produced by pass 4 Test12= 5.55D-15 1.67D-08 XBig12= 1.79D-06 5.86D-04. 3 vectors produced by pass 5 Test12= 5.55D-15 1.67D-08 XBig12= 7.71D-09 4.09D-05. 3 vectors produced by pass 6 Test12= 5.55D-15 1.67D-08 XBig12= 1.20D-11 2.15D-06. 3 vectors produced by pass 7 Test12= 5.55D-15 1.67D-08 XBig12= 4.13D-14 1.35D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 24 with 3 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 38.670 -0.000 38.670 0.000 -0.000 38.670 26.934 -0.000 26.934 -0.000 -0.000 26.934 (Enter /aplic/Gaussian/g16_a03/g16/l716.exe) PT195.700S 2025-09-16T18:42:52.000 -101.56723 -9.45193 -7.19274 -7.19274 -7.19274 -0.77397 -0.30695 -0.30695 -0.30695 0.10960 0.10960 0.10960 0.13436 0.27536 0.27536 0.27537 0.27537 0.27537 0.58094 0.58094 0.58094 0.75474 0.75474 0.75474 0.75474 0.75474 0.97345 2.08829 2.08829 2.08829 2.08829 2.08829 2.27863 2.27863 2.27863 2.27863 2.27863 2.27863 2.27863 2.46393 2.46393 2.46393 10.95610 10.95610 10.95610 24.52717 1-A1G. Mulliken charges: 1 1 Cl -1.000000 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 -1.00000 1-A1G. 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.86703458e+01 -7.98122538e-12 3.86703458e+01 5.91417766e-12 -1.94007403e-12 3.86703458e+01 0.0001 0.0001 0.0001 298.150 1.00000 1 17 34.96885 34.96885 0.0 0.000000 0.001416 0.002360 -0.015023 -460.385107 -460.383691 -460.382747 -460.400130 0.889 2.981 36.586 0.000 0.000 0.000 0.889 2.981 36.586 0.000 0.000 0.000 0.000 0.000 0.000 0.812786e+07 6.909976 15.910808 0.812786e+07 6.909976 15.910808 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.812786e+07 6.909976 15.910808 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -17.0523 -17.0523 -17.0523 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -29.0682 -29.0682 -29.0682 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -9.6894 -9.6894 -9.6894 -0.0000 -0.0000 -0.0000 (T1U)|(T1U)|(T1U)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(T2U)|(T2U)|(T2U)|(A2U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(T1U)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -460.3851075 3.548E-10 6.697E-17 0.0014163 0.,0.,0.,0.,0.,0. OH [O(Cl1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 38.6703458|0.|38.6703458|0.|0.|38.6703458 -0.000000000 0.000000000 0.000000000 35.453 AuxInfo=1/0/N:1/rA:1nCl0/rB:/rC:2.5019,.2648,-2.7345;