Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO Title Card Required ES64L-G16RevC.02 12-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 4 4 (5D, 7F) 6-311++G(2d,2p) RB3LYP 6-311++G(2d,2p) Freq #p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf opt=(calcall,tight) scrf=(cpcm,solvent=water,read) 15.9994 1 1 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2191,.6957,0;-.2631,.6078,0;-1.621,1.5675,0;-1.7731,-.0883,0; g16 /home/administrator/Gaussian16/g16/l1.exe "/tmp/Gau-24698.inp" -scrdir="/tmp/" chk=hydronium_sol.chk mem=24gb nprocshared=16 #p freq b3lyp/6-311++g(2d,2p) nosymm int=superfinegrid scf opt=(calcal 1/7=10,10=4,18=20,19=15,26=6,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,70=2103,71=2,72=1,74=-5,75=-7,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=6/3(3) 2/9=110,15=1/2 7/8=1,9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,70=2105,71=2,72=1,74=-5,75=-7,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=6/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,30=1,44=-1/16 99//99 Title Card Required 1 2 3 4 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 1 1 1 2 3 4 0.96 0.96 0.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 120.0 120.0 120.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 180.0 calculate|D2E/DX2|analytically 0.10000e-02 0.10000e-05 F 4 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 57 RedAO= T EigKep= 1.94D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Berny optimization. local minimum Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.03132 0.13655 0.13887 0.47879 0.47907 0.49071 -2.22673113e-10 R1 R2 R3 A1 A2 A3 D1 1.84768 1.84769 1.84784 1.93024 1.93107 1.92966 2.14453 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00008 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00008 1.84768 1.84769 1.84784 1.93027 1.93110 1.92970 2.14461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000045 0.000023 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.712898e-10 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 0.9778 0.9778 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 110.5947 110.642 110.5616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0 0 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2191,.6957,0;-.2631,.6078,0;-1.621,1.5675,0;-1.7731,-.0883,0; 0.000000 0.960000 0.000000 0.960000 1.662769 0.000000 0.960000 1.662769 1.662769 0.000000 362.7424100 362.7424064 181.3712041 -0.10463 -0.02095 -0.02095 0.05796 0.06508 0.06509 0.06959 0.13127 0.13128 0.16046 0.39700 0.39700 0.41203 0.50133 0.50135 0.67544 0.67545 0.76792 0.77168 0.92245 0.98302 1.06112 1.06112 1.23100 1.31833 1.31834 1.61132 1.61132 1.98208 1.98209 2.09422 2.31073 2.75699 2.75700 3.53604 3.59103 3.59104 3.60698 3.87337 3.87337 4.06747 4.13802 4.13803 4.82332 6.10586 6.10586 6.66298 6.66298 7.10199 7.19354 7.19354 49.66779 Mulliken charges: 1 1 2 3 4 O H H H -0.106886 0.369003 0.368923 0.368960 1.00000 -5.8553 3.3414 0.0000 6.7416 4.8948 0.0814 -6.6565 -4.0733 -0.0000 0.0000 5.4549 0.6415 -6.0964 -4.0733 -0.0000 0.0000 1.3311 -2.5488 0.0000 -1.9281 2.8892 0.0000 8.1147 -4.6309 0.0000 -0.0000 -21.2069 -6.8482 -4.8856 2.8129 -0.0000 -0.7099 0.0000 -0.0000 0.0000 1.8118 -11.7323 -5.0616 0.0000 -0.0000 5.6453 0 0 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2167,.6986,-.2304;-.2954,.6096,.0846;-1.6083,1.5375,.0842;-1.7559,-.063,.0617; 0.000000 0.977751 0.000000 0.977757 1.607658 0.000000 0.977836 1.608182 1.607406 0.000000 327.7558031 327.4412101 193.9973791 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 4 MxSgA2= 4. 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. NBasis= 57 RedAO= T EigKep= 1.29D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 4 MxSgA2= 4. 1 Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.21D+00 7.88D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 5.02D-02 1.14D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 3.71D-04 8.28D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 4.60D-07 2.88D-04. 9 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 1.69D-10 6.89D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 2.03D-13 1.87D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 61 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 6.792 0.000 6.792 -0.000 -0.000 5.474 7.826 -0.000 7.826 0.000 -0.000 5.752 -2.30364719e+00 1.31460776e+00 8.06750883e-15 6.79233195e+00 4.66752066e-05 6.79229625e+00 -1.33386142e-15 -5.81430951e-15 5.47408058e+00 1 2 3 4 8 1 1 1 0.000101746 0.000187010 -0.000000000 0.009340894 -0.000873035 0.000000000 -0.003911378 0.008523295 -0.000000000 -0.005531262 -0.007837269 0.000000000 0.009340894 0.004726017 (Enter /home/administrator/Gaussian16/g16/l716.exe) Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.26D+00 7.69D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 7.27D-02 1.21D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 4.55D-04 8.45D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 5.95D-07 2.91D-04. 10 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 2.10D-10 4.45D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 6.86D-14 9.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 62 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.54D+00 8.11D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 2.84D-01 1.94D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 1.34D-03 1.13D-02. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 1.75D-06 4.98D-04. 12 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 1.15D-09 1.06D-05. 3 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 5.56D-13 2.97D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 63 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.50D+00 7.45D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.24D-01 1.38D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 6.65D-04 8.50D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 9.16D-07 3.50D-04. 11 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 3.53D-10 5.68D-06. 3 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 1.41D-13 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 62 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.49D+00 7.33D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.59D-01 1.52D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 8.23D-04 9.16D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 1.13D-06 4.37D-04. 11 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 4.80D-10 5.96D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 2.55D-13 1.61D-07. 1 vectors produced by pass 6 Test12= 1.73D-15 6.67D-09 XBig12= 1.99D-16 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 64 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Using compressed storage, NAtomX= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.48D+00 7.40D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.50D-01 1.48D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 7.83D-04 9.01D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 1.07D-06 4.17D-04. 11 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 4.45D-10 5.98D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 2.29D-13 1.40D-07. 1 vectors produced by pass 6 Test12= 1.73D-15 6.67D-09 XBig12= 1.83D-16 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 64 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. Closed 1 1 1 -76.8279736664356 -76.8279737414539 -0.000000075018 -76.8279737408235 0.000000000630 -76.8279737430990 -0.000000002276 -76.8279737431075 -0.000000000009 -76.8279737431 5 7.651066120002e+01 -2.051149894355e+02 3.780007927837e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3219849866 LenY= 3219845944 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= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.48D+00 7.89D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.50D-01 1.48D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 7.81D-04 9.00D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 1.07D-06 4.16D-04. 11 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 4.43D-10 5.98D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 2.28D-13 1.40D-07. 1 vectors produced by pass 6 Test12= 1.73D-15 6.67D-09 XBig12= 1.82D-16 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 64 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 7.206 0.001 7.204 0.013 0.018 5.882 8.344 0.001 8.341 0.018 0.026 6.413 (Enter /home/administrator/Gaussian16/g16/l716.exe) PT745.700S Fri Sep 12 17:22:31 2025 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 1.00000 -0.10869 -0.02549 -0.02548 0.05813 0.05822 0.06049 0.06798 0.13526 0.13527 0.17078 0.37578 0.37587 0.43754 0.43934 0.43953 0.66231 0.71925 0.71943 0.78680 0.92456 0.92464 0.94052 1.15216 1.20721 1.20734 1.30684 1.69117 1.69120 2.00128 2.00253 2.00267 2.34126 2.61539 2.61586 3.52871 3.67947 3.67983 3.74296 3.79801 3.79877 3.89365 3.89389 4.03454 4.98614 5.95615 5.95712 6.77818 6.77845 6.89507 7.18784 7.18810 49.66980 Mulliken charges: 1 1 2 3 4 O H H H -0.140196 0.380094 0.380000 0.380102 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 1.00000 -2.30764930e+00 1.30954476e+00 3.92593643e-01 7.20643533e+00 8.08671969e-04 7.20421046e+00 1.25464749e-02 1.75873496e-02 5.88183499e+00 -145.7067 -97.7703 -0.0022 -0.0019 -0.0015 98.0385 952.0359 1700.6411 1703.6319 1 2 3 4 5 6 A|A|A|A|A|A 952.0009 1700.6398 1703.6224 3608.1052 3685.3941 3685.8713 1.1674 1.0647 1.0644 1.0204 1.0867 1.0863 0.6234 1.8143 1.8202 7.8264 8.6962 8.6955 474.4079 112.7037 111.8787 47.5739 474.4704 474.9430 0.00 0.00 -0.10 -0.18 0.01 0.54 0.07 -0.17 0.54 0.10 0.14 0.55 0.02 -0.06 -0.00 0.12 0.67 -0.09 0.06 -0.11 0.21 -0.58 0.33 -0.11 -0.06 -0.02 -0.00 -0.08 0.38 0.19 0.70 0.32 0.01 0.27 -0.32 -0.19 0.00 0.00 -0.03 0.54 -0.05 0.15 -0.23 0.50 0.15 -0.34 -0.47 0.15 -0.05 -0.05 -0.00 0.47 -0.05 0.16 -0.15 0.30 0.11 0.44 0.62 -0.24 0.05 -0.05 -0.00 -0.63 0.06 -0.21 -0.29 0.64 0.24 0.05 0.06 -0.02 8 1 1 1 298.150 1.00000 1 2 3 4 8 1 1 1 15.99491 1.00783 1.00783 1.00783 19.01839 5.50636 5.51165 9.30292 0.96379 -0.26649 -0.00946 0.26635 0.96378 -0.01328 0.01266 0.01027 0.99987 asymmetric 1 15.72980 15.71470 9.31041 327.75580 327.44121 193.99738 91727.5 1369.72 2446.84 2451.13 5191.26 5302.46 5303.15 0.034937 0.037818 0.038762 0.015812 -76.793037 -76.790156 -76.789211 -76.812162 23.731 6.467 48.304 0.000 0.000 0.000 0.889 2.981 34.771 0.889 2.981 13.410 21.954 0.506 0.123 0.533501e-07 -7.272865 -16.746390 0.626746e+09 8.797092 20.256053 0.860384e-16 -16.065308 -36.991738 0.101076e+01 0.004649 0.010705 0.100000e+01 0.000000 0.000000 0.325998e+07 6.513214 14.997231 0.190208e+03 2.279228 5.248117 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8655 3.3285 0.9979 6.8175 4.5590 -0.3013 -6.5904 -4.0639 -1.1781 0.7468 5.3365 0.4762 -5.8128 -4.0639 -1.1781 0.7468 2.3615 -3.4384 3.6004 -1.2786 2.6718 2.8022 8.0254 -4.5952 1.9494 -0.9096 -23.6373 -8.7031 -6.5204 3.4199 -6.5835 0.7691 3.4106 -4.3845 2.5098 0.5236 -11.8051 -5.2405 2.0482 -2.5777 5.5897 0 -76.8279737 6.252E-9 2.625E-5 0.0349371 0.0378182 -76.7901555 -76.7892113 -76.8121621 C01 [X(H3O1)] -0.0068194 -0.0086274 0.6697216 -0.456366 0.0010545 -0.0011594 0.000031 -0.4560235 -0.0012921 -0.001482 -0.0016833 -0.3252738 0.5974835 -0.0219597 0.007337 -0.020392 0.3738481 -0.0015529 0.00797 -0.0016289 0.4419645 0.4114417 -0.0872037 -0.0038159 -0.0871697 0.5586447 0.0061353 -0.0043747 0.0066854 0.4415433 0.4474408 0.1081089 -0.0023617 0.1075307 0.5235307 -0.0032903 -0.0021132 -0.0033732 0.441766 7.2064353|0.0008087|7.2042105|0.0125465|0.0175873|5.881835 0.000011614 0.000002695 0.000004929 0.000000198 0.000036693 0.000045093 -0.000039014 -0.000015787 -0.000010790 0.000027202 -0.000023601 -0.000039233 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2167,.6986,-.2304;-.2954,.6096,.0846;-1.6083,1.5375,.0842;-1.7559,-.063,.0617; Gaussian 16 GINC-ADMINISTRATOR-SYS-7039A-I STEFANO Title Card Required ES64L-G16RevC.02 RB3LYP 6-311++G(2d,2p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311++G(2d,2p) Freq 0 0 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2167,.6986,-.2304;-.2954,.6096,.0846;-1.6083,1.5375,.0842;-1.7559,-.063,.0617; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/administrator/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "hydronium_sol.chk" Berny optimization. R1 R2 R3 1 1 1 2 3 4 0.9778 0.9778 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 2 2 3 1 1 1 3 4 4 110.5947 110.642 110.5616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 2 1 4 3 122.8724 calculate|D2E/DX2|analytically 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. 0.03132 0.13655 0.13887 0.47879 0.47907 0.49071 Angle between quadratic step and forces= 28.70 degrees. 1 2 0.00002257 0.00000000 0.00000000 0.00000000 R1 R2 R3 A1 A2 A3 D1 1.84768 1.84769 1.84784 1.93024 1.93107 1.92966 2.14453 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00008 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00008 1.84768 1.84769 1.84784 1.93027 1.93110 1.92970 2.14461 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000045 0.000023 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.709062e-10 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 1 2 3 4 0.9778 0.9778 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 2 3 1 1 1 3 4 4 110.5947 110.642 110.5616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311++G(2d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 4 4 4 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 0.977751 0.000000 0.977757 1.607658 0.000000 0.977836 1.608182 1.607406 0.000000 327.7558031 327.4412101 193.9973791 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. NBasis= 57 RedAO= T EigKep= 1.29D-03 NBF= 57 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 57 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 59 59 59 59 59 MxSgAt= 4 MxSgA2= 4. 1 Closed 1 1 1 -76.8279737431078 -76.8279737431 1 7.651066087863e+01 -2.051149894144e+02 3.780007957867e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3219849866 LenY= 3219845944 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= 4. Will process 5 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. 1837 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=15429674. 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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 0. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 1.73D-15 6.67D-09 XBig12= 2.48D+00 7.89D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 6.67D-09 XBig12= 1.50D-01 1.48D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 6.67D-09 XBig12= 7.81D-04 9.00D-03. 12 vectors produced by pass 3 Test12= 1.73D-15 6.67D-09 XBig12= 1.07D-06 4.16D-04. 11 vectors produced by pass 4 Test12= 1.73D-15 6.67D-09 XBig12= 4.43D-10 5.98D-06. 4 vectors produced by pass 5 Test12= 1.73D-15 6.67D-09 XBig12= 2.28D-13 1.40D-07. 1 vectors produced by pass 6 Test12= 1.73D-15 6.67D-09 XBig12= 1.82D-16 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 64 with 12 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 7.206 0.001 7.204 0.013 0.018 5.882 8.344 0.001 8.341 0.018 0.026 6.413 (Enter /home/administrator/Gaussian16/g16/l716.exe) PT95.700S Fri Sep 12 17:22:38 2025 -0.10869 -0.02549 -0.02548 0.05813 0.05822 0.06049 0.06798 0.13526 0.13527 0.17078 0.37578 0.37587 0.43754 0.43934 0.43953 0.66231 0.71925 0.71943 0.78680 0.92456 0.92464 0.94052 1.15216 1.20721 1.20734 1.30684 1.69117 1.69120 2.00128 2.00253 2.00267 2.34126 2.61539 2.61586 3.52871 3.67947 3.67983 3.74296 3.79801 3.79877 3.89365 3.89389 4.03454 4.98614 5.95615 5.95712 6.77818 6.77845 6.89507 7.18784 7.18810 49.66980 Mulliken charges: 1 1 2 3 4 O H H H -0.140196 0.380094 0.380000 0.380102 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 1.000000 1.00000 -2.30764929e+00 1.30954477e+00 3.92593678e-01 7.20643562e+00 8.08669203e-04 7.20421075e+00 1.25464724e-02 1.75873466e-02 5.88183521e+00 -145.7071 -97.7709 -0.0011 0.0008 0.0012 98.0381 952.0359 1700.6412 1703.6319 1 2 3 4 5 6 A|A|A|A|A|A 952.0008 1700.6399 1703.6225 3608.1052 3685.3941 3685.8713 1.1674 1.0647 1.0644 1.0204 1.0867 1.0863 0.6234 1.8143 1.8202 7.8264 8.6962 8.6955 474.4081 112.7037 111.8787 47.5739 474.4704 474.9430 0.00 0.00 -0.10 -0.18 0.01 0.54 0.07 -0.17 0.54 0.10 0.14 0.55 0.02 -0.06 -0.00 0.12 0.67 -0.09 0.06 -0.11 0.21 -0.58 0.33 -0.11 -0.06 -0.02 -0.00 -0.08 0.38 0.19 0.70 0.32 0.01 0.27 -0.32 -0.19 0.00 0.00 -0.03 0.54 -0.05 0.15 -0.23 0.50 0.15 -0.34 -0.47 0.15 -0.05 -0.05 -0.00 0.47 -0.05 0.16 -0.15 0.30 0.11 0.44 0.62 -0.24 0.05 -0.05 -0.00 -0.63 0.06 -0.21 -0.29 0.64 0.24 0.05 0.06 -0.02 8 1 1 1 298.150 1.00000 1 2 3 4 8 1 1 1 15.99491 1.00783 1.00783 1.00783 19.01839 5.50636 5.51165 9.30292 0.96379 -0.26649 -0.00946 0.26635 0.96378 -0.01328 0.01266 0.01027 0.99987 asymmetric 1 15.72980 15.71470 9.31041 327.75580 327.44121 193.99738 91727.5 1369.72 2446.84 2451.13 5191.26 5302.46 5303.15 0.034937 0.037818 0.038762 0.015812 -76.793037 -76.790156 -76.789211 -76.812162 23.731 6.467 48.304 0.000 0.000 0.000 0.889 2.981 34.771 0.889 2.981 13.410 21.954 0.506 0.123 0.533501e-07 -7.272865 -16.746390 0.626746e+09 8.797092 20.256053 0.860385e-16 -16.065307 -36.991737 0.101076e+01 0.004649 0.010705 0.100000e+01 0.000000 0.000000 0.325998e+07 6.513214 14.997231 0.190208e+03 2.279228 5.248117 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8655 3.3285 0.9979 6.8175 4.5590 -0.3013 -6.5904 -4.0639 -1.1781 0.7468 5.3365 0.4762 -5.8128 -4.0639 -1.1781 0.7468 2.3615 -3.4384 3.6004 -1.2786 2.6718 2.8022 8.0254 -4.5952 1.9494 -0.9096 -23.6373 -8.7031 -6.5204 3.4199 -6.5835 0.7691 3.4106 -4.3845 2.5098 0.5236 -11.8051 -5.2405 2.0482 -2.5777 5.5897 0 -76.8279737 4.219E-10 2.625E-5 0.0349371 0.0378182 -76.7901555 -76.7892113 -76.8121621 3.9675925,0.3540737,-4.3216662,-3.0214354,-0.8759082,0.5552558 C01 [X(H3O1)] -0.0068194 -0.0086274 0.6697216 -0.456366 0.0010546 -0.0011594 0.000031 -0.4560235 -0.0012921 -0.001482 -0.0016833 -0.3252739 0.5974835 -0.0219597 0.007337 -0.020392 0.3738481 -0.0015529 0.0079699 -0.0016289 0.4419645 0.4114417 -0.0872037 -0.0038159 -0.0871697 0.5586447 0.0061352 -0.0043747 0.0066853 0.4415433 0.4474408 0.1081089 -0.0023617 0.1075307 0.5235307 -0.0032902 -0.0021132 -0.0033731 0.4417661 7.2064356|0.0008087|7.2042108|0.0125465|0.0175873|5.8818352 0.000011615 0.000002696 0.000004933 0.000000186 0.000036694 0.000045092 -0.000039009 -0.000015797 -0.000010791 0.000027208 -0.000023593 -0.000039233 15.9994 AuxInfo=1/0/N:1/CRV:1.3/rA:4nO3HHH/rB:s1;s1;s1;/rC:-1.2167,.6986,-.2304;-.2954,.6096,.0846;-1.6083,1.5375,.0842;-1.7559,-.063,.0617;