Gaussian 16 GINC-KIMIK2168 LMORAN sh_6311+Gd_new AM64L-G16RevA.03 7-Feb-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 2 2 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt=(maxstep=4) freq b3lyp/6-311+G(d) scrf=(smd,solvent=water) empiricaldispersion=gd3 nosymm 0 0 32.065 AuxInfo=1/0/N:2/CRV:1.1/rA:2HS1/rB:s1;/rC:;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-32077.inp" -scrdir="/scratch/" mem=16000MB nprocshared=12 #p opt=(maxstep=4) freq b3lyp/6-311+G(d) scrf=(smd,solvent=water) empi 1/8=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 sh_6311+Gd_new 1 16 0. 0. 0. 0. -1.27719 0.07982 1 2 1 32 1.0078250 31.9720718 1 0 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 1 2 1.357 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 2 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 33 RedAO= T EigKep= 2.52D-02 NBF= 33 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 33 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. 0.25106 Linear search 1 2 0.00072570 0.00000000 0.00000000 0.00000000 R1 2.56439 -0.00026 0.00000 -0.00103 -0.00103 2.56336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000258 0.000513 0.000726 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.322184e-07 Optimization completed. -- Stationary point found. 1 Grimme-D3 -0.0000020485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.0000000 280.8928167 280.8928167 0 0 32.065 AuxInfo=1/0/N:2/CRV:1.1/rA:2HS1/rB:s1;/rC:;; 0.0000000 280.8928167 280.8928167 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= 34 34 34 34 34 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -398.902182428351 -398.920140298097 -0.017957869746 -398.952995035011 -0.032854736914 -398.953070973180 -0.000075938169 -398.953092000186 -0.000021027006 -398.953092362808 -0.000000362623 -398.953092370850 -0.000000008042 -398.953092370895 -0.000000000045 -398.953092370896 -0.000000000001 -398.953092371 9 3.982927454133e+02 -9.664876449481e+02 1.630021272966e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2096991247 LenY= 2096989650 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 /mnt/data/applications/G16/g16/l716.exe) PT61.300S Fri Feb 7 17:45:27 2020 -0.61896 -0.32090 -0.18647 -0.18647 0.01316 0.05039 0.05352 0.05352 0.08913 0.32736 0.35748 0.35748 0.40706 0.63732 0.85352 0.85352 0.87722 0.87722 1.06283 1.73126 1.73126 1.73380 2.41558 7.68949 17.38080 17.38080 17.40392 188.83080 Mulliken charges: 1 1 2 H S 0.078956 -1.078956 -1.00000 1.64433180e-15 3.18760608e-15 -5.21131308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.3246 1.3246 -21.3505 -21.3505 -16.6695 -0.0000 -0.0000 0.0000 -1.5603 -1.5603 3.1206 -0.0000 -0.0000 0.0000 0.0000 0.0000 -1.8603 0.0000 0.0000 -0.9835 0.0000 0.0000 -0.9835 -0.0000 -46.0265 -46.0265 -36.0765 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -15.3422 -13.9218 -13.9218 0.0000 -0.0000 -0.0000 0 -398.9530924 1.426E-9 1.488E-4 -1.1600629,-1.1600629,2.3201259,0.,0.,0. C*V [C*(H1S1)] 0. 0. -0.5211322 0.000000000 -0.000000000 0.000257663 -0.000000000 0.000000000 -0.000257663 32.065 AuxInfo=1/0/N:2/CRV:1.1/rA:2HS1/rB:s1;/rC:;; Gaussian 16 GINC-KIMIK2168 LMORAN sh_6311+Gd_new AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 32.065 AuxInfo=1/0/N:2/CRV:1.1/rA:2HS1/rB:s1;/rC:;; sh_6311+Gd_new Redundant internal coordinates found in file. (old form). 1 2 1 32 1.0078250 31.9720718 1 0 1.0000000 13.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-32078.chk" Berny optimization. R1 1 2 1.357 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. 0.24311 R1 2.56439 -0.00026 0.00000 -0.00106 -0.00106 2.56333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000258 0.000530 0.000749 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.365414e-07 Optimization completed. -- Stationary point found. 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 2 2 2 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0000020485 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.0000000 280.8928167 280.8928167 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= 33 RedAO= T EigKep= 2.52D-02 NBF= 33 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 33 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= 34 34 34 34 34 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -398.953092370896 -398.953092371 1 3.982927454133e+02 -9.664876447883e+02 1.630021271367e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2097152000 LenX= 2096991247 LenY= 2096989650 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= 2. Will process 3 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, 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. 597 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=10469143. 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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2097152000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 2.40D-15 1.11D-08 XBig12= 3.00D+01 4.22D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.40D-15 1.11D-08 XBig12= 1.93D+00 6.31D-01. 6 vectors produced by pass 2 Test12= 2.40D-15 1.11D-08 XBig12= 2.46D-02 6.20D-02. 6 vectors produced by pass 3 Test12= 2.40D-15 1.11D-08 XBig12= 9.72D-05 4.73D-03. 6 vectors produced by pass 4 Test12= 2.40D-15 1.11D-08 XBig12= 4.11D-06 7.25D-04. 4 vectors produced by pass 5 Test12= 2.40D-15 1.11D-08 XBig12= 8.52D-09 3.99D-05. 3 vectors produced by pass 6 Test12= 2.40D-15 1.11D-08 XBig12= 6.86D-12 1.18D-06. 1 vectors produced by pass 7 Test12= 2.40D-15 1.11D-08 XBig12= 3.83D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 38 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 33.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 36.684 0.000 36.684 -0.000 0.000 27.152 29.604 0.000 29.604 0.000 -0.000 29.035 (Enter /mnt/data/applications/G16/g16/l716.exe) PT120.800S Fri Feb 7 17:45:38 2020 -0.61896 -0.32090 -0.18647 -0.18647 0.01316 0.05039 0.05352 0.05352 0.08913 0.32736 0.35748 0.35748 0.40706 0.63732 0.85352 0.85352 0.87722 0.87722 1.06283 1.73126 1.73126 1.73380 2.41558 7.68949 17.38080 17.38080 17.40392 188.83080 Mulliken charges: 1 1 2 H S 0.078956 -1.078956 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 S -1.000000 -1.00000 -6.90158281e-16 3.32947796e-15 -5.21131308e-01 3.66844105e+01 8.69286475e-12 3.66844105e+01 -7.55266766e-12 5.97225504e-12 2.71520029e+01 -0.0057 -0.0057 -0.0051 24.3792 24.3792 2564.2239 1 A 2564.2239 1.0386 4.0234 114.2067 0.00 0.00 1.00 0.00 0.00 -0.03 1 16 298.150 1.00000 1 2 1 16 1.00783 31.97207 32.97990 0.00000 6.42502 6.42502 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 13.48073 15337.5 3689.35 0.005842 0.008202 0.009146 -0.012022 -398.947251 -398.944890 -398.943946 -398.965114 5.147 4.969 44.552 0.000 0.000 0.000 0.889 2.981 36.411 0.592 1.987 8.140 3.666 0.001 0.000 0.338488e+06 5.529543 12.732244 0.164646e+09 8.216551 18.919308 0.205586e-02 -2.687006 -6.187060 0.100000e+01 0.000002 0.000004 0.100000e+01 0.000000 0.000000 0.744437e+07 6.871828 15.822968 0.221168e+02 1.344721 3.096335 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -1.3246 1.3246 -21.3505 -21.3505 -16.6695 -0.0000 0.0000 0.0000 -1.5603 -1.5603 3.1206 -0.0000 0.0000 0.0000 0.0000 0.0000 -1.8603 0.0000 0.0000 -0.9835 0.0000 0.0000 -0.9835 0.0000 -46.0265 -46.0265 -36.0765 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -15.3422 -13.9218 -13.9218 0.0000 0.0000 -0.0000 0 -398.9530924 0.0 1.488E-4 0.0058417 0.0082022 -1.1600629,-1.1600629,2.3201259,0.,0.,0. C*V [C*(H1S1)] 0. 0. -0.5211322 0.1444384 0. 0. 0. 0.1444384 0. 0. 0. -0.3688756 -1.1444384 0. 0. 0. -1.1444384 0. 0. 0. -0.6311244 36.6844105|0.|36.6844105|0.|0.|27.1520029 -0.000000000 0.000000000 0.000257663 0.000000000 -0.000000000 -0.000257663 32.065 AuxInfo=1/0/N:2/CRV:1.1/rA:2HS1/rB:s1;/rC:;;