Gaussian 16 GINC-C1-27 SVERRLO Title Card Required ES64L-G16RevC.01 18-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 2 2 4 5 69 (5D, 7F) Aug-CC-pVTZ 1 1 C*V[C*(HO)] C*V[C*(HO)] UB3LYP Aug-CC-pVTZ FOpt #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 15.9994 0 2 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/10254215/Gau-75925.inp" -scrdir="/cluster/work/jobs/10254215/" LindaWorkers=c1-27-ib NProcShared=20 mem=36GB chk=HO.chk #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 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=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4//1 5/5=2,38=5/2 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=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 99/9=1/99 Title Card Required 1 2 16 1 15.9949146 1.0078250 0 1 -0.0000000 -0.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 1 2 0.9837 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 37 7 18 18 A1 A2 B1 B2 30 7 16 16 A1 A2 B1 B2 99 80 4.3034389424 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= 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. One-electron integral symmetry used in STVInt NBasis= 69 RedAO= T EigKep= 5.22D-04 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.47465 -6.60582700e-15 R1 1.84306 0.00000 0.00000 0.00000 0.00000 1.84306 |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 -3.296826e-15 Optimization completed. -- Stationary point found. 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; HO(2) C*V 4 C2V 4 C1 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; 0.0000000 550.8306356 550.8306356 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; HO(2) C*V 4 C2V 4 C1 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; 0.0000000 560.3860892 560.3860892 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= 80 80 80 80 80 MxSgAt= 2 MxSgA2= 2. 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 NBasis= 69 RedAO= T EigKep= 5.11D-04 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 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= 80 80 80 80 80 MxSgAt= 2 MxSgA2= 2. 1 = 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|Beta|Orbitals:|Occupied|(SG)|(SG)|(SG)|(PI) (PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PHI)|(PHI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|Initial|guess|<Sx>=|0.0000|<Sy>=|0.0000|<Sz>=|0.5000|<S**2>=|0.7500|S=|0.5000|Leave|Link|401|at|Thu|Jan|18|10:01:05|2024,|MaxMem=|4831838208|cpu:|4.6|elap:|0.3 0.7527 0.00000000e+00 0.00000000e+00 -6.50829360e-01 1 2 8 1 -0.000000000 -0.000000000 -0.007568761 -0.000000000 -0.000000000 0.007568761 0.007568761 0.004369826 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) 0.7527 open 1 1 1 -75.7685985931269 -75.7685986612235 -0.000000068097 -75.7685986636620 -0.000000002438 -75.7685986669445 -0.000000003282 -75.7685986671011 -0.000000000157 -75.7685986671021 -0.000000000001 -75.7685986671 6 0.7527 7.534120699576e+01 -1.879412911732e+02 3.249088042088e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4830309477 LenY= 4830302636 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. 0.7527 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT104.800S 2024-01-18T10:01:14.000 0.00000000e+00 0.00000000e+00 -6.49027778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -75.7685987 0.752655 0. 0.750005 4.941E-9 3.231E-8 C*V [C*(H1O1)] 0. 0. -0.6490278 -0.000000000 -0.000000000 0.000000056 -0.000000000 -0.000000000 -0.000000056 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; Gaussian 16 GINC-C1-27 SVERRLO Title Card Required ES64L-G16RevC.01 1 C*V[C*(HO)] UB3LYP Aug-CC-pVTZ Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/Aug-CC-pVTZ Freq 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 16 1 15.9949146 1.0078250 0 1 5.6000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Structure from the checkpoint file: "HO.chk" Berny optimization. R1 1 2 0.9753 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. 0.48935 R1 1.84306 0.00000 0.00000 0.00000 0.00000 1.84306 |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 -4.076103e-15 Optimization completed. -- Stationary point found. 1 Aug-CC-pVTZ (5D, 7F) 0.10000e-02 0.10000e-05 F 37 7 18 18 A1 A2 B1 B2 30 7 16 16 A1 A2 B1 B2 69 99 80 5 4 4.3406050895 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= 4 HO(2) C*V 4 C2V 4 C1 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;; 0.0000000 560.3860892 560.3860892 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 NBasis= 69 RedAO= T EigKep= 5.11D-04 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 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= 80 80 80 80 80 MxSgAt= 2 MxSgA2= 2. 1 Alpha Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (?A) (PI) (PI) (?B) (?B) (?C) (?C) (?C) (?C) (?B) (?B) (SG) (PI) (PI) (?C) (?C) (PHI) (PHI) (?C) (?C) (PI) (PI) (?C) (?C) (?C) (?C) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (?D) (PHI) (PHI) (?D) (?D) (?E) (?E) (?B) (?B) (?B) (?B) (SG) (?E) (SG) Beta Occupied (SG) (SG) (SG) (?A) Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (?B) (?B) (?B) (PI) (PI) (?A) (SG) (?A) (SG) (DLTA) (DLTA) (?A) (?A) (SG) (PI) (PI) (SG) (?C) (PHI) (PHI) (?C) (?C) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (?A) (?A) (?A) (?A) (SG) (SG) (SG) open 1 1 1 -75.7685986671022 -75.7685986671 1 0.7527 7.534120709033e+01 -1.879412909774e+02 3.249088013043e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4830309477 LenY= 4830302636 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. 0.7527 Using compressed storage, NAtomX= 2. Will process 3 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11 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. 618 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20970897. 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 4831838208 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= 6.44D-15 1.11D-08 XBig12= 8.85D+00 1.23D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.44D-15 1.11D-08 XBig12= 1.35D+00 3.95D-01. 6 vectors produced by pass 2 Test12= 6.44D-15 1.11D-08 XBig12= 1.94D-02 4.91D-02. 6 vectors produced by pass 3 Test12= 6.44D-15 1.11D-08 XBig12= 1.05D-04 3.21D-03. 6 vectors produced by pass 4 Test12= 6.44D-15 1.11D-08 XBig12= 1.92D-06 4.64D-04. 6 vectors produced by pass 5 Test12= 6.44D-15 1.11D-08 XBig12= 6.90D-09 3.46D-05. 5 vectors produced by pass 6 Test12= 6.44D-15 1.11D-08 XBig12= 4.71D-11 2.09D-06. 2 vectors produced by pass 7 Test12= 6.44D-15 1.11D-08 XBig12= 2.10D-13 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 43 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 7.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT78S 2024-01-18T10:01:20.000 0.00000000e+00 0.00000000e+00 -6.49027741e-01 6.08145603e+00 0.00000000e+00 7.60664035e+00 6.88442301e-14 0.00000000e+00 8.83982018e+00 -9.4656 -0.0015 -0.0011 0.0016 22.8764 3693.0919 1 SG 3693.0919 1.0671 8.5750 13.3270 -0.00 -0.00 -0.06 -0.00 -0.00 1.00 8 1 298.150 1.00000 1 2 8 1 15.99491 1.00783 17.00274 0.00000 3.22053 3.22053 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 26.89429 22089.6 5313.54 0.008413 0.010774 0.011718 -0.008514 -75.760185 -75.757825 -75.756881 -75.777113 6.761 4.968 42.582 0.000 0.000 1.377 0.889 2.981 34.437 0.592 1.987 6.768 5.280 0.000 0.000 0.824341e+04 3.916107 9.017170 0.610994e+08 7.786037 17.928013 0.134918e-03 -3.869930 -8.910843 0.100000e+01 0.000000 0.000000 0.200000e+01 0.301030 0.693147 0.275570e+07 6.440232 14.829183 0.110860e+02 1.044775 2.405683 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -75.7685987 0.752655 0. 0.750005 5.47E-10 3.647E-8 0.0084135 0.0107739 -75.7578247 -75.7568805 -75.7771125 C*V [C*(H1O1)] 0. 0. -0.6490277 -0.3520905 0. 0. 0. -0.3521436 0. 0. 0. -0.1138451 0.3520905 0. 0. 0. 0.3521436 0. 0. 0. 0.1138451 6.081456|0.|7.6066403|0.|0.|8.8398202 -0.000000000 -0.000000000 0.000000063 -0.000000000 -0.000000000 -0.000000063 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2O1H/rB:s1;/rC:;;