Gaussian 16 GINC-IRENE1547 VONWOLFN For excited state optimization with solvation, first TD job ES64L-G16RevC.02 16-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 2 (5D, 7F) def2SVP RM06L def2SVP/W06 FOpt #P M06L/DEF2SVP/W06 scrf=(SMD, solvent=THF) opt freq=noraman INT(ultrafine) SCF(tight) EMPIRICALDISPERSION(gd3) nosymm 0.0 0 1 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.7009,-4.8263,7.1995;.4076,-4.5862,6.5318; g16 /ccc/products/gaussian-16-C.02/system/skylake/g16/l1.exe "/ccc/scratch/cont003/gen12061/vonwolfn/7303917/Gau-2824128.inp" -scrdir="/ccc/scratch/cont003/gen12061/vonwolfn/7303917/" nproc=12 mem=36Gb chk=H2_M06L.chk #P M06L/DEF2SVP/W06 scrf=(SMD, solvent=THF) opt freq=noraman INT(ultra 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4//1 5/5=2,32=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=20/2 7/30=1/1,2,3,16 1/18=20,19=15,26=6/3(-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 For excited state optimization with solvation, first TD job 1 2 1 1 1.0078250 1.0078250 1 1 -0.0000000 -0.0000000 (Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l101.exe) Berny optimization. R1 1 2 0.7678 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 2 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.35448 R1 1.42658 -0.00004 -0.00012 -0.00000 -0.00012 1.42646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000044 0.000052 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.787269e-09 Optimization completed. -- Stationary point found. 1 Grimme-D3 -0.0000000000 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.701,-4.8263,7.1995;.4076,-4.5862,6.5318; 0.0000000 1701.1587470 1701.1587470 0.10366 0.38380 0.85033 1.35025 1.35026 1.83420 1.97732 1.97737 4.01187 -0.0000 0.0000 -0.0000 0.0000 -1.8986 -1.9252 -1.5615 -0.0660 0.1835 -0.1502 -0.1035 -0.1301 0.2336 -0.0660 0.1835 -0.1502 -3.1570 27.1820 -32.1616 -0.4459 8.8621 -12.8316 1.6549 5.2863 -11.8042 -1.4002 -5.4530 -257.7563 -444.1530 14.8570 -21.6731 10.7418 176.7802 7.9825 130.2419 -42.5968 -87.9264 -106.6638 59.8836 1.7332 -12.0306 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.6985,-4.8243,7.1939;.41,-4.5883,6.5374; 0.0000000 1759.8172284 1759.8172284 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= 10 10 10 10 10 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. 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= 10 10 10 10 10 MxSgAt= 2 MxSgA2= 2. 1 -3.13082893e-14 5.32907052e-14 -8.88178420e-14 1 2 1 1 -0.003342766 0.002693896 -0.007554604 0.003342766 -0.002693896 0.007554604 0.007554604 0.005016745 (Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l716.exe) Closed 1 1 1 -1.16679699948370 -1.16681627295608 -0.000019273472 -1.16681662845739 -0.000000355501 -1.16681663127173 -0.000000002814 -1.16681663127174 -0.000000000000 -1.16681663127 5 1.116301296684e+00 -3.606537346847e+00 6.215676012479e-01 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831836718 LenY= 4831835836 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l716.exe) PT19.700S 2024-12-16T10:38:55.000 Mulliken charges: 1 1 2 H H -0.000000 0.000000 -0.00000 0.10705 0.38181 0.86201 1.35118 1.35120 1.84950 1.98662 1.98667 4.09868 Mulliken charges: 1 1 2 H H -0.000000 0.000000 0.00000 -5.44009282e-14 3.90798505e-14 -1.27897692e-13 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -1.8821 -1.9082 -1.5525 -0.0645 0.1795 -0.1469 -0.1012 -0.1272 0.2284 -0.0645 0.1795 -0.1469 -3.1296 26.9415 -31.9777 -0.4503 8.7864 -12.7232 1.6037 5.2902 -11.7187 -1.3690 -5.3820 -255.4538 -441.5594 14.7268 -21.4813 10.7033 175.3446 7.5128 129.8438 -42.2296 -87.1928 -106.0777 59.3839 1.5975 -11.6953 0 -1.1668166 1.058E-11 3.281E-5 -0.075229,-0.0945948,0.1698238,-0.0479709,0.1334233,-0.1091827 D*H [C*(H1.H1)] 0. 0. 0. -0.000041800 -0.000011215 -0.000036822 0.000041800 0.000011215 0.000036822 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.6985,-4.8243,7.1939;.41,-4.5883,6.5374; Gaussian 16 GINC-IRENE1547 VONWOLFN For excited state optimization with solvation, first TD job ES64L-G16RevC.02 RM06L def2SVP/W06 Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2SVP/W06 Freq 0 0 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.6985,-4.8243,7.1939;.41,-4.5883,6.5374; For excited state optimization with solvation, first TD job Redundant internal coordinates found in file. (old form). 1 2 1 1 1.0078250 1.0078250 1 1 1.0000000 1.0000000 (Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l101.exe) Structure from the checkpoint file: "H2_M06L.chk" Berny optimization. R1 1 2 0.7549 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. 0.36871 R1 1.42658 -0.00004 0.00000 -0.00012 -0.00012 1.42646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000044 0.000052 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.683727e-09 Optimization completed. -- Stationary point found. 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 2 2 2 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0000000000 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.0000000 1759.8172284 1759.8172284 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= 10 10 10 10 10 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -1.16681663127175 -1.16681663127 1 1.116301296684e+00 -3.606537346876e+00 6.215676012768e-01 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831836718 LenY= 4831835836 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. Fock matrices will be formed incrementally for 20 cycles. 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: Closed shell wavefunction. IDoAtm=11 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. Density fitting will be used, IDenFit= 2 NucTyp= 0. 583 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4831838208 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 9 NMatS0= 9 NMatT0= 0 NMatD0= 9 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 990000000 NMat= 9 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.00D-16 1.11D-08 XBig12= 7.12D-01 7.61D-01. AX will form 6 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.00D-16 1.11D-08 XBig12= 7.27D-03 8.28D-02. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 9 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 3.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 2.081 -0.797 1.769 2.327 -1.837 6.352 2.023 -0.838 1.685 2.332 -1.908 6.306 (Enter /ccc/products/gaussian-16-C.02/system/skylake/g16/l716.exe) PT17.300S 2024-12-16T10:38:59.000 0.10705 0.38181 0.86201 1.35118 1.35120 1.84950 1.98662 1.98667 4.09868 Mulliken charges: 1 1 2 H H -0.000000 0.000000 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 -0.00000 -6.08402217e-14 7.81597009e-14 -1.77635684e-13 2.08118536e+00 -7.97278501e-01 1.76919644e+00 2.32721397e+00 -1.83671483e+00 6.35151885e+00 -0.0000 0.0000 0.0001 86.7436 130.2220 4397.1465 1 A 4397.1463 1.0078 11.4809 0.0000 0.27 -0.22 0.61 -0.27 0.22 -0.61 1 1 298.150 1.00000 1 2 1 1 1.00783 1.00783 2.01565 -0.00000 1.02553 1.02553 0.38209 0.67302 0.63329 -0.31266 -0.55072 0.77392 0.86963 -0.49371 0.0 2 84.45791 26300.8 6326.51 0.010017 0.012378 0.013322 -0.001500 -1.156799 -1.154439 -1.153495 -1.168317 7.767 4.968 31.197 0.000 0.000 0.000 0.889 2.981 28.080 0.592 1.987 3.116 6.286 0.000 0.000 0.489942e+01 0.690144 1.589116 0.198537e+06 5.297841 12.198730 0.246776e-04 -4.607697 -10.609614 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.112480e+06 5.051077 11.630534 0.176508e+01 0.246764 0.568196 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -1.8821 -1.9082 -1.5525 -0.0645 0.1795 -0.1469 -0.1012 -0.1272 0.2284 -0.0645 0.1795 -0.1469 -3.1296 26.9415 -31.9777 -0.4503 8.7864 -12.7232 1.6037 5.2902 -11.7187 -1.3690 -5.3820 -255.4538 -441.5594 14.7268 -21.4813 10.7033 175.3446 7.5128 129.8438 -42.2296 -87.1928 -106.0777 59.3839 1.5975 -11.6953 0 -1.1668166 0.0 3.281E-5 0.0100174 0.0123779 -1.1544387 -1.1534945 -1.1683171 -0.075229,-0.0945948,0.1698238,-0.0479709,0.1334233,-0.1091827 D*H [C*(H1.H1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 2.0811854|-0.7972785|1.7691964|2.327214|-1.8367148|6.3515189 -0.000041800 -0.000011215 -0.000036822 0.000041800 0.000011215 0.000036822 0.0 AuxInfo=1/0/N:1;2/rA:2nH0H0/rB:;/rC:.6985,-4.8243,7.1939;.41,-4.5883,6.5374;