Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 1 1 0 1 5 (6D, 7F) 6-31+G(d,p) 0 0 OH[O(H)] OH[O(H)] UM06 6-31+G(d,p) FOpt #pM06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 0.0 0 2 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; /NFS_R1/Quicomp/gaussian/g16/g16 Output=H_radical.log chk=H_radical Mem=12000MB NProc=12 #p M06/6-31+G(d,p) scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 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=1,6=6,7=111,11=2,25=1,30=1,70=2101,71=1,72=2,74=-54/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 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=1,6=6,7=111,11=2,25=1,30=1,70=2105,71=1,72=2,74=-54/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 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=1/1 99/9=1/99 coments 1 1 1.0078250 1 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 2 0 0 0 0 1 1 1 AG B1G B2G B3G AU B1U B2U B3U 2 0 0 0 0 1 1 1 AG B1G B2G B3G AU B1U B2U B3U 7 5 0.0000000000 1 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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= 5 RedAO= T EigKep= 3.42D-01 NBF= 2 0 0 0 0 1 1 1 NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1 Berny optimization. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) -5.96046448e-09 |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. 2 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; H(2) OH 48 D2H 8 C1 1 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:; 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; H(2) OH 48 D2H 8 C1 1 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/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= 5 5 5 5 5 MxSgAt= 1 MxSgA2= 1. 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= 5 RedAO= T EigKep= 3.42D-01 NBF= 2 0 0 0 0 1 1 1 NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1 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= 5 5 5 5 5 MxSgAt= 1 MxSgA2= 1. 1 = 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1G)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|Beta|Orbitals: (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|The|electronic|state|of|the|initial|guess|is|2-A1G.|Initial|guess|<Sx>=|0.0000|<Sy>=|0.0000|<Sz>=|0.5000|<S**2>=|0.7500|S=|0.5000|Leave|Link|401|at|Mon|May|9|11:39:49|2022,|MaxMem=|1572864000|cpu:|2.0|elap:|0.2 0.7500 1 H 1 0.29738 1329.24882 474.30903 443.38968 1 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 1 -0.000000000 0.000000000 -0.000000000 0.000000000 0.000000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) open 1 1 1 -0.497927502613853 -0.497927502614 1 0.7500 5.092647781799e-01 -1.007497484726e+00 3.052039325206e-04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572861700 LenY= 1572860818 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7500 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) 1 H 1 0.29738 1329.24882 474.30903 443.38968 1 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 PT39.500S Mon May 9 11:39:52 2022 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|The|electronic|state|is|2-A1G.|Alpha|occ.|eigenvalues|--|-0.31990|Alpha|virt.|eigenvalues|--|0.71195|1.99342|1.99342|1.99342|Beta|virt.|eigenvalues|--|-3.81949|-2.17228|-1.59493|-1.59493|-1.59493|Condensed|to|atoms|(all|electrons):|1|1|H|1.000000|Atomic-Atomic|Spin|Densities.|1|1|H|1.000000|Mulliken|charges|and|spin|densities:|1|2|1|H|-0.000000|1.000000|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|Electronic|spatial|extent|(au):|<R**2>=|2.8698|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-1.2866|YY=|-1.2866|ZZ=|-1.2866|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.0000|YY=|0.0000|ZZ=|0.0000|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-1.3736|YYYY=|-1.3736|ZZZZ=|-1.3736|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-0.4579|XXZZ=|-0.4579|YYZZ=|-0.4579|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|0.000000000000D+00|E-N=-1.007497484726D+00|KE=|5.092647781799D-01 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|The|electronic|state|is|2-A1G.|Alpha|occ.|eigenvalues|--|-0.31990|Alpha|virt.|eigenvalues|--|0.71195|1.99342|1.99342|1.99342|Beta|virt.|eigenvalues|--|-3.81949|-2.17228|-1.59493|-1.59493|-1.59493|Condensed|to|atoms|(all|electrons):|1|1|H|1.000000|Atomic-Atomic|Spin|Densities.|1|1|H|1.000000|Mulliken|charges|and|spin|densities:|1|2|1|H|-0.000000|1.000000|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|Electronic|spatial|extent|(au):|<R**2>=|2.8698|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-1.2866|YY=|-1.2866|ZZ=|-1.2866|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.0000|YY=|0.0000|ZZ=|0.0000|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-1.3736|YYYY=|-1.3736|ZZZZ=|-1.3736|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-0.4579|XXZZ=|-0.4579|YYZZ=|-0.4579|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|0.000000000000D+00|E-N=-1.007497484726D+00|KE=|5.092647781799D-01 (A1G)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|Beta|Orbitals: (A1G)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|Beta|Orbitals: 0 2-A1G -0.4979275 0.75 0. 0.75 0.0 1.434E-20 0.,0.,0.,0.,0.,0. OH [O(H1)] 0. 0. 0. -0.000000000 0.000000000 0.000000000 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.01 0 OH[O(H)] UM06 6-31+G(d,p) Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM06/6-31+G(d,p) Freq 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; coments 1 1 1.0078250 1 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "H_radical.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 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 2 0 0 0 0 1 1 1 AG B1G B2G B3G AU B1U B2U B3U 2 0 0 0 0 1 1 1 AG B1G B2G B3G AU B1U B2U B3U 5 7 5 1 0 0.0000000000 1 1 1 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 H(2) OH 48 D2H 8 C1 1 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/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 NBasis= 5 RedAO= T EigKep= 3.42D-01 NBF= 2 0 0 0 0 1 1 1 NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1 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= 5 5 5 5 5 MxSgAt= 1 MxSgA2= 1. 1 open 1 1 1 -0.497927502613853 -0.497927502614 1 0.7500 5.092647781799e-01 -1.007497484726e+00 3.052039325206e-04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572861700 LenY= 1572860818 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7500 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: UHF open shell wavefunction. IDoAtm=1 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 285 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10080191. 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= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 1572864000 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= 6.67D-17 1.67D-08 XBig12= 5.12D-02 2.26D-01. AX will form 3 AO Fock derivatives at one time. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 3 with 3 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 0.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.283 -0.000 0.283 -0.000 0.000 0.283 0.237 -0.000 0.237 -0.000 -0.000 0.237 1 H 1 0.29738 1329.24882 474.30903 443.38968 1 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l716.exe) PT32.299S Mon May 9 11:39:56 2022 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.83175787e-01 -1.97905900e-19 2.83175787e-01 -2.32924680e-19 1.43226980e-19 2.83175787e-01 -0.0001 -0.0001 -0.0001 298.150 1.00000 1 1 1.00783 1.00783 0.0 0.000000 0.001416 0.002360 -0.010654 -0.497928 -0.496511 -0.495567 -0.508582 0.889 2.981 27.392 0.000 0.000 1.377 0.889 2.981 26.014 0.000 0.000 0.000 0.000 0.000 0.000 0.795356e+05 4.900562 11.283960 0.795356e+05 4.900562 11.283960 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.200000e+01 0.301030 0.693147 0.397678e+05 4.599532 10.590813 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|The|electronic|state|is|2-A1G.|Alpha|occ.|eigenvalues|--|-0.31990|Alpha|virt.|eigenvalues|--|0.71195|1.99342|1.99342|1.99342|Beta|virt.|eigenvalues|--|-3.81949|-2.17228|-1.59493|-1.59493|-1.59493|Condensed|to|atoms|(all|electrons):|1|1|H|1.000000|Atomic-Atomic|Spin|Densities.|1|1|H|1.000000|Mulliken|charges|and|spin|densities:|1|2|1|H|-0.000000|1.000000|Sum|of|Mulliken|charges|=|-0.00000|1.00000|Mulliken|charges|and|spin|densities|with|hydrogens|summed|into|heavy|atoms:|1|2|APT|charges:|1|1|H|-0.000000|Sum|of|APT|charges|=|-0.00000|APT|charges|with|hydrogens|summed|into|heavy|atoms:|1|Electronic|spatial|extent|(au):|<R**2>=|2.8698|Charge=|-0.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-1.2866|YY=|-1.2866|ZZ=|-1.2866|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.0000|YY=|0.0000|ZZ=|0.0000|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-1.3736|YYYY=|-1.3736|ZZZZ=|-1.3736|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-0.4579|XXZZ=|-0.4579|YYZZ=|-0.4579|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|0.000000000000D+00|E-N=-1.007497484726D+00|KE=|5.092647781799D-01 (A1G)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|Beta|Orbitals: 0 2-A1G -0.4979275 0.75 0. 0.75 0.0 7.895E-19 0.0014163 -0.4965112 -0.495567 -0.5085816 0.,0.,0.,0.,0.,0. OH [O(H1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.2831758|0.|0.2831758|0.|0.|0.2831758 0.000000000 -0.000000000 0.000000000 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 0 OH[O(H)] UM06 6-311++G(3d,2p) SP #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; chk=H_radical Mem=12000MB NProc=12 #p M06/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geo 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 1 1 1.0078250 1 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "H_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 4 0 0 0 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 4 0 0 0 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 10 12 10 1 0 0.0000000000 1 1 1 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 H(2) OH 48 D2H 8 C1 1 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/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 NBasis= 10 RedAO= T EigKep= 4.87D-02 NBF= 4 0 0 0 0 2 2 2 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 0 0 0 2 2 2 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= 1 MxSgA2= 1. 1 Alpha Occupied (A1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) Beta Virtual (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) open 1 1 1 -0.498572738208060 -0.499943196664109 -0.001370458456 -0.499967604261363 -0.000024407597 -0.499968128058335 -0.000000523797 -0.499968128142460 -0.000000000084 -0.499968128142681 -0.000000000000 -0.499968128143 6 0.7500 5.009942682342e-01 -1.000362533745e+00 -5.998626319133e-04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572860286 LenY= 1572859404 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7500 1 H 1 0.30053 1343.33665 479.33592 448.08887 1 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 PT16.400S Mon May 9 11:39:57 2022 -0.32189 -0.01721 0.34860 0.55700 0.55700 0.55700 2.28233 3.72254 3.72254 3.72254 -4.07590 -3.62527 -3.62527 -3.62527 -2.12535 -0.47618 0.08604 0.31345 0.31345 0.31345 2-A1G. 0.0000 0.0000 0.0000 0.0000 -1.4118 -1.4118 -1.4118 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 -1.9479 -1.9479 -1.9479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6493 -0.6493 -0.6493 0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|Virtual|(A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|Beta|Orbitals: 0 2-A1G -0.4999681 0.75 0. 0.75 7.071E-10 0.,0.,0.,0.,0.,0. OH [O(H1)] 0. 0. 0. 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 0 OH[O(H)] UM062X 6-311++G(3d,2p) SP #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=readgeom=allcheck SCF=(XQC) gfprint gfinput 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; chk=H_radical Mem=12000MB NProc=12 #p M062X/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read g 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 1 1 1.0078250 1 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "H_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 4 0 0 0 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 4 0 0 0 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 10 12 10 1 0 0.0000000000 1 1 1 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 H(2) OH 48 D2H 8 C1 1 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/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 NBasis= 10 RedAO= T EigKep= 4.87D-02 NBF= 4 0 0 0 0 2 2 2 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 0 0 0 2 2 2 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= 1 MxSgA2= 1. 1 Alpha Occupied (A1G) Virtual (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Beta Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) open 1 1 1 -0.498184353514361 -0.498219851793614 -0.000035498279 -0.498221958844199 -0.000002107051 -0.498221959945675 -0.000000001101 -0.498221959951320 -0.000000000006 -0.498221959951 5 0.7500 4.942656173698e-01 -9.934666634470e-01 9.790861258966e-04 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572860286 LenY= 1572859404 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7500 1 H 1 0.29731 1328.96062 474.20620 443.29355 1 -0.000000 -0.000000 -0.000000 1 0.000000 0.000000 0.000000 PT15.800S Mon May 9 11:39:59 2022 -0.37509 0.04180 0.45204 0.61604 0.61604 0.61604 2.24336 3.59635 3.59635 3.59635 -0.55592 0.06591 0.09232 0.09232 0.09232 0.26424 2.17783 3.42969 3.42969 3.42969 2-A1G. 0.0000 0.0000 0.0000 0.0000 -1.4387 -1.4387 -1.4387 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 -2.0128 -2.0128 -2.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6709 -0.6709 -0.6709 0.0000 0.0000 0.0000 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|Virtual|(A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|Beta|Orbitals: 0 2-A1G -0.498222 0.75 0. 0.75 4.289E-10 0.,0.,0.,0.,0.,0. OH [O(H1)] 0. 0. 0. 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; Gaussian 16 GINC-BERON209 GRUFOR coments ES64L-G16RevC.01 9-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 0 OH[O(H)] UPBE1PBE 6-311++G(3d,2p) SP #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0; chk=H_radical Mem=12000MB NProc=12 #p PBE1PBE/6-311++G(3d,2p) scrf=(cpcm,solvent=acetonitrile) guess=read 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=1215,11=2,14=-4,24=110,25=1,30=1,70=2101,72=2,74=-13,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 1 1 1.0078250 1 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16/l101.exe) Structure from the checkpoint file: "H_radical.chk" 6-311++G(3d,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 4 0 0 0 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 4 0 0 0 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 10 12 10 1 0 0.0000000000 1 1 1 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 H(2) OH 48 D2H 8 C1 1 0 0.0 AuxInfo=1/0/N:1/rA:1nH0/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 NBasis= 10 RedAO= T EigKep= 4.87D-02 NBF= 4 0 0 0 0 2 2 2 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 0 0 0 2 2 2 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= 1 MxSgA2= 1. 1 Alpha Occupied (A1G) Virtual (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Beta Virtual (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (A1G) (T1U) (T1U) (T1U) open 1 1 1 -0.501077051377831 -0.501172318099095 -0.000095266721 -0.501173135883352 -0.000000817784 -0.501173136142530 -0.000000000259 -0.501173136143259 -0.000000000001 -0.501173136143 5 0.7500 4.951204902659e-01 -9.946460995299e-01 -1.647526879333e-03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572860286 LenY= 1572859404 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 0.7500 1 H 1 0.29230 1306.52999 466.20239 435.81149 1 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 PT15.800S Mon May 9 11:40:01 2022 -0.33151 0.04443 0.39741 0.56523 0.56523 0.56523 2.32368 3.65842 3.65842 3.65842 -0.02015 0.11189 0.54956 0.74392 0.74392 0.74392 2.61578 3.92021 3.92021 3.92021 2-A1G. 0.0000 0.0000 0.0000 0.0000 -1.4188 -1.4188 -1.4188 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 -1.9867 -1.9867 -1.9867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6622 -0.6622 -0.6622 0.0000 0.0000 0.0000 (A1G)|(A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|Virtual|(A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|Beta|Orbitals: 0 2-A1G -0.5011731 0.75 0. 0.75 1.437E-9 0.,0.,0.,0.,0.,0. OH [O(H1)] 0. 0. 0. 0.0 AuxInfo=1/0/N:1/rA:1nH0/rB:/rC:-.8814,.0998,0;