Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 25-May-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 2 2 7 9 28 (5D, 7F) def2SVP 1 1 1 1 D*H[C*(O.O)] D*H[C*(O.O)] D*H[C*(O.O)] D*H[C*(O.O)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 31.9988 0 3 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1709,.9418,.0707;-2.3325,.9418,.0707; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=O2_T.log chk=O2_T.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP 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=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 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=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 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 2 16 16 15.9949146 15.9949146 0 0 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 1 2 1.1616 estimate|D2E/DX2 0.10000e-02 0.10000e-05 F 8 1 3 3 1 8 3 3 AG B1G B2G B3G AU B1U B2U B3U 7 1 3 3 1 7 3 3 AG B1G B2G B3G AU B1U B2U B3U 50 30 29.1557691967 1 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 326 LenC2= 79 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 28 RedAO= T EigKep= 1.25D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.96935 R1 2.24954 -0.00001 -0.00001 0.00000 -0.00001 2.24952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000013 0.000007 0.000010 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.125723e-11 Optimization completed. -- Stationary point found. 1 Grimme-D2 -0.0000007811 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1709,.9418,.0707;-2.3325,.9418,.0707; O2(3) D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5808;0,0,-.5808; 0.0000000 46.8330090 46.8330090 -19.40559 -19.40535 -1.43899 -0.90407 -0.67447 -0.67447 -0.64724 -0.38077 -0.38077 0.36596 0.80634 0.90203 0.90203 0.92362 0.96878 1.02214 1.02214 1.26708 2.15975 2.15975 2.39754 2.39754 2.74251 2.74251 2.96919 3.44966 3.44966 3.90814 -19.37832 -19.37831 -1.38059 -0.81200 -0.60179 -0.56600 -0.56600 -0.01347 -0.01347 0.41521 0.83128 0.94909 0.95597 0.95597 0.98110 1.07776 1.07776 1.29403 2.20822 2.20822 2.47641 2.47642 2.83543 2.83543 3.01707 3.50502 3.50502 3.94673 3-SGG. 0.0000 -0.0000 0.0000 0.0000 -9.6786 -9.6786 -10.5901 0.0000 0.0000 0.0000 0.3038 0.3038 -0.6076 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 -6.2161 -6.2161 -26.4534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2.0720 -5.6200 -5.6200 0.0000 0.0000 -0.0000 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1589,.9418,.0707;-2.3445,.9418,.0707; O2(3) D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5928;0,0,-.5928; 0.0000000 44.9565297 44.9565297 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1565,.9418,.0707;-2.3469,.9418,.0707; O2(3) D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5952;0,0,-.5952; 0.0000000 44.5939895 44.5939895 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1565,.9418,.0707;-2.3469,.9418,.0707; O2(3) D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5952;0,0,-.5952; 0.0000000 44.5939895 44.5939895 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= 30 30 30 30 30 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 326 LenC2= 79 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 28 RedAO= T EigKep= 1.40D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 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= 30 30 30 30 30 MxSgAt= 2 MxSgA2= 2. 1 = 2.55D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG) (SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|Beta|Orbitals: (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|Virtual|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU) 2.0068 1 2 O O 17 17 0.40926 0.40926 -124.04473 -124.04473 -44.26224 -44.26224 -41.37687 -41.37687 1 2 1.183071 1.183071 1.183071 1.183071 -2.366141 -2.366141 1 2 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.0 0.0 1.0 -0.011 0.9999 -0.0 0.9999 0.011 0.0 -2.3661 1.1831 1.1831 171.212 -85.606 -85.606 61.093 -30.546 -30.546 57.11 -28.555 -28.555 1 O 17 0.00000000e+00 -4.55771756e-34 0.00000000e+00 1 2 8 8 0.057592203 -0.000000000 -0.000000000 -0.057592203 0.000000000 0.000000000 0.057592203 0.033250874 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 2.0070 open 1 1 1 -150.155641299952 -150.155660719324 -0.000019419372 -150.155661570090 -0.000000850766 -150.155661720258 -0.000000150169 -150.155661721298 -0.000000001040 -150.155661721329 -0.000000000031 -150.155661721330 -0.000000000000 -150.155661721 7 2.0071 1.495214681086e+02 -4.119525493196e+02 8.382513440253e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145699110 LenY= 3145697769 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. 2.0071 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 1 2 O O 17 17 0.41325 0.41325 -125.25594 -125.25594 -44.69444 -44.69444 -41.78089 -41.78089 1 2 1.183554 1.183554 1.183554 1.183554 -2.367109 -2.367109 1 2 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.0 0.0 1.0 0.0177 0.9998 -0.0 0.9998 -0.0177 0.0 -2.3671 1.1836 1.1836 171.282 -85.641 -85.641 61.118 -30.559 -30.559 57.134 -28.567 -28.567 1 O 17 PT117.300S 2026-05-25T09:49:32.000 -19.40923 -19.40894 -1.41521 -0.91324 -0.66411 -0.66411 -0.64297 -0.39128 -0.39128 0.32305 0.80814 0.90305 0.90305 0.91546 0.98393 1.02096 1.02096 1.25920 2.15998 2.15998 2.41482 2.41482 2.72632 2.72632 2.89323 3.39790 3.39790 3.89700 -19.38195 -19.38189 -1.35556 -0.82093 -0.59833 -0.55469 -0.55469 -0.02457 -0.02457 0.37272 0.83399 0.94014 0.95834 0.95834 0.99593 1.07612 1.07612 1.28555 2.20769 2.20769 2.49439 2.49439 2.81891 2.81891 2.94127 3.45286 3.45286 3.93610 3-SGG. 3-SGG. 7.88860905e-31 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -9.7291 -9.7291 -10.5491 0.0000 0.0000 -0.0000 0.2733 0.2733 -0.5466 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 -6.2720 -6.2720 -27.3591 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -2.0907 -5.7880 -5.7880 -0.0000 0.0000 0.0000 (SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|Beta|Orbitals: (SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|Beta|Orbitals: (SGU)|(SGG)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG) (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|Virtual|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU) (SGU)|(SGG)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG) (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|Virtual|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU) 0 3-SGG -150.1556617 2.007073 0. 2.000027 1.935E-9 7.681E-6 -0.4064192,0.2032096,0.2032096,0.,0.,0. D*H [C*(O1.O1)] 0. 0. 0. -0.000013303 -0.000000000 -0.000000000 0.000013303 0.000000000 0.000000000 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1565,.9418,.0707;-2.3469,.9418,.0707; Gaussian 16 GINC-BERON01 GRUFOR coments ES64L-G16RevC.02 1 D*H[C*(O.O)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1565,.9418,.0707;-2.3469,.9418,.0707; coments Redundant internal coordinates found in file. (old form). 1 2 16 16 15.9949146 15.9949146 0 0 5.6000000 5.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "O2_T.chk" Berny optimization. R1 1 2 1.1904 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. 0.95254 R1 2.24954 -0.00001 0.00000 -0.00001 -0.00001 2.24952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000013 0.000007 0.000010 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.291272e-11 Optimization completed. -- Stationary point found. 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 8 1 3 3 1 8 3 3 AG B1G B2G B3G AU B1U B2U B3U 7 1 3 3 1 7 3 3 AG B1G B2G B3G AU B1U B2U B3U 28 50 30 9 7 28.4502859918 2 2 1 4.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0000009047 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 O2(3) D*H 8 D2H 8 C2 2 0 0 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:0,0,.5952;0,0,-.5952; 0.0000000 44.5939895 44.5939895 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 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 326 LenC2= 79 LenP2D= 305. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 28 RedAO= T EigKep= 1.40D-02 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 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= 30 30 30 30 30 MxSgAt= 2 MxSgA2= 2. 1 Alpha Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) Beta Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) open 1 1 1 -150.155661721330 -150.155661721 1 2.0071 1.495214681226e+02 -4.119525492170e+02 8.382513428591e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145699110 LenY= 3145697769 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. 2.0071 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 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. 569 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=20825529. 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.30D-15 1.67D-08 XBig12= 1.21D+01 2.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.30D-15 1.67D-08 XBig12= 4.44D+00 7.75D-01. 6 vectors produced by pass 2 Test12= 5.30D-15 1.67D-08 XBig12= 3.37D-01 3.03D-01. 6 vectors produced by pass 3 Test12= 5.30D-15 1.67D-08 XBig12= 9.26D-03 3.03D-02. 6 vectors produced by pass 4 Test12= 5.30D-15 1.67D-08 XBig12= 1.28D-04 6.28D-03. 6 vectors produced by pass 5 Test12= 5.30D-15 1.67D-08 XBig12= 2.50D-06 1.19D-03. 6 vectors produced by pass 6 Test12= 5.30D-15 1.67D-08 XBig12= 1.49D-08 3.49D-05. 6 vectors produced by pass 7 Test12= 5.30D-15 1.67D-08 XBig12= 1.08D-10 3.56D-06. 1 vectors produced by pass 8 Test12= 5.30D-15 1.67D-08 XBig12= 6.13D-13 2.83D-07. 1 vectors produced by pass 9 Test12= 5.30D-15 1.67D-08 XBig12= 3.95D-15 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 50 with 6 vectors. FullF1: Do perturbations 1 to 6. Isotropic polarizability for W= 0.000000 7.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 3.816 -0.000 3.816 0.000 -0.000 13.962 3.712 -0.000 3.712 -0.000 -0.000 16.151 1 2 O O 17 17 0.41325 0.41325 -125.25595 -125.25595 -44.69444 -44.69444 -41.78089 -41.78089 1 2 1.183554 1.183554 1.183554 1.183554 -2.367109 -2.367109 1 2 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.0 0.0 1.0 -0.037 0.9993 -0.0 0.9993 0.037 0.0 -2.3671 1.1836 1.1836 171.282 -85.641 -85.641 61.118 -30.559 -30.559 57.134 -28.567 -28.567 1 O 17 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT79.800S 2026-05-25T09:49:38.000 -19.40923 -19.40894 -1.41521 -0.91324 -0.66411 -0.66411 -0.64297 -0.39128 -0.39128 0.32305 0.80814 0.90305 0.90305 0.91546 0.98393 1.02096 1.02096 1.25920 2.15998 2.15998 2.41482 2.41482 2.72632 2.72632 2.89323 3.39790 3.39790 3.89700 -19.38195 -19.38189 -1.35556 -0.82093 -0.59833 -0.55469 -0.55469 -0.02457 -0.02457 0.37272 0.83399 0.94014 0.95834 0.95834 0.99593 1.07612 1.07612 1.28555 2.20769 2.20769 2.49439 2.49439 2.81891 2.81891 2.94127 3.45286 3.45286 3.93610 3-SGG. 1.97215226e-31 -9.80050882e-34 3.82122216e-16 3.81612783e+00 -1.01799262e-17 3.81612783e+00 2.90846065e-16 -6.91147518e-13 1.39617124e+01 0.0018 0.0022 0.0022 10.6662 10.6662 1774.0680 1 SGG 1774.0680 15.9949 29.6601 0.0000 -0.00 -0.00 0.71 0.00 0.00 -0.71 8 8 298.150 1.00000 1 2 8 8 15.99491 15.99491 31.98983 -0.00000 40.47050 40.47050 -0.0 0.80401 -0.59461 -0.0 0.59461 0.80401 1.0 0.0 -0.0 2 2.14017 10611.3 2552.49 0.004042 0.006404 0.007348 -0.015899 -150.151620 -150.149258 -150.148314 -150.171561 4.018 4.996 48.927 0.000 0.000 2.183 0.889 2.981 36.321 0.592 1.987 10.420 2.537 0.028 0.004 0.205644e+08 7.313115 16.839071 0.148639e+10 9.172132 21.119614 0.138378e-01 -1.858933 -4.280352 0.100019e+01 0.000083 0.000191 0.300000e+01 0.477121 1.098612 0.711167e+07 6.851972 15.777248 0.696555e+02 1.842956 4.243562 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 0.0000 0.0000 -9.7291 -9.7291 -10.5491 0.0000 0.0000 0.0000 0.2733 0.2733 -0.5466 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 -6.2720 -6.2720 -27.3591 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2.0907 -5.7880 -5.7880 0.0000 0.0000 -0.0000 (SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|Beta|Orbitals: (SGU)|(SGG)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG) (SGU)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|Virtual|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU) 0 3-SGG -150.1556617 2.007073 0. 2.000027 3.052E-10 7.681E-6 0.0040416 0.0064036 -150.1492581 -150.1483139 -150.1715609 -0.4064192,0.2032096,0.2032096,0.,0.,0. D*H [C*(O1.O1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 13.9617124|0.|3.8161278|0.|0.|3.8161278 -0.000013304 -0.000000000 0.000000000 0.000013304 0.000000000 -0.000000000 31.9988 AuxInfo=1/0/N:1;2/rA:2nO0O0/rB:;/rC:-1.1565,.9418,.0707;-2.3469,.9418,.0707;