Gaussian 16 GINC-AE35 BASTIAN Molecule Name ES64L-G16RevC.01 8-Nov-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 1 1 5 5 14 (5D, 7F) def2SVP 0 OH[O(F)] UwB97XD def2SVP Freq #p UwB97XD/Def2SVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=128,maxcyc=32,conver=8) freq 0 18.9984032 AuxInfo=1/0/N:1/rA:1nF0/rB:/rC:-3.4979,.2473,.5905; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-286560.inp" -scrdir="/scr/bastian/" chk=f_minus_g16.chk nproc=1 mem=400MW #p UwB97XD/Def2SVP scrf=(cpcm,solvent=acetonitrile) scf=(xqc,maxcon=12 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2101,71=2,72=2,74=-58,116=2,140=1/1,2,3 4//1 5/5=2,6=8,7=32,8=3,13=1,38=5,53=2,85=128,98=1/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 Molecule Name 1 19 18.9984032 1 -0.0000000 (Enter /usr/local/gaussian16c01/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 6 1 1 1 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 5 1 1 1 0 2 2 2 AG B1G B2G B3G AU B1U B2U B3U 25 15 0.0000000000 1 1.00e+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 48 Symmetry operations used in ECPInt. ECPInt: NShTT= 21 NPrTT= 91 LenC2= 22 LenP2D= 91. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 14 RedAO= T EigKep= 1.89D-01 NBF= 5 1 1 1 0 2 2 2 NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2 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 Grimme-D2 0.0000000000 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 F(1-) OH 48 D2H 8 C1 1 0 18.9984032 AuxInfo=1/0/N:1/rA:1nF0/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= 15 15 15 15 15 MxSgAt= 1 MxSgA2= 1. 1 = 3.32D-01 ExpMax= 2.89D+03 ExpMxC= 4.35D+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 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|Beta|Orbitals:|Occupied|(A1G)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG) open 1 1 1 -99.8034737459790 -99.8050879431421 -0.001614197163 -99.8053176473492 -0.000229704207 -99.8056686457013 -0.000350998352 -99.8056687621737 -0.000000116472 -99.8056687621752 -0.000000000002 -99.8056687622 6 0.0000 9.936381570223e+01 -2.441518110543e+02 4.498232658987e+01 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 419425121 LenY= 419424239 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. -0.0000 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=1708248. 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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. MDV= 419430400 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= 1.50D-15 1.67D-08 XBig12= 2.36D-01 2.52D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.50D-15 1.67D-08 XBig12= 5.19D-03 2.82D-02. 3 vectors produced by pass 2 Test12= 1.50D-15 1.67D-08 XBig12= 1.04D-05 2.07D-03. 3 vectors produced by pass 3 Test12= 1.50D-15 1.67D-08 XBig12= 2.53D-09 3.53D-05. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 12 with 3 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 1.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.212 -0.000 1.212 -0.000 -0.000 1.212 1.152 -0.000 1.152 -0.000 -0.000 1.152 1 F 19 -0.00000 -0.00000 -0.00000 -0.00000 1 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 (Enter /usr/local/gaussian16c01/g16/l716.exe) PT3.200S Wed Nov 8 21:14:33 2023 -24.48907 -0.91704 -0.21662 -0.21662 -0.21662 1.35311 1.43731 1.43731 1.43731 3.44897 3.44897 3.44897 3.44897 3.44897 -24.48907 -0.91704 -0.21662 -0.21662 -0.21662 1.35311 1.43731 1.43731 1.43731 3.44897 3.44897 3.44897 3.44897 3.44897 1-A1G. 1-A1G. 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.21151790e+00 -1.06031045e-18 1.21151790e+00 -3.07616494e-18 -4.28781110e-18 1.21151790e+00 0.0022 0.0022 0.0022 298.150 1.00000 1 9 18.99840 18.99840 0.0 0.000000 0.001416 0.002360 -0.014159 -99.805669 -99.804252 -99.803308 -99.819827 0.889 2.981 34.767 0.000 0.000 0.000 0.889 2.981 34.767 0.000 0.000 0.000 0.000 0.000 0.000 0.325484e+07 6.512530 14.995653 0.325484e+07 6.512530 14.995653 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.325484e+07 6.512530 14.995653 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -5.8202 -5.8202 -5.8202 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 -3.3377 -3.3377 -3.3377 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -1.1126 -1.1126 -1.1126 -0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|Beta|Orbitals:|Occupied|(A1G)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -99.8056688 0. 0. 0. 3.472E-11 1.623E-17 0.0014163 -99.8042525 -99.8033083 -99.8198274 0.,0.,0.,0.,0.,0. OH [O(F1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 1.2115179|0.|1.2115179|0.|0.|1.2115179 0.000000000 0.000000000 0.000000000 18.9984032 AuxInfo=1/0/N:1/rA:1nF0/rB:/rC:-3.4979,.2473,.5905;