Gaussian 09 6-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 0 OH[O(Xe)] RB3LYP GenECP SP #p B3LYP/genecp scf=(maxcyc=1000,conver=8) 5D 7F scf=nosym 0 131.293 AuxInfo=1/0/N:1/rA:1Xe/rB:/rC:; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18156.inp" -scrdir="/scratch/" nproc=4 mem=3400mb #p B3LYP/genecp scf=(maxcyc=1000,conver=8) 5D 7F scf=nosym 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=7,8=11,11=2,16=1,17=8,25=1,30=1,74=-5/1,2,3 4/9=2/1 5/5=2,6=8,7=1000,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Bitartekari zentralaren dobletea base handiagoa erabiliz: 0 1 1 132 131.9042000 0 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 78 NPrTT= 142 LenC2= 79 LenP2D= 142. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 38 RedAO= T EigKep= 3.45D-02 NBF= 10 3 3 3 1 6 6 6 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 3 3 3 1 6 6 6 (5D, 7F) 1 sdd 1 54 8 H and up 2 1.0000000 0.00000000 0.00000000 S - H 2 2 3.9402630 2.2772640 122.76382934 8.30885115 0.00000000 0.00000000 P - H 2 2 3.0283730 1.3943190 68.82300437 3.64674223 0.00000000 0.00000000 D - H 2 2 2.1226050 0.7986690 23.65207854 3.25844113 0.00000000 0.00000000 F - H 2 2 6.1643600 1.5423740 -47.70319876 -6.54113991 0.00000000 0.00000000 G - H 2 1.8478920 -7.10585060 0.00000000 0.10000e-02 0.10000e-05 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 1 1 1 1.00e+00 60 F Xe OH 48 D2H 8 C1 1 0 131.293 AuxInfo=1/0/N:1/rA:1Xe/rB:/rC:; Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 54. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 44 44 44 44 44 MxSgAt= 1 MxSgA2= 1. 1 = 4.70D-02 ExpMax= 7.86D+00 ExpMxC= 7.86D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 (A1G)|(T1U)|(T1U)|(T1U)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|(?A)|(?A)|(?A)|(?A)|(?A)|(T1U)|(T1U)|(T1U)|(?B)|(?B)|(?B)|(?B)|(?B)|(A1G)|(?C)|(?C)|(?C)|(?C)|(A2U)|(?C)|(?C)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U)|(A1G) Closed 1 1 1 -15.5259555692330 -15.5364432265895 -0.010487657356 -15.5392759414963 -0.002832714907 -15.5392820554300 -0.000006113934 -15.5392820586522 -0.000000003222 -15.5392820586524 0.000000000000 -15.5392820587 6 4.555459879683e+00 -3.038840587172e+01 1.029366393338e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=3238493. IVT= 1013478 IEndB= 1013478 NGot= 445644800 MDV= 444589581 LenX= 444589581 LenY= 444587204 Requested convergence on RMS density matrix=1.00D-08 within1000 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. PT7.800S Thu Apr 6 12:28:54 2017 -0.79378 -0.34172 -0.34172 -0.34172 0.04949 0.06565 0.06565 0.06565 0.14316 0.14316 0.14316 0.14316 0.14316 0.41071 0.41071 0.41071 0.57449 0.57449 0.57449 0.57449 0.57449 0.70032 1.00952 1.00952 1.00952 1.00952 1.00952 1.00952 1.00952 1.86430 1.86430 1.86430 1.86430 1.86430 8.69609 8.69609 8.69609 25.88068 1-A1G. Mulliken charges: 1 1 Xe 0.000000 0.00000 1-A1G. 0.0000 0.0000 0.0000 0.0000 -20.4002 -20.4002 -20.4002 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 -33.0074 -33.0074 -33.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -11.0025 -11.0025 -11.0025 0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|Virtual|(A1G)|(T1U)|(T1U)|(T1U)|(?A)|(?A)|(?A)|(?A)|(?A)|(T1U)|(T1U)|(T1U)|(?B)|(?B)|(?B)|(?B)|(?B)|(A1G)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?C)|(?D)|(?D)|(?D)|(?D)|(?D)|(T1U)|(T1U)|(T1U)|(A1G) GINC-KIMIK2047 MBESORA 2017-04-06T00:00:00.000+02:00 0 Bitartekari zentralaren dobletea base handiagoa erabiliz: 0 1 Version=EM64L-G09RevD.01 State=1-A1G HF=-15.5392821 RMSD=1.818e-09 Dipole=0.,0.,0. Quadrupole=0.,0.,0.,0.,0.,0. PG=OH [O(Xe1)] @