Entering Gaussian System, Link 0=g09 Input=BeH.inp Output=BeH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-115746.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115747. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 2.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Be H 1 RBEH Variables: RBEH 1.34381 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 9 1 AtmWgt= 9.0121825 1.0078250 NucSpn= 3 1 AtZEff= 0.0000000 0.0000000 NQMom= 5.2880000 0.0000000 NMagM= -1.1779000 2.7928460 AtZNuc= 4.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.343807 --------------------------------------------------------------------- Stoichiometry BeH(2) Framework group C*V[C*(HBe)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.268761 2 1 0 0.000000 0.000000 -1.075046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 Leave Link 202 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 43 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 0.6863000000D+04 0.2378487177D-03 0.1030000000D+04 0.1840300287D-02 0.2347000000D+03 0.9525866910D-02 0.6656000000D+02 0.3825311494D-01 0.2169000000D+02 0.1208886148D+00 0.7734000000D+01 0.2842867166D+00 0.2916000000D+01 0.4302852592D+00 0.1130000000D+01 0.2672517088D+00 Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 0.2347000000D+03 -0.2265484465D-04 0.6656000000D+02 -0.1659512842D-03 0.2169000000D+02 -0.2303610689D-02 0.7734000000D+01 -0.1232783480D-01 0.2916000000D+01 -0.6755400228D-01 0.1130000000D+01 -0.1611681351D+00 0.1101000000D+00 0.1063004003D+01 Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 0.2577000000D+00 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 0.4409000000D-01 0.1000000000D+01 Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813 0.1699831000D-01 0.1000000000D+01 Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.507885565813 0.7436000000D+01 0.3654877802D-01 0.1577000000D+01 0.2139751205D+00 0.4352000000D+00 0.8448841030D+00 Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.507885565813 0.1438000000D+00 0.1000000000D+01 Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.507885565813 0.4994000000D-01 0.1000000000D+01 Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.507885565813 0.1209716000D-01 0.1000000000D+01 Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.507885565813 0.3480000000D+00 0.1000000000D+01 Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.507885565813 0.1803000000D+00 0.1000000000D+01 Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.507885565813 0.3932259000D-01 0.1000000000D+01 Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.507885565813 0.3250000000D+00 0.1000000000D+01 Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.507885565813 0.1005965000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.031542263251 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.031542263251 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.031542263251 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.031542263251 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.031542263251 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.031542263251 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.031542263251 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.031542263251 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.031542263251 0.2470000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. 69 basis functions, 101 primitive gaussians, 80 cartesian basis functions 3 alpha electrons 2 beta electrons nuclear repulsion energy 1.5751579762 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.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. NBasis= 69 RedAO= T EigKep= 2.02D-03 NBF= 30 7 16 16 NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 Leave Link 302 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -15.1154884714453 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4928204. IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 LenX= 13420219505 LenY= 13420212664 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. 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -15.1334877330960 DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -15.1334877330960 IErMin= 1 ErrMin= 2.11D-02 ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 2.54D-02 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.143 Goal= None Shift= 0.000 GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.37D-03 MaxDP=1.40D-01 OVMax= 1.52D-01 Cycle 2 Pass 1 IDiag 1: E= -15.1413381042676 Delta-E= -0.007850371172 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -15.1413381042676 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 2.54D-02 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.866D+00 0.187D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.776D+00 0.178D+01 Gap= 0.088 Goal= None Shift= 0.000 RMSDP=4.60D-03 MaxDP=1.39D-01 DE=-7.85D-03 OVMax= 1.95D-01 Cycle 3 Pass 1 IDiag 1: E= -15.1449100226870 Delta-E= -0.003571918419 Rises=F Damp=F DIIS: error= 9.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -15.1449100226870 IErMin= 3 ErrMin= 9.07D-03 ErrMax= 9.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 6.48D-03 IDIUse=3 WtCom= 9.09D-01 WtEn= 9.07D-02 Coeff-Com: -0.562D+00 0.107D+01 0.494D+00 Coeff-En: 0.000D+00 0.221D+00 0.779D+00 Coeff: -0.511D+00 0.992D+00 0.520D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=4.48D-03 MaxDP=1.39D-01 DE=-3.57D-03 OVMax= 1.39D-01 Cycle 4 Pass 1 IDiag 1: E= -15.1515317500349 Delta-E= -0.006621727348 Rises=F Damp=F DIIS: error= 4.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -15.1515317500349 IErMin= 4 ErrMin= 4.42D-03 ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 1.78D-03 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 Coeff-Com: -0.393D+00 0.735D+00 0.208D+00 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.375D+00 0.702D+00 0.199D+00 0.474D+00 Gap= 0.097 Goal= None Shift= 0.000 RMSDP=9.93D-04 MaxDP=2.55D-02 DE=-6.62D-03 OVMax= 2.01D-02 Cycle 5 Pass 1 IDiag 1: E= -15.1518667520168 Delta-E= -0.000335001982 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -15.1518667520168 IErMin= 5 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 2.56D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: -0.199D+00 0.375D+00-0.376D-01-0.288D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.192D+00 0.363D+00-0.363D-01-0.279D+00 0.114D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=3.09D-02 DE=-3.35D-04 OVMax= 2.73D-02 Cycle 6 Pass 1 IDiag 1: E= -15.1522624107611 Delta-E= -0.000395658744 Rises=F Damp=F DIIS: error= 1.54D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -15.1522624107611 IErMin= 6 ErrMin= 1.54D-03 ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 1.43D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 Coeff-Com: 0.231D-01-0.399D-01-0.994D-01-0.717D+00 0.598D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.227D-01-0.393D-01-0.979D-01-0.706D+00 0.589D+00 0.123D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.63D-04 MaxDP=1.17D-02 DE=-3.96D-04 OVMax= 2.83D-02 Cycle 7 Pass 1 IDiag 1: E= -15.1523745719535 Delta-E= -0.000112161192 Rises=F Damp=F DIIS: error= 3.80D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -15.1523745719535 IErMin= 7 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 3.70D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: 0.704D-02-0.139D-01 0.266D-01-0.157D+00-0.101D+00 0.558D+00 Coeff-Com: 0.680D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.702D-02-0.138D-01 0.265D-01-0.156D+00-0.101D+00 0.556D+00 Coeff: 0.681D+00 Gap= 0.096 Goal= None Shift= 0.000 RMSDP=2.14D-04 MaxDP=5.39D-03 DE=-1.12D-04 OVMax= 8.49D-03 Cycle 8 Pass 1 IDiag 1: E= -15.1523899004440 Delta-E= -0.000015328491 Rises=F Damp=F DIIS: error= 5.06D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -15.1523899004440 IErMin= 8 ErrMin= 5.06D-05 ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 3.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01 Coeff-Com: 0.116D+00 0.878D+00 Coeff: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01 Coeff: 0.116D+00 0.878D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=6.49D-04 DE=-1.53D-05 OVMax= 8.32D-04 Cycle 9 Pass 1 IDiag 1: E= -15.1523901067209 Delta-E= -0.000000206277 Rises=F Damp=F DIIS: error= 9.26D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -15.1523901067209 IErMin= 9 ErrMin= 9.26D-06 ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 6.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01 Coeff-Com: 0.486D-02 0.161D+00 0.838D+00 Coeff: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01 Coeff: 0.486D-02 0.161D+00 0.838D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=1.34D-04 DE=-2.06D-07 OVMax= 1.10D-04 Cycle 10 Pass 1 IDiag 1: E= -15.1523901080374 Delta-E= -0.000000001316 Rises=F Damp=F DIIS: error= 5.62D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -15.1523901080374 IErMin=10 ErrMin= 5.62D-06 ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 1.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02 Coeff-Com: -0.292D-02 0.130D-01 0.178D+00 0.812D+00 Coeff: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02 Coeff: -0.292D-02 0.130D-01 0.178D+00 0.812D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=1.31D-04 DE=-1.32D-09 OVMax= 8.90D-05 Cycle 11 Pass 1 IDiag 1: E= -15.1523901104788 Delta-E= -0.000000002441 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -15.1523901104788 IErMin=11 ErrMin= 1.05D-06 ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 6.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03 Coeff-Com: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00 Coeff: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03 Coeff: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=1.55D-05 DE=-2.44D-09 OVMax= 2.76D-05 Cycle 12 Pass 1 IDiag 1: E= -15.1523901105025 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 7.68D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -15.1523901105025 IErMin=12 ErrMin= 7.68D-07 ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03 Coeff-Com: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01 Coeff: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03 Coeff: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=9.34D-06 DE=-2.37D-11 OVMax= 1.46D-05 Cycle 13 Pass 1 IDiag 1: E= -15.1523901105498 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 2.21D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -15.1523901105498 IErMin=13 ErrMin= 2.21D-08 ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04 Coeff-Com: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01 Coeff-Com: 0.105D+01 Coeff: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04 Coeff: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01 Coeff: 0.105D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=7.11D-07 DE=-4.73D-11 OVMax= 6.64D-07 Cycle 14 Pass 1 IDiag 1: E= -15.1523901105499 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.46D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -15.1523901105499 IErMin=14 ErrMin= 7.46D-09 ErrMax= 7.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 2.46D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04 Coeff-Com: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01 Coeff-Com: 0.466D-01 0.101D+01 Coeff: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04 Coeff: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01 Coeff: 0.466D-01 0.101D+01 Gap= 0.095 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=1.69D-07 DE=-9.24D-14 OVMax= 2.03D-07 SCF Done: E(ROHF) = -15.1523901105 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0005 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.514520218643D+01 PE=-3.792896607151D+01 EE= 6.056215798306D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 16.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 4.74D-04 Largest core mixing into a valence orbital is 7.38D-05 Largest valence mixing into a core orbital is 5.00D-04 Largest core mixing into a valence orbital is 6.40D-05 Range of M.O.s used for correlation: 2 69 NBasis= 69 NAE= 3 NBE= 2 NFC= 1 NFV= 0 NROrb= 68 NOA= 2 NOB= 1 NVA= 66 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.15257053D+02 **** Warning!!: The largest beta MO coefficient is 0.15248263D+02 Singles contribution to E2= -0.1447038754D-03 Leave Link 801 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 7.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 2 LenV= 13421458024 LASXX= 79921 LTotXX= 79921 LenRXX= 79921 LTotAB= 85185 MaxLAS= 440640 LenRXY= 440640 NonZer= 465936 LenScr= 1310720 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1831281 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 2. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 2 MOrb= 1 LenV= 13421458024 LASXX= 40321 LTotXX= 40321 LenRXX= 220320 LTotAB= 40185 MaxLAS= 220320 LenRXY= 40185 NonZer= 232968 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 981401 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 1. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9351544388D-03 E2= -0.1540771519D-02 alpha-beta T2 = 0.1431315891D-01 E2= -0.3189671838D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1007679785D+01 E2 = -0.3358219377D-01 EUMP2 = -0.15185972304321D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.15152390111D+02 E(PMP2)= -0.15185972304D+02 Leave Link 804 at Thu Apr 4 19:48:49 2019, MaxMem= 13421772800 cpu: 10.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. 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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. MP4(R+Q)= 0.73710879D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 4.1860306D-03 conv= 1.00D-05. RLE energy= -0.0330791680 E3= -0.68576935D-02 EROMP3= -0.15192829998D+02 E4(SDQ)= -0.18858095D-02 ROMP4(SDQ)= -0.15194715807D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.33071344E-01 E(Corr)= -15.185461454 NORM(A)= 0.10073912D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.8734961D-02 conv= 1.00D-05. RLE energy= -0.0335416282 DE(Corr)= -0.39819173E-01 E(CORR)= -15.192209283 Delta=-6.75D-03 NORM(A)= 0.10076548D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.6351302D-02 conv= 1.00D-05. RLE energy= -0.0358436387 DE(Corr)= -0.39965425E-01 E(CORR)= -15.192355536 Delta=-1.46D-04 NORM(A)= 0.10091772D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 4.3825356D-02 conv= 1.00D-05. RLE energy= -0.0486286585 DE(Corr)= -0.40750614E-01 E(CORR)= -15.193140725 Delta=-7.85D-04 NORM(A)= 0.10235587D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.9766485D-02 conv= 1.00D-05. RLE energy= -0.0459887019 DE(Corr)= -0.45226341E-01 E(CORR)= -15.197616452 Delta=-4.48D-03 NORM(A)= 0.10201765D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.4267735D-02 conv= 1.00D-05. RLE energy= -0.0434781338 DE(Corr)= -0.44346768E-01 E(CORR)= -15.196736879 Delta= 8.80D-04 NORM(A)= 0.10170267D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 3.3116341D-04 conv= 1.00D-05. RLE energy= -0.0435152448 DE(Corr)= -0.43491524E-01 E(CORR)= -15.195881635 Delta= 8.55D-04 NORM(A)= 0.10171040D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.5068670D-04 conv= 1.00D-05. RLE energy= -0.0435010691 DE(Corr)= -0.43507568E-01 E(CORR)= -15.195897678 Delta=-1.60D-05 NORM(A)= 0.10170786D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 4.4995655D-05 conv= 1.00D-05. RLE energy= -0.0435025392 DE(Corr)= -0.43502033E-01 E(CORR)= -15.195892143 Delta= 5.53D-06 NORM(A)= 0.10170805D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.7129535D-05 conv= 1.00D-05. RLE energy= -0.0435023519 DE(Corr)= -0.43502448E-01 E(CORR)= -15.195892558 Delta=-4.15D-07 NORM(A)= 0.10170798D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 6.5066682D-06 conv= 1.00D-05. RLE energy= -0.0435023753 DE(Corr)= -0.43502332E-01 E(CORR)= -15.195892442 Delta= 1.16D-07 NORM(A)= 0.10170801D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.5563519D-06 conv= 1.00D-05. RLE energy= -0.0435023792 DE(Corr)= -0.43502373E-01 E(CORR)= -15.195892483 Delta=-4.09D-08 NORM(A)= 0.10170801D+01 CI/CC converged in 12 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 1.56D-06 Conv= 1.00D-05 Largest amplitude= 2.77D-02 Time for triples= 379.92 seconds. T4(CCSD)= -0.55324262D-03 T5(CCSD)= -0.22209031D-05 CCSD(T)= -0.15196447947D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 486.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -4.71566 -0.48349 -0.31021 Alpha virt. eigenvalues -- 0.01887 0.01887 0.02556 0.03488 0.06434 Alpha virt. eigenvalues -- 0.06434 0.09274 0.11475 0.11594 0.11594 Alpha virt. eigenvalues -- 0.12352 0.12352 0.21274 0.24911 0.25755 Alpha virt. eigenvalues -- 0.25755 0.30538 0.34033 0.34033 0.41371 Alpha virt. eigenvalues -- 0.41371 0.41375 0.41375 0.42034 0.42034 Alpha virt. eigenvalues -- 0.42517 0.52237 0.52237 0.58675 0.67724 Alpha virt. eigenvalues -- 0.67724 0.69620 0.89984 0.93513 0.95045 Alpha virt. eigenvalues -- 0.95045 1.05877 1.05877 1.11210 1.11210 Alpha virt. eigenvalues -- 1.24316 1.42266 1.42266 1.42742 1.42742 Alpha virt. eigenvalues -- 1.45107 1.45107 1.46586 1.51780 1.51780 Alpha virt. eigenvalues -- 1.51840 1.51840 1.69655 1.93963 1.93963 Alpha virt. eigenvalues -- 2.18131 3.22315 4.04516 4.04516 4.27287 Alpha virt. eigenvalues -- 4.27287 4.47972 4.52031 4.52031 4.71103 Alpha virt. eigenvalues -- 6.26213 Molecular Orbital Coefficients: 1 2 3 4 5 O O O V V Eigenvalues -- -4.71566 -0.48349 -0.31021 0.01887 0.01887 1 1 Be 1S 0.99112 -0.12207 -0.12627 0.00000 0.00000 2 2S -0.00826 0.33687 0.39610 0.00000 0.00000 3 3S 0.01821 0.13954 0.16278 0.00000 0.00000 4 4S 0.00596 0.00714 0.20797 0.00000 0.00000 5 5S 0.00020 -0.00596 -0.02238 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.05419 7 6PY 0.00000 0.00000 0.00000 0.05419 0.00000 8 6PZ 0.00266 -0.13767 0.19993 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.11432 10 7PY 0.00000 0.00000 0.00000 0.11432 0.00000 11 7PZ -0.00189 -0.19405 0.37969 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00949 13 8PY 0.00000 0.00000 0.00000 0.00949 0.00000 14 8PZ -0.00145 -0.00684 0.19118 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.93703 16 9PY 0.00000 0.00000 0.00000 0.93703 0.00000 17 9PZ -0.00042 0.00210 0.00549 0.00000 0.00000 18 10D 0 -0.00103 0.03229 0.00398 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00467 20 10D-1 0.00000 0.00000 0.00000 -0.00467 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00212 0.02477 0.00180 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01909 25 11D-1 0.00000 0.00000 0.00000 0.01909 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00054 -0.00395 0.00045 0.00000 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.03470 30 12D-1 0.00000 0.00000 0.00000 0.03470 0.00000 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 -0.00019 -0.01102 0.00335 0.00000 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00143 35 13F-1 0.00000 0.00000 0.00000 0.00143 0.00000 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 40 14F 0 -0.00045 0.00568 0.00330 0.00000 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0.00137 0.00033 57 7PX 0.00000 0.00000 0.00000 0.00000 58 7PY 0.00000 0.00000 0.00000 0.00000 59 7PZ -0.00486 0.00326 -0.00812 0.01138 60 8D 0 0.00025 0.00012 0.00012 0.00000 61 8D+1 0.00000 0.00000 0.00000 0.00000 62 8D-1 0.00000 0.00000 0.00000 0.00000 63 8D+2 0.00000 0.00000 0.00000 0.00000 64 8D-2 0.00000 0.00000 0.00000 0.00000 65 9D 0 0.00031 0.00000 0.00031 -0.00031 66 9D+1 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Be 3.520469 0.451585 2 H 0.451585 0.576361 Atomic-Atomic Spin Densities. 1 2 1 Be 0.920783 0.032579 2 H 0.032579 0.014059 Mulliken charges and spin densities: 1 2 1 Be 0.027946 0.953362 2 H -0.027946 0.046638 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Be 0.000000 1.000000 Electronic spatial extent (au): = 23.3825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2863 Tot= 0.2863 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5680 YY= -6.5680 ZZ= -11.3753 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6024 YY= 1.6024 ZZ= -3.2049 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6581 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0415 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0415 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.2755 YYYY= -12.2755 ZZZZ= -43.9224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0918 XXZZ= -9.1226 YYZZ= -9.1226 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.575157976226D+00 E-N=-3.792896610424D+01 KE= 1.514520218643D+01 Symmetry A1 KE= 1.514520218643D+01 Symmetry A2 KE=-3.225231672392D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -4.715657 6.772804 2 O -0.483486 0.561952 3 O -0.310207 0.475692 4 V 0.018871 0.047662 5 V 0.018871 0.047662 6 V 0.025560 0.028660 7 V 0.034877 0.057795 8 V 0.064339 0.206444 9 V 0.064339 0.206444 10 V 0.092738 0.108669 11 V 0.114747 0.123100 12 V 0.115938 0.123100 13 V 0.115938 0.133436 14 V 0.123519 0.134579 15 V 0.123519 0.134579 16 V 0.212737 0.389984 17 V 0.249108 0.319579 18 V 0.257549 0.461074 19 V 0.257549 0.461074 20 V 0.305384 0.462782 21 V 0.340335 0.432236 22 V 0.340335 0.432236 23 V 0.413712 0.438715 24 V 0.413712 0.438715 25 V 0.413747 0.432584 26 V 0.413747 0.432584 27 V 0.420341 0.449060 28 V 0.420341 0.449060 29 V 0.425166 0.459226 30 V 0.522366 0.621939 31 V 0.522366 0.621939 32 V 0.586749 0.851310 33 V 0.677239 0.806528 34 V 0.677239 0.806528 35 V 0.696199 1.081623 36 V 0.899843 1.411129 37 V 0.935126 1.378470 38 V 0.950455 1.364522 39 V 0.950455 1.364522 40 V 1.058773 1.090181 41 V 1.058773 1.090181 42 V 1.112100 1.619360 43 V 1.112100 1.619360 44 V 1.243162 1.555786 45 V 1.422656 1.604357 46 V 1.422656 1.604357 47 V 1.427423 1.762573 48 V 1.427423 1.762573 49 V 1.451074 1.636301 50 V 1.451074 1.636301 51 V 1.465860 1.828856 52 V 1.517802 1.690967 53 V 1.517802 1.690967 54 V 1.518399 1.819105 55 V 1.518399 1.819105 56 V 1.696554 2.115965 57 V 1.939633 2.176611 58 V 1.939633 2.176611 59 V 2.181312 3.193387 60 V 3.223148 4.496261 61 V 4.045159 4.250294 62 V 4.045159 4.250294 63 V 4.272867 4.548867 64 V 4.272867 4.548867 65 V 4.479719 5.035009 66 V 4.520312 4.999930 67 V 4.520312 4.999930 68 V 4.711030 5.402429 69 V 6.262128 14.577102 Total kinetic energy from orbitals= 1.562089404427D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.27207 -170.97021 -61.00642 -57.02952 2 H(1) 0.01489 66.55594 23.74881 22.20067 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.058524 -0.058524 0.117048 2 Atom -0.011474 -0.011474 0.022948 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0585 4.390 1.566 1.464 1.0000 0.0000 0.0000 1 Be(9) Bbb -0.0585 4.390 1.566 1.464 0.0000 1.0000 0.0000 Bcc 0.1170 -8.780 -3.133 -2.929 0.0000 0.0000 1.0000 Baa -0.0115 -6.122 -2.184 -2.042 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0115 -6.122 -2.184 -2.042 0.0000 1.0000 0.0000 Bcc 0.0229 12.244 4.369 4.084 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 8.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Be1H1(2)\LOOS\04-Apr- 2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34 380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1523901\MP2=-15.185 9723\MP3=-15.19283\PUHF=-15.1523901\PMP2-0=-15.1859723\MP4SDQ=-15.1947 158\CCSD=-15.1958925\CCSD(T)=-15.1964479\RMSD=5.321e-09\PG=C*V [C*(H1B e1)]\\@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 9 minutes 10.3 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:49:10 2019.