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/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Tue Mar 26 10:58:33 2019, MaxMem= 0 cpu: 0.0 (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 Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.1 (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 Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 36 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 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 0.1438000000D+00 0.1000000000D+01 Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 0.4994000000D-01 0.1000000000D+01 Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 0.3480000000D+00 0.1000000000D+01 Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813 0.1803000000D+00 0.1000000000D+01 Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.507885565813 0.3250000000D+00 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 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 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.031542263251 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.031542263251 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.031542263251 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.031542263251 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.031542263251 0.1057000000D+01 0.1000000000D+01 There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 71 primitive gaussians, 50 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 Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.0 (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= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 Leave Link 302 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -15.1148525723822 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.1 (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=2478425. IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649 LenX= 33266649 LenY= 33263708 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= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -15.1336650621419 DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -15.1336650621419 IErMin= 1 ErrMin= 2.89D-02 ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02 IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.158 Goal= None Shift= 0.000 GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.89D-03 MaxDP=1.42D-01 OVMax= 1.43D-01 Cycle 2 Pass 1 IDiag 1: E= -15.1414110925562 Delta-E= -0.007746030414 Rises=F Damp=T DIIS: error= 1.34D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -15.1414110925562 IErMin= 2 ErrMin= 1.34D-02 ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-03 BMatP= 2.15D-02 IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 Coeff-Com: -0.861D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.746D+00 0.175D+01 Gap= 0.120 Goal= None Shift= 0.000 RMSDP=4.38D-03 MaxDP=9.99D-02 DE=-7.75D-03 OVMax= 1.10D-01 Cycle 3 Pass 1 IDiag 1: E= -15.1487763134945 Delta-E= -0.007365220938 Rises=F Damp=F DIIS: error= 9.78D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -15.1487763134945 IErMin= 3 ErrMin= 9.78D-03 ErrMax= 9.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 5.42D-03 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02 Coeff-Com: -0.511D+00 0.945D+00 0.565D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.461D+00 0.853D+00 0.608D+00 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=4.13D-03 MaxDP=1.18D-01 DE=-7.37D-03 OVMax= 6.73D-02 Cycle 4 Pass 1 IDiag 1: E= -15.1515346874113 Delta-E= -0.002758373917 Rises=F Damp=F DIIS: error= 4.71D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -15.1515346874113 IErMin= 4 ErrMin= 4.71D-03 ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 9.69D-04 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 Coeff-Com: -0.344D+00 0.637D+00 0.176D+00 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.327D+00 0.607D+00 0.168D+00 0.552D+00 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=4.34D-04 MaxDP=1.04D-02 DE=-2.76D-03 OVMax= 1.08D-02 Cycle 5 Pass 1 IDiag 1: E= -15.1517720321340 Delta-E= -0.000237344723 Rises=F Damp=F DIIS: error= 3.42D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -15.1517720321340 IErMin= 5 ErrMin= 3.42D-03 ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 Coeff-Com: 0.451D-01-0.767D-01-0.212D+00-0.201D+01 0.325D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.436D-01-0.741D-01-0.205D+00-0.194D+01 0.318D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=3.70D-02 DE=-2.37D-04 OVMax= 3.68D-02 Cycle 6 Pass 1 IDiag 1: E= -15.1520554505638 Delta-E= -0.000283418430 Rises=F Damp=F DIIS: error= 4.46D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -15.1520554505638 IErMin= 6 ErrMin= 4.46D-04 ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 8.92D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03 Coeff-Com: 0.469D-03-0.274D-02 0.492D-01-0.222D-01 0.212D-01 0.954D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.467D-03-0.272D-02 0.489D-01-0.221D-01 0.211D-01 0.954D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=2.82D-04 MaxDP=5.68D-03 DE=-2.83D-04 OVMax= 5.59D-03 Cycle 7 Pass 1 IDiag 1: E= -15.1520634094993 Delta-E= -0.000007958936 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -15.1520634094993 IErMin= 7 ErrMin= 1.87D-05 ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 Coeff-Com: 0.964D+00 Coeff: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01 Coeff: 0.964D+00 Gap= 0.127 Goal= None Shift= 0.000 RMSDP=1.82D-05 MaxDP=3.94D-04 DE=-7.96D-06 OVMax= 3.49D-04 Cycle 8 Pass 1 IDiag 1: E= -15.1520634313371 Delta-E= -0.000000021838 Rises=F Damp=F DIIS: error= 9.31D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -15.1520634313371 IErMin= 8 ErrMin= 9.31D-06 ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 6.64D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 Coeff-Com: -0.217D+00 0.122D+01 Coeff: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02 Coeff: -0.217D+00 0.122D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=9.32D-05 DE=-2.18D-08 OVMax= 1.03D-04 Cycle 9 Pass 1 IDiag 1: E= -15.1520634333353 Delta-E= -0.000000001998 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -15.1520634333353 IErMin= 9 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 6.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 Coeff-Com: -0.317D-01-0.186D+00 0.122D+01 Coeff: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02 Coeff: -0.317D-01-0.186D+00 0.122D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.18D-06 MaxDP=2.59D-05 DE=-2.00D-09 OVMax= 2.60D-05 Cycle 10 Pass 1 IDiag 1: E= -15.1520634335716 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -15.1520634335716 IErMin=10 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 6.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 Coeff-Com: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 Coeff: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03 Coeff: 0.923D-02 0.418D-01-0.245D+00 0.119D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=2.80D-06 DE=-2.36D-10 OVMax= 3.26D-06 Cycle 11 Pass 1 IDiag 1: E= -15.1520634335741 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.79D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -15.1520634335741 IErMin=11 ErrMin= 5.79D-08 ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 8.09D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 Coeff-Com: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 Coeff: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05 Coeff: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=3.86D-07 DE=-2.51D-12 OVMax= 4.49D-07 Cycle 12 Pass 1 IDiag 1: E= -15.1520634335742 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.51D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -15.1520634335742 IErMin=12 ErrMin= 4.51D-09 ErrMax= 4.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-16 BMatP= 2.31D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 Coeff-Com: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 Coeff: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05 Coeff: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01 Gap= 0.126 Goal= None Shift= 0.000 RMSDP=2.41D-09 MaxDP=4.72D-08 DE=-6.39D-14 OVMax= 4.81D-08 SCF Done: E(ROHF) = -15.1520634336 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Mar 26 10:58:37 2019, MaxMem= 33554432 cpu: 0.3 (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= 4.41D-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 7.25D-05 Largest valence mixing into a core orbital is 4.99D-04 Largest core mixing into a valence orbital is 6.28D-05 Range of M.O.s used for correlation: 2 44 NBasis= 44 NAE= 3 NBE= 2 NFC= 1 NFV= 0 NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42 Singles contribution to E2= -0.1435355602D-03 Leave Link 801 at Tue Mar 26 10:58:38 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 2 LenV= 33296402 LASXX= 19919 LTotXX= 19919 LenRXX= 19919 LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650 NonZer= 118680 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 850465 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 33296402 LASXX= 10110 LTotXX= 10110 LenRXX= 54825 LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059 NonZer= 59340 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 785780 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.8953146022D-03 E2= -0.1500133132D-02 alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1007525942D+01 E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02 Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=2435395. 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= 990 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)= 0.74252182D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05. RLE energy= -0.0325919194 E3= -0.69297060D-02 EROMP3= -0.15192070524D+02 E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951 NORM(A)= 0.10072494D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.9073212D-02 conv= 1.00D-05. RLE energy= -0.0330347838 DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03 NORM(A)= 0.10075005D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 5.6792407D-02 conv= 1.00D-05. RLE energy= -0.0354350221 DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04 NORM(A)= 0.10090769D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 4.3783833D-02 conv= 1.00D-05. RLE energy= -0.0452285263 DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04 NORM(A)= 0.10192494D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.2491750D-02 conv= 1.00D-05. RLE energy= -0.0455820605 DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03 NORM(A)= 0.10200313D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.4285132D-02 conv= 1.00D-05. RLE energy= -0.0430608059 DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04 NORM(A)= 0.10168467D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 3.1904070D-04 conv= 1.00D-05. RLE energy= -0.0431027573 DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04 NORM(A)= 0.10169328D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 1.2850041D-04 conv= 1.00D-05. RLE energy= -0.0430906479 DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05 NORM(A)= 0.10169115D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.9950324D-05 conv= 1.00D-05. RLE energy= -0.0430905129 DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06 NORM(A)= 0.10169099D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 7.0750738D-06 conv= 1.00D-05. RLE energy= -0.0430904523 DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07 NORM(A)= 0.10169097D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 6 NAB= 2 NAA= 1 NBB= 0. Norm of the A-vectors is 2.0425964D-06 conv= 1.00D-05. RLE energy= -0.0430904881 DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08 NORM(A)= 0.10169098D+01 CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05 Largest amplitude= 3.46D-02 Time for triples= 1.14 seconds. T4(CCSD)= -0.52966827D-03 T5(CCSD)= -0.26208482D-05 CCSD(T)= -0.15195686182D+02 Discarding MO integrals. Leave Link 913 at Tue Mar 26 10:59:05 2019, MaxMem= 33554432 cpu: 2.6 (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) (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -4.71560 -0.48341 -0.31000 Alpha virt. eigenvalues -- 0.04270 0.04270 0.12279 0.17234 0.24477 Alpha virt. eigenvalues -- 0.24477 0.29121 0.44249 0.44249 0.45979 Alpha virt. eigenvalues -- 0.45979 0.50653 0.77193 0.82839 0.99925 Alpha virt. eigenvalues -- 0.99925 1.06728 1.06728 1.28484 1.28484 Alpha virt. eigenvalues -- 1.29083 1.29083 1.35635 1.36447 1.36447 Alpha virt. eigenvalues -- 1.37193 1.37193 1.48361 1.60931 1.60931 Alpha virt. eigenvalues -- 1.76943 2.03423 3.09585 3.69201 3.69201 Alpha virt. eigenvalues -- 4.00337 4.00337 4.26588 4.36185 4.36185 Alpha virt. eigenvalues -- 4.64482 Molecular Orbital Coefficients: 1 2 3 4 5 O O O V V Eigenvalues -- -4.71560 -0.48341 -0.31000 0.04270 0.04270 1 1 Be 1S 0.99109 -0.12777 -0.12379 0.00000 0.00000 2 2S -0.00857 0.29168 0.41631 0.00000 0.00000 3 3S 0.01970 0.11723 0.16965 0.00000 0.00000 4 4S 0.00212 0.01644 0.24291 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.16298 6 5PY 0.00000 0.00000 0.00000 0.16298 0.00000 7 5PZ 0.00210 -0.13728 0.20167 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.10543 9 6PY 0.00000 0.00000 0.00000 0.10543 0.00000 10 6PZ -0.00018 -0.16766 0.36204 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.85321 12 7PY 0.00000 0.00000 0.00000 0.85321 0.00000 13 7PZ 0.00020 -0.02100 0.17640 0.00000 0.00000 14 8D 0 -0.00060 0.02758 0.00299 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00106 16 8D-1 0.00000 0.00000 0.00000 0.00106 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00033 0.03149 0.00804 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01504 21 9D-1 0.00000 0.00000 0.00000 0.01504 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00011 -0.01123 0.00333 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00466 26 10F-1 0.00000 0.00000 0.00000 -0.00466 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.00063 0.17690 -0.05206 0.00000 0.00000 32 2S 0.00232 0.26832 -0.08066 0.00000 0.00000 33 3S 0.00052 0.19280 -0.04747 0.00000 0.00000 34 4PX 0.00000 0.00000 0.00000 0.00000 0.00391 35 4PY 0.00000 0.00000 0.00000 0.00391 0.00000 36 4PZ 0.00051 0.00718 -0.00132 0.00000 0.00000 37 5PX 0.00000 0.00000 0.00000 0.00000 0.01871 38 5PY 0.00000 0.00000 0.00000 0.01871 0.00000 39 5PZ 0.00130 0.00882 0.00423 0.00000 0.00000 40 6D 0 0.00064 0.00316 -0.00044 0.00000 0.00000 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00239 42 6D-1 0.00000 0.00000 0.00000 0.00239 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.12279 0.17234 0.24477 0.24477 0.29121 1 1 Be 1S 0.01439 0.03847 0.00000 0.00000 0.00024 2 2S -0.31056 -0.59484 0.00000 0.00000 -1.10713 3 3S -0.04990 -0.12870 0.00000 0.00000 -0.52595 4 4S 2.01347 1.26007 0.00000 0.00000 -0.49931 5 5PX 0.00000 0.00000 0.00000 0.18975 0.00000 6 5PY 0.00000 0.00000 0.18975 0.00000 0.00000 7 5PZ 0.02499 -0.10975 0.00000 0.00000 0.15656 8 6PX 0.00000 0.00000 0.00000 1.21402 0.00000 9 6PY 0.00000 0.00000 1.21402 0.00000 0.00000 10 6PZ -0.08092 -1.16116 0.00000 0.00000 1.21564 11 7PX 0.00000 0.00000 0.00000 -1.11848 0.00000 12 7PY 0.00000 0.00000 -1.11848 0.00000 0.00000 13 7PZ -1.45346 1.01427 0.00000 0.00000 0.35251 14 8D 0 -0.09449 0.09555 0.00000 0.00000 -0.13134 15 8D+1 0.00000 0.00000 0.00000 0.00365 0.00000 16 8D-1 0.00000 0.00000 0.00365 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.18505 0.23396 0.00000 0.00000 0.16792 20 9D+1 0.00000 0.00000 0.00000 -0.00665 0.00000 21 9D-1 0.00000 0.00000 -0.00665 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00071 -0.10441 0.00000 0.00000 0.02555 25 10F+1 0.00000 0.00000 0.00000 0.00495 0.00000 26 10F-1 0.00000 0.00000 0.00495 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 H 1S -0.06725 0.04585 0.00000 0.00000 0.03572 32 2S 0.02431 -0.47889 0.00000 0.00000 0.07298 33 3S -1.84657 -0.27257 0.00000 0.00000 2.46663 34 4PX 0.00000 0.00000 0.00000 0.00469 0.00000 35 4PY 0.00000 0.00000 0.00469 0.00000 0.00000 36 4PZ 0.00732 0.01174 0.00000 0.00000 -0.02433 37 5PX 0.00000 0.00000 0.00000 -0.00088 0.00000 38 5PY 0.00000 0.00000 -0.00088 0.00000 0.00000 39 5PZ -0.03905 -0.22722 0.00000 0.00000 0.19863 40 6D 0 0.00423 -0.00680 0.00000 0.00000 0.02553 41 6D+1 0.00000 0.00000 0.00000 -0.00386 0.00000 42 6D-1 0.00000 0.00000 -0.00386 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44249 0.44249 0.45979 0.45979 0.50653 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00133 2 2S 0.00000 0.00000 0.00000 0.00000 -0.39299 3 3S 0.00000 0.00000 0.00000 0.00000 -0.45532 4 4S 0.00000 0.00000 0.00000 0.00000 -1.54940 5 5PX 0.00111 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00111 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00185 8 6PX -0.00378 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.00378 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.38174 11 7PX -0.00746 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.00746 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 1.29233 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.24128 15 8D+1 -0.32416 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.32416 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.34677 0.00000 18 8D-2 0.00000 0.00000 -0.34677 0.00000 0.00000 19 9D 0 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37 38 39 40 36 4PZ 0.00011 37 5PX 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 39 5PZ 0.00008 0.00000 0.00000 0.00018 40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002 41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 6D+1 0.00000 42 6D-1 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 Be 1S 1.98496 0.99290 0.99207 0.00083 2 2S 0.68494 0.48230 0.20264 0.27965 3 3S 0.23438 0.16184 0.07254 0.08930 4 4S 0.16919 0.15904 0.01015 0.14890 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.22830 0.16758 0.06072 0.10686 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.45897 0.35795 0.10102 0.25693 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.11636 0.10739 0.00898 0.09841 14 8D 0 0.01420 0.00703 0.00718 -0.00015 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01819 0.00885 0.00934 -0.00049 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00390 0.00203 0.00187 0.00017 25 10F+1 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 H 1S 0.23528 0.12209 0.11319 0.00890 32 2S 0.50949 0.26174 0.24776 0.01398 33 3S 0.33574 0.16605 0.16969 -0.00364 34 4PX 0.00000 0.00000 0.00000 0.00000 35 4PY 0.00000 0.00000 0.00000 0.00000 36 4PZ 0.00149 0.00075 0.00074 0.00001 37 5PX 0.00000 0.00000 0.00000 0.00000 38 5PY 0.00000 0.00000 0.00000 0.00000 39 5PZ 0.00430 0.00232 0.00198 0.00035 40 6D 0 0.00031 0.00016 0.00015 0.00001 41 6D+1 0.00000 0.00000 0.00000 0.00000 42 6D-1 0.00000 0.00000 0.00000 0.00000 43 6D+2 0.00000 0.00000 0.00000 0.00000 44 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 Be 3.481781 0.431613 2 H 0.431613 0.654992 Atomic-Atomic Spin Densities. 1 2 1 Be 0.986117 -0.005709 2 H -0.005709 0.025301 Mulliken charges and spin densities: 1 2 1 Be 0.086605 0.980408 2 H -0.086605 0.019592 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): = 23.3397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2446 Tot= 0.2446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6155 YY= -6.6155 ZZ= -11.2228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5358 YY= 1.5358 ZZ= -3.0715 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0571 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1036 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1036 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.5085 YYYY= -12.5085 ZZZZ= -42.5487 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1695 XXZZ= -9.0948 YYZZ= -9.0948 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.575157976226D+00 E-N=-3.793262456712D+01 KE= 1.514907235852D+01 Symmetry A1 KE= 1.514907235852D+01 Symmetry A2 KE=-6.946864659556D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -4.715596 6.772768 2 O -0.483408 0.564283 3 O -0.310001 0.474972 4 V 0.042703 0.188385 5 V 0.042703 0.188385 6 V 0.122790 0.184046 7 V 0.172338 0.340879 8 V 0.244772 0.513477 9 V 0.244772 0.513477 10 V 0.291211 0.523540 11 V 0.442493 0.558155 12 V 0.442493 0.558155 13 V 0.459788 0.555214 14 V 0.459788 0.555214 15 V 0.506531 0.709197 16 V 0.771932 1.160489 17 V 0.828394 1.359096 18 V 0.999253 1.941115 19 V 0.999253 1.941115 20 V 1.067278 1.226313 21 V 1.067278 1.226313 22 V 1.284840 1.462500 23 V 1.284840 1.462500 24 V 1.290830 1.463173 25 V 1.290830 1.463173 26 V 1.356354 2.400831 27 V 1.364473 1.690363 28 V 1.364473 1.690363 29 V 1.371933 1.706629 30 V 1.371933 1.706629 31 V 1.483609 2.060929 32 V 1.609313 1.761987 33 V 1.609313 1.761987 34 V 1.769434 3.072045 35 V 2.034230 3.834888 36 V 3.095853 4.371549 37 V 3.692014 3.895824 38 V 3.692014 3.895824 39 V 4.003370 4.424947 40 V 4.003370 4.424947 41 V 4.265877 5.093929 42 V 4.361851 4.710896 43 V 4.361851 4.710896 44 V 4.644819 5.239079 Total kinetic energy from orbitals= 1.562404405760D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.26639 -167.39952 -59.73231 -55.83847 2 H(1) 0.01488 66.52397 23.73740 22.19001 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.058781 -0.058781 0.117563 2 Atom -0.011473 -0.011473 0.022946 -------------------------------------------------------- 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 -0.0588 4.409 1.573 1.471 1.0000 0.0000 0.0000 1 Be(9) Bbb -0.0588 4.409 1.573 1.471 0.0000 1.0000 0.0000 Bcc 0.1176 -8.818 -3.147 -2.941 0.0000 0.0000 1.0000 Baa -0.0115 -6.121 -2.184 -2.042 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0115 -6.121 -2.184 -2.042 1.0000 0.0000 0.0000 Bcc 0.0229 12.243 4.369 4.084 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 10:59:06 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019 \0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3 =-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019.