Entering Gaussian System, Link 0=g09 Input=BeH.inp Output=BeH.out AtFile(1): Be.gbs AtFile(1): H.gbs Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8799.inp" -scrdir="/mnt/beegfs/tmpdir/44038/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8800. 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 9-Apr-2019 ****************************************** --------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint --------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Apr 9 11:26:37 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 Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0 (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 Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 8 1.00 Exponent= 2.9400000000D+03 Coefficients= 6.8000000000D-04 Exponent= 4.4120000000D+02 Coefficients= 5.2360000000D-03 Exponent= 1.0050000000D+02 Coefficients= 2.6606000000D-02 Exponent= 2.8430000000D+01 Coefficients= 9.9993000000D-02 Exponent= 9.1690000000D+00 Coefficients= 2.6970200000D-01 Exponent= 3.1960000000D+00 Coefficients= 4.5146900000D-01 Exponent= 1.1590000000D+00 Coefficients= 2.9507400000D-01 Exponent= 1.8110000000D-01 Coefficients= 1.2587000000D-02 S 8 1.00 Exponent= 2.9400000000D+03 Coefficients= -1.2300000000D-04 Exponent= 4.4120000000D+02 Coefficients= -9.6600000000D-04 Exponent= 1.0050000000D+02 Coefficients= -4.8310000000D-03 Exponent= 2.8430000000D+01 Coefficients= -1.9314000000D-02 Exponent= 9.1690000000D+00 Coefficients= -5.3280000000D-02 Exponent= 3.1960000000D+00 Coefficients= -1.2072300000D-01 Exponent= 1.1590000000D+00 Coefficients= -1.3343500000D-01 Exponent= 1.8110000000D-01 Coefficients= 5.3076700000D-01 S 1 1.00 Exponent= 5.8900000000D-02 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00 P 3 1.00 Exponent= 3.6190000000D+00 Coefficients= 2.9111000000D-02 Exponent= 7.1100000000D-01 Coefficients= 1.6936500000D-01 Exponent= 1.9510000000D-01 Coefficients= 5.1345800000D-01 P 1 1.00 Exponent= 6.0180000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 6.1630000000D+00 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.3800000000D-01 Coefficients= 1.0000000000D+00 **** Centers: 2 S 3 1.00 Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02 Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01 Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01 S 1 1.00 Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.2700000000D-01 Coefficients= 1.0000000000D+00 **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 29 were deleted. AO basis set (Overlap normalization): Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 0.2940000000D+04 0.6808458737D-03 0.4412000000D+03 0.5242960077D-02 0.1005000000D+03 0.2663953212D-01 0.2843000000D+02 0.1001463950D+00 0.9169000000D+01 0.2701437812D+00 0.3196000000D+01 0.4529540905D+00 0.1159000000D+01 0.2973339273D+00 Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 0.2940000000D+04 0.5041655189D-05 0.1005000000D+03 0.1593778144D-03 0.2843000000D+02 -0.1778962862D-02 0.9169000000D+01 -0.7234511580D-02 0.3196000000D+01 -0.7688272080D-01 0.1159000000D+01 -0.1622588292D+00 0.1811000000D+00 0.1094969306D+01 Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 0.5890000000D-01 0.1000000000D+01 Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 0.1860000000D+01 0.1000000000D+01 Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 0.3619000000D+01 0.4556067900D-01 0.7110000000D+00 0.2650676513D+00 0.1951000000D+00 0.8035964108D+00 Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 0.6018000000D-01 0.1000000000D+01 Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 0.6163000000D+01 0.1000000000D+01 Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 0.2380000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.031542263251 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.031542263251 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.031542263251 0.7270000000D+00 0.1000000000D+01 There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 23 basis functions, 44 primitive gaussians, 24 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 Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.1 (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= 23 RedAO= T EigKep= 7.36D-02 NBF= 12 1 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5 Leave Link 302 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Apr 9 11:26:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 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= -15.1086052707257 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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Tue Apr 9 11:26:38 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=890660. IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451 LenX= 33510451 LenY= 33509434 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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -15.1340033602511 DIIS: error= 4.04D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -15.1340033602511 IErMin= 1 ErrMin= 4.04D-02 ErrMax= 4.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 2.44D-02 IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.160 Goal= None Shift= 0.000 GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=9.63D-03 MaxDP=1.63D-01 OVMax= 1.23D-01 Cycle 2 Pass 1 IDiag 1: E= -15.1406863186508 Delta-E= -0.006682958400 Rises=F Damp=T DIIS: error= 2.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -15.1406863186508 IErMin= 2 ErrMin= 2.05D-02 ErrMax= 2.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 2.44D-02 IDIUse=3 WtCom= 7.95D-01 WtEn= 2.05D-01 Coeff-Com: -0.907D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.721D+00 0.172D+01 Gap= 0.131 Goal= None Shift= 0.000 RMSDP=5.39D-03 MaxDP=6.91D-02 DE=-6.68D-03 OVMax= 7.67D-02 Cycle 3 Pass 1 IDiag 1: E= -15.1477302364917 Delta-E= -0.007043917841 Rises=F Damp=F DIIS: error= 7.39D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -15.1477302364917 IErMin= 3 ErrMin= 7.39D-03 ErrMax= 7.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-04 BMatP= 6.07D-03 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.39D-02 Coeff-Com: -0.486D+00 0.923D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.451D+00 0.855D+00 0.596D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=4.82D-03 MaxDP=8.74D-02 DE=-7.04D-03 OVMax= 4.32D-02 Cycle 4 Pass 1 IDiag 1: E= -15.1492192812562 Delta-E= -0.001489044765 Rises=F Damp=F DIIS: error= 4.00D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -15.1492192812562 IErMin= 4 ErrMin= 4.00D-03 ErrMax= 4.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 6.07D-04 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.00D-02 Coeff-Com: -0.235D+00 0.452D+00-0.136D+00 0.919D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D+00 0.434D+00-0.130D+00 0.922D+00 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.47D-03 MaxDP=2.64D-02 DE=-1.49D-03 OVMax= 1.61D-02 Cycle 5 Pass 1 IDiag 1: E= -15.1494956569233 Delta-E= -0.000276375667 Rises=F Damp=F DIIS: error= 2.13D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -15.1494956569233 IErMin= 5 ErrMin= 2.13D-03 ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02 Coeff-Com: 0.155D-01-0.285D-01 0.359D-02-0.122D+01 0.223D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.152D-01-0.279D-01 0.351D-02-0.119D+01 0.220D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.74D-03 MaxDP=3.02D-02 DE=-2.76D-04 OVMax= 1.93D-02 Cycle 6 Pass 1 IDiag 1: E= -15.1496017363640 Delta-E= -0.000106079441 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -15.1496017363640 IErMin= 6 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.62D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.227D-02-0.477D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.227D-02-0.476D-02 0.124D-01 0.336D-02 0.379D-02 0.983D+00 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=2.00D-03 DE=-1.06D-04 OVMax= 1.20D-03 Cycle 7 Pass 1 IDiag 1: E= -15.1496023149101 Delta-E= -0.000000578546 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -15.1496023149101 IErMin= 7 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-09 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00 Coeff-Com: 0.122D+01 Coeff: 0.177D-03-0.256D-03-0.448D-02 0.375D-01-0.584D-01-0.198D+00 Coeff: 0.122D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=1.63D-04 DE=-5.79D-07 OVMax= 1.28D-04 Cycle 8 Pass 1 IDiag 1: E= -15.1496023226787 Delta-E= -0.000000007769 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -15.1496023226787 IErMin= 8 ErrMin= 8.51D-07 ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01 Coeff-Com: -0.267D+00 0.125D+01 Coeff: -0.446D-04 0.756D-04 0.594D-03-0.455D-02 0.595D-02 0.158D-01 Coeff: -0.267D+00 0.125D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=9.90D-06 DE=-7.77D-09 OVMax= 1.11D-05 Cycle 9 Pass 1 IDiag 1: E= -15.1496023227360 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 2.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -15.1496023227360 IErMin= 9 ErrMin= 2.93D-07 ErrMax= 2.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-13 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03 Coeff-Com: 0.404D-01-0.191D+00 0.115D+01 Coeff: 0.102D-04-0.185D-04-0.827D-04 0.835D-03-0.124D-02-0.256D-03 Coeff: 0.404D-01-0.191D+00 0.115D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=5.26D-06 DE=-5.73D-11 OVMax= 3.30D-06 Cycle 10 Pass 1 IDiag 1: E= -15.1496023227384 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.72D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -15.1496023227384 IErMin=10 ErrMin= 7.72D-08 ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-14 BMatP= 8.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03 Coeff-Com: -0.368D-02 0.885D-02-0.148D+00 0.114D+01 Coeff: 0.961D-06-0.205D-05 0.119D-04-0.605D-04 0.125D-03 0.316D-03 Coeff: -0.368D-02 0.885D-02-0.148D+00 0.114D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.59D-08 MaxDP=9.00D-07 DE=-2.41D-12 OVMax= 6.23D-07 Cycle 11 Pass 1 IDiag 1: E= -15.1496023227386 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.40D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -15.1496023227386 IErMin=11 ErrMin= 7.40D-09 ErrMax= 7.40D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-16 BMatP= 5.18D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04 Coeff-Com: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01 Coeff: 0.302D-07-0.583D-07 0.164D-06 0.196D-05-0.266D-05 0.146D-04 Coeff: -0.249D-03 0.486D-03-0.264D-02-0.382D-01 0.104D+01 Gap= 0.135 Goal= None Shift= 0.000 RMSDP=5.19D-09 MaxDP=8.12D-08 DE=-1.49D-13 OVMax= 6.00D-08 SCF Done: E(ROHF) = -15.1496023227 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.513650590052D+01 PE=-3.791180738895D+01 EE= 6.050541189469D+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2 (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 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 3 NBE= 2 NFC= 0 NFV= 0 NROrb= 23 NOA= 3 NOB= 2 NVA= 20 NVB= 21 Singles contribution to E2= -0.1500383508D-03 Leave Link 801 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 3 LenV= 33379494 LASXX= 4557 LTotXX= 4557 LenRXX= 4557 LTotAB= 5658 MaxLAS= 20700 LenRXY= 20700 NonZer= 22563 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 746153 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 3. (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= 2 LenV= 33379494 LASXX= 3160 LTotXX= 3160 LenRXX= 13800 LTotAB= 2816 MaxLAS= 13800 LenRXY= 2816 NonZer= 15042 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 737512 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.8323118930D-03 E2= -0.1716100007D-02 alpha-beta T2 = 0.1390557096D-01 E2= -0.5724087290D-01 beta-beta T2 = 0.1564996273D-04 E2= -0.1924230398D-03 ANorm= 0.1007429610D+01 E2 = -0.5929943429D-01 EUMP2 = -0.15208901757032D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.15149602323D+02 E(PMP2)= -0.15208901757D+02 Leave Link 804 at Tue Apr 9 11:26:38 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=860851. 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= 276 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= 16 NAB= 6 NAA= 3 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. MP4(R+Q)= 0.11012758D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.7107095D-03 conv= 1.00D-05. RLE energy= -0.0588650692 E3= -0.10571405D-01 EROMP3= -0.15219473162D+02 E4(SDQ)= -0.23382693D-02 ROMP4(SDQ)= -0.15221811432D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.58861778E-01 E(Corr)= -15.208464100 NORM(A)= 0.10071986D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.6367368D-02 conv= 1.00D-05. RLE energy= -0.0596979357 DE(Corr)= -0.69328421E-01 E(CORR)= -15.218930743 Delta=-1.05D-02 NORM(A)= 0.10075193D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.3043815D-02 conv= 1.00D-05. RLE energy= -0.0786209190 DE(Corr)= -0.69528516E-01 E(CORR)= -15.219130839 Delta=-2.00D-04 NORM(A)= 0.10198855D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 2.4335330D-02 conv= 1.00D-05. RLE energy= -0.9931012243 DE(Corr)= -0.74560367E-01 E(CORR)= -15.224162690 Delta=-5.03D-03 NORM(A)= 0.48871296D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 7.4516310D+00 conv= 1.00D-05. RLE energy= 0.5046123107 DE(Corr)= -0.34550174E-01 E(CORR)= -15.184152496 Delta= 4.00D-02 NORM(A)= 0.27681592D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.7215441D+00 conv= 1.00D-05. RLE energy= -0.0745385536 DE(Corr)= 0.16925194 E(CORR)= -14.980350383 Delta= 2.04D-01 NORM(A)= 0.10180403D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 9.7079409D-03 conv= 1.00D-05. RLE energy= -0.0731781416 DE(Corr)= -0.73752776E-01 E(CORR)= -15.223355099 Delta=-2.43D-01 NORM(A)= 0.10161935D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 4.5889075D-03 conv= 1.00D-05. RLE energy= -0.0725511723 DE(Corr)= -0.73259419E-01 E(CORR)= -15.222861741 Delta= 4.93D-04 NORM(A)= 0.10154164D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.5941586D-03 conv= 1.00D-05. RLE energy= -0.0725980738 DE(Corr)= -0.73033857E-01 E(CORR)= -15.222636180 Delta= 2.26D-04 NORM(A)= 0.10155322D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.1766888D-03 conv= 1.00D-05. RLE energy= -0.0733722901 DE(Corr)= -0.73059510E-01 E(CORR)= -15.222661833 Delta=-2.57D-05 NORM(A)= 0.10170242D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 6.6196688D-04 conv= 1.00D-05. RLE energy= -0.0734258126 DE(Corr)= -0.73402554E-01 E(CORR)= -15.223004877 Delta=-3.43D-04 NORM(A)= 0.10171487D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.7011341D-04 conv= 1.00D-05. RLE energy= -0.0734282786 DE(Corr)= -0.73427222E-01 E(CORR)= -15.223029544 Delta=-2.47D-05 NORM(A)= 0.10171530D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.2232508D-05 conv= 1.00D-05. RLE energy= -0.0734280901 DE(Corr)= -0.73428028E-01 E(CORR)= -15.223030351 Delta=-8.06D-07 NORM(A)= 0.10171533D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 1.6054489D-05 conv= 1.00D-05. RLE energy= -0.0734279945 DE(Corr)= -0.73427985E-01 E(CORR)= -15.223030308 Delta= 4.25D-08 NORM(A)= 0.10171534D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 16 NAB= 6 NAA= 3 NBB= 1. Norm of the A-vectors is 5.1408001D-06 conv= 1.00D-05. RLE energy= -0.0734279801 DE(Corr)= -0.73427963E-01 E(CORR)= -15.223030286 Delta= 2.23D-08 NORM(A)= 0.10171535D+01 CI/CC converged in 15 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 5.14D-06 Conv= 1.00D-05 Largest amplitude= 3.98D-02 Time for triples= 0.51 seconds. T4(CCSD)= -0.47604101D-03 T5(CCSD)= -0.76105494D-06 CCSD(T)= -0.15223507088D+02 Discarding MO integrals. Leave Link 913 at Tue Apr 9 11:26:45 2019, MaxMem= 33554432 cpu: 2.1 (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) (PI) (PI) (SG) (SG) (PI) (PI) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -4.71853 -0.48244 -0.30987 Alpha virt. eigenvalues -- 0.04955 0.04955 0.17107 0.26064 0.34340 Alpha virt. eigenvalues -- 0.34340 0.36489 0.61094 0.61094 0.63729 Alpha virt. eigenvalues -- 0.63729 0.67653 1.17734 1.81243 1.81243 Alpha virt. eigenvalues -- 2.27163 8.23423 10.04090 10.04090 10.27684 Molecular Orbital Coefficients: 1 2 3 4 5 O O O V V Eigenvalues -- -4.71853 -0.48244 -0.30987 0.04955 0.04955 1 1 Be 1S 0.99800 -0.12453 -0.12851 0.00000 0.00000 2 2S 0.01280 0.27374 0.37482 0.00000 0.00000 3 3S -0.00437 0.14705 0.45084 0.00000 0.00000 4 4S 0.00039 -0.00318 0.00196 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.27890 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.27890 7 5PZ 0.00102 -0.24179 0.43365 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.80737 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.80737 10 6PZ -0.00063 -0.04393 0.25777 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00312 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00312 13 7PZ 0.00043 -0.00255 0.00084 0.00000 0.00000 14 8D 0 0.00020 0.03608 0.01961 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00699 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00699 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 2 H 1S 0.00170 0.39990 -0.12319 0.00000 0.00000 20 2S 0.00009 0.22909 -0.07558 0.00000 0.00000 21 3PX 0.00000 0.00000 0.00000 0.01073 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.01073 23 3PZ 0.00122 0.02324 -0.00437 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.17107 0.26064 0.34340 0.34340 0.36489 1 1 Be 1S 0.01709 -0.13873 0.00000 0.00000 0.06015 2 2S -0.25715 1.51595 0.00000 0.00000 -0.64837 3 3S 1.72379 -1.28675 0.00000 0.00000 -0.62567 4 4S -0.02998 0.14248 0.00000 0.00000 -0.06241 5 5PX 0.00000 0.00000 0.00000 1.20450 0.00000 6 5PY 0.00000 0.00000 1.20450 0.00000 0.00000 7 5PZ 0.07460 0.38213 0.00000 0.00000 1.06077 8 6PX 0.00000 0.00000 0.00000 -0.94227 0.00000 9 6PY 0.00000 0.00000 -0.94227 0.00000 0.00000 10 6PZ -1.61532 -0.65255 0.00000 0.00000 0.07814 11 7PX 0.00000 0.00000 0.00000 -0.00736 0.00000 12 7PY 0.00000 0.00000 -0.00736 0.00000 0.00000 13 7PZ 0.00142 -0.00247 0.00000 0.00000 -0.00859 14 8D 0 0.05638 -0.00078 0.00000 0.00000 0.13996 15 8D+1 0.00000 0.00000 0.00000 0.00962 0.00000 16 8D-1 0.00000 0.00000 0.00962 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 2 H 1S -0.14224 -0.01578 0.00000 0.00000 -0.04574 20 2S -1.70746 -0.27657 0.00000 0.00000 1.64392 21 3PX 0.00000 0.00000 0.00000 0.02251 0.00000 22 3PY 0.00000 0.00000 0.02251 0.00000 0.00000 23 3PZ -0.03219 -0.00609 0.00000 0.00000 -0.01635 11 12 13 14 15 V V V V V Eigenvalues -- 0.61094 0.61094 0.63729 0.63729 0.67653 1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.02316 2 2S 0.00000 0.00000 0.00000 0.00000 -0.25353 3 3S 0.00000 0.00000 0.00000 0.00000 -1.47499 4 4S 0.00000 0.00000 0.00000 0.00000 -0.04039 5 5PX 0.00000 0.00565 0.00000 0.00000 0.00000 6 5PY 0.00565 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.24777 8 6PX 0.00000 -0.00089 0.00000 0.00000 0.00000 9 6PY -0.00089 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 1.16918 11 7PX 0.00000 -0.00006 0.00000 0.00000 0.00000 12 7PY -0.00006 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00703 14 8D 0 0.00000 0.00000 0.00000 0.00000 -1.01839 15 8D+1 0.00000 0.98612 0.00000 0.00000 0.00000 16 8D-1 0.98612 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 1.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 1.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51060 20 2S 0.00000 0.00000 0.00000 0.00000 2.79436 21 3PX 0.00000 -0.03316 0.00000 0.00000 0.00000 22 3PY -0.03316 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.09481 16 17 18 19 20 V V V V V Eigenvalues -- 1.17734 1.81243 1.81243 2.27163 8.23423 1 1 Be 1S 0.07297 0.00000 0.00000 0.01671 -2.49777 2 2S -0.31687 0.00000 0.00000 -1.09514 -0.53250 3 3S 0.22559 0.00000 0.00000 -0.49315 0.17277 4 4S -0.02201 0.00000 0.00000 -0.08365 2.73004 5 5PX 0.00000 0.00000 -0.23558 0.00000 0.00000 6 5PY 0.00000 -0.23558 0.00000 0.00000 0.00000 7 5PZ 0.64414 0.00000 0.00000 1.27115 0.10564 8 6PX 0.00000 0.00000 -0.02688 0.00000 0.00000 9 6PY 0.00000 -0.02688 0.00000 0.00000 0.00000 10 6PZ -0.17771 0.00000 0.00000 0.32806 0.05803 11 7PX 0.00000 0.00000 -0.00293 0.00000 0.00000 12 7PY 0.00000 -0.00293 0.00000 0.00000 0.00000 13 7PZ 0.00310 0.00000 0.00000 -0.00814 0.05348 14 8D 0 -0.92534 0.00000 0.00000 -0.80124 -0.10558 15 8D+1 0.00000 0.00000 0.48446 0.00000 0.00000 16 8D-1 0.00000 0.48446 0.00000 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 2 H 1S 1.57065 0.00000 0.00000 0.75680 0.14124 20 2S -0.76342 0.00000 0.00000 1.44155 0.12319 21 3PX 0.00000 0.00000 1.12248 0.00000 0.00000 22 3PY 0.00000 1.12248 0.00000 0.00000 0.00000 23 3PZ -0.14237 0.00000 0.00000 1.38503 0.07742 21 22 23 V V V Eigenvalues -- 10.04090 10.04090 10.27684 1 1 Be 1S 0.00000 0.00000 0.16302 2 2S 0.00000 0.00000 0.22968 3 3S 0.00000 0.00000 0.17097 4 4S 0.00000 0.00000 -0.17042 5 5PX 0.00000 -0.25830 0.00000 6 5PY -0.25830 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.50573 8 6PX 0.00000 0.12490 0.00000 9 6PY 0.12490 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.01779 11 7PX 0.00000 1.02216 0.00000 12 7PY 1.02216 0.00000 0.00000 13 7PZ 0.00000 0.00000 1.03626 14 8D 0 0.00000 0.00000 0.21433 15 8D+1 0.00000 0.01647 0.00000 16 8D-1 0.01647 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 -0.23205 20 2S 0.00000 0.00000 -0.36779 21 3PX 0.00000 0.04029 0.00000 22 3PY 0.04029 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.18354 Alpha Density Matrix: 1 2 3 4 5 1 1 Be 1S 1.02802 2 2S -0.06948 0.21558 3 3S -0.08061 0.20918 0.22490 4 4S 0.00053 -0.00013 0.00042 0.00001 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.02460 0.09636 0.15994 0.00162 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.02829 0.08458 0.10976 0.00064 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00064 -0.00038 0.00000 0.00001 0.00000 14 8D 0 -0.00681 0.01723 0.01415 -0.00008 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S -0.03227 0.06332 0.00326 -0.00151 0.00000 20 2S -0.01873 0.03438 -0.00039 -0.00088 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ -0.00112 0.00474 0.00144 -0.00008 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.24651 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.12240 0.00000 0.00000 0.06838 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00098 0.00000 0.00000 0.00033 14 8D 0 0.00000 -0.00022 0.00000 0.00000 0.00347 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 -0.15011 0.00000 0.00000 -0.04932 20 2S 0.00000 -0.08816 0.00000 0.00000 -0.02955 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 -0.00751 0.00000 0.00000 -0.00215 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00001 14 8D 0 0.00000 0.00000 -0.00008 0.00169 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 -0.00112 0.01201 0.00000 20 2S 0.00000 0.00000 -0.00065 0.00678 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00006 0.00075 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.17510 20 2S 0.00000 0.00000 0.00000 0.10092 0.05819 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00983 0.00565 21 22 23 21 3PX 0.00000 22 3PY 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00056 Beta Density Matrix: 1 2 3 4 5 1 1 Be 1S 1.01151 2 2S -0.02132 0.07510 3 3S -0.02268 0.04020 0.02164 4 4S 0.00078 -0.00086 -0.00047 0.00001 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.03113 -0.06617 -0.03556 0.00077 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00484 -0.01203 -0.00646 0.00014 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00075 -0.00069 -0.00038 0.00001 0.00000 14 8D 0 -0.00429 0.00988 0.00530 -0.00011 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S -0.04810 0.10949 0.05880 -0.00127 0.00000 20 2S -0.02844 0.06271 0.03369 -0.00073 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ -0.00168 0.00638 0.00341 -0.00007 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.05846 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.01062 0.00000 0.00000 0.00193 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00062 0.00000 0.00000 0.00011 14 8D 0 0.00000 -0.00872 0.00000 0.00000 -0.00159 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 -0.09669 0.00000 0.00000 -0.01757 20 2S 0.00000 -0.05539 0.00000 0.00000 -0.01006 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 -0.00562 0.00000 0.00000 -0.00102 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00001 14 8D 0 0.00000 0.00000 -0.00009 0.00130 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 -0.00102 0.01443 0.00000 20 2S 0.00000 0.00000 -0.00059 0.00827 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 -0.00006 0.00084 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.15993 20 2S 0.00000 0.00000 0.00000 0.09161 0.05248 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00930 0.00532 21 22 23 21 3PX 0.00000 22 3PY 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00054 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.03953 2 2S -0.01512 0.29068 3 3S -0.01716 0.20389 0.24654 4 4S 0.00122 -0.00023 -0.00001 0.00002 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S -0.00376 0.06158 0.02065 -0.00016 0.00000 20 2S -0.00616 0.06022 0.02339 -0.00026 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ -0.00020 0.00264 0.00042 -0.00001 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.30497 8 6PX 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.07861 0.00000 0.00000 0.07031 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00028 0.00000 0.00000 0.00001 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.12260 0.00000 0.00000 0.02482 20 2S 0.00000 0.06635 0.00000 0.00000 0.02325 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00361 0.00000 0.00000 -0.00013 11 12 13 14 15 11 7PX 0.00000 12 7PY 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00001 14 8D 0 0.00000 0.00000 0.00000 0.00299 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 0.00004 0.01335 0.00000 20 2S 0.00000 0.00000 0.00002 0.00335 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.00000 0.00000 0.33503 20 2S 0.00000 0.00000 0.00000 0.13186 0.11068 21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 21 3PX 0.00000 22 3PY 0.00000 0.00000 23 3PZ 0.00000 0.00000 0.00110 Gross orbital populations: Total Alpha Beta Spin 1 1 Be 1S 1.99835 0.99952 0.99883 0.00068 2 2S 0.60365 0.42002 0.18363 0.23639 3 3S 0.47772 0.38355 0.09416 0.28939 4 4S 0.00057 0.00033 0.00024 0.00008 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.57642 0.43640 0.14002 0.29637 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.19686 0.17627 0.02059 0.15568 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00036 0.00022 0.00015 0.00007 14 8D 0 0.01981 0.00932 0.01049 -0.00117 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 2 H 1S 0.70600 0.36523 0.34078 0.02445 20 2S 0.41271 0.20540 0.20731 -0.00191 21 3PX 0.00000 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 0.00000 23 3PZ 0.00755 0.00376 0.00379 -0.00003 Condensed to atoms (all electrons): 1 2 1 Be 3.458012 0.415728 2 H 0.415728 0.710533 Atomic-Atomic Spin Densities. 1 2 1 Be 0.988645 -0.011153 2 H -0.011153 0.033660 Mulliken charges and spin densities: 1 2 1 Be 0.126261 0.977493 2 H -0.126261 0.022507 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): = 23.3296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2468 Tot= 0.2468 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6377 YY= -6.6377 ZZ= -11.1647 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5090 YY= 1.5090 ZZ= -3.0180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0731 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1166 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1166 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6472 YYYY= -12.6472 ZZZZ= -42.1521 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2157 XXZZ= -9.0442 YYZZ= -9.0442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.575157976226D+00 E-N=-3.791180738534D+01 KE= 1.513650590052D+01 Symmetry A1 KE= 1.513650590052D+01 Symmetry A2 KE= 4.093125882290D-52 Symmetry B1 KE= 0.000000000000D+00 Symmetry B2 KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -4.718530 6.776929 2 O -0.482442 0.552629 3 O -0.309874 0.477389 4 V 0.049554 0.217874 5 V 0.049554 0.217874 6 V 0.171071 0.257006 7 V 0.260639 0.735615 8 V 0.343405 0.827306 9 V 0.343405 0.827306 10 V 0.364891 0.790629 11 V 0.610944 0.834306 12 V 0.610944 0.834306 13 V 0.637288 0.833000 14 V 0.637288 0.833000 15 V 0.676529 0.978448 16 V 1.177340 1.926662 17 V 1.812426 2.109460 18 V 1.812426 2.109460 19 V 2.271632 2.796971 20 V 8.234235 20.281403 21 V 10.040903 15.731454 22 V 10.040903 15.731454 23 V 10.276844 15.939164 Total kinetic energy from orbitals= 1.561389466720D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Be(9) 0.26899 -169.03549 -60.31606 -56.38417 2 H(1) 0.01377 61.53579 21.95750 20.52613 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.057746 -0.057746 0.115492 2 Atom -0.011227 -0.011227 0.022453 -------------------------------------------------------- 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 -0.0577 4.331 1.546 1.445 1.0000 0.0000 0.0000 1 Be(9) Bbb -0.0577 4.331 1.546 1.445 0.0000 1.0000 0.0000 Bcc 0.1155 -8.663 -3.091 -2.890 0.0000 0.0000 1.0000 Baa -0.0112 -5.990 -2.137 -1.998 1.0000 0.0000 0.0000 2 H(1) Bbb -0.0112 -5.990 -2.137 -1.998 0.0000 1.0000 0.0000 Bcc 0.0225 11.980 4.275 3.996 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Be1H1(2)\LOOS\09-Apr-2019\0\ \#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Be \H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1496023\MP 2=-15.2089018\MP3=-15.2194732\PUHF=-15.1496023\PMP2-0=-15.2089018\MP4S DQ=-15.2218114\CCSD=-15.2230303\CCSD(T)=-15.2235071\RMSD=5.189e-09\PG= C*V [C*(H1Be1)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 3.7 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 9 11:26:46 2019.