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srDFT_G2/G09/Mixed_core/Atoms/vdz/Be.out
eginer 71c7607f9c updated data
2019-04-09 14:51:49 +02:00

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Entering Gaussian System, Link 0=g09
Input=Be.inp
Output=Be.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35597.inp" -scrdir="/mnt/beegfs/tmpdir/44024/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35598.
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 11:12:32 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Be
NAtoms= 1 NQM= 1 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
IAtWgt= 9
AtmWgt= 9.0121825
NucSpn= 3
AtZEff= 0.0000000
NQMom= 5.2880000
NMagM= -1.1779000
AtZNuc= 4.0000000
Leave Link 101 at Tue Apr 9 11:12:33 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
---------------------------------------------------------------------
Stoichiometry Be
Framework group OH[O(Be)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
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 0.000000
---------------------------------------------------------------------
Leave Link 202 at Tue Apr 9 11:12:33 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
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 24 were deleted.
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
0.5890000000D-01 0.1000000000D+01
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1860000000D+01 0.1000000000D+01
Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
0.6018000000D-01 0.1000000000D+01
Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.6163000000D+01 0.1000000000D+01
Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.2380000000D+00 0.1000000000D+01
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 6 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
18 basis functions, 37 primitive gaussians, 19 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 11:12:33 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= 18 RedAO= T EigKep= 1.96D-01 NBF= 6 1 1 1 0 3 3 3
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
Leave Link 302 at Tue Apr 9 11:12:33 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 11:12:33 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= -14.5133327833806
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Tue Apr 9 11:12:34 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=865729.
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
LenX= 33527168 LenY= 33526286
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -14.5684543624696
DIIS: error= 5.10D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.5684543624696 IErMin= 1 ErrMin= 5.10D-02
ErrMax= 5.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 1.63D-02
IDIUse=3 WtCom= 4.90D-01 WtEn= 5.10D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.379 Goal= None Shift= 0.000
GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.14D-03 MaxDP=4.26D-02 OVMax= 1.24D-02
Cycle 2 Pass 1 IDiag 1:
E= -14.5703392362616 Delta-E= -0.001884873792 Rises=F Damp=T
DIIS: error= 2.67D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.5703392362616 IErMin= 2 ErrMin= 2.67D-02
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-03 BMatP= 1.63D-02
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
Coeff-Com: -0.109D+01 0.209D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.800D+00 0.180D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.35D-03 MaxDP=2.26D-02 DE=-1.88D-03 OVMax= 1.87D-03
Cycle 3 Pass 1 IDiag 1:
E= -14.5723373468551 Delta-E= -0.001998110593 Rises=F Damp=F
DIIS: error= 3.37D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.5723373468551 IErMin= 3 ErrMin= 3.37D-04
ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-07 BMatP= 4.45D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03
Coeff-Com: 0.273D+00-0.538D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.272D+00-0.536D+00 0.126D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.16D-04 MaxDP=1.44D-03 DE=-2.00D-03 OVMax= 7.51D-04
Cycle 4 Pass 1 IDiag 1:
E= -14.5723381970712 Delta-E= -0.000000850216 Rises=F Damp=F
DIIS: error= 1.53D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.5723381970712 IErMin= 4 ErrMin= 1.53D-05
ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-09 BMatP= 9.14D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.599D-01 0.119D+00-0.316D+00 0.126D+01
Coeff: -0.599D-01 0.119D+00-0.316D+00 0.126D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.34D-05 MaxDP=1.79D-04 DE=-8.50D-07 OVMax= 9.47D-05
Cycle 5 Pass 1 IDiag 1:
E= -14.5723382052565 Delta-E= -0.000000008185 Rises=F Damp=F
DIIS: error= 3.08D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.5723382052565 IErMin= 5 ErrMin= 3.08D-07
ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-13 BMatP= 1.86D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01
Coeff: 0.154D-02-0.306D-02 0.810D-02-0.480D-01 0.104D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.33D-07 MaxDP=3.11D-06 DE=-8.19D-09 OVMax= 1.64D-06
Cycle 6 Pass 1 IDiag 1:
E= -14.5723382052589 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 4.06D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -14.5723382052589 IErMin= 6 ErrMin= 4.06D-09
ErrMax= 4.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-16 BMatP= 6.22D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01
Coeff: 0.264D-06-0.519D-06 0.116D-04 0.522D-03-0.352D-01 0.103D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=5.33D-10 MaxDP=4.61D-09 DE=-2.43D-12 OVMax= 2.33D-09
SCF Done: E(ROHF) = -14.5723382053 A.U. after 6 cycles
NFock= 6 Conv=0.53D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.457172996179D+01 PE=-3.363318202999D+01 EE= 4.489113862939D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 18
NBasis= 18 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 18 NOA= 2 NOB= 2 NVA= 16 NVB= 16
Singles contribution to E2= -0.3331320325D-23
Leave Link 801 at Tue Apr 9 11:12:34 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= 2 LenV= 33384051
LASXX= 736 LTotXX= 736 LenRXX= 736
LTotAB= 990 MaxLAS= 6840 LenRXY= 6840
NonZer= 7704 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 728472
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= 2 LenV= 33384051
LASXX= 736 LTotXX= 736 LenRXX= 736
LTotAB= 749 MaxLAS= 6840 LenRXY= 6840
NonZer= 7704 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 728472
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 = 0.2236442780D-04 E2= -0.3061056614D-03
alpha-beta T2 = 0.2871818547D-01 E2= -0.5695710753D-01
beta-beta T2 = 0.2236442780D-04 E2= -0.3061056614D-03
ANorm= 0.1014279505D+01
E2 = -0.5756931885D-01 EUMP2 = -0.14629907524110D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14572338205D+02 E(PMP2)= -0.14629907524D+02
Leave Link 804 at Tue Apr 9 11:12:34 2019, MaxMem= 33554432 cpu: 0.1
(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=838500.
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= 171 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= 10
NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
MP4(R+Q)= 0.13942047D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.9157849D-03 conv= 1.00D-05.
RLE energy= -0.0567494448
E3= -0.13110328D-01 EROMP3= -0.14643017852D+02
E4(SDQ)= -0.46866178D-02 ROMP4(SDQ)= -0.14647704470D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.56737600E-01 E(Corr)= -14.629075805
NORM(A)= 0.10134061D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 8.4367515D-02 conv= 1.00D-05.
RLE energy= -0.0578411777
DE(Corr)= -0.69544421E-01 E(CORR)= -14.641882627 Delta=-1.28D-02
NORM(A)= 0.10143761D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 8.0875678D-02 conv= 1.00D-05.
RLE energy= -0.0506919761
DE(Corr)= -0.69948172E-01 E(CORR)= -14.642286377 Delta=-4.04D-04
NORM(A)= 0.10081208D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.0608859D-01 conv= 1.00D-05.
RLE energy= -0.0751789606
DE(Corr)= -0.66706978E-01 E(CORR)= -14.639045183 Delta= 3.24D-03
NORM(A)= 0.10417494D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.5280931D-02 conv= 1.00D-05.
RLE energy= -0.0815142836
DE(Corr)= -0.77627994E-01 E(CORR)= -14.649966199 Delta=-1.09D-02
NORM(A)= 0.10551481D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 9.2055529D-03 conv= 1.00D-05.
RLE energy= -0.0790826548
DE(Corr)= -0.80192751E-01 E(CORR)= -14.652530956 Delta=-2.56D-03
NORM(A)= 0.10494295D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 7.4879546D-04 conv= 1.00D-05.
RLE energy= -0.0792227025
DE(Corr)= -0.79162938E-01 E(CORR)= -14.651501144 Delta= 1.03D-03
NORM(A)= 0.10498116D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 8.9467776D-05 conv= 1.00D-05.
RLE energy= -0.0792420938
DE(Corr)= -0.79232159E-01 E(CORR)= -14.651570364 Delta=-6.92D-05
NORM(A)= 0.10498648D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.7882824D-06 conv= 1.00D-05.
RLE energy= -0.0792415432
DE(Corr)= -0.79241741E-01 E(CORR)= -14.651579946 Delta=-9.58D-06
NORM(A)= 0.10498632D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.4200195D-06 conv= 1.00D-05.
RLE energy= -0.0792413562
DE(Corr)= -0.79241461E-01 E(CORR)= -14.651579666 Delta= 2.80D-07
NORM(A)= 0.10498627D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.7702914D-07 conv= 1.00D-05.
RLE energy= -0.0792413765
DE(Corr)= -0.79241368E-01 E(CORR)= -14.651579573 Delta= 9.30D-08
NORM(A)= 0.10498627D+01
CI/CC converged in 11 iterations to DelEn= 9.30D-08 Conv= 1.00D-07 ErrA1= 2.77D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 2 2 5 5 -0.147345D+00
ABAB 2 2 3 3 -0.147345D+00
ABAB 2 2 4 4 -0.147345D+00
Largest amplitude= 1.47D-01
Time for triples= 0.98 seconds.
T4(CCSD)= -0.24704038D-03
T5(CCSD)= 0.63970803D-05
CCSD(T)= -0.14651820216D+02
Discarding MO integrals.
Leave Link 913 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 2.7
(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 (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -4.73254 -0.30907
Alpha virt. eigenvalues -- 0.05814 0.05814 0.05814 0.27311 0.34964
Alpha virt. eigenvalues -- 0.34964 0.34964 0.65072 0.65072 0.65072
Alpha virt. eigenvalues -- 0.65072 0.65072 8.16530 10.01300 10.01300
Alpha virt. eigenvalues -- 10.01300
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -4.73254 -0.30907 0.05814 0.05814 0.05814
1 1 Be 1S 0.99874 -0.18377 0.00000 0.00000 0.00000
2 2S 0.01150 0.48450 0.00000 0.00000 0.00000
3 3S -0.00375 0.58038 0.00000 0.00000 0.00000
4 4S -0.00008 -0.00052 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.29813
6 5PY 0.00000 0.00000 0.00000 0.29813 0.00000
7 5PZ 0.00000 0.00000 0.29813 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.79426
9 6PY 0.00000 0.00000 0.00000 0.79426 0.00000
10 6PZ 0.00000 0.00000 0.79426 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00297
12 7PY 0.00000 0.00000 0.00000 0.00297 0.00000
13 7PZ 0.00000 0.00000 0.00297 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
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
Eigenvalues -- 0.27311 0.34964 0.34964 0.34964 0.65072
1 1 Be 1S -0.15333 0.00000 0.00000 0.00000 0.00000
2 2S 1.64790 0.00000 0.00000 0.00000 0.00000
3 3S -1.62850 0.00000 0.00000 0.00000 0.00000
4 4S 0.15604 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 1.20482 0.00000
6 5PY 0.00000 0.00000 1.20482 0.00000 0.00000
7 5PZ 0.00000 1.20482 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.95294 0.00000
9 6PY 0.00000 0.00000 -0.95294 0.00000 0.00000
10 6PZ 0.00000 -0.95294 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.00721 0.00000
12 7PY 0.00000 0.00000 -0.00721 0.00000 0.00000
13 7PZ 0.00000 -0.00721 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.99314
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 0.11697
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
Eigenvalues -- 0.65072 0.65072 0.65072 0.65072 8.16530
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -2.49558
2 2S 0.00000 0.00000 0.00000 0.00000 -0.44188
3 3S 0.00000 0.00000 0.00000 0.00000 0.23855
4 4S 0.00000 0.00000 0.00000 0.00000 2.73035
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 -0.11697 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 1.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 1.00000 0.00000
17 8D+2 0.99314 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 1.00000 0.00000 0.00000 0.00000
16 17 18
(T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- 10.01300 10.01300 10.01300
1 1 Be 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.25079 0.00000
6 5PY -0.25079 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.25079
8 6PX 0.00000 0.12637 0.00000
9 6PY 0.12637 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.12637
11 7PX 0.00000 1.02162 0.00000
12 7PY 1.02162 0.00000 0.00000
13 7PZ 0.00000 0.00000 1.02162
14 8D 0 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.03126
2 2S -0.07755 0.23488
3 3S -0.11040 0.28115 0.33685
4 4S 0.00002 -0.00025 -0.00030 0.00000
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
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 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
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 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
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.03126
2 2S -0.07755 0.23488
3 3S -0.11040 0.28115 0.33685
4 4S 0.00002 -0.00025 -0.00030 0.00000
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
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 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
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 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
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Be 1S 2.06251
2 2S -0.02584 0.46975
3 3S -0.03668 0.45974 0.67371
4 4S 0.00004 -0.00012 -0.00012 0.00000
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
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 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
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 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
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Be 1S 2.00003 1.00002 1.00002 0.00000
2 2S 0.90354 0.45177 0.45177 0.00000
3 3S 1.09664 0.54832 0.54832 0.00000
4 4S -0.00021 -0.00010 -0.00010 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
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
Condensed to atoms (all electrons):
1
1 Be 4.000000
Atomic-Atomic Spin Densities.
1
1 Be 0.000000
Mulliken charges and spin densities:
1 2
1 Be 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Be 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 17.2325
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.7261 YY= -7.7261 ZZ= -7.7261
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -19.7285 YYYY= -19.7285 ZZZZ= -19.7285 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.5762 XXZZ= -6.5762 YYZZ= -6.5762
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.363318202590D+01 KE= 1.457172996179D+01
Symmetry AG KE= 1.457172996179D+01
Symmetry B1G KE= 2.473604662306D-62
Symmetry B2G KE= 2.993579240887D-62
Symmetry B3G KE= 2.529236900958D-62
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -4.732543 6.785938
2 (A1G)--O -0.309069 0.499927
3 (T1U)--V 0.058140 0.224417
4 (T1U)--V 0.058140 0.224417
5 (T1U)--V 0.058140 0.224417
6 (A1G)--V 0.273111 0.767741
7 (T1U)--V 0.349640 0.823418
8 (T1U)--V 0.349640 0.823418
9 (T1U)--V 0.349640 0.823418
10 (EG)--V 0.650723 0.833000
11 (EG)--V 0.650723 0.833000
12 (T2G)--V 0.650723 0.833000
13 (T2G)--V 0.650723 0.833000
14 (T2G)--V 0.650723 0.833000
15 (A1G)--V 8.165302 20.258641
16 (T1U)--V 10.013004 15.723414
17 (T1U)--V 10.013004 15.723414
18 (T1U)--V 10.013004 15.723414
Total kinetic energy from orbitals= 1.457172996179D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Be(9) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve
rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723382\MP2=-14.6299075\MP3=
-14.6430179\PUHF=-14.5723382\PMP2-0=-14.6299075\MP4SDQ=-14.6477045\CCS
D=-14.6515796\CCSD(T)=-14.6518202\RMSD=5.326e-10\PG=OH [O(Be1)]\\@
A people that values its privileges above its principles soon loses both.
-- Dwight D. Eisenhower
Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:12:47 2019.
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