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srDFT_G2/G09/Large_core/Molecules/avdz/BeH.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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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/42958/Gau-98004.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98005.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Be
H 1 RBEH
Variables:
RBEH 1.34381
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 9 1
AtmWgt= 9.0121825 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= 5.2880000 0.0000000
NMagM= -1.1779000 2.7928460
AtZNuc= 4.0000000 1.0000000
Leave Link 101 at Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.343807
---------------------------------------------------------------------
Stoichiometry BeH(2)
Framework group C*V[C*(HBe)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.268761
2 1 0 0.000000 0.000000 -1.075046
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
Leave Link 202 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 32 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
0.1829485000D-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
0.1218579000D-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 Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813
0.6418714000D-01 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 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 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.031542263251
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.031542263251
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.031542263251
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.031542263251
0.1410000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 54 primitive gaussians, 34 cartesian basis functions
3 alpha electrons 2 beta electrons
nuclear repulsion energy 1.5751579762 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 1.0
(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= 32 RedAO= T EigKep= 6.66D-03 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -15.1084411276571
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 4.8
(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=997226.
IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617
LenX= 13421670617 LenY= 13421669020
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -15.1356181508686
DIIS: error= 1.94D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -15.1356181508686 IErMin= 1 ErrMin= 1.94D-02
ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02
IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.146 Goal= None Shift= 0.000
GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.70D-03 MaxDP=6.84D-02 OVMax= 1.52D-01
Cycle 2 Pass 1 IDiag 1:
E= -15.1413656413370 Delta-E= -0.005747490468 Rises=F Damp=T
DIIS: error= 8.55D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -15.1413656413370 IErMin= 2 ErrMin= 8.55D-03
ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 1.05D-02
IDIUse=3 WtCom= 9.15D-01 WtEn= 8.55D-02
Coeff-Com: -0.631D+00 0.163D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.577D+00 0.158D+01
Gap= 0.091 Goal= None Shift= 0.000
RMSDP=1.02D-02 MaxDP=1.36D-01 DE=-5.75D-03 OVMax= 1.84D-01
Cycle 3 Pass 1 IDiag 1:
E= -15.1440020051834 Delta-E= -0.002636363846 Rises=F Damp=F
DIIS: error= 8.40D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -15.1440020051834 IErMin= 3 ErrMin= 8.40D-03
ErrMax= 8.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 2.39D-03
IDIUse=3 WtCom= 9.16D-01 WtEn= 8.40D-02
Coeff-Com: -0.522D+00 0.100D+01 0.519D+00
Coeff-En: 0.000D+00 0.261D+00 0.739D+00
Coeff: -0.478D+00 0.940D+00 0.538D+00
Gap= 0.098 Goal= None Shift= 0.000
RMSDP=8.39D-03 MaxDP=1.16D-01 DE=-2.64D-03 OVMax= 1.16D-01
Cycle 4 Pass 1 IDiag 1:
E= -15.1493305607688 Delta-E= -0.005328555585 Rises=F Damp=F
DIIS: error= 4.15D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -15.1493305607688 IErMin= 4 ErrMin= 4.15D-03
ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.46D-03
IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02
Coeff-Com: -0.376D+00 0.696D+00 0.210D+00 0.470D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.360D+00 0.667D+00 0.201D+00 0.492D+00
Gap= 0.098 Goal= None Shift= 0.000
RMSDP=1.17D-03 MaxDP=1.62D-02 DE=-5.33D-03 OVMax= 1.56D-02
Cycle 5 Pass 1 IDiag 1:
E= -15.1496680297194 Delta-E= -0.000337468951 Rises=F Damp=F
DIIS: error= 2.88D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -15.1496680297194 IErMin= 5 ErrMin= 2.88D-03
ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 2.31D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02
Coeff-Com: -0.196D+00 0.367D+00-0.854D-02-0.419D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.190D+00 0.356D+00-0.829D-02-0.407D+00 0.125D+01
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=1.66D-03 MaxDP=2.29D-02 DE=-3.37D-04 OVMax= 2.43D-02
Cycle 6 Pass 1 IDiag 1:
E= -15.1500187775922 Delta-E= -0.000350747873 Rises=F Damp=F
DIIS: error= 1.51D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -15.1500187775922 IErMin= 6 ErrMin= 1.51D-03
ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 1.30D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
Coeff-Com: 0.348D-01-0.563D-01-0.103D+00-0.101D+01 0.923D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.342D-01-0.554D-01-0.102D+00-0.992D+00 0.909D+00 0.121D+01
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=8.84D-04 MaxDP=8.95D-03 DE=-3.51D-04 OVMax= 2.90D-02
Cycle 7 Pass 1 IDiag 1:
E= -15.1501386509331 Delta-E= -0.000119873341 Rises=F Damp=F
DIIS: error= 4.20D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -15.1501386509331 IErMin= 7 ErrMin= 4.20D-04
ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 3.67D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03
Coeff-Com: 0.510D-03-0.234D-02 0.286D-01-0.884D-01-0.163D-01 0.288D+00
Coeff-Com: 0.790D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.507D-03-0.233D-02 0.285D-01-0.880D-01-0.162D-01 0.287D+00
Coeff: 0.791D+00
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=4.12D-04 MaxDP=6.16D-03 DE=-1.20D-04 OVMax= 7.72D-03
Cycle 8 Pass 1 IDiag 1:
E= -15.1501500626795 Delta-E= -0.000011411746 Rises=F Damp=F
DIIS: error= 2.80D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -15.1501500626795 IErMin= 8 ErrMin= 2.80D-05
ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.75D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01
Coeff-Com: 0.203D+00 0.776D+00
Coeff: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01
Coeff: 0.203D+00 0.776D+00
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=8.50D-05 MaxDP=1.11D-03 DE=-1.14D-05 OVMax= 6.32D-04
Cycle 9 Pass 1 IDiag 1:
E= -15.1501501832586 Delta-E= -0.000000120579 Rises=F Damp=F
DIIS: error= 6.22D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -15.1501501832586 IErMin= 9 ErrMin= 6.22D-06
ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 3.14D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02
Coeff-Com: 0.213D-01 0.203D+00 0.779D+00
Coeff: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02
Coeff: 0.213D-01 0.203D+00 0.779D+00
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=9.24D-06 MaxDP=2.04D-04 DE=-1.21D-07 OVMax= 1.87D-04
Cycle 10 Pass 1 IDiag 1:
E= -15.1501501866106 Delta-E= -0.000000003352 Rises=F Damp=F
DIIS: error= 3.04D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -15.1501501866106 IErMin=10 ErrMin= 3.04D-06
ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 9.98D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02
Coeff-Com: -0.666D-02-0.151D-01 0.378D-01 0.984D+00
Coeff: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02
Coeff: -0.666D-02-0.151D-01 0.378D-01 0.984D+00
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=3.64D-06 MaxDP=5.68D-05 DE=-3.35D-09 OVMax= 6.65D-05
Cycle 11 Pass 1 IDiag 1:
E= -15.1501501874220 Delta-E= -0.000000000811 Rises=F Damp=F
DIIS: error= 4.43D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -15.1501501874220 IErMin=11 ErrMin= 4.43D-07
ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03
Coeff-Com: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01
Coeff: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03
Coeff: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=2.49D-07 MaxDP=3.73D-06 DE=-8.11D-10 OVMax= 5.51D-06
Cycle 12 Pass 1 IDiag 1:
E= -15.1501501874367 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.31D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -15.1501501874367 IErMin=12 ErrMin= 1.31D-07
ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 3.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04
Coeff-Com: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01
Coeff: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04
Coeff: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=1.49D-07 MaxDP=2.26D-06 DE=-1.47D-11 OVMax= 2.87D-06
Cycle 13 Pass 1 IDiag 1:
E= -15.1501501874378 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 3.37D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -15.1501501874378 IErMin=13 ErrMin= 3.37D-08
ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 3.17D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04
Coeff-Com: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01
Coeff-Com: 0.109D+01
Coeff: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04
Coeff: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01
Coeff: 0.109D+01
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=3.23D-08 MaxDP=4.79D-07 DE=-1.14D-12 OVMax= 5.77D-07
Cycle 14 Pass 1 IDiag 1:
E= -15.1501501874379 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.05D-09 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -15.1501501874379 IErMin=14 ErrMin= 3.05D-09
ErrMax= 3.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-16 BMatP= 2.27D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05
Coeff-Com: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02
Coeff-Com: -0.815D-01 0.109D+01
Coeff: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05
Coeff: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02
Coeff: -0.815D-01 0.109D+01
Gap= 0.096 Goal= None Shift= 0.000
RMSDP=1.72D-09 MaxDP=2.42D-08 DE=-6.75D-14 OVMax= 4.55D-08
SCF Done: E(ROHF) = -15.1501501874 A.U. after 14 cycles
NFock= 14 Conv=0.17D-08 -V/T= 2.0006
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.514107758498D+01 PE=-3.791723072720D+01 EE= 6.050844978558D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 9.5
(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.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 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 2.65D-04
Largest core mixing into a valence orbital is 8.48D-05
Largest valence mixing into a core orbital is 2.90D-04
Largest core mixing into a valence orbital is 7.46D-05
Range of M.O.s used for correlation: 2 32
NBasis= 32 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 31 NOA= 2 NOB= 1 NVA= 29 NVB= 30
Singles contribution to E2= -0.1425333643D-03
Leave Link 801 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 13421587836
LASXX= 7618 LTotXX= 7618 LenRXX= 7618
LTotAB= 8839 MaxLAS= 36890 LenRXY= 36890
NonZer= 39680 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 765404
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 13421587836
LASXX= 3896 LTotXX= 3896 LenRXX= 18445
LTotAB= 3870 MaxLAS= 18445 LenRXY= 3870
NonZer= 19840 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 743211
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8392159331D-03 E2= -0.1260017677D-02
alpha-beta T2 = 0.1322472452D-01 E2= -0.2722760910D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007089767D+01
E2 = -0.2863016014D-01 EUMP2 = -0.15178780347581D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15150150187D+02 E(PMP2)= -0.15178780348D+02
Leave Link 804 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 2.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130.
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= 528 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)= 0.79669999D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 3.5560245D-03 conv= 1.00D-05.
RLE energy= -0.0282353518
E3= -0.75629522D-02 EROMP3= -0.15186343300D+02
E4(SDQ)= -0.21202769D-02 ROMP4(SDQ)= -0.15188463577D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28229668E-01 E(Corr)= -15.178379856
NORM(A)= 0.10068541D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 6.2036432D-02 conv= 1.00D-05.
RLE energy= -0.0288663711
DE(Corr)= -0.35691416E-01 E(CORR)= -15.185841603 Delta=-7.46D-03
NORM(A)= 0.10072009D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.8920106D-02 conv= 1.00D-05.
RLE energy= -0.0306006895
DE(Corr)= -0.35883228E-01 E(CORR)= -15.186033416 Delta=-1.92D-04
NORM(A)= 0.10083130D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.9605645D-02 conv= 1.00D-05.
RLE energy= -0.0062319833
DE(Corr)= -0.36469258E-01 E(CORR)= -15.186619445 Delta=-5.86D-04
NORM(A)= 0.10067691D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.7817136D-01 conv= 1.00D-05.
RLE energy= -0.0384832155
DE(Corr)= -0.27721155E-01 E(CORR)= -15.177871342 Delta= 8.75D-03
NORM(A)= 0.10162819D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.6451810D-03 conv= 1.00D-05.
RLE energy= -0.0395723111
DE(Corr)= -0.39258680E-01 E(CORR)= -15.189408868 Delta=-1.15D-02
NORM(A)= 0.10170710D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.2620261D-04 conv= 1.00D-05.
RLE energy= -0.0395164257
DE(Corr)= -0.39559823E-01 E(CORR)= -15.189710010 Delta=-3.01D-04
NORM(A)= 0.10169517D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.7784147D-04 conv= 1.00D-05.
RLE energy= -0.0395592052
DE(Corr)= -0.39535150E-01 E(CORR)= -15.189685337 Delta= 2.47D-05
NORM(A)= 0.10170391D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 8.0190902D-05 conv= 1.00D-05.
RLE energy= -0.0395485902
DE(Corr)= -0.39554524E-01 E(CORR)= -15.189704711 Delta=-1.94D-05
NORM(A)= 0.10170168D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.2018083D-05 conv= 1.00D-05.
RLE energy= -0.0395507134
DE(Corr)= -0.39549763E-01 E(CORR)= -15.189699951 Delta= 4.76D-06
NORM(A)= 0.10170210D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 9.3841775D-06 conv= 1.00D-05.
RLE energy= -0.0395506887
DE(Corr)= -0.39550716E-01 E(CORR)= -15.189700903 Delta=-9.52D-07
NORM(A)= 0.10170208D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.1032093D-06 conv= 1.00D-05.
RLE energy= -0.0395506951
DE(Corr)= -0.39550684E-01 E(CORR)= -15.189700871 Delta= 3.21D-08
NORM(A)= 0.10170208D+01
CI/CC converged in 12 iterations to DelEn= 3.21D-08 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05
Largest amplitude= 3.32D-02
Time for triples= 65.12 seconds.
T4(CCSD)= -0.44244919D-03
T5(CCSD)= -0.44375243D-05
CCSD(T)= -0.15190147758D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 17:56:42 2019, MaxMem= 13421772800 cpu: 139.8
(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) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
The electronic state is 2-SG.
Alpha occ. eigenvalues -- -4.71785 -0.48299 -0.31031
Alpha virt. eigenvalues -- 0.01887 0.01887 0.02848 0.04153 0.07141
Alpha virt. eigenvalues -- 0.07141 0.11105 0.17171 0.18757 0.18757
Alpha virt. eigenvalues -- 0.19363 0.19363 0.29559 0.34642 0.34642
Alpha virt. eigenvalues -- 0.36503 0.42908 0.51750 0.51750 0.68550
Alpha virt. eigenvalues -- 0.75129 0.75129 0.79653 0.79653 1.13664
Alpha virt. eigenvalues -- 1.32966 1.99335 1.99335 2.33433
Molecular Orbital Coefficients:
1 2 3 4 5
O O O V V
Eigenvalues -- -4.71785 -0.48299 -0.31031 0.01887 0.01887
1 1 Be 1S 0.99853 -0.12104 -0.12886 0.00000 0.00000
2 2S 0.01457 0.31112 0.36296 0.00000 0.00000
3 3S -0.00909 0.25784 0.45521 0.00000 0.00000
4 4S 0.00034 0.02520 0.00134 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13264
6 5PY 0.00000 0.00000 0.00000 0.13264 0.00000
7 5PZ 0.00110 -0.27028 0.43785 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09514
9 6PY 0.00000 0.00000 0.00000 0.09514 0.00000
10 6PZ 0.00084 -0.10810 0.25026 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.91367
12 7PY 0.00000 0.00000 0.00000 0.91367 0.00000
13 7PZ 0.00068 -0.01154 0.00137 0.00000 0.00000
14 8D 0 0.00003 0.04019 0.01801 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00346
16 8D-1 0.00000 0.00000 0.00000 0.00346 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 -0.00061 0.02874 0.01237 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01587
21 9D-1 0.00000 0.00000 0.00000 0.01587 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 2 H 1S 0.00174 0.40588 -0.12180 0.00000 0.00000
25 2S 0.00137 0.10025 -0.07712 0.00000 0.00000
26 3S 0.00286 -0.07123 0.00040 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00445
28 4PY 0.00000 0.00000 0.00000 0.00445 0.00000
29 4PZ 0.00132 0.02226 -0.00473 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.01091
31 5PY 0.00000 0.00000 0.00000 0.01091 0.00000
32 5PZ -0.00054 -0.04498 0.01499 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.02848 0.04153 0.07141 0.07141 0.11105
1 1 Be 1S -0.01044 0.05362 0.00000 0.00000 0.02162
2 2S 0.01358 -0.01860 0.00000 0.00000 -0.08513
3 3S -0.47663 -0.60246 0.00000 0.00000 -2.64358
4 4S -1.93191 1.98990 0.00000 0.00000 -3.49905
5 5PX 0.00000 0.00000 0.29588 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.29588 0.00000
7 5PZ -0.01565 -0.04683 0.00000 0.00000 0.18688
8 6PX 0.00000 0.00000 0.93510 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.93510 0.00000
10 6PZ 0.34606 -0.40390 0.00000 0.00000 1.45643
11 7PX 0.00000 0.00000 -0.66804 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.66804 0.00000
13 7PZ 1.38660 0.30871 0.00000 0.00000 1.12100
14 8D 0 0.00248 0.00252 0.00000 0.00000 -0.04375
15 8D+1 0.00000 0.00000 -0.00625 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.00625 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 -0.11955 0.05880 0.00000 0.00000 -0.34650
20 9D+1 0.00000 0.00000 -0.02971 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.02971 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 2 H 1S 0.02632 0.00137 0.00000 0.00000 -0.08818
25 2S 0.27275 -0.11090 0.00000 0.00000 0.84746
26 3S 2.07796 -0.91055 0.00000 0.00000 6.09795
27 4PX 0.00000 0.00000 0.01518 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.01518 0.00000
29 4PZ 0.00158 -0.00409 0.00000 0.00000 -0.01398
30 5PX 0.00000 0.00000 -0.07296 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 -0.07296 0.00000
32 5PZ 0.05582 0.00226 0.00000 0.00000 0.27492
11 12 13 14 15
V V V V V
Eigenvalues -- 0.17171 0.18757 0.18757 0.19363 0.19363
1 1 Be 1S 0.01288 0.00000 0.00000 0.00000 0.00000
2 2S -0.06338 0.00000 0.00000 0.00000 0.00000
3 3S -0.29825 0.00000 0.00000 0.00000 0.00000
4 4S 0.48478 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.01527 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.01527 0.00000 0.00000
7 5PZ 0.05324 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.17979 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.17979 0.00000 0.00000
10 6PZ 0.27711 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.02206 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.02206 0.00000 0.00000
13 7PZ -0.23980 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.02969 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00604 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00604 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.05867 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.05867
19 9D 0 0.97313 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 1.13814 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.13814 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 1.02774 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.02774
24 2 H 1S 0.13561 0.00000 0.00000 0.00000 0.00000
25 2S 0.09738 0.00000 0.00000 0.00000 0.00000
26 3S -0.43443 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 -0.02901 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 -0.02901 0.00000 0.00000
29 4PZ 0.00324 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00000 0.27245 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.27245 0.00000 0.00000
32 5PZ 0.13308 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.29559 0.34642 0.34642 0.36503 0.42908
1 1 Be 1S 0.00722 0.00000 0.00000 0.10322 -0.11098
2 2S -0.36259 0.00000 0.00000 -0.94858 -0.89496
3 3S -4.10260 0.00000 0.00000 4.21705 3.47344
4 4S -2.67881 0.00000 0.00000 0.82720 0.22485
5 5PX 0.00000 0.00000 -0.97615 0.00000 0.00000
6 5PY 0.00000 -0.97615 0.00000 0.00000 0.00000
7 5PZ -0.30693 0.00000 0.00000 -0.27203 -0.85352
8 6PX 0.00000 0.00000 1.41903 0.00000 0.00000
9 6PY 0.00000 1.41903 0.00000 0.00000 0.00000
10 6PZ 4.05530 0.00000 0.00000 -1.15752 -1.48339
11 7PX 0.00000 0.00000 -0.34501 0.00000 0.00000
12 7PY 0.00000 -0.34501 0.00000 0.00000 0.00000
13 7PZ 0.40996 0.00000 0.00000 -0.50460 -0.22199
14 8D 0 -0.09164 0.00000 0.00000 0.12177 -0.13938
15 8D+1 0.00000 0.00000 -0.08150 0.00000 0.00000
16 8D-1 0.00000 -0.08150 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 9D 0 -1.43233 0.00000 0.00000 0.18100 1.25202
20 9D+1 0.00000 0.00000 -0.29337 0.00000 0.00000
21 9D-1 0.00000 -0.29337 0.00000 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 2 H 1S 0.06869 0.00000 0.00000 0.02037 -0.10759
25 2S 3.55764 0.00000 0.00000 -1.43436 -2.71763
26 3S 4.80373 0.00000 0.00000 -3.09813 -1.25319
27 4PX 0.00000 0.00000 0.01237 0.00000 0.00000
28 4PY 0.00000 0.01237 0.00000 0.00000 0.00000
29 4PZ 0.03579 0.00000 0.00000 0.00451 0.00094
30 5PX 0.00000 0.00000 -0.75656 0.00000 0.00000
31 5PY 0.00000 -0.75656 0.00000 0.00000 0.00000
32 5PZ 0.22691 0.00000 0.00000 -1.10748 0.58615
21 22 23 24 25
V V V V V
Eigenvalues -- 0.51750 0.51750 0.68550 0.75129 0.75129
1 1 Be 1S 0.00000 0.00000 0.05425 0.00000 0.00000
2 2S 0.00000 0.00000 0.71776 0.00000 0.00000
3 3S 0.00000 0.00000 -2.16572 0.00000 0.00000
4 4S 0.00000 0.00000 -0.00732 0.00000 0.00000
5 5PX 0.00000 -0.82876 0.00000 0.00000 0.00000
6 5PY -0.82876 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.07280 0.00000 0.00000
8 6PX 0.00000 -0.46099 0.00000 0.00000 0.00000
9 6PY -0.46099 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 1.55396 0.00000 0.00000
11 7PX 0.00000 -0.00115 0.00000 0.00000 0.00000
12 7PY -0.00115 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.05068 0.00000 0.00000
14 8D 0 0.00000 0.00000 -1.01696 0.00000 0.00000
15 8D+1 0.00000 -0.05509 0.00000 0.00000 0.00000
16 8D-1 -0.05509 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 1.14946 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.14946
19 9D 0 0.00000 0.00000 -0.33086 0.00000 0.00000
20 9D+1 0.00000 0.86618 0.00000 0.00000 0.00000
21 9D-1 0.86618 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.51811 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.51811
24 2 H 1S 0.00000 0.00000 -0.35614 0.00000 0.00000
25 2S 0.00000 0.00000 2.36840 0.00000 0.00000
26 3S 0.00000 0.00000 0.40282 0.00000 0.00000
27 4PX 0.00000 -0.04111 0.00000 0.00000 0.00000
28 4PY -0.04111 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.10946 0.00000 0.00000
30 5PX 0.00000 1.73851 0.00000 0.00000 0.00000
31 5PY 1.73851 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 -0.65243 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.79653 0.79653 1.13664 1.32966 1.99335
1 1 Be 1S 0.00000 0.00000 -0.42749 -0.09487 0.00000
2 2S 0.00000 0.00000 -3.24638 0.00420 0.00000
3 3S 0.00000 0.00000 -4.43094 -2.71285 0.00000
4 4S 0.00000 0.00000 -1.34262 -0.70744 0.00000
5 5PX 0.00000 -0.30414 0.00000 0.00000 -0.04833
6 5PY -0.30414 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 1.93669 -0.23410 0.00000
8 6PX 0.00000 -0.41293 0.00000 0.00000 0.36218
9 6PY -0.41293 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 2.74876 1.93240 0.00000
11 7PX 0.00000 0.04693 0.00000 0.00000 -0.04464
12 7PY 0.04693 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.28252 0.14235 0.00000
14 8D 0 0.00000 0.00000 -0.57800 0.85317 0.00000
15 8D+1 0.00000 1.28007 0.00000 0.00000 0.28379
16 8D-1 1.28007 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 9D 0 0.00000 0.00000 -0.52860 -0.94543 0.00000
20 9D+1 0.00000 -0.10007 0.00000 0.00000 -0.35279
21 9D-1 -0.10007 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 -0.20082 -1.81318 0.00000
25 2S 0.00000 0.00000 6.80408 3.73402 0.00000
26 3S 0.00000 0.00000 3.03317 1.49751 0.00000
27 4PX 0.00000 -0.01586 0.00000 0.00000 1.22003
28 4PY -0.01586 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.15660 0.10579 0.00000
30 5PX 0.00000 0.97239 0.00000 0.00000 -0.81408
31 5PY 0.97239 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 2.97316 0.25482 0.00000
31 32
V V
Eigenvalues -- 1.99335 2.33433
1 1 Be 1S 0.00000 -0.14320
2 2S 0.00000 -1.70121
3 3S 0.00000 -1.42740
4 4S 0.00000 -0.12263
5 5PX 0.00000 0.00000
6 5PY -0.04833 0.00000
7 5PZ 0.00000 1.62567
8 6PX 0.00000 0.00000
9 6PY 0.36218 0.00000
10 6PZ 0.00000 0.95262
11 7PX 0.00000 0.00000
12 7PY -0.04464 0.00000
13 7PZ 0.00000 -0.00572
14 8D 0 0.00000 -0.82547
15 8D+1 0.00000 0.00000
16 8D-1 0.28379 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000
19 9D 0 0.00000 -0.24282
20 9D+1 0.00000 0.00000
21 9D-1 -0.35279 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000
24 2 H 1S 0.00000 0.59629
25 2S 0.00000 3.01166
26 3S 0.00000 0.37189
27 4PX 0.00000 0.00000
28 4PY 1.22003 0.00000
29 4PZ 0.00000 1.39716
30 5PX 0.00000 0.00000
31 5PY -0.81408 0.00000
32 5PZ 0.00000 0.51599
Alpha Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.02831
2 2S -0.06988 0.22875
3 3S -0.09894 0.24531 0.27378
4 4S -0.00288 0.00833 0.00710 0.00064
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 -0.02261 0.07485 0.12961 -0.00622 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 -0.01832 0.05722 0.08604 -0.00239 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 0.00189 -0.00308 -0.00236 -0.00029 0.00000
14 8D 0 -0.00715 0.01904 0.01856 0.00104 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 9D 0 -0.00569 0.01342 0.01305 0.00074 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S -0.03170 0.08209 0.04919 0.01006 0.00000
25 2S -0.00083 0.00322 -0.00927 0.00242 0.00000
26 3S 0.01143 -0.02197 -0.01821 -0.00179 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00077 0.00523 0.00358 0.00055 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00298 -0.00856 -0.00477 -0.00111 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.26477
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.13880 0.00000 0.00000 0.07432
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 0.00372 0.00000 0.00000 0.00159
14 8D 0 0.00000 -0.00297 0.00000 0.00000 0.00016
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 9D 0 0.00000 -0.00235 0.00000 0.00000 -0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 -0.16303 0.00000 0.00000 -0.07436
25 2S 0.00000 -0.06086 0.00000 0.00000 -0.03014
26 3S 0.00000 0.01943 0.00000 0.00000 0.00780
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 -0.00808 0.00000 0.00000 -0.00359
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.01872 0.00000 0.00000 0.00861
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00014
14 8D 0 0.00000 0.00000 -0.00044 0.00194
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 9D 0 0.00000 0.00000 -0.00031 0.00138 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 -0.00485 0.01412 0.00000
25 2S 0.00000 0.00000 -0.00126 0.00264 0.00000
26 3S 0.00000 0.00000 0.00082 -0.00286 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00026 0.00081 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00054 -0.00154 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 9D 0 0.00000 0.00000 0.00000 0.00098
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 0.00000 0.01016 0.00000
25 2S 0.00000 0.00000 0.00000 0.00193 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00204 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00058 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00111 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00000 0.17958
25 2S 0.00000 0.00000 0.00000 0.05008 0.01600
26 3S 0.00000 0.00000 0.00000 -0.02896 -0.00717
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00961 0.00260
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.02008 -0.00567
26 27 28 29 30
26 3S 0.00508
27 4PX 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000
29 4PZ -0.00158 0.00000 0.00000 0.00052
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00321 0.00000 0.00000 -0.00107 0.00000
31 32
31 5PY 0.00000
32 5PZ 0.00000 0.00225
Beta Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.01171
2 2S -0.02311 0.09701
3 3S -0.04028 0.08009 0.06657
4 4S -0.00271 0.00784 0.00649 0.00063
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 0.03382 -0.08407 -0.06970 -0.00681 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 0.01393 -0.03362 -0.02788 -0.00272 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 0.00207 -0.00358 -0.00298 -0.00029 0.00000
14 8D 0 -0.00483 0.01250 0.01036 0.00101 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 9D 0 -0.00409 0.00893 0.00742 0.00072 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S -0.04739 0.12630 0.10464 0.01023 0.00000
25 2S -0.01077 0.03121 0.02584 0.00253 0.00000
26 3S 0.01148 -0.02212 -0.01839 -0.00179 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00138 0.00694 0.00573 0.00056 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00491 -0.01400 -0.01159 -0.00113 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.07305
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.02922 0.00000 0.00000 0.01169
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 0.00312 0.00000 0.00000 0.00125
14 8D 0 0.00000 -0.01086 0.00000 0.00000 -0.00434
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 9D 0 0.00000 -0.00777 0.00000 0.00000 -0.00311
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 -0.10970 0.00000 0.00000 -0.04388
25 2S 0.00000 -0.02709 0.00000 0.00000 -0.01084
26 3S 0.00000 0.01926 0.00000 0.00000 0.00770
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 -0.00601 0.00000 0.00000 -0.00241
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.01216 0.00000 0.00000 0.00486
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00013
14 8D 0 0.00000 0.00000 -0.00046 0.00162
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 9D 0 0.00000 0.00000 -0.00033 0.00116 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 -0.00468 0.01631 0.00000
25 2S 0.00000 0.00000 -0.00116 0.00403 0.00000
26 3S 0.00000 0.00000 0.00082 -0.00286 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00026 0.00089 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00052 -0.00181 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 9D 0 0.00000 0.00000 0.00000 0.00083
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 0.00000 0.01166 0.00000
25 2S 0.00000 0.00000 0.00000 0.00288 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00205 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00064 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00129 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00000 0.16474
25 2S 0.00000 0.00000 0.00000 0.04069 0.01005
26 3S 0.00000 0.00000 0.00000 -0.02891 -0.00714
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00904 0.00223
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.01826 -0.00451
26 27 28 29 30
26 3S 0.00508
27 4PX 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000
29 4PZ -0.00158 0.00000 0.00000 0.00050
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00320 0.00000 0.00000 -0.00100 0.00000
31 32
31 5PY 0.00000
32 5PZ 0.00000 0.00202
Full Mulliken population analysis:
1 2 3 4 5
1 1 Be 1S 2.04002
2 2S -0.01549 0.32575
3 3S -0.02313 0.26604 0.34035
4 4S -0.00040 0.00737 0.01067 0.00127
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S -0.00370 0.07426 0.05117 0.00395 0.00000
25 2S -0.00151 0.02135 0.01163 0.00247 0.00000
26 3S 0.00193 -0.02250 -0.02957 -0.00319 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00016 0.00289 0.00081 0.00002 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00180 -0.01399 -0.00612 -0.00023 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.33782
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.09929 0.00000 0.00000 0.08601
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 0.00090 0.00000 0.00000 0.00138
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.13548 0.00000 0.00000 0.04386
25 2S 0.00000 0.04065 0.00000 0.00000 0.02405
26 3S 0.00000 -0.00473 0.00000 0.00000 -0.00513
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00387 0.00000 0.00000 -0.00024
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 -0.00177 0.00000 0.00000 0.00376
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00027
14 8D 0 0.00000 0.00000 0.00000 0.00355
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 9D 0 0.00000 0.00000 0.00000 0.00125 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 0.00079 0.01536 0.00000
25 2S 0.00000 0.00000 0.00050 0.00149 0.00000
26 3S 0.00000 0.00000 -0.00054 -0.00011 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00001 0.00012 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00018 0.00079 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 9D 0 0.00000 0.00000 0.00000 0.00181
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 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 2 H 1S 0.00000 0.00000 0.00000 0.00555 0.00000
25 2S 0.00000 0.00000 0.00000 0.00139 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00031 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 -0.00016 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00109 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00000 0.34432
25 2S 0.00000 0.00000 0.00000 0.06217 0.02605
26 3S 0.00000 0.00000 0.00000 -0.01757 -0.01012
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.01016
27 4PX 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00102
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000
31 32
31 5PY 0.00000
32 5PZ 0.00000 0.00427
Gross orbital populations:
Total Alpha Beta Spin
1 1 Be 1S 1.99936 1.00003 0.99934 0.00069
2 2S 0.64569 0.43744 0.20825 0.22918
3 3S 0.62185 0.45715 0.16470 0.29245
4 4S 0.02193 0.01127 0.01066 0.00061
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.61151 0.45517 0.15635 0.29882
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.25297 0.20206 0.05091 0.15116
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00346 0.00188 0.00159 0.00029
14 8D 0 0.02247 0.01071 0.01176 -0.00105
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 0.01063 0.00508 0.00555 -0.00047
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 2 H 1S 0.71565 0.36987 0.34579 0.02408
25 2S 0.18012 0.08904 0.09108 -0.00204
26 3S -0.08167 -0.04077 -0.04090 0.00013
27 4PX 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00720 0.00358 0.00362 -0.00004
30 5PX 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000
32 5PZ -0.01119 -0.00249 -0.00870 0.00620
Condensed to atoms (all electrons):
1 2
1 Be 3.832598 0.357283
2 H 0.357283 0.452836
Atomic-Atomic Spin Densities.
1 2
1 Be 0.977084 -0.005420
2 H -0.005420 0.033757
Mulliken charges and spin densities:
1 2
1 Be -0.189881 0.971664
2 H 0.189881 0.028336
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): <R**2>= 23.4697
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.2830 Tot= 0.2830
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.5946 YY= -6.5946 ZZ= -11.4395
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.6150 YY= 1.6150 ZZ= -3.2299
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -5.8320 XYY= 0.0000
XXY= 0.0000 XXZ= -1.0582 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.0582 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -12.4542 YYYY= -12.4542 ZZZZ= -44.4607 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.1514 XXZZ= -9.2526 YYZZ= -9.2526
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.575157976226D+00 E-N=-3.791723071961D+01 KE= 1.514107758498D+01
Symmetry A1 KE= 1.514107758498D+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 -4.717855 6.779312
2 O -0.482993 0.552807
3 O -0.310305 0.476840
4 V 0.018867 0.049923
5 V 0.018867 0.049923
6 V 0.028480 0.031889
7 V 0.041534 0.075734
8 V 0.071413 0.230408
9 V 0.071413 0.230408
10 V 0.111049 0.136857
11 V 0.171714 0.235926
12 V 0.187567 0.213542
13 V 0.187567 0.213542
14 V 0.193633 0.219034
15 V 0.193633 0.219034
16 V 0.295589 0.416996
17 V 0.346424 0.716585
18 V 0.346424 0.716585
19 V 0.365029 0.704042
20 V 0.429084 0.741123
21 V 0.517497 0.707144
22 V 0.517497 0.707144
23 V 0.685495 0.941643
24 V 0.751290 0.952237
25 V 0.751290 0.952237
26 V 0.796530 1.005590
27 V 0.796530 1.005590
28 V 1.136640 1.755459
29 V 1.329659 2.082413
30 V 1.993349 2.278441
31 V 1.993349 2.278441
32 V 2.334334 2.904726
Total kinetic energy from orbitals= 1.561791770290D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Be(9) 0.26945 -169.32350 -60.41883 -56.48024
2 H(1) 0.01358 60.68810 21.65502 20.24337
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.057260 -0.057260 0.114520
2 Atom -0.011342 -0.011342 0.022683
--------------------------------------------------------
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 -0.0573 4.295 1.533 1.433 1.0000 0.0000 0.0000
1 Be(9) Bbb -0.0573 4.295 1.533 1.433 0.0000 1.0000 0.0000
Bcc 0.1145 -8.590 -3.065 -2.865 0.0000 0.0000 1.0000
Baa -0.0113 -6.051 -2.159 -2.018 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0113 -6.051 -2.159 -2.018 0.0000 1.0000 0.0000
Bcc 0.0227 12.103 4.319 4.037 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Be1H1(2)\LOOS\04-Apr-
2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34
380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1501502\MP2=-15.178
7803\MP3=-15.1863433\PUHF=-15.1501502\PMP2-0=-15.1787803\MP4SDQ=-15.18
84636\CCSD=-15.1897009\CCSD(T)=-15.1901478\RMSD=1.717e-09\PG=C*V [C*(H
1Be1)]\\@
WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS.
WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO...
AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY
Job cpu time: 0 days 0 hours 3 minutes 0.9 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 17:56:43 2019.
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