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srDFT_G2/Ref/Molecules/g09/VDZ/LiH.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=LiH.inp
Output=LiH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Li
H 1 R
Variables:
R 1.61453
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= 7 1
AtmWgt= 7.0160045 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.7928460
AtZNuc= 3.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.614530
---------------------------------------------------------------------
Stoichiometry HLi
Framework group C*V[C*(HLi)]
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 3 0 0.000000 0.000000 0.403632
2 1 0 0.000000 0.000000 -1.210897
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
Leave Link 202 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 27 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051
0.1469000000D+04 0.7665304626D-03
0.2205000000D+03 0.5896079782D-02
0.5026000000D+02 0.2969223791D-01
0.1424000000D+02 0.1092653906D+00
0.4581000000D+01 0.2830626900D+00
0.1580000000D+01 0.4538602439D+00
0.5640000000D+00 0.2765436939D+00
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051
0.5026000000D+02 -0.7695385461D-04
0.1424000000D+02 -0.1087444359D-02
0.4581000000D+01 -0.8649382003D-02
0.1580000000D+01 -0.4703338032D-01
0.5640000000D+00 -0.1754143293D+00
0.7345000000D-01 0.1083711467D+01
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051
0.2805000000D-01 0.1000000000D+01
Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.762754751051
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051
0.2403000000D-01 0.1000000000D+01
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.762754751051
0.1239000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.288264253153
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.288264253153
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.288264253153
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 39 primitive gaussians, 20 cartesian basis functions
2 alpha electrons 2 beta electrons
nuclear repulsion energy 0.9832780444 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -8.03659501417591
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:00:33 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=868312.
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
LenX= 33522678 LenY= 33521796
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.95916214514664
DIIS: error= 2.93D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.95916214514664 IErMin= 1 ErrMin= 2.93D-02
ErrMax= 2.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02
IDIUse=3 WtCom= 7.07D-01 WtEn= 2.93D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.263 Goal= None Shift= 0.000
GapD= 0.263 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.62D-03 MaxDP=9.83D-02 OVMax= 1.10D-01
Cycle 2 Pass 1 IDiag 1:
E= -7.97033571693368 Delta-E= -0.011173571787 Rises=F Damp=T
DIIS: error= 1.51D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.97033571693368 IErMin= 2 ErrMin= 1.51D-02
ErrMax= 1.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 1.05D-02
IDIUse=3 WtCom= 8.49D-01 WtEn= 1.51D-01
Coeff-Com: -0.118D+01 0.218D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.101D+01 0.201D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=4.73D-03 MaxDP=5.70D-02 DE=-1.12D-02 OVMax= 2.34D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.98358924588269 Delta-E= -0.013253528949 Rises=F Damp=F
DIIS: error= 1.08D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.98358924588269 IErMin= 3 ErrMin= 1.08D-03
ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.14D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02
Coeff-Com: 0.550D+00-0.102D+01 0.147D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.545D+00-0.101D+01 0.147D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=5.41D-04 MaxDP=3.50D-03 DE=-1.33D-02 OVMax= 1.16D-02
Cycle 4 Pass 1 IDiag 1:
E= -7.98367577643759 Delta-E= -0.000086530555 Rises=F Damp=F
DIIS: error= 3.29D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.98367577643759 IErMin= 4 ErrMin= 3.29D-04
ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-07 BMatP= 1.01D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
Coeff-Com: -0.270D+00 0.508D+00-0.104D+01 0.180D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.269D+00 0.507D+00-0.103D+01 0.180D+01
Gap= 0.301 Goal= None Shift= 0.000
RMSDP=2.17D-04 MaxDP=2.00D-03 DE=-8.65D-05 OVMax= 4.99D-03
Cycle 5 Pass 1 IDiag 1:
E= -7.98368336598803 Delta-E= -0.000007589550 Rises=F Damp=F
DIIS: error= 5.03D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.98368336598803 IErMin= 5 ErrMin= 5.03D-05
ErrMax= 5.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 7.00D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01
Coeff: 0.626D-02-0.139D-01 0.125D+00-0.282D+00 0.116D+01
Gap= 0.301 Goal= None Shift= 0.000
RMSDP=3.29D-05 MaxDP=2.09D-04 DE=-7.59D-06 OVMax= 4.37D-04
Cycle 6 Pass 1 IDiag 1:
E= -7.98368349482134 Delta-E= -0.000000128833 Rises=F Damp=F
DIIS: error= 4.41D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.98368349482134 IErMin= 6 ErrMin= 4.41D-06
ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 2.54D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01
Coeff: -0.144D-02 0.296D-02-0.206D-01 0.325D-01-0.211D+00 0.120D+01
Gap= 0.301 Goal= None Shift= 0.000
RMSDP=3.95D-06 MaxDP=2.74D-05 DE=-1.29D-07 OVMax= 6.75D-05
Cycle 7 Pass 1 IDiag 1:
E= -7.98368349651700 Delta-E= -0.000000001696 Rises=F Damp=F
DIIS: error= 6.84D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.98368349651700 IErMin= 7 ErrMin= 6.84D-07
ErrMax= 6.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 2.11D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00
Coeff-Com: 0.144D+01
Coeff: 0.360D-03-0.773D-03 0.738D-02-0.103D-01 0.786D-01-0.511D+00
Coeff: 0.144D+01
Gap= 0.301 Goal= None Shift= 0.000
RMSDP=6.73D-07 MaxDP=4.07D-06 DE=-1.70D-09 OVMax= 8.62D-06
Cycle 8 Pass 1 IDiag 1:
E= -7.98368349654583 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 9.59D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.98368349654583 IErMin= 8 ErrMin= 9.59D-08
ErrMax= 9.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-14 BMatP= 4.10D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01
Coeff-Com: -0.120D-02 0.101D+01
Coeff: 0.630D-04-0.125D-03 0.427D-03-0.881D-03 0.367D-02-0.136D-01
Coeff: -0.120D-02 0.101D+01
Gap= 0.301 Goal= None Shift= 0.000
RMSDP=5.26D-08 MaxDP=4.30D-07 DE=-2.88D-11 OVMax= 1.17D-06
Cycle 9 Pass 1 IDiag 1:
E= -7.98368349654653 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.22D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -7.98368349654653 IErMin= 9 ErrMin= 1.22D-08
ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-15 BMatP= 8.38D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02
Coeff-Com: 0.848D-02-0.135D+00 0.113D+01
Coeff: -0.624D-06 0.130D-05 0.116D-04-0.123D-04 0.220D-03-0.135D-02
Coeff: 0.848D-02-0.135D+00 0.113D+01
Gap= 0.301 Goal= None Shift= 0.000
RMSDP=8.82D-09 MaxDP=5.16D-08 DE=-7.03D-13 OVMax= 1.69D-07
SCF Done: E(ROHF) = -7.98368349655 A.U. after 9 cycles
NFock= 9 Conv=0.88D-08 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:00:33 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= 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.95D-04
Largest core mixing into a valence orbital is 9.30D-05
Largest valence mixing into a core orbital is 2.95D-04
Largest core mixing into a valence orbital is 9.30D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17
Singles contribution to E2= -0.1958638665D-17
Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33384192
LASXX= 729 LTotXX= 729 LenRXX= 729
LTotAB= 939 MaxLAS= 3780 LenRXY= 3780
NonZer= 4212 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725405
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 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.
ModeAB= 2 MOrb= 1 LenV= 33384192
LASXX= 729 LTotXX= 729 LenRXX= 729
LTotAB= 825 MaxLAS= 3780 LenRXY= 3780
NonZer= 4212 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725405
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1006355349D+01
E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01
Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=840442.
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= 190 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= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61198082D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05.
RLE energy= -0.0221458804
E3= -0.58338235D-02 EROMP3= -0.80119455845D+01
E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762
NORM(A)= 0.10061510D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05.
RLE energy= -0.0229736134
DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03
NORM(A)= 0.10066632D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05.
RLE energy= -0.0240418098
DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04
NORM(A)= 0.10074285D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05.
RLE energy= -0.0345730683
DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04
NORM(A)= 0.10183869D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05.
RLE energy= -0.0285772986
DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03
NORM(A)= 0.10115366D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05.
RLE energy= -0.0307615831
DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03
NORM(A)= 0.10140482D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05.
RLE energy= -0.0307355991
DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04
NORM(A)= 0.10139933D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05.
RLE energy= -0.0307338098
DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05
NORM(A)= 0.10139901D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05.
RLE energy= -0.0307353718
DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07
NORM(A)= 0.10139938D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05.
RLE energy= -0.0307353918
DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07
NORM(A)= 0.10139939D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05.
RLE energy= -0.0307353810
DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08
NORM(A)= 0.10139938D+01
CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05
Largest amplitude= 5.38D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.80144188869D+01
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -2.45201 -0.29939
Alpha virt. eigenvalues -- 0.00132 0.04258 0.04258 0.10060 0.15225
Alpha virt. eigenvalues -- 0.17808 0.17808 0.28449 0.36319 0.36319
Alpha virt. eigenvalues -- 0.36640 0.36640 0.58117 0.92055 1.78276
Alpha virt. eigenvalues -- 1.78276 1.95293
Molecular Orbital Coefficients:
1 2 3 4 5
O O V V V
Eigenvalues -- -2.45201 -0.29939 0.00132 0.04258 0.04258
1 1 Li 1S 0.99822 -0.11327 -0.10951 0.00000 0.00000
2 2S 0.00286 0.28977 -0.05392 0.00000 0.00000
3 3S -0.00474 0.11161 0.81924 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.08337 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.08337
6 4PZ 0.01373 -0.27394 0.20454 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.94381 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.94381
9 5PZ -0.00275 -0.01017 0.49134 0.00000 0.00000
10 6D 0 -0.00472 0.05551 0.03507 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.05310 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.05310
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00348 0.39258 -0.06855 0.00000 0.00000
16 2S 0.01257 0.25063 -0.09326 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00747 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00747
19 3PZ 0.00174 0.01277 -0.00069 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.10060 0.15225 0.17808 0.17808 0.28449
1 1 Li 1S 0.02369 0.00040 0.00000 0.00000 0.02495
2 2S -0.04104 -1.53619 0.00000 0.00000 0.97910
3 3S -0.69381 1.61320 0.00000 0.00000 -0.43576
4 4PX 0.00000 0.00000 0.00000 1.26904 0.00000
5 4PY 0.00000 0.00000 1.26904 0.00000 0.00000
6 4PZ -0.34100 -0.77157 0.00000 0.00000 -0.80971
7 5PX 0.00000 0.00000 0.00000 -0.86749 0.00000
8 5PY 0.00000 0.00000 -0.86749 0.00000 0.00000
9 5PZ 1.11573 0.29175 0.00000 0.00000 0.26457
10 6D 0 -0.04808 -0.01399 0.00000 0.00000 -0.61436
11 6D+1 0.00000 0.00000 0.00000 0.12077 0.00000
12 6D-1 0.00000 0.00000 0.12077 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.09609 0.01554 0.00000 0.00000 -0.09758
16 2S 0.59008 -0.32315 0.00000 0.00000 -0.52940
17 3PX 0.00000 0.00000 0.00000 0.01055 0.00000
18 3PY 0.00000 0.00000 0.01055 0.00000 0.00000
19 3PZ 0.00682 -0.00626 0.00000 0.00000 0.00893
11 12 13 14 15
V V V V V
Eigenvalues -- 0.36319 0.36319 0.36640 0.36640 0.58117
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.25910
2 2S 0.00000 0.00000 0.00000 0.00000 -2.17666
3 3S 0.00000 0.00000 0.00000 0.00000 -0.07112
4 4PX 0.00000 -0.15573 0.00000 0.00000 0.00000
5 4PY -0.15573 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 2.30700
7 5PX 0.00000 0.05471 0.00000 0.00000 0.00000
8 5PY 0.05471 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.03249
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.56956
11 6D+1 0.00000 0.99244 0.00000 0.00000 0.00000
12 6D-1 0.99244 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.07873
16 2S 0.00000 0.00000 0.00000 0.00000 3.66169
17 3PX 0.00000 0.00250 0.00000 0.00000 0.00000
18 3PY 0.00250 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01559
16 17 18 19
V V V V
Eigenvalues -- 0.92055 1.78276 1.78276 1.95293
1 1 Li 1S 0.08174 0.00000 0.00000 -0.18732
2 2S -0.12136 0.00000 0.00000 -1.38409
3 3S 0.28491 0.00000 0.00000 0.10400
4 4PX 0.00000 -0.19416 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.19416 0.00000
6 4PZ 0.30334 0.00000 0.00000 1.39880
7 5PX 0.00000 0.05292 0.00000 0.00000
8 5PY 0.00000 0.00000 0.05292 0.00000
9 5PZ -0.29163 0.00000 0.00000 -0.10988
10 6D 0 -0.43869 0.00000 0.00000 -0.68031
11 6D+1 0.00000 0.29846 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.29846 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 1.43733 0.00000 0.00000 -0.05844
16 2S -1.10402 0.00000 0.00000 1.95586
17 3PX 0.00000 1.05599 0.00000 0.00000
18 3PY 0.00000 0.00000 1.05599 0.00000
19 3PZ 0.03948 0.00000 0.00000 1.15758
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.00927
2 2S -0.02996 0.08398
3 3S -0.01738 0.03233 0.01248
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000
10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000
16 2S -0.01584 0.07266 0.02791 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.07523
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00275 0.00000 0.00000 0.00011
10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178
16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413
16 2S 0.00000 0.00000 0.00000 0.00000 0.09843
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502
16 17 18 19
16 2S 0.06297
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00322 0.00000 0.00000 0.00017
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.00927
2 2S -0.02996 0.08398
3 3S -0.01738 0.03233 0.01248
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.04473 -0.07934 -0.03064 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.00159 -0.00295 -0.00112 0.00000 0.00000
10 6D 0 -0.01100 0.01607 0.00622 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.04099 0.11377 0.04380 0.00000 0.00000
16 2S -0.01584 0.07266 0.02791 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00029 0.00370 0.00142 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.07523
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00275 0.00000 0.00000 0.00011
10 6D 0 -0.01527 0.00000 0.00000 -0.00055 0.00310
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.10750 0.00000 0.00000 -0.00400 0.02178
16 2S -0.06848 0.00000 0.00000 -0.00258 0.01385
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00347 0.00000 0.00000 -0.00013 0.00070
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15413
16 2S 0.00000 0.00000 0.00000 0.00000 0.09843
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00502
16 17 18 19
16 2S 0.06297
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00322 0.00000 0.00000 0.00017
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 2.01853
2 2S -0.00781 0.16795
3 3S -0.00549 0.05568 0.02496
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00299 0.06851 0.02000 0.00000 0.00000
16 2S -0.00479 0.09032 0.03108 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00003 0.00074 0.00010 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.15046
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00344 0.00000 0.00000 0.00022
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00621
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.09351 0.00000 0.00000 0.00153 0.02033
16 2S 0.08643 0.00000 0.00000 0.00216 0.01025
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00073 0.00000 0.00000 -0.00001 -0.00001
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.30827
16 2S 0.00000 0.00000 0.00000 0.00000 0.13483
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.12594
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00033
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.99747 0.99874 0.99874 0.00000
2 2S 0.37539 0.18769 0.18769 0.00000
3 3S 0.12633 0.06316 0.06316 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.33457 0.16729 0.16729 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00735 0.00368 0.00368 0.00000
10 6D 0 0.03678 0.01839 0.01839 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.64398 0.32199 0.32199 0.00000
16 2S 0.47622 0.23811 0.23811 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00191 0.00096 0.00096 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.459978 0.417912
2 H 0.417912 0.704198
Atomic-Atomic Spin Densities.
1 2
1 Li 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Li 0.122110 0.000000
2 H -0.122110 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Li 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 20.3401
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 5.9765 Tot= 5.9765
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.5236 YY= -5.5236 ZZ= -6.9207
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4657 YY= 0.4657 ZZ= -0.9314
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 13.9786 XYY= 0.0000
XXY= 0.0000 XXZ= 4.3129 XZZ= 0.0000 YZZ= 0.0000
YYZ= 4.3129 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -13.3628 YYYY= -13.3628 ZZZZ= -32.6348 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.4543 XXZZ= -7.6237 YYZZ= -7.6237
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.832780444388D-01 E-N=-2.040675930228D+01 KE= 7.975630312462D+00
Symmetry A1 KE= 7.975630312462D+00
Symmetry A2 KE=-8.523332719593D-52
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -2.452010 3.607080
2 O -0.299387 0.380736
3 V 0.001316 0.112983
4 V 0.042578 0.065683
5 V 0.042578 0.065683
6 V 0.100603 0.144529
7 V 0.152245 0.300029
8 V 0.178083 0.327465
9 V 0.178083 0.327465
10 V 0.284494 0.420173
11 V 0.363192 0.431606
12 V 0.363192 0.431606
13 V 0.366399 0.433650
14 V 0.366399 0.433650
15 V 0.581171 0.736418
16 V 0.920547 1.512673
17 V 1.782756 1.964067
18 V 1.782756 1.964067
19 V 1.952930 2.200691
Total kinetic energy from orbitals= 7.975630312462D+00
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Li(7) 0.00000 0.00000 0.00000 0.00000
2 H(1) 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
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Li(7) 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) 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 Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8.
0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014
4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@
The chemist is a guest at the physicist's table and
frequently dines well.
-- Richard Bersohn
Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019.
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