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srDFT_G2/G09/Mixed_core/Atoms/vdz/Li.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=Li.inp
Output=Li.out
Initial command:
updated data
2019-04-09 14:51:49 +02:00
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35600.inp" -scrdir="/mnt/beegfs/tmpdir/44024/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35601.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
9-Apr-2019
Mixed core
2019-04-01 12:09:35 +02:00
******************************************
updated data
2019-04-09 14:51:49 +02:00
---------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
---------------------------------------------------------
Mixed core
2019-04-01 12:09:35 +02:00
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
updated data
2019-04-09 14:51:49 +02:00
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
Mixed core
2019-04-01 12:09:35 +02:00
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
updated data
2019-04-09 14:51:49 +02:00
Leave Link 1 at Tue Apr 9 11:12:47 2019, MaxMem= 0 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Li
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 7
AtmWgt= 7.0160045
NucSpn= 3
AtZEff= 0.0000000
NQMom= -4.0100000
NMagM= 3.2564240
AtZNuc= 3.0000000
updated data
2019-04-09 14:51:49 +02:00
Leave Link 101 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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
---------------------------------------------------------------------
Stoichiometry Li(2)
Framework group OH[O(Li)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
updated data
2019-04-09 14:51:49 +02:00
Leave Link 202 at Tue Apr 9 11:12:47 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
updated data
2019-04-09 14:51:49 +02:00
General basis read from cards: (5D, 7F)
Centers: 1
S 8 1.00
Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04
Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03
Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02
Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01
Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01
Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01
Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01
Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03
S 8 1.00
Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04
Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04
Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03
Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02
Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02
Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02
Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01
Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01
S 1 1.00
Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00
P 3 1.00
Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02
Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01
Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01
P 1 1.00
Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00
****
Mixed core
2019-04-01 12:09:35 +02:00
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
updated data
2019-04-09 14:51:49 +02:00
Ernie: 3 primitive shells out of 24 were deleted.
Mixed core
2019-04-01 12:09:35 +02:00
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
0.2805000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.9060000000D+00 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
Mixed core
2019-04-01 12:09:35 +02:00
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
Mixed core
2019-04-01 12:09:35 +02:00
0.2403000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.3242000000D+01 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
Mixed core
2019-04-01 12:09:35 +02:00
0.1239000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 6 symmetry adapted basis functions of AG symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
18 basis functions, 36 primitive gaussians, 19 cartesian basis functions
Mixed core
2019-04-01 12:09:35 +02:00
2 alpha electrons 1 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 301 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
NBasis= 18 RedAO= T EigKep= 2.29D-01 NBF= 6 1 1 1 0 3 3 3
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
Leave Link 302 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 303 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Harris En= -7.38701324956065
Mixed core
2019-04-01 12:09:35 +02:00
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
updated data
2019-04-09 14:51:49 +02:00
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state of the initial guess is 2-A1G.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 401 at Tue Apr 9 11:12:48 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=865331.
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
LenX= 33527168 LenY= 33526286
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.42989063126614
DIIS: error= 2.78D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.42989063126614 IErMin= 1 ErrMin= 2.78D-02
ErrMax= 2.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-03 BMatP= 4.80D-03
IDIUse=3 WtCom= 7.22D-01 WtEn= 2.78D-01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.104 Goal= None Shift= 0.000
GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
updated data
2019-04-09 14:51:49 +02:00
RMSDP=4.22D-03 MaxDP=4.80D-02 OVMax= 1.28D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 2 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.43109766654022 Delta-E= -0.001207035274 Rises=F Damp=T
DIIS: error= 1.45D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.43109766654022 IErMin= 2 ErrMin= 1.45D-02
ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 4.80D-03
IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-Com: -0.109D+01 0.209D+01
Coeff-En: 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.933D+00 0.193D+01
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=2.09D-03 MaxDP=2.58D-02 DE=-1.21D-03 OVMax= 1.03D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 3 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.43240313430237 Delta-E= -0.001305467762 Rises=F Damp=F
DIIS: error= 7.95D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.43240313430237 IErMin= 3 ErrMin= 7.95D-04
ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 1.31D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03
Coeff-Com: -0.449D+00 0.844D+00 0.605D+00
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.445D+00 0.837D+00 0.608D+00
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.087 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=5.34D-04 MaxDP=9.40D-03 DE=-1.31D-03 OVMax= 4.67D-03
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 4 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.43241591700051 Delta-E= -0.000012782698 Rises=F Damp=F
DIIS: error= 3.60D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.43241591700051 IErMin= 4 ErrMin= 3.60D-04
ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 3.74D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03
Coeff-Com: -0.855D-01 0.171D+00-0.697D+00 0.161D+01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.852D-01 0.170D+00-0.695D+00 0.161D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.087 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=4.25D-04 MaxDP=7.44D-03 DE=-1.28D-05 OVMax= 3.75D-03
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 5 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.43241972712923 Delta-E= -0.000003810129 Rises=F Damp=F
DIIS: error= 7.10D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43241972712923 IErMin= 5 ErrMin= 7.10D-05
ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-08 BMatP= 7.22D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01
Coeff: -0.882D-02 0.171D-01-0.246D-01-0.164D+00 0.118D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.087 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=9.56D-05 MaxDP=1.68D-03 DE=-3.81D-06 OVMax= 8.45D-04
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 6 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.43241988225128 Delta-E= -0.000000155122 Rises=F Damp=F
DIIS: error= 6.98D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.43241988225128 IErMin= 6 ErrMin= 6.98D-06
ErrMax= 6.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 2.79D-08
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01
Coeff: -0.276D-04 0.822D-04-0.256D-02 0.230D-01-0.207D+00 0.119D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.087 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.05D-05 MaxDP=1.84D-04 DE=-1.55D-07 OVMax= 9.25D-05
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 7 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.43241988378471 Delta-E= -0.000000001533 Rises=F Damp=F
DIIS: error= 3.61D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.43241988378471 IErMin= 7 ErrMin= 3.61D-08
ErrMax= 3.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-15 BMatP= 2.73D-10
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01
Coeff-Com: 0.103D+01
Coeff: 0.368D-05-0.705D-05 0.154D-04-0.129D-03 0.267D-02-0.279D-01
Coeff: 0.103D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.087 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=6.06D-08 MaxDP=1.07D-06 DE=-1.53D-09 OVMax= 5.36D-07
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
Cycle 8 Pass 1 IDiag 1:
E= -7.43241988378475 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.92D-09 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.43241988378475 IErMin= 8 ErrMin= 2.92D-09
ErrMax= 2.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-17 BMatP= 7.74D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 1.73D-28
Inversion failed. Reducing to 7 matrices.
Coeff-Com: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01
Coeff-Com: 0.102D+01
Coeff: -0.686D-10-0.281D-06 0.408D-05-0.757D-04 0.114D-02-0.226D-01
Coeff: 0.102D+01
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=4.42D-09 MaxDP=7.77D-08 DE=-4.35D-14 OVMax= 3.91D-08
SCF Done: E(ROHF) = -7.43241988378 A.U. after 8 cycles
NFock= 8 Conv=0.44D-08 -V/T= 2.0000
Mixed core
2019-04-01 12:09:35 +02:00
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
updated data
2019-04-09 14:51:49 +02:00
KE= 7.432129819965D+00 PE=-1.714560217900D+01 EE= 2.281052475247D+00
Mixed core
2019-04-01 12:09:35 +02:00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
updated data
2019-04-09 14:51:49 +02:00
Leave Link 502 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
updated data
2019-04-09 14:51:49 +02:00
Range of M.O.s used for correlation: 1 18
NBasis= 18 NAE= 2 NBE= 1 NFC= 0 NFV= 0
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
Singles contribution to E2= -0.1451654593D-04
Leave Link 801 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
updated data
2019-04-09 14:51:49 +02:00
ModeAB= 2 MOrb= 2 LenV= 33384286
LASXX= 736 LTotXX= 736 LenRXX= 736
LTotAB= 990 MaxLAS= 6840 LenRXY= 6840
NonZer= 7704 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 728472
Mixed core
2019-04-01 12:09:35 +02:00
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
updated data
2019-04-09 14:51:49 +02:00
ModeAB= 2 MOrb= 1 LenV= 33384286
LASXX= 384 LTotXX= 384 LenRXX= 384
LTotAB= 390 MaxLAS= 3420 LenRXY= 3420
NonZer= 3852 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724700
Mixed core
2019-04-01 12:09:35 +02:00
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):
updated data
2019-04-09 14:51:49 +02:00
alpha-alpha T2 = 0.2497394631D-04 E2= -0.1943801550D-03
alpha-beta T2 = 0.2095810775D-02 E2= -0.2881746202D-01
Mixed core
2019-04-01 12:09:35 +02:00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
updated data
2019-04-09 14:51:49 +02:00
ANorm= 0.1001061108D+01
E2 = -0.2902635872D-01 EUMP2 = -0.74614462425049D+01
Mixed core
2019-04-01 12:09:35 +02:00
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
updated data
2019-04-09 14:51:49 +02:00
E(PUHF)= -0.74324198838D+01 E(PMP2)= -0.74614462425D+01
Leave Link 804 at Tue Apr 9 11:12:49 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
updated data
2019-04-09 14:51:49 +02:00
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=838500.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
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.
updated data
2019-04-09 14:51:49 +02:00
MP4(R+Q)= 0.40696777D-02
Mixed core
2019-04-01 12:09:35 +02:00
Maximum subspace dimension= 5
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.9053297D-04 conv= 1.00D-05.
RLE energy= -0.0289652800
E3= -0.40080411D-02 EROMP3= -0.74654542836D+01
E4(SDQ)= -0.50470378D-03 ROMP4(SDQ)= -0.74659589874D+01
Mixed core
2019-04-01 12:09:35 +02:00
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
updated data
2019-04-09 14:51:49 +02:00
DE(Corr)= -0.28965149E-01 E(Corr)= -7.4613850331
NORM(A)= 0.10010562D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 8.9604494D-03 conv= 1.00D-05.
RLE energy= -0.0292465195
DE(Corr)= -0.32964626E-01 E(CORR)= -7.4653845093 Delta=-4.00D-03
NORM(A)= 0.10010772D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 8.4339624D-03 conv= 1.00D-05.
RLE energy= -0.0302001629
DE(Corr)= -0.33003142E-01 E(CORR)= -7.4654230260 Delta=-3.85D-05
NORM(A)= 0.10011508D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 6.5948778D-03 conv= 1.00D-05.
RLE energy= -0.0357937843
DE(Corr)= -0.33134302E-01 E(CORR)= -7.4655541862 Delta=-1.31D-04
NORM(A)= 0.10016380D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 4.2200953D-03 conv= 1.00D-05.
RLE energy= -0.0342190811
DE(Corr)= -0.33900698E-01 E(CORR)= -7.4663205821 Delta=-7.66D-04
NORM(A)= 0.10014917D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.1932565D-03 conv= 1.00D-05.
RLE energy= -0.0336008680
DE(Corr)= -0.33685447E-01 E(CORR)= -7.4661053306 Delta= 2.15D-04
NORM(A)= 0.10014362D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 9.0593748D-07 conv= 1.00D-05.
RLE energy= -0.0336008662
DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207358 Delta= 8.46D-05
NORM(A)= 0.10014362D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.9018977D-07 conv= 1.00D-05.
RLE energy= -0.0336008515
DE(Corr)= -0.33600852E-01 E(CORR)= -7.4660207354 Delta= 4.44D-10
NORM(A)= 0.10014362D+01
CI/CC converged in 8 iterations to DelEn= 4.44D-10 Conv= 1.00D-07 ErrA1= 1.90D-07 Conv= 1.00D-05
Largest amplitude= 3.28D-02
Time for triples= 0.13 seconds.
T4(CCSD)= -0.37491871D-05
T5(CCSD)= 0.11847014D-07
CCSD(T)= -0.74660244727D+01
Mixed core
2019-04-01 12:09:35 +02:00
Discarding MO integrals.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 913 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.7
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
updated data
2019-04-09 14:51:49 +02:00
(EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state is 2-A1G.
updated data
2019-04-09 14:51:49 +02:00
Alpha occ. eigenvalues -- -2.48468 -0.19631
Alpha virt. eigenvalues -- 0.02439 0.02439 0.02439 0.12175 0.15703
Alpha virt. eigenvalues -- 0.15703 0.15703 0.34905 0.34905 0.34905
Alpha virt. eigenvalues -- 0.34905 0.34905 4.02051 5.56576 5.56576
Alpha virt. eigenvalues -- 5.56576
Mixed core
2019-04-01 12:09:35 +02:00
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- -2.48468 -0.19631 0.02439 0.02439 0.02439
1 1 Li 1S 0.99927 -0.15657 0.00000 0.00000 0.00000
2 2S 0.00900 0.53072 0.00000 0.00000 0.00000
3 3S -0.00318 0.51762 0.00000 0.00000 0.00000
4 4S 0.00004 0.00003 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15746
6 5PY 0.00000 0.00000 0.15746 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.15746 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.89370
9 6PY 0.00000 0.00000 0.89370 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.89370 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00238
12 7PY 0.00000 0.00000 0.00238 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00238 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
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.12175 0.15703 0.15703 0.15703 0.34905
1 1 Li 1S 0.11801 0.00000 0.00000 0.00000 0.00000
2 2S -1.86852 0.00000 0.00000 0.00000 0.00000
3 3S 1.89382 0.00000 0.00000 0.00000 0.00000
4 4S -0.18624 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 1.27440 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 1.27440 0.00000
7 5PZ 0.00000 1.27440 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.92154 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.92154 0.00000
10 6PZ 0.00000 -0.92154 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.00541 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.00541 0.00000
13 7PZ 0.00000 -0.00541 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 1.00000
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 -0.00194
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(EG)--V (T2G)--V (T2G)--V (T2G)--V (A1G)--V
Eigenvalues -- 0.34905 0.34905 0.34905 0.34905 4.02051
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -2.28983
2 2S 0.00000 0.00000 0.00000 0.00000 -0.42407
3 3S 0.00000 0.00000 0.00000 0.00000 0.24378
4 4S 0.00000 0.00000 0.00000 0.00000 2.52122
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 0.00194 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 1.00000 0.00000
16 8D-1 0.00000 1.00000 0.00000 0.00000 0.00000
17 8D+2 1.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000
16 17 18
(T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- 5.56576 5.56576 5.56576
1 1 Li 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.18128
6 5PY 0.00000 -0.18128 0.00000
7 5PZ -0.18128 0.00000 0.00000
8 6PX 0.00000 0.00000 0.09840
9 6PY 0.00000 0.09840 0.00000
10 6PZ 0.09840 0.00000 0.00000
11 7PX 0.00000 0.00000 1.01070
12 7PY 0.00000 1.01070 0.00000
13 7PZ 1.01070 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
Alpha Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 1.02306
2 2S -0.07411 0.28174
3 3S -0.08423 0.27468 0.26794
4 4S 0.00004 0.00002 0.00002 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
Beta Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 0.99854
Mixed core
2019-04-01 12:09:35 +02:00
2 2S 0.00899 0.00008
3 3S -0.00318 -0.00003 0.00001
updated data
2019-04-09 14:51:49 +02:00
4 4S 0.00004 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
Full Mulliken population analysis:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 2.02160
2 2S -0.00849 0.28182
3 3S -0.01381 0.23653 0.26795
4 4S 0.00007 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
Gross orbital populations:
Total Alpha Beta Spin
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 1.99937 1.00012 0.99925 0.00087
2 2S 0.50987 0.50864 0.00123 0.50741
3 3S 0.49068 0.49120 -0.00052 0.49171
4 4S 0.00008 0.00004 0.00004 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
Condensed to atoms (all electrons):
1
1 Li 3.000000
Atomic-Atomic Spin Densities.
1
1 Li 1.000000
Mulliken charges and spin densities:
1 2
1 Li 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Li 0.000000 1.000000
updated data
2019-04-09 14:51:49 +02:00
Electronic spatial extent (au): <R**2>= 18.5968
Mixed core
2019-04-01 12:09:35 +02:00
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
updated data
2019-04-09 14:51:49 +02:00
XX= -8.3378 YY= -8.3378 ZZ= -8.3378
Mixed core
2019-04-01 12:09:35 +02:00
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
updated data
2019-04-09 14:51:49 +02:00
XXXX= -42.1832 YYYY= -42.1832 ZZZZ= -42.1832 XXXY= 0.0000
Mixed core
2019-04-01 12:09:35 +02:00
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
updated data
2019-04-09 14:51:49 +02:00
ZZZY= 0.0000 XXYY= -14.0611 XXZZ= -14.0611 YYZZ= -14.0611
Mixed core
2019-04-01 12:09:35 +02:00
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
updated data
2019-04-09 14:51:49 +02:00
N-N= 0.000000000000D+00 E-N=-1.714560216058D+01 KE= 7.432129819965D+00
Symmetry AG KE= 7.432129819965D+00
Symmetry B1G KE= 5.717686610001D-63
Symmetry B2G KE= 7.068189883996D-63
Symmetry B3G KE= 4.556482347556D-63
Mixed core
2019-04-01 12:09:35 +02:00
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
updated data
2019-04-09 14:51:49 +02:00
1 (A1G)--O -2.484682 3.611604
2 (A1G)--O -0.196306 0.208923
3 (T1U)--V 0.024392 0.070681
4 (T1U)--V 0.024392 0.070681
5 (T1U)--V 0.024392 0.070681
6 (A1G)--V 0.121751 0.287713
7 (T1U)--V 0.157035 0.318123
8 (T1U)--V 0.157035 0.318123
9 (T1U)--V 0.157035 0.318123
10 (EG)--V 0.349052 0.433650
11 (EG)--V 0.349052 0.433650
12 (T2G)--V 0.349052 0.433650
13 (T2G)--V 0.349052 0.433650
14 (T2G)--V 0.349052 0.433650
15 (A1G)--V 4.020514 9.854872
16 (T1U)--V 5.565760 8.197385
17 (T1U)--V 5.565760 8.197385
18 (T1U)--V 5.565760 8.197385
Total kinetic energy from orbitals= 7.641052344302D+00
Mixed core
2019-04-01 12:09:35 +02:00
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
updated data
2019-04-09 14:51:49 +02:00
1 Li(7) 0.15933 276.79433 98.76709 92.32865
Mixed core
2019-04-01 12:09:35 +02:00
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 601 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.2
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
updated data
2019-04-09 14:51:49 +02:00
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\
\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.4614462\MP3
=-7.4654543\PUHF=-7.4324199\PMP2-0=-7.4614462\MP4SDQ=-7.465959\CCSD=-7
.4660207\CCSD(T)=-7.4660245\RMSD=4.417e-09\PG=OH [O(Li1)]\\@
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN.
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
-- CHARLES DARWIN
Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds.
Mixed core
2019-04-01 12:09:35 +02:00
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
updated data
2019-04-09 14:51:49 +02:00
Normal termination of Gaussian 09 at Tue Apr 9 11:12:52 2019.
Reference in New Issue Copy Permalink