583 lines
32 KiB
Plaintext
583 lines
32 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=Li.inp
|
|
Output=Li.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1756.inp" -scrdir="/mnt/beegfs/tmpdir/41714/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1757.
|
|
|
|
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
|
|
27-Mar-2019
|
|
******************************************
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=1,11=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 Wed Mar 27 11:22:14 2019, MaxMem= 0 cpu: 0.1
|
|
(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
|
|
Leave Link 101 at Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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
|
|
---------------------------------------------------------------------
|
|
Leave Link 202 at Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pVTZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 3 primitive shells out of 28 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
0.5988000000D+04 0.1746665620D-03
|
|
0.8989000000D+03 0.1348687098D-02
|
|
0.2059000000D+03 0.6961571010D-02
|
|
0.5924000000D+02 0.2742024687D-01
|
|
0.1987000000D+02 0.8698793269D-01
|
|
0.7406000000D+01 0.2118377189D+00
|
|
0.2930000000D+01 0.3948138846D+00
|
|
0.1189000000D+01 0.4034615581D+00
|
|
Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.2059000000D+03 0.6657355503D-04
|
|
0.5924000000D+02 -0.3177819442D-03
|
|
0.1987000000D+02 -0.8127802512D-03
|
|
0.7406000000D+01 -0.1693763873D-01
|
|
0.2930000000D+01 -0.5309571794D-01
|
|
0.1189000000D+01 -0.3079847608D+00
|
|
0.4798000000D+00 -0.6765232842D+00
|
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.7509000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.2832000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
|
0.3266000000D+01 0.3554468856D-01
|
|
0.6511000000D+00 0.1957964548D+00
|
|
0.1696000000D+00 0.8639954123D+00
|
|
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
|
0.5578000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
|
0.2050000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
|
0.1874000000D+00 0.1000000000D+01
|
|
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
|
|
0.8010000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
|
|
0.1829000000D+00 0.1000000000D+01
|
|
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 8 symmetry adapted basis functions of AG symmetry.
|
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
|
There are 2 symmetry adapted basis functions of B2G symmetry.
|
|
There are 2 symmetry adapted basis functions of B3G symmetry.
|
|
There are 1 symmetry adapted basis functions of AU symmetry.
|
|
There are 5 symmetry adapted basis functions of B1U symmetry.
|
|
There are 5 symmetry adapted basis functions of B2U symmetry.
|
|
There are 5 symmetry adapted basis functions of B3U symmetry.
|
|
30 basis functions, 54 primitive gaussians, 35 cartesian basis functions
|
|
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.
|
|
Leave Link 301 at Wed Mar 27 11:22:14 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 30 RedAO= T EigKep= 2.56D-01 NBF= 8 2 2 2 1 5 5 5
|
|
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
|
|
Leave Link 302 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+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= -7.38789923404673
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
|
|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
|
|
(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
|
|
(T1U) (T1U) (T1U) (A1G)
|
|
The electronic state of the initial guess is 2-A1G.
|
|
Leave Link 401 at Wed Mar 27 11:22:15 2019, MaxMem= 33554432 cpu: 0.2
|
|
(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=2088762.
|
|
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
|
|
LenX= 33498006 LenY= 33496340
|
|
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -7.42940326170044
|
|
DIIS: error= 2.89D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -7.42940326170044 IErMin= 1 ErrMin= 2.89D-02
|
|
ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-03 BMatP= 5.58D-03
|
|
IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.103 Goal= None Shift= 0.000
|
|
GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=1.98D-03 MaxDP=3.58D-02 OVMax= 1.31D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -7.43096208565792 Delta-E= -0.001558823957 Rises=F Damp=T
|
|
DIIS: error= 1.57D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -7.43096208565792 IErMin= 2 ErrMin= 1.57D-02
|
|
ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 5.58D-03
|
|
IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
|
|
Coeff-Com: -0.112D+01 0.212D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.943D+00 0.194D+01
|
|
Gap= 0.082 Goal= None Shift= 0.000
|
|
RMSDP=8.57D-04 MaxDP=1.92D-02 DE=-1.56D-03 OVMax= 1.08D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -7.43266162017234 Delta-E= -0.001699534514 Rises=F Damp=F
|
|
DIIS: error= 7.71D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -7.43266162017234 IErMin= 3 ErrMin= 7.71D-04
|
|
ErrMax= 7.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.56D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.71D-03
|
|
Coeff-Com: -0.459D+00 0.852D+00 0.607D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.456D+00 0.846D+00 0.610D+00
|
|
Gap= 0.082 Goal= None Shift= 0.000
|
|
RMSDP=3.44D-04 MaxDP=1.03D-02 DE=-1.70D-03 OVMax= 4.51D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -7.43267474000881 Delta-E= -0.000013119836 Rises=F Damp=F
|
|
DIIS: error= 3.43D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -7.43267474000881 IErMin= 4 ErrMin= 3.43D-04
|
|
ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-07 BMatP= 4.64D-06
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
|
|
Coeff-Com: -0.112D+00 0.219D+00-0.613D+00 0.151D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.112D+00 0.218D+00-0.611D+00 0.150D+01
|
|
Gap= 0.082 Goal= None Shift= 0.000
|
|
RMSDP=2.60D-04 MaxDP=7.89D-03 DE=-1.31D-05 OVMax= 3.49D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -7.43267858599808 Delta-E= -0.000003845989 Rises=F Damp=F
|
|
DIIS: error= 8.31D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -7.43267858599808 IErMin= 5 ErrMin= 8.31D-05
|
|
ErrMax= 8.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 8.13D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01
|
|
Coeff: -0.658D-02 0.121D-01 0.277D-01-0.387D+00 0.135D+01
|
|
Gap= 0.082 Goal= None Shift= 0.000
|
|
RMSDP=8.58D-05 MaxDP=2.62D-03 DE=-3.85D-06 OVMax= 1.15D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -7.43267885743779 Delta-E= -0.000000271440 Rises=F Damp=F
|
|
DIIS: error= 4.41D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -7.43267885743779 IErMin= 6 ErrMin= 4.41D-06
|
|
ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 5.13D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01
|
|
Coeff: 0.109D-03-0.156D-03-0.441D-02 0.398D-01-0.184D+00 0.115D+01
|
|
Gap= 0.082 Goal= None Shift= 0.000
|
|
RMSDP=5.00D-06 MaxDP=1.53D-04 DE=-2.71D-07 OVMax= 6.73D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -7.43267885823828 Delta-E= -0.000000000800 Rises=F Damp=F
|
|
DIIS: error= 5.19D-08 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -7.43267885823828 IErMin= 7 ErrMin= 5.19D-08
|
|
ErrMax= 5.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-14 BMatP= 1.51D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01
|
|
Coeff-Com: 0.103D+01
|
|
Coeff: 0.480D-05-0.907D-05 0.265D-04-0.273D-03 0.315D-02-0.308D-01
|
|
Coeff: 0.103D+01
|
|
Gap= 0.082 Goal= None Shift= 0.000
|
|
RMSDP=5.53D-08 MaxDP=1.69D-06 DE=-8.00D-10 OVMax= 7.44D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.43267885823840 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 3.35D-09 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.43267885823840 IErMin= 8 ErrMin= 3.35D-09
|
|
ErrMax= 3.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-17 BMatP= 2.17D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det= 8.42D-29
|
|
Inversion failed. Reducing to 7 matrices.
|
|
Coeff-Com: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01
|
|
Coeff-Com: 0.102D+01
|
|
Coeff: 0.319D-08-0.104D-05 0.130D-04-0.116D-03 0.185D-02-0.235D-01
|
|
Coeff: 0.102D+01
|
|
Gap= 0.082 Goal= None Shift= 0.000
|
|
RMSDP=3.78D-09 MaxDP=1.16D-07 DE=-1.16D-13 OVMax= 5.09D-08
|
|
|
|
SCF Done: E(ROHF) = -7.43267885824 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.38D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.432671556779D+00 PE=-1.714627013478D+01 EE= 2.280919719760D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Wed Mar 27 11:22:16 2019, MaxMem= 33554432 cpu: 0.5
|
|
(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
|
|
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+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 6.08D-04
|
|
Largest core mixing into a valence orbital is 2.51D-04
|
|
Range of M.O.s used for correlation: 2 30
|
|
NBasis= 30 NAE= 2 NBE= 1 NFC= 1 NFV= 0
|
|
NROrb= 29 NOA= 1 NOB= 0 NVA= 28 NVB= 29
|
|
*** There is no correlation energy for this system ***
|
|
Singles contribution to E2= -0.3013401330D-10
|
|
Leave Link 801 at Wed Mar 27 11:22:16 2019, MaxMem= 33554432 cpu: 0.4
|
|
(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= 33317184
|
|
LASXX= 1504 LTotXX= 1504 LenRXX= 1504
|
|
LTotAB= 1761 MaxLAS= 18270 LenRXY= 18270
|
|
NonZer= 20706 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 740670
|
|
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.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1000000000D+01
|
|
E2 = -0.3013401330D-10 EUMP2 = -0.74326788582685D+01
|
|
Leave Link 804 at Wed Mar 27 11:22:17 2019, MaxMem= 33554432 cpu: 0.4
|
|
(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=2054083.
|
|
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
Illegal file or unit passed to FileIO.
|
|
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140458473186664
|
|
|
|
|
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
|
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
|
|
|
|
Number 0 0 0 5 7 15
|
|
Base 4357740 4325376 5177344 4194304 4128768 4194428
|
|
End 4390912 4355064 6160384 4194428 4128851 4195808
|
|
End1 4390912 4355064 6160384 4194428 4128851 4195808
|
|
Wr Pntr 4357740 4325376 5177344 4194304 4128768 4195808
|
|
Rd Pntr 4357877 4325376 5177344 4194428 4128851 4195808
|
|
Length 33172 29688 983040 124 83 1380
|
|
|
|
Number 16 25 30 110 201 203
|
|
Base 4128851 3997696 4915200 4063232 4194304 4128768
|
|
End 4130529 3997724 4915228 4063260 4195808 4147038
|
|
End1 4130529 4063232 4980736 4128768 4259840 4194304
|
|
Wr Pntr 4128851 3997696 4915228 4063232 4194304 4128768
|
|
Rd Pntr 4130529 3997724 4915228 4063232 4194304 4128768
|
|
Length 1678 28 28 28 1504 18270
|
|
|
|
Number 501 502 503 507 508 514
|
|
Base 458752 720896 983040 1048576 2621440 2818048
|
|
End 459752 725046 983044 1048598 2621470 2818513
|
|
End1 524288 786432 1048576 1114112 2686976 2883584
|
|
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
|
|
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
|
|
Length 1000 4150 4 22 30 465
|
|
|
|
Number 515 516 517 518 520 521
|
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
|
End 2754372 2688371 3014686 2950515 2424842 1638435
|
|
End1 2818048 2752512 3080192 3014656 2490368 1703936
|
|
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
|
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
|
|
Length 1860 1395 30 1395 10 35
|
|
|
|
Number 522 523 524 526 528 530
|
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
|
End 3145788 3080252 3343236 3408772 3473873 3539409
|
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
|
Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944
|
|
Length 60 60 900 900 465 465
|
|
|
|
Number 532 534 536 538 540 545
|
|
Base 3735552 3211264 3801088 3866624 3932160 4456448
|
|
End 3736017 3211729 3801553 3867089 3933060 4456476
|
|
End1 3801088 3276800 3866624 3932160 3997696 4521984
|
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
|
|
Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448
|
|
Length 465 465 465 465 900 28
|
|
|
|
Number 547 548 549 551 552 559
|
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
|
End 4587580 4654796 4719433 1376294 1245205 1900546
|
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
|
Rd Pntr 4587578 4653056 4718592 1376256 1245184 1900544
|
|
Length 60 1740 841 38 21 2
|
|
|
|
Number 561 562 563 564 565 569
|
|
Base 1441792 1179648 3604480 3670016 2162688 4390912
|
|
End 1441793 1185754 3604510 3670046 2163168 4390914
|
|
End1 1507328 1245184 3670016 3735552 2228224 4456448
|
|
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
|
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
|
|
Length 1 6106 30 30 480 2
|
|
|
|
Number 571 577 579 580 581 582
|
|
Base 4357275 2097152 1310720 1769472 1835008 2031616
|
|
End 4357740 2097204 1310728 1769992 1835600 2031706
|
|
End1 4357740 2162688 1376256 1835008 1900544 2097152
|
|
Wr Pntr 4357275 2097152 1310720 1769472 1835008 2031616
|
|
Rd Pntr 4357275 2097152 1310720 1769472 1835008 2031616
|
|
Length 465 52 8 520 592 90
|
|
|
|
Number 583 584 598 600 603 605
|
|
Base 1966080 2228224 786432 5111808 2490368 2555904
|
|
End 1966082 2228230 786434 5112878 2490369 2555905
|
|
End1 2031616 2293760 851968 5177344 2555904 2621440
|
|
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
|
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
|
|
Length 2 6 2 1070 1 1
|
|
|
|
Number 606 607 619 634 670 674
|
|
Base 3276800 4521984 2293760 4355064 1703936 1114112
|
|
End 3276860 4522042 2293957 4357275 1704179 1114153
|
|
End1 3342336 4587520 2359296 4357275 1769472 1179648
|
|
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112
|
|
Rd Pntr 3276800 4521984 2293760 4357275 1703936 1114112
|
|
Length 60 58 197 2211 243 41
|
|
|
|
Number 685 694 695 698 752 760
|
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
|
End 2884484 4784186 2359355 1572870 4849670 4261640
|
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
|
Rd Pntr 2883584 4784128 2359296 1572864 4849670 4259840
|
|
Length 900 58 59 6 6 1800
|
|
|
|
Number 761 989 991 992 993 994
|
|
Base 1507328 524288 655360 589824 393216 65536
|
|
End 1507329 544288 661922 589833 393416 65566
|
|
End1 1572864 589824 720896 655360 458752 131072
|
|
Wr Pntr 1507328 524288 655360 589824 393216 65536
|
|
Rd Pntr 1507328 524288 655360 589824 393216 65536
|
|
Length 1 20000 6562 9 200 30
|
|
|
|
Number 995 996 997 998 999 1001
|
|
Base 327680 196608 262144 131072 851968 4980736
|
|
End 327700 196808 262236 131272 954472 4980807
|
|
End1 393216 262144 327680 196608 983040 5046272
|
|
Wr Pntr 327680 196608 262144 131272 851968 4980736
|
|
Rd Pntr 327680 196608 262144 131272 851968 4980736
|
|
Length 20 200 92 200 102504 71
|
|
|
|
Number 2999
|
|
Base 5046272
|
|
End 5046300
|
|
End1 5111808
|
|
Wr Pntr 5046300
|
|
Rd Pntr 5046300
|
|
Length 28
|
|
|
|
|
|
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
|
|
defal = F LstWrd = 131072 FType=2 FMxFil=10000
|
|
|
|
Number 0 508 522 536 538 634
|
|
Base 68967 65536 65766 68037 68502 65826
|
|
End 131072 65566 65826 68502 68967 68037
|
|
End1 131072 65566 65826 68502 68967 68037
|
|
Wr Pntr 68967 65536 65766 68037 68502 65826
|
|
Rd Pntr 68967 65536 65766 68037 68502 65826
|
|
Length 62105 30 60 465 465 2211
|
|
|
|
Number 998
|
|
Base 65566
|
|
End 65766
|
|
End1 65766
|
|
Wr Pntr 65566
|
|
Rd Pntr 65566
|
|
Length 200
|
|
|
|
|
|
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
|
|
defal = T LstWrd = 131072 FType=2 FMxFil=10000
|
|
|
|
Number 0
|
|
Base 65536
|
|
End 131072
|
|
End1 131072
|
|
Wr Pntr 65536
|
|
Rd Pntr 65536
|
|
Length 65536
|
|
Error termination in NtrErr:
|
|
NtrErr Called from FileIO.
|