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Pierre-Francois Loos 2019-04-01 14:49:14 +02:00
parent 0dbdc032c1
commit e1939a3897
13 changed files with 56777 additions and 0 deletions
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Entering Gaussian System, Link 0=g09
Input=H.inp
Output=H.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-63368.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63369.
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
1-Apr-2019
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=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 Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
H
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= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry H(2)
Framework group OH[O(H)]
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 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1283000000D+01 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.4655000000D+00 0.1000000000D+01
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1811000000D+00 0.1000000000D+01
Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.7279000000D-01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.4516000000D+01 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1712000000D+01 0.1000000000D+01
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.6490000000D+00 0.1000000000D+01
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.2460000000D+00 0.1000000000D+01
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2950000000D+01 0.1000000000D+01
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.1206000000D+01 0.1000000000D+01
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.4930000000D+00 0.1000000000D+01
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.2506000000D+01 0.1000000000D+01
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.8750000000D+00 0.1000000000D+01
Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
0.2358000000D+01 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
55 basis functions, 73 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 0 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 Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.6
(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= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.28D-02 ExpMax= 4.02D+02 ExpMxC= 6.02D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En=-0.462711119980148
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
(T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U)
(?A) (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A)
(?A) (?A) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
(T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G)
(T1U) (T1U) (T1U)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 7.6
(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=5747604.
IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049
LenX= 13421422049 LenY= 13421416708
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.495229241301332
DIIS: error= 1.96D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02
ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.342 Goal= None Shift= 0.000
GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.41D-03 MaxDP=1.02D-01 OVMax= 1.14D-01
Cycle 2 Pass 1 IDiag 1:
E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T
DIIS: error= 6.69D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
Coeff-Com: -0.330D-01 0.103D+01
Coeff-En: 0.232D+00 0.768D+00
Coeff: -0.153D-01 0.102D+01
Gap= 0.319 Goal= None Shift= 0.000
RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02
Cycle 3 Pass 1 IDiag 1:
E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F
DIIS: error= 7.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04
IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
Coeff-Com: -0.428D+00 0.590D+00 0.838D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.452D-01 0.623D-01 0.983D+00
Gap= 0.328 Goal= None Shift= 0.000
RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F
DIIS: error= 2.55D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=6.19D-04 MaxDP=3.63D-02 DE=-1.15D-03 OVMax= 1.48D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.499989416733970 Delta-E= -0.000070340306 Rises=F Damp=F
DIIS: error= 4.68D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499989416733970 IErMin= 5 ErrMin= 4.68D-04
ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03
Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=8.43D-05 MaxDP=4.03D-03 DE=-7.03D-05 OVMax= 3.25D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.499994516125717 Delta-E= -0.000005099392 Rises=F Damp=F
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499994516125717 IErMin= 6 ErrMin= 3.17D-05
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.19D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.499994520029662 Delta-E= -0.000000003904 Rises=F Damp=F
DIIS: error= 2.66D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.499994520029662 IErMin= 7 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 8.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
Coeff-Com: 0.174D+01
Coeff: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
Coeff: 0.174D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=4.56D-06 MaxDP=2.16D-04 DE=-3.90D-09 OVMax= 1.79D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.499994535119201 Delta-E= -0.000000015090 Rises=F Damp=F
DIIS: error= 1.37D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin=-0.499994535119201 IErMin= 8 ErrMin= 1.37D-06
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 6.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
Coeff-Com: -0.655D-01 0.107D+01
Coeff: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
Coeff: -0.655D-01 0.107D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=2.34D-07 MaxDP=1.05D-05 DE=-1.51D-08 OVMax= 9.80D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.499994535158887 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 2.56D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin=-0.499994535158887 IErMin= 9 ErrMin= 2.56D-08
ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.700D-09 0.445D-10 0.104D-07-0.834D-08-0.423D-06 0.344D-04
Coeff-Com: 0.721D-03 0.394D-02 0.995D+00
Coeff: -0.700D-09 0.445D-10 0.104D-07-0.834D-08-0.423D-06 0.344D-04
Coeff: 0.721D-03 0.394D-02 0.995D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=4.51D-09 MaxDP=2.10D-07 DE=-3.97D-11 OVMax= 1.81D-07
SCF Done: E(ROHF) = -0.499994535159 A.U. after 9 cycles
NFock= 9 Conv=0.45D-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= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:05:36 2019, MaxMem= 13421772800 cpu: 47.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 55
NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.3718457139D-21
Leave Link 801 at Mon Apr 1 14:05:37 2019, MaxMem= 13421772800 cpu: 24.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421447400
LASXX= 10447 LTotXX= 10447 LenRXX= 10447
LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675
NonZer= 150535 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 868018
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = -0.3718457139D-21 EUMP2 = -0.49999453515889D+00
Leave Link 804 at Mon Apr 1 14:05:38 2019, MaxMem= 13421772800 cpu: 7.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=5706150.
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= 1540 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= 139604965177248
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4428740 4390912 5308416 4128768 4915200 4129208
End 4456448 4420639 6356992 4129208 4915461 4139215
End1 4456448 4420639 6356992 4129208 4915461 4139215
Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215
Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215
Length 27708 29727 1048576 440 261 10007
Number 16 25 30 110 201 203
Base 4915461 3997696 4194304 4063232 4128768 4915200
End 4926623 3997750 4194358 4063286 4139215 5051875
End1 4926623 4063232 4259840 4128768 4194304 5111808
Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200
Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200
Length 11162 54 54 54 10447 136675
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725083 983044 1048598 2621470 2819588
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 4187 4 22 30 1540
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2758672 2691596 3014711 2953740 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 6160 4620 55 4620 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145838 3080302 3345361 3410897 3474948 3540484
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
Length 110 110 3025 3025 1540 1540
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3737092 3212804 3802628 3868164 3935185 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
Length 1540 1540 1540 1540 3025 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587630 4659106 4721617 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544
Length 110 6050 3025 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604535 3670071 2163408 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 55 55 720 2
Number 571 577 579 580 581 582
Base 4427200 2097152 1310720 1769472 1835008 2031616
End 4428740 2097204 1310728 1770472 1836080 2031781
End1 4428740 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Length 1540 52 8 1000 1072 165
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5242880 2490368 2555904
End 1966082 2228230 786434 5243950 2490369 2555905
End1 2031616 2293760 851968 5308416 2555904 2621440
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4420639 1703936 1114112
End 3276910 4522094 2293957 4427200 1704229 1114153
End1 3342336 4587520 2359296 4427200 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112
Length 110 110 197 6561 293 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2886609 4784238 2359355 1572870 4849677 4265890
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840
Length 3025 110 59 6 13 6050
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 5111808
End 327700 196808 262236 131272 954472 5111879
End1 393216 262144 327680 196608 983040 5177344
Wr Pntr 327680 196608 262144 131272 851968 5111808
Rd Pntr 327680 196608 262144 131272 851968 5111808
Length 20 200 92 200 102504 71
Number 2999
Base 5177344
End 5177398
End1 5242880
Wr Pntr 5177398
Rd Pntr 5177398
Length 54
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 75517 65536 65766 72437 73977 65876
End 131072 65566 65876 73977 75517 72437
End1 131072 65566 65876 73977 75517 72437
Wr Pntr 75517 65536 65766 72437 73977 65876
Rd Pntr 75517 65536 65766 72437 73977 65876
Length 55555 30 110 1540 1540 6561
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.

611
G09/Large_core/Atoms/v5z/Li.out Normal file
View File

@ -0,0 +1,611 @@
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/42443/Gau-63623.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63624.
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
1-Apr-2019
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=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 Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.9
(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 Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.4
(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 Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 41 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.2949300000D+05 0.3331501659D-04
0.4417101000D+04 0.2860859911D-03
0.1005223000D+04 0.1504522036D-02
0.2847009000D+03 0.6266863899D-02
0.9286543000D+02 0.2244826165D-01
0.3351179000D+02 0.6849436360D-01
0.1304180000D+02 0.1778580324D+00
0.5357536000D+01 0.3535854390D+00
0.2279338000D+01 0.4855577089D+00
Atom Li1 Shell 2 S 5 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3351179000D+02 -0.1600446209D-02
0.1304180000D+02 -0.8977274429D-02
0.5357536000D+01 -0.5458720329D-01
0.2279338000D+01 -0.1981251639D+00
0.9939900000D+00 -0.7780066696D+00
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.4334710000D+00 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.9556600000D-01 0.1000000000D+01
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.4465700000D-01 0.1000000000D+01
Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.2063300000D-01 0.1000000000D+01
Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1125000000D+02 0.2951723168D-01
0.2500000000D+01 0.2231340730D+00
0.6500000000D+00 0.8446157863D+00
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.2500000000D+00 0.1000000000D+01
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.1000000000D+00 0.1000000000D+01
Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.3900000000D-01 0.1000000000D+01
Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.1700000000D-01 0.1000000000D+01
Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.2900000000D+00 0.1000000000D+01
Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.1400000000D+00 0.1000000000D+01
Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
0.6100000000D-01 0.1000000000D+01
Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
0.3500000000D+00 0.1000000000D+01
Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
0.2200000000D+00 0.1000000000D+01
Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
0.1100000000D+00 0.1000000000D+01
Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
0.3200000000D+00 0.1000000000D+01
Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
0.1600000000D+00 0.1000000000D+01
Atom Li1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
0.3200000000D+00 0.1000000000D+01
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 8 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 14 symmetry adapted basis functions of B1U symmetry.
There are 14 symmetry adapted basis functions of B2U symmetry.
There are 14 symmetry adapted basis functions of B3U symmetry.
91 basis functions, 144 primitive gaussians, 126 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 Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.5
(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= 91 RedAO= T EigKep= 2.98D-02 NBF= 20 8 8 8 5 14 14 14
NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
Leave Link 302 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 6.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+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= -7.38868504068895
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (EU) (EU) (T2U) (T2U)
(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U)
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Mon Apr 1 14:05:40 2019, MaxMem= 13421772800 cpu: 20.1
(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=25332183.
IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
LenX= 13419461675 LenY= 13419445358
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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.42861650993027
DIIS: error= 2.86D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.42861650993027 IErMin= 1 ErrMin= 2.86D-02
ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 6.11D-03
IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-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=5.62D-04 MaxDP=1.98D-02 OVMax= 2.13D-02
Cycle 2 Pass 1 IDiag 1:
E= -7.43053723955903 Delta-E= -0.001920729629 Rises=F Damp=T
DIIS: error= 1.57D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.43053723955903 IErMin= 2 ErrMin= 1.57D-02
ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 6.11D-03
IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
Coeff-Com: -0.116D+01 0.216D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.982D+00 0.198D+01
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=5.90D-04 MaxDP=5.42D-02 DE=-1.92D-03 OVMax= 1.77D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.43268603270307 Delta-E= -0.002148793144 Rises=F Damp=F
DIIS: error= 9.01D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.43268603270307 IErMin= 3 ErrMin= 9.01D-04
ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 1.79D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
Coeff-Com: -0.198D+00 0.339D+00 0.859D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.196D+00 0.336D+00 0.861D+00
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=4.55D-04 MaxDP=4.61D-02 DE=-2.15D-03 OVMax= 1.46D-02
Cycle 4 Pass 1 IDiag 1:
E= -7.43272145809341 Delta-E= -0.000035425390 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.43272145809341 IErMin= 4 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 7.67D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: -0.368D-02 0.594D-02-0.658D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.368D-02 0.593D-02-0.657D-01 0.106D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=6.87D-05 MaxDP=7.07D-03 DE=-3.54D-05 OVMax= 1.38D-03
Cycle 5 Pass 1 IDiag 1:
E= -7.43272228024955 Delta-E= -0.000000822156 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43272228024955 IErMin= 5 ErrMin= 1.92D-05
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 3.02D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01
Coeff: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=6.64D-06 MaxDP=4.28D-04 DE=-8.22D-07 OVMax= 3.76D-04
Cycle 6 Pass 1 IDiag 1:
E= -7.43272230661999 Delta-E= -0.000000026370 Rises=F Damp=F
DIIS: error= 2.92D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.43272230661999 IErMin= 6 ErrMin= 2.92D-06
ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 5.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01
Coeff: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=7.94D-07 MaxDP=5.22D-05 DE=-2.64D-08 OVMax= 4.51D-05
Cycle 7 Pass 1 IDiag 1:
E= -7.43272230704703 Delta-E= -0.000000000427 Rises=F Damp=F
DIIS: error= 1.58D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.43272230704703 IErMin= 7 ErrMin= 1.58D-07
ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 9.80D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01
Coeff-Com: 0.105D+01
Coeff: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01
Coeff: 0.105D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=6.02D-08 MaxDP=3.68D-06 DE=-4.27D-10 OVMax= 3.36D-06
Cycle 8 Pass 1 IDiag 1:
E= -7.43272230704890 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.06D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.43272230704890 IErMin= 8 ErrMin= 1.06D-08
ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 3.16D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02
Coeff-Com: -0.118D+00 0.111D+01
Coeff: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02
Coeff: -0.118D+00 0.111D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=3.62D-09 MaxDP=2.31D-07 DE=-1.87D-12 OVMax= 1.96D-07
SCF Done: E(ROHF) = -7.43272230705 A.U. after 8 cycles
NFock= 8 Conv=0.36D-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= 7.432732520142D+00 PE=-1.714637643117D+01 EE= 2.280921603977D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:05:52 2019, MaxMem= 13421772800 cpu: 274.9
(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= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+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 8.03D-04
Largest core mixing into a valence orbital is 2.51D-04
Range of M.O.s used for correlation: 2 91
NBasis= 91 NAE= 2 NBE= 1 NFC= 1 NFV= 0
NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.3362596595D-10
Leave Link 801 at Mon Apr 1 14:05:58 2019, MaxMem= 13421772800 cpu: 142.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421242341
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090
NonZer= 776790 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2338621
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = -0.3362596595D-10 EUMP2 = -0.74327223070825D+01
Leave Link 804 at Mon Apr 1 14:06:00 2019, MaxMem= 13421772800 cpu: 38.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=25232586.
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= 4186 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= 140108416667144
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 7798784 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4603513 4521984 5898240 4128768 4980736 4129897
End 4653056 4582045 7798784 4129897 4981364 4174435
End1 4653056 4582045 7798784 4129897 4981364 4174435
Wr Pntr 4603513 4521984 5898240 4128768 4980736 4174435
Rd Pntr 4604642 4521984 5898240 4129897 4981364 4174435
Length 49543 60061 1900544 1129 628 44538
Number 16 25 30 110 201 203
Base 4981364 3997696 4194304 4063232 4128768 4980736
End 5028651 3997785 4194393 4063321 4174435 5700826
End1 5028651 4063232 4259840 4128768 4194304 5701632
Wr Pntr 4981364 3997696 4194393 4063232 4128768 4980736
Rd Pntr 5028651 3997785 4194393 4063232 4128768 4980736
Length 47287 89 89 89 45667 720090
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725137 983044 1048598 2621470 2822234
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 4241 4 22 30 4186
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2769256 2699534 3014747 2961678 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 16744 12558 91 12558 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145910 3080374 3350617 3416153 3477594 3543130
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145910 3080192 3342336 3407872 3473408 3538944
Length 182 182 8281 8281 4186 4186
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4390912
End 3739738 3215450 3805274 3870810 3940441 4390940
End1 3801088 3276800 3866624 3932160 3997696 4456448
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
Rd Pntr 3735552 3211264 3805274 3870810 3932160 4390912
Length 4186 4186 4186 4186 8281 28
Number 547 548 549 551 552 559
Base 4653056 4718592 4784128 1376256 1245184 1900544
End 4653238 4734972 4792228 1376294 1245205 1900546
End1 4718592 4784128 4849664 1441792 1310720 1966080
Wr Pntr 4653056 4718592 4784128 1376256 1245184 1900544
Rd Pntr 4653236 4718592 4784128 1376256 1245184 1900544
Length 182 16380 8100 38 21 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604571 3670107 2163696 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 91 91 1008 2
Number 571 577 579 580 581 582
Base 4599327 2097152 1310720 1769472 1835008 2031616
End 4603513 2097204 1310728 1771208 1836816 2031889
End1 4603513 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4599327 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4599327 2097152 1310720 1769472 1835008 2031616
Length 4186 52 8 1736 1808 273
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5832704 2490368 2555904
End 1966082 2228230 786434 5833774 2490369 2555905
End1 2031616 2293760 851968 5898240 2555904 2621440
Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904
Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4456448 2293760 4582045 1703936 1114112
End 3276982 4456628 2293957 4599327 1704366 1114153
End1 3342336 4521984 2359296 4599327 1769472 1179648
Wr Pntr 3276800 4456448 2293760 4582045 1703936 1114112
Rd Pntr 3276800 4456448 2293760 4599327 1703936 1114112
Length 182 180 197 17282 430 41
Number 685 694 695 698 752 760
Base 2883584 4849664 2359296 1572864 4915200 4259840
End 2891865 4849844 2359355 1572870 4915218 4276402
End1 2949120 4915200 2424832 1638400 4980736 4325376
Wr Pntr 2883584 4849664 2359296 1572864 4915200 4259840
Rd Pntr 2883584 4849664 2359296 1572864 4915218 4259840
Length 8281 180 59 6 18 16562
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 5701632
End 327700 196808 262236 131272 954472 5701703
End1 393216 262144 327680 196608 983040 5767168
Wr Pntr 327680 196608 262144 131272 851968 5701632
Rd Pntr 327680 196608 262144 131272 851968 5701632
Length 20 200 92 200 102504 71
Number 2999
Base 5767168
End 5767257
End1 5832704
Wr Pntr 5767257
Rd Pntr 5767257
Length 89
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 91602 65536 65766 83230 87416 65948
End 131072 65566 65948 87416 91602 83230
End1 131072 65566 65948 87416 91602 83230
Wr Pntr 91602 65536 65766 83230 87416 65948
Rd Pntr 91602 65536 65766 83230 87416 65948
Length 39470 30 182 4186 4186 17282
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.

5737
G09/Large_core/Atoms/v5z/Mg.out Normal file
View File

File diff suppressed because it is too large Load Diff

5344
G09/Large_core/Atoms/v5z/N.out Normal file
View File

File diff suppressed because it is too large Load Diff

659
G09/Large_core/Atoms/v5z/Na.out Normal file
View File

@ -0,0 +1,659 @@
Entering Gaussian System, Link 0=g09
Input=Na.inp
Output=Na.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-64498.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 64499.
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
1-Apr-2019
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=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 Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Na
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= 23
AtmWgt= 22.9897697
NucSpn= 3
AtZEff= 0.0000000
NQMom= 10.4000000
NMagM= 2.2175200
AtZNuc= 11.0000000
Leave Link 101 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group OH[O(Na)]
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 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 13 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1224000000D+07 0.4989789834D-05
0.1832000000D+06 0.3698296838D-04
0.4170000000D+05 0.1960517922D-03
0.1181000000D+05 0.8272681826D-03
0.3853000000D+04 0.3004108820D-02
0.1391000000D+04 0.9706455617D-02
0.5425000000D+03 0.2824380914D-01
0.2249000000D+03 0.7322863677D-01
0.9793000000D+02 0.1629390572D+00
0.4431000000D+02 0.2887372035D+00
0.2065000000D+02 0.3467552732D+00
0.9729000000D+01 0.2066791854D+00
0.4228000000D+01 0.3315925677D-01
Atom Na1 Shell 2 S 13 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1224000000D+07 -0.5366118218D-05
0.1832000000D+06 -0.1439415208D-04
0.4170000000D+05 -0.9662829328D-05
0.1181000000D+05 -0.1655732924D-04
0.1391000000D+04 -0.7292551603D-04
0.5425000000D+03 -0.4795108238D-03
0.2249000000D+03 -0.3298048790D-02
0.9793000000D+02 -0.1534124023D-01
0.4431000000D+02 -0.6410777353D-01
0.2065000000D+02 -0.1792575452D+00
0.9729000000D+01 -0.2305065422D+00
0.4228000000D+01 0.3199912075D+00
0.1969000000D+01 0.9103920850D+00
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1391000000D+04 -0.2204696900D-04
0.5425000000D+03 -0.2707075993D-04
0.2249000000D+03 -0.2706451909D-03
0.4431000000D+02 -0.9666130616D-03
0.2065000000D+02 0.5145686757D-02
0.9729000000D+01 0.5159235638D-02
0.4228000000D+01 -0.1673104574D-01
0.1969000000D+01 -0.2281380308D+00
0.8890000000D+00 -0.7829181042D+00
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.3964000000D+00 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.6993000000D-01 0.1000000000D+01
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.3289000000D-01 0.1000000000D+01
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
0.1612000000D-01 0.1000000000D+01
Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.4134000000D+03 0.9937104345D-03
0.9798000000D+02 0.8101356145D-02
0.3137000000D+02 0.3898528203D-01
0.1162000000D+02 0.1285049437D+00
0.4671000000D+01 0.2824304390D+00
0.1918000000D+01 0.4061281508D+00
0.7775000000D+00 0.3461775282D+00
Atom Na1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.3137000000D+02 -0.3400604548D-03
0.1162000000D+02 -0.5911439489D-02
0.4671000000D+01 -0.1934014623D-01
0.1918000000D+01 -0.4513084456D-01
0.7775000000D+00 -0.1221284066D+00
0.3013000000D+00 -0.8774511764D+00
Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
0.2275000000D+00 0.1000000000D+01
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
0.7527000000D-01 0.1000000000D+01
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
0.3126000000D-01 0.1000000000D+01
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
0.1342000000D-01 0.1000000000D+01
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
0.2734000000D+00 0.1000000000D+01
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
0.1538000000D+00 0.1000000000D+01
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
0.8650000000D-01 0.1000000000D+01
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
0.4870000000D-01 0.1000000000D+01
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
0.4000000000D+00 0.1000000000D+01
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
0.1912000000D+00 0.1000000000D+01
Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
0.1036000000D+00 0.1000000000D+01
Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
0.4250000000D+00 0.1000000000D+01
Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
0.1722000000D+00 0.1000000000D+01
Atom Na1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000
0.2000000000D+00 0.1000000000D+01
There are 31 symmetry adapted cartesian basis functions of AG symmetry.
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 21 symmetry adapted cartesian basis functions of B1U symmetry.
There are 21 symmetry adapted cartesian basis functions of B2U symmetry.
There are 21 symmetry adapted cartesian basis functions of B3U symmetry.
There are 21 symmetry adapted basis functions of AG symmetry.
There are 8 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 15 symmetry adapted basis functions of B1U symmetry.
There are 15 symmetry adapted basis functions of B2U symmetry.
There are 15 symmetry adapted basis functions of B3U symmetry.
95 basis functions, 195 primitive gaussians, 130 cartesian basis functions
6 alpha electrons 5 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 Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.4
(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= 95 RedAO= T EigKep= 2.32D-02 NBF= 21 8 8 8 5 15 15 15
NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 5 15 15 15
Leave Link 302 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -161.636532509554
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (A1G) (EU) (EU) (T2U)
(T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Mon Apr 1 14:10:22 2019, MaxMem= 13421772800 cpu: 18.6
(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=27016464.
IVT= 74379 IEndB= 74379 NGot= 13421772800 MDV= 13419037789
LenX= 13419037789 LenY= 13419020448
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -161.844338628609
DIIS: error= 5.97D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.844338628609 IErMin= 1 ErrMin= 5.97D-02
ErrMax= 5.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02
IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.090 Goal= None Shift= 0.000
GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=1.20D-03 MaxDP=3.33D-02 OVMax= 2.71D-02
Cycle 2 Pass 1 IDiag 1:
E= -161.848084894982 Delta-E= -0.003746266374 Rises=F Damp=T
DIIS: error= 4.40D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.848084894982 IErMin= 2 ErrMin= 4.40D-02
ErrMax= 4.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 4.56D-02
IDIUse=3 WtCom= 5.60D-01 WtEn= 4.40D-01
Coeff-Com: -0.247D+01 0.347D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.139D+01 0.239D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.49D-03 MaxDP=4.49D-02 DE=-3.75D-03 OVMax= 2.34D-02
Cycle 3 Pass 1 IDiag 1:
E= -161.858498588661 Delta-E= -0.010413693678 Rises=F Damp=F
DIIS: error= 2.05D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.858498588661 IErMin= 3 ErrMin= 2.05D-03
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 2.38D-02
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02
Coeff-Com: 0.911D+00-0.125D+01 0.134D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.892D+00-0.123D+01 0.134D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.61D-03 MaxDP=1.62D-01 DE=-1.04D-02 OVMax= 3.05D-02
Cycle 4 Pass 1 IDiag 1:
E= -161.858606506049 Delta-E= -0.000107917388 Rises=F Damp=F
DIIS: error= 6.33D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.858606506049 IErMin= 4 ErrMin= 6.33D-04
ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 1.68D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03
Coeff-Com: 0.195D+00-0.269D+00 0.243D+00 0.831D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.194D+00-0.267D+00 0.241D+00 0.832D+00
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=7.38D-04 MaxDP=7.60D-02 DE=-1.08D-04 OVMax= 1.65D-02
Cycle 5 Pass 1 IDiag 1:
E= -161.858638630247 Delta-E= -0.000032124198 Rises=F Damp=F
DIIS: error= 8.76D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.858638630247 IErMin= 5 ErrMin= 8.76D-05
ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.84D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00
Coeff: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=5.84D-05 MaxDP=5.94D-03 DE=-3.21D-05 OVMax= 1.18D-03
Cycle 6 Pass 1 IDiag 1:
E= -161.858638836329 Delta-E= -0.000000206083 Rises=F Damp=F
DIIS: error= 1.82D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.858638836329 IErMin= 6 ErrMin= 1.82D-05
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 1.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01
Coeff: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=8.08D-06 MaxDP=7.96D-04 DE=-2.06D-07 OVMax= 2.04D-04
Cycle 7 Pass 1 IDiag 1:
E= -161.858638846279 Delta-E= -0.000000009949 Rises=F Damp=F
DIIS: error= 1.08D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.858638846279 IErMin= 7 ErrMin= 1.08D-06
ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 3.92D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01
Coeff-Com: 0.107D+01
Coeff: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01
Coeff: 0.107D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=8.19D-07 MaxDP=8.44D-05 DE=-9.95D-09 OVMax= 1.68D-05
Cycle 8 Pass 1 IDiag 1:
E= -161.858638846335 Delta-E= -0.000000000056 Rises=F Damp=F
DIIS: error= 6.51D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -161.858638846335 IErMin= 8 ErrMin= 6.51D-08
ErrMax= 6.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-14 BMatP= 1.66D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02
Coeff-Com: -0.783D-01 0.108D+01
Coeff: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02
Coeff: -0.783D-01 0.108D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=3.81D-08 MaxDP=4.01D-06 DE=-5.65D-11 OVMax= 6.78D-07
Cycle 9 Pass 1 IDiag 1:
E= -161.858638846335 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.39D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -161.858638846335 IErMin= 9 ErrMin= 7.39D-09
ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 5.77D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03
Coeff-Com: 0.219D-01-0.256D+00 0.124D+01
Coeff: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03
Coeff: 0.219D-01-0.256D+00 0.124D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=5.10D-09 MaxDP=5.36D-07 DE=-1.14D-13 OVMax= 8.95D-08
SCF Done: E(ROHF) = -161.858638846 A.U. after 9 cycles
NFock= 9 Conv=0.51D-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= 1.618590711756D+02 PE=-3.897341744004D+02 EE= 6.601646437853D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:10:34 2019, MaxMem= 13421772800 cpu: 303.7
(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= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
DSYEVD-2 returned Info= 143 IAlg= 4 N= 95 NDim= 95 NE2= 141281007 trying DSYEV.
Largest valence mixing into a core orbital is 2.50D-04
Largest core mixing into a valence orbital is 6.78D-05
Range of M.O.s used for correlation: 6 95
NBasis= 95 NAE= 6 NBE= 5 NFC= 5 NFV= 0
NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.2363409870D-11
Leave Link 801 at Mon Apr 1 14:10:41 2019, MaxMem= 13421772800 cpu: 149.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421195187
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
LTotAB= 47915 MaxLAS= 766350 LenRXY= 766350
NonZer= 823320 LenScr= 1769472 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2581489
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = -0.2363409870D-11 EUMP2 = -0.16185863884634D+03
Leave Link 804 at Mon Apr 1 14:10:42 2019, MaxMem= 13421772800 cpu: 42.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 5 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=26869539.
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= 4560 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= 140317080746200
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 7995392 FType=2 FMxFil=10000
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Rd Pntr 4623756 2097152 1310720 1769472 1835008 2031616
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End 1966082 2228230 786434 5833774 2490369 2555905
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Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904
Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904
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Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
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Wr Pntr 327680 196608 262144 131272 851968 5701632
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Number 2999
Base 5767168
End 5767257
End1 5832704
Wr Pntr 5767257
Rd Pntr 5767257
Length 89
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 93973 65536 65766 84853 89413 65956
End 131072 65566 65956 89413 93973 84853
End1 131072 65566 65956 89413 93973 84853
Wr Pntr 93973 65536 65766 84853 89413 65956
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Length 37099 30 190 4560 4560 18897
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.

5362
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