loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

G09/Small_core/Atoms

Browse Source
This commit is contained in:
Pierre-Francois Loos 2019-04-01 14:51:46 +02:00
parent e1939a3897
commit 9e5e13ae0d
46 changed files with 30038 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
G09/Small_core/Atoms/v5z/Be.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,1
Be

10
G09/Small_core/Atoms/v5z/Be.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Be

521
G09/Small_core/Atoms/v5z/Be.out Normal file
View File

@ -0,0 +1,521 @@
Entering Gaussian System, Link 0=g09
Input=Be.inp
Output=Be.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-66179.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 66180.
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,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 2.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Be
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= 9
AtmWgt= 9.0121825
NucSpn= 3
AtZEff= 0.0000000
NQMom= 5.2880000
NMagM= -1.1779000
AtZNuc= 4.0000000
Leave Link 101 at Mon Apr 1 14:51:10 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Be
Framework group OH[O(Be)]
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 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:51:10 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: 4 primitive shells out of 42 were deleted.
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.5462000000D+05 0.3965424952D-04
0.8180000000D+04 0.2800072074D-03
0.1862000000D+04 0.1466733318D-02
0.5273000000D+03 0.6076734959D-02
0.1720000000D+03 0.2198973524D-01
0.6210000000D+02 0.6660654073D-01
0.2421000000D+02 0.1766726585D+00
0.9993000000D+01 0.3471968820D+00
0.4305000000D+01 0.4933554283D+00
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1862000000D+04 0.2417052975D-04
0.1720000000D+03 0.2048571547D-03
0.6210000000D+02 -0.1665383543D-02
0.2421000000D+02 -0.6521590207D-02
0.9993000000D+01 -0.5889855625D-01
0.4305000000D+01 -0.1898516949D+00
0.1921000000D+01 -0.7823501817D+00
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.8663000000D+00 0.1000000000D+01
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.2475000000D+00 0.1000000000D+01
Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1009000000D+00 0.1000000000D+01
Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.4129000000D-01 0.1000000000D+01
Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.4375000000D+02 0.7374777917D-02
0.1033000000D+02 0.5601569072D-01
0.3226000000D+01 0.2391501837D+00
0.1127000000D+01 0.7900915312D+00
Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.4334000000D+00 0.1000000000D+01
Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.1808000000D+00 0.1000000000D+01
Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.7827000000D-01 0.1000000000D+01
Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.3372000000D-01 0.1000000000D+01
Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.1635000000D+01 0.1000000000D+01
Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.7410000000D+00 0.1000000000D+01
Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.3350000000D+00 0.1000000000D+01
Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
0.1519000000D+00 0.1000000000D+01
Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
0.6860000000D+00 0.1000000000D+01
Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
0.4010000000D+00 0.1000000000D+01
Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
0.2350000000D+00 0.1000000000D+01
Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
0.6030000000D+00 0.1000000000D+01
Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
0.3240000000D+00 0.1000000000D+01
Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
0.5100000000D+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, 149 primitive gaussians, 126 cartesian basis functions
2 alpha electrons 2 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 14:51:10 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= 3.44D-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 14:51:10 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 14:51:10 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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= -14.5160776946844
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) (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)
(T2G) (T2G) (T2G) (EG) (EG) (EU) (EU) (T2U) (T2U)
(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (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)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Mon Apr 1 14:51:11 2019, MaxMem= 13421772800 cpu: 19.4
(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=25333951.
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= -14.5669916524007
DIIS: error= 4.92D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.5669916524007 IErMin= 1 ErrMin= 4.92D-02
ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02
IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.373 Goal= None Shift= 0.000
GapD= 0.373 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.29D-04 MaxDP=2.81D-02 OVMax= 1.94D-02
Cycle 2 Pass 1 IDiag 1:
E= -14.5698522105833 Delta-E= -0.002860558183 Rises=F Damp=T
DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.5698522105833 IErMin= 2 ErrMin= 2.63D-02
ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.87D-02
IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
Coeff-Com: -0.114D+01 0.214D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.837D+00 0.184D+01
Gap= 0.348 Goal= None Shift= 0.000
RMSDP=4.68D-04 MaxDP=2.61D-02 DE=-2.86D-03 OVMax= 4.29D-03
Cycle 3 Pass 1 IDiag 1:
E= -14.5730059509022 Delta-E= -0.003153740319 Rises=F Damp=F
DIIS: error= 5.30D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.5730059509022 IErMin= 3 ErrMin= 5.30D-04
ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 5.33D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
Coeff-Com: 0.271D+00-0.533D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.269D+00-0.530D+00 0.126D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=8.71D-05 MaxDP=6.40D-03 DE=-3.15D-03 OVMax= 2.02D-03
Cycle 4 Pass 1 IDiag 1:
E= -14.5730108133743 Delta-E= -0.000004862472 Rises=F Damp=F
DIIS: error= 3.90D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.5730108133743 IErMin= 4 ErrMin= 3.90D-05
ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.12D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
Coeff: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.96D-05 MaxDP=1.45D-03 DE=-4.86D-06 OVMax= 4.27D-04
Cycle 5 Pass 1 IDiag 1:
E= -14.5730109352971 Delta-E= -0.000000121923 Rises=F Damp=F
DIIS: error= 1.24D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.5730109352971 IErMin= 5 ErrMin= 1.24D-06
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
Coeff: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.22D-07 OVMax= 1.76D-05
Cycle 6 Pass 1 IDiag 1:
E= -14.5730109354965 Delta-E= -0.000000000199 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -14.5730109354965 IErMin= 6 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 3.23D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
Coeff: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07
Cycle 7 Pass 1 IDiag 1:
E= -14.5730109354967 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.58D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -14.5730109354967 IErMin= 7 ErrMin= 5.58D-09
ErrMax= 5.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
Coeff-Com: 0.119D+01
Coeff: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
Coeff: 0.119D+01
Gap= 0.347 Goal= None Shift= 0.000
RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-2.95D-13 OVMax= 4.02D-08
SCF Done: E(ROHF) = -14.5730109355 A.U. after 7 cycles
NFock= 7 Conv=0.15D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 14:51:22 2019, MaxMem= 13421772800 cpu: 259.0
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 91
NBasis= 91 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 91 NOA= 2 NOB= 2 NVA= 89 NVB= 89
Singles contribution to E2= -0.1272101271D-18
Leave Link 801 at Mon Apr 1 14:51:28 2019, MaxMem= 13421772800 cpu: 142.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 13421238480
LASXX= 94149 LTotXX= 94149 LenRXX= 94149
LTotAB= 98848 MaxLAS= 1456182 LenRXY= 1456182
NonZer= 1570842 LenScr= 2883584 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 4433915
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 13421238480
LASXX= 94149 LTotXX= 94149 LenRXX= 1456182
LTotAB= 94107 MaxLAS= 1456182 LenRXY= 94107
NonZer= 1570842 LenScr= 2883584 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 4433873
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7193820984D-04 E2= -0.6261552881D-03
alpha-beta T2 = 0.3029635179D-01 E2= -0.5374518318D-01
beta-beta T2 = 0.7193820984D-04 E2= -0.6261552881D-03
ANorm= 0.1015106018D+01
E2 = -0.5499749375D-01 EUMP2 = -0.14628008429251D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14628008429D+02
Leave Link 804 at Mon Apr 1 14:51:32 2019, MaxMem= 13421772800 cpu: 91.1
(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=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
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
MP4(R+Q)= 0.10560211D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.0032030D-03 conv= 1.00D-05.
RLE energy= -0.0539877035
E3= -0.95315340D-02 EROMP3= -0.14637539963D+02
E4(SDQ)= -0.42361742D-02 ROMP4(SDQ)= -0.14641776138D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.53968816E-01 E(Corr)= -14.626979752
NORM(A)= 0.10140579D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 7.7344996D-02 conv= 1.00D-05.
RLE energy= -0.0548854460
DE(Corr)= -0.63208104E-01 E(CORR)= -14.636219039 Delta=-9.24D-03
NORM(A)= 0.10150003D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 7.3878732D-02 conv= 1.00D-05.
RLE energy= -0.0576206639
DE(Corr)= -0.63650347E-01 E(CORR)= -14.636661282 Delta=-4.42D-04
NORM(A)= 0.10185016D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 6.3138969D-02 conv= 1.00D-05.
RLE energy= 15.3605902116
DE(Corr)= -0.65019851E-01 E(CORR)= -14.638030787 Delta=-1.37D-03
NORM(A)= 0.72463849D+02
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.3399377D+03 conv= 1.00D-05.
RLE energy= -0.0663200148
DE(Corr)= 5967.9889 E(CORR)= 5953.4158940 Delta= 5.97D+03
NORM(A)= 0.10334080D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.8405256D-02 conv= 1.00D-05.
RLE energy= -0.0722050484
DE(Corr)= -0.69404004E-01 E(CORR)= -14.642414940 Delta=-5.97D+03
NORM(A)= 0.10464632D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.1013834D-02 conv= 1.00D-05.
RLE energy= -0.0719970336
DE(Corr)= -0.72282716E-01 E(CORR)= -14.645293652 Delta=-2.88D-03
NORM(A)= 0.10459125D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.1486760D-02 conv= 1.00D-05.
RLE energy= -0.0720716152
DE(Corr)= -0.72181956E-01 E(CORR)= -14.645192892 Delta= 1.01D-04
NORM(A)= 0.10460932D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.

2
G09/Small_core/Atoms/v5z/C.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
C

10
G09/Small_core/Atoms/v5z/C.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
C

2482
G09/Small_core/Atoms/v5z/C.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/Cl.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Cl

10
G09/Small_core/Atoms/v5z/Cl.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Cl

2760
G09/Small_core/Atoms/v5z/Cl.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/F.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
F

10
G09/Small_core/Atoms/v5z/F.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
F

2481
G09/Small_core/Atoms/v5z/F.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/H.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
H

10
G09/Small_core/Atoms/v5z/H.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
H

532
G09/Small_core/Atoms/v5z/H.out Normal file
View File

@ -0,0 +1,532 @@
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/42184/Gau-44190.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44191.
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
29-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Mar 29 13:52:36 2019, MaxMem= 0 cpu: 0.0
(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 Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
(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 Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.7977000000D+00 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2581000000D+00 0.1000000000D+01
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.8989000000D-01 0.1000000000D+01
Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.1397000000D+01 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, 37 primitive gaussians, 35 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 Fri Mar 29 13:52:37 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= 1.32D-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 Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 13:52:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+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=-0.462514463259709
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) (?A) (?A) (A2U) (?A)
(?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG)
(T2G) (T2G) (T2G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Mar 29 13:52:37 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=2079030.
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=-0.495455813292184
DIIS: error= 1.98D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02
ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03
IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.434 Goal= None Shift= 0.000
GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02
Cycle 2 Pass 1 IDiag 1:
E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
Coeff-Com: 0.322D-02 0.997D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.309D-02 0.997D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03
Cycle 3 Pass 1 IDiag 1:
E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F
DIIS: error= 5.47D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04
ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
Coeff-Com: -0.202D-01 0.164D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.201D-01 0.163D-01 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03
Cycle 4 Pass 1 IDiag 1:
E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F
DIIS: error= 4.20D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F
DIIS: error= 2.62D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F
DIIS: error= 1.06D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09
ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09
SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles
NFock= 6 Conv=0.30D-09 -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= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.3
(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 30
NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.2923426524D-24
Leave Link 801 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33326122
LASXX= 1695 LTotXX= 1695 LenRXX= 1695
LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900
NonZer= 21420 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 741491
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 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00
Leave Link 804 at Fri Mar 29 13:52:38 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
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= 139889894135152
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 4357701 4325376 5177344 4194304 4128768 4194441
End 4390912 4355064 6160384 4194441 4128859 4195999
End1 4390912 4355064 6160384 4194441 4128859 4195999
Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999
Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999
Length 33211 29688 983040 137 91 1558
Number 16 25 30 110 201 203
Base 4128859 3997696 4915200 4063232 4194304 4128768
End 4130764 3997725 4915229 4063261 4195999 4147668
End1 4130764 4063232 4980736 4128768 4259840 4194304
Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768
Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768
Length 1905 29 29 29 1695 18900
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 4654856 4719492 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544
Length 60 1800 900 38 19 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 4357236 2097152 1310720 1769472 1835008 2031616
End 4357701 2097204 1310728 1769992 1835600 2031706
End1 4357701 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4357236 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 4522044 2293957 4357236 1704140 1114153
End1 3342336 4587520 2359296 4357236 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112
Length 60 60 197 2172 204 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2884484 4784188 2359355 1572870 4849671 4261640
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840
Length 900 60 59 6 7 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 5046301
End1 5111808
Wr Pntr 5046301
Rd Pntr 5046301
Length 29
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 68928 65536 65766 67998 68463 65826
End 131072 65566 65826 68463 68928 67998
End1 131072 65566 65826 68463 68928 67998
Wr Pntr 68928 65536 65766 67998 68463 65826
Rd Pntr 68928 65536 65766 67998 68463 65826
Length 62144 30 60 465 465 2172
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.

2
G09/Small_core/Atoms/v5z/Li.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Li

10
G09/Small_core/Atoms/v5z/Li.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Li

2434
G09/Small_core/Atoms/v5z/Li.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/Mg.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,1
Mg

10
G09/Small_core/Atoms/v5z/Mg.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Mg

2733
G09/Small_core/Atoms/v5z/Mg.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/N.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,4
N

10
G09/Small_core/Atoms/v5z/N.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,4
N

2414
G09/Small_core/Atoms/v5z/N.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/Na.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Na

10
G09/Small_core/Atoms/v5z/Na.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Na

2751
G09/Small_core/Atoms/v5z/Na.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/O.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
O

10
G09/Small_core/Atoms/v5z/O.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
O

2445
G09/Small_core/Atoms/v5z/O.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/P.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,4
P

10
G09/Small_core/Atoms/v5z/P.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,4
P

2732
G09/Small_core/Atoms/v5z/P.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/S.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
S

10
G09/Small_core/Atoms/v5z/S.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
S

2744
G09/Small_core/Atoms/v5z/S.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/Si.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
Si

10
G09/Small_core/Atoms/v5z/Si.inp Normal file
View File

@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
Si

2787
G09/Small_core/Atoms/v5z/Si.out Normal file
View File

File diff suppressed because it is too large Load Diff

6
G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template Normal file
View File

@ -0,0 +1,6 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2

8
G09/Small_core/Atoms/v5z/create_ezfio.sh Executable file
View File

@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done

19
G09/Small_core/Atoms/v5z/create_input.sh Executable file
View File

@ -0,0 +1,19 @@
#! /bin/bash
if [ $# != 1 ]
then
echo "Please provide template file"
fi
if [ $# = 1 ]
then
for XYZ in $( ls *.g09_zmat ); do
MOL=${XYZ%.*}
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
echo >> ${MOL}.inp
echo >> ${MOL}.inp
done
fi

15
G09/Small_core/Atoms/v5z/list_atoms Normal file
View File

@ -0,0 +1,15 @@
list_atom="
Be
Cl
C
F
H
Li
Mg
Na
N
O
P
Si
S
"

10
G09/Small_core/Atoms/v5z/run_g09.sh Executable file
View File

@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

8
G09/Small_core/Atoms/v5z/slurm-42184.out Normal file
View File

@ -0,0 +1,8 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ac9f, rsp 00007ffd7d23cd68, rbp 00007ffd7d23cd90
rsi 000000000000000b, rdi 000000000000ac9f, r8 00007f3ab83e9740
r9 0000000000000000, r10 00007ffd7d23c7e0, r11 0000000000000202
r12 00007ffd7d23d290, r13 000000000238f520, r14 00000000013c5630
r15 00007f3aa7729570
--- traceback not available

0
G09/Small_core/Atoms/v5z/slurm-42474.out Normal file
View File