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This commit is contained in:
Pierre-Francois Loos 2019-03-29 20:00:57 +01:00
parent dc2255d730
commit d77728c36e
45 changed files with 31934 additions and 0 deletions
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
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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/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
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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
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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/vqz/Li.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Li

8
G09/Small_core/Atoms/vqz/Li.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,2
Li

2434
G09/Small_core/Atoms/vqz/Li.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/vqz/Mg.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,1
Mg

8
G09/Small_core/Atoms/vqz/Mg.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,1
Mg

2733
G09/Small_core/Atoms/vqz/Mg.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/vqz/N.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,4
N

8
G09/Small_core/Atoms/vqz/N.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,4
N

2414
G09/Small_core/Atoms/vqz/N.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/vqz/Na.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Na

8
G09/Small_core/Atoms/vqz/Na.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,2
Na

2751
G09/Small_core/Atoms/vqz/Na.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/vqz/O.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
O

8
G09/Small_core/Atoms/vqz/O.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,3
O

2445
G09/Small_core/Atoms/vqz/O.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/vqz/P.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,4
P

8
G09/Small_core/Atoms/vqz/P.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,4
P

2732
G09/Small_core/Atoms/vqz/P.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/vqz/S.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
S

8
G09/Small_core/Atoms/vqz/S.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,3
S

2744
G09/Small_core/Atoms/vqz/S.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/vqz/Si.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
Si

8
G09/Small_core/Atoms/vqz/Si.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,3
Si

2787
G09/Small_core/Atoms/vqz/Si.out Normal file
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File diff suppressed because it is too large Load Diff

4
G09/Small_core/Atoms/vqz/ccsdt_sc_vqz.template Normal file
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@ -0,0 +1,4 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2

8
G09/Small_core/Atoms/vqz/create_ezfio.sh Executable file
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@ -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/vqz/create_input.sh Executable file
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@ -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/vqz/list_atoms Normal file
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@ -0,0 +1,15 @@
list_atom="
Be
Cl
C
F
H
Li
Mg
Na
N
O
P
Si
S
"

10
G09/Small_core/Atoms/vqz/run_g09.sh Executable file
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@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -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/vqz/slurm-42184.out Normal file
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@ -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