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This commit is contained in:
Pierre-Francois Loos 2019-04-05 20:48:30 +02:00
parent 472a688d97
commit 322bb66fe2
496 changed files with 360221 additions and 0 deletions
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,1
Be

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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,3
C

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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,2
Cl

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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,2
F

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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,2
H

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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/43348/Gau-34020.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34021.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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 Apr 5 14:11:42 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 Apr 5 14:11:42 2019, MaxMem= 33554432 cpu: 0.1
(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 Fri Apr 5 14:11:42 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (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
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2974000000D-01 0.1000000000D+01
Atom H1 Shell 4 P 1 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1410000000D+00 0.1000000000D+01
There are 3 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 0 symmetry adapted cartesian basis functions of B2G symmetry.
There are 0 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 3 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 0 symmetry adapted basis functions of B2G symmetry.
There are 0 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
9 basis functions, 11 primitive gaussians, 9 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 Apr 5 14:11:43 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= 9 RedAO= T EigKep= 4.40D-01 NBF= 3 0 0 0 0 2 2 2
NBsUse= 9 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 0 0 0 2 2 2
Leave Link 302 at Fri Apr 5 14:11:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.30D+01 ExpMxC= 1.30D+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=-0.462129495034042
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.1
(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=823812.
IVT= 20404 IEndB= 20404 NGot= 33554432 MDV= 33532586
LenX= 33532586 LenY= 33531704
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= 45 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.494594221034353
DIIS: error= 2.22D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.494594221034353 IErMin= 1 ErrMin= 2.22D-02
ErrMax= 2.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-03 BMatP= 2.41D-03
IDIUse=3 WtCom= 7.78D-01 WtEn= 2.22D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.225 Goal= None Shift= 0.000
GapD= 0.225 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.48D-02 MaxDP=7.89D-02 OVMax= 1.32D-01
Cycle 2 Pass 1 IDiag 1:
E=-0.495424915573268 Delta-E= -0.000830694539 Rises=F Damp=T
DIIS: error= 1.18D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.495424915573268 IErMin= 2 ErrMin= 1.18D-02
ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-04 BMatP= 2.41D-03
IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
Coeff-Com: 0.158D+00 0.842D+00
Coeff-En: 0.401D+00 0.599D+00
Coeff: 0.187D+00 0.813D+00
Gap= 0.208 Goal= None Shift= 0.000
RMSDP=9.84D-03 MaxDP=7.35D-02 DE=-8.31D-04 OVMax= 1.16D-01
Cycle 3 Pass 1 IDiag 1:
E=-0.497284779539580 Delta-E= -0.001859863966 Rises=F Damp=F
DIIS: error= 1.33D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.497284779539580 IErMin= 2 ErrMin= 1.18D-02
ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 6.33D-04
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.204D+00 0.796D+00
Coeff: 0.000D+00 0.204D+00 0.796D+00
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=1.23D-02 MaxDP=7.11D-02 DE=-1.86D-03 OVMax= 9.44D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.499097406647923 Delta-E= -0.001812627108 Rises=F Damp=F
DIIS: error= 4.76D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499097406647923 IErMin= 4 ErrMin= 4.76D-03
ErrMax= 4.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 6.33D-04
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.76D-02
Coeff-Com: -0.272D+00 0.256D+00 0.593D+00 0.424D+00
Coeff-En: 0.000D+00 0.000D+00 0.200D+00 0.800D+00
Coeff: -0.259D+00 0.244D+00 0.574D+00 0.442D+00
Gap= 0.206 Goal= None Shift= 0.000
RMSDP=5.62D-03 MaxDP=3.37D-02 DE=-1.81D-03 OVMax= 3.71D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.499240496319395 Delta-E= -0.000143089671 Rises=F Damp=F
DIIS: error= 2.91D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499240496319395 IErMin= 5 ErrMin= 2.91D-03
ErrMax= 2.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 1.24D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.91D-02
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 1.12D-19
Inversion failed. Reducing to 4 matrices.
Coeff-Com: 0.646D-03-0.316D+00-0.704D-01 0.139D+01
Coeff-En: 0.000D+00 0.000D+00 0.365D+00 0.635D+00
Coeff: 0.628D-03-0.307D+00-0.577D-01 0.136D+01
Gap= 0.202 Goal= None Shift= 0.000
RMSDP=2.04D-03 MaxDP=1.21D-02 DE=-1.43D-04 OVMax= 1.69D-02
Cycle 6 Pass 1 IDiag 1:
E=-0.499333559117194 Delta-E= -0.000093062798 Rises=F Damp=F
DIIS: error= 2.34D-04 at cycle 6 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499333559117194 IErMin= 5 ErrMin= 2.34D-04
ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 3.56D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 1.80D-21
Inversion failed. Reducing to 4 matrices.
Coeff-Com: -0.179D+00-0.464D-01 0.814D+00 0.412D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.179D+00-0.462D-01 0.812D+00 0.413D+00
Gap= 0.203 Goal= None Shift= 0.000
RMSDP=7.80D-05 MaxDP=4.55D-04 DE=-9.31D-05 OVMax= 5.79D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.499334053780148 Delta-E= -0.000000494663 Rises=F Damp=F
DIIS: error= 1.40D-04 at cycle 7 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499334053780148 IErMin= 5 ErrMin= 1.40D-04
ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 2.91D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 2.19D-21
Inversion failed. Reducing to 4 matrices.
Coeff-Com: 0.104D-02 0.841D-02-0.123D+01 0.222D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.103D-02 0.840D-02-0.123D+01 0.222D+01
Gap= 0.203 Goal= None Shift= 0.000
RMSDP=1.09D-04 MaxDP=6.41D-04 DE=-4.95D-07 OVMax= 8.31D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.499334315437237 Delta-E= -0.000000261657 Rises=F Damp=F
DIIS: error= 4.01D-07 at cycle 8 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499334315437237 IErMin= 5 ErrMin= 4.01D-07
ErrMax= 4.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-13 BMatP= 1.00D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 2.59D-23
Inversion failed. Reducing to 4 matrices.
Coeff-Com: 0.286D-04 0.235D-02-0.473D-03 0.998D+00
Coeff: 0.286D-04 0.235D-02-0.473D-03 0.998D+00
Gap= 0.203 Goal= None Shift= 0.000
RMSDP=3.33D-07 MaxDP=1.94D-06 DE=-2.62D-07 OVMax= 2.47D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.499334315439585 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.75D-09 at cycle 9 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499334315439585 IErMin= 5 ErrMin= 1.75D-09
ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-17 BMatP= 9.13D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det= 4.30D-29
Inversion failed. Reducing to 4 matrices.
Coeff-Com: -0.661D-05 0.229D-04-0.254D-03 0.100D+01
Coeff: -0.661D-05 0.229D-04-0.254D-03 0.100D+01
Gap= 0.203 Goal= None Shift= 0.000
RMSDP=1.34D-09 MaxDP=7.89D-09 DE=-2.35D-12 OVMax= 1.03D-08
SCF Done: E(ROHF) = -0.499334315440 A.U. after 9 cycles
NFock= 9 Conv=0.13D-08 -V/T= 2.0029
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.978841544996D-01 PE=-9.972184699392D-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 Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.2
(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 9
NBasis= 9 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 9 NOA= 1 NOB= 0 NVA= 8 NVB= 9
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.1432136887D-23
Leave Link 801 at Fri Apr 5 14:11:44 2019, MaxMem= 33554432 cpu: 0.1
(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= 33446542
LASXX= 48 LTotXX= 48 LenRXX= 48
LTotAB= 81 MaxLAS= 405 LenRXY= 405
NonZer= 459 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 721349
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 = -0.1432136887D-23 EUMP2 = -0.49933431543958D+00
Leave Link 804 at Fri Apr 5 14:11:45 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=803488.
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= 45 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= 140310154435136
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 4329895 4325376 5177344 4194304 4128768 4194320
End 4390912 4329444 6160384 4194320 4128783 4194352
End1 4390912 4329444 6160384 4194320 4128783 4194352
Wr Pntr 4329895 4325376 5177344 4194304 4128768 4194352
Rd Pntr 4329916 4325376 5177344 4194320 4128783 4194352
Length 61017 4068 983040 16 15 32
Number 16 25 30 110 201 203
Base 4128783 3997696 4915200 4063232 4194304 4128768
End 4128849 3997704 4915208 4063240 4194352 4129173
End1 4128849 4063232 4980736 4128768 4259840 4194304
Wr Pntr 4128783 3997696 4915208 4063232 4194304 4128768
Rd Pntr 4128849 3997704 4915208 4063232 4194304 4128768
Length 66 8 8 8 48 405
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725014 983044 1048598 2621470 2818093
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 4118 4 22 30 45
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2752692 2687111 3014665 2949255 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 180 135 9 135 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145746 3080210 3342417 3407953 3473453 3538989
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145746 3080192 3342336 3407872 3473408 3538944
Length 18 18 81 81 45 45
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3735597 3211309 3801133 3866669 3932241 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3801133 3866669 3932160 4456448
Length 45 45 45 45 81 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587538 4653218 4718673 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587538 4653056 4718592 1376256 1245184 1900544
Length 18 162 81 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4390912
End 1441793 1185754 3604489 3670025 2162928 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 9 9 240 2
Number 571 577 579 580 581 582
Base 4329850 2097152 1310720 1769472 1835008 2031616
End 4329895 2097204 1310728 1769616 1835224 2031643
End1 4329895 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4329850 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4329850 2097152 1310720 1769472 1835008 2031616
Length 45 52 8 144 216 27
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 4329444 1703936 1114112
End 3276818 4522002 2293957 4329850 1704054 1114153
End1 3342336 4587520 2359296 4329850 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4329444 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4329850 1703936 1114112
Length 18 18 197 406 118 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2883665 4784146 2359355 1572870 4849666 4260002
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849666 4259840
Length 81 18 59 6 2 162
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 5046280
End1 5111808
Wr Pntr 5046280
Rd Pntr 5046280
Length 8
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 66280 65536 65766 66190 66235 65784
End 131072 65566 65784 66235 66280 66190
End1 131072 65566 65784 66235 66280 66190
Wr Pntr 66280 65536 65766 66190 66235 65784
Rd Pntr 66280 65536 65766 66190 66235 65784
Length 64792 30 18 45 45 406
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/avdz/Li.g09_zmat Normal file
View File

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

8
G09/Small_core/Atoms/avdz/Li.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,2
Li

1020
G09/Small_core/Atoms/avdz/Li.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avdz/Mg.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,1
Mg

1170
G09/Small_core/Atoms/avdz/Mg.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avdz/N.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,4
N

1046
G09/Small_core/Atoms/avdz/N.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avdz/Na.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,2
Na

1160
G09/Small_core/Atoms/avdz/Na.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avdz/O.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,3
O

1100
G09/Small_core/Atoms/avdz/O.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avdz/P.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,4
P

1220
G09/Small_core/Atoms/avdz/P.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avdz/S.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,3
S

1244
G09/Small_core/Atoms/avdz/S.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avdz/Si.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2
0,3
Si

1311
G09/Small_core/Atoms/avdz/Si.out Normal file
View File

File diff suppressed because it is too large Load Diff

4
G09/Small_core/Atoms/avdz/ccsdt_sc_avdz.template Normal file
View File

@ -0,0 +1,4 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
G2

8
G09/Small_core/Atoms/avdz/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/avdz/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/avdz/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/avdz/run_g09.sh Executable file
View File

@ -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/avdz/slurm-43348.out Normal file
View File

@ -0,0 +1,8 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 00000000000084e5, rsp 00007ffde0644ab8, rbp 00007ffde0644ae0
rsi 000000000000000b, rdi 00000000000084e5, r8 00007f9c91b9b740
r9 0000000000000000, r10 00007ffde0644520, r11 0000000000000206
r12 00007ffde0644fe0, r13 000000000238f520, r14 00000000013c5630
r15 00007f9c80e9da40
--- traceback not available

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

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

8
G09/Small_core/Atoms/avqz/Be.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
G2
0,1
Be

4281
G09/Small_core/Atoms/avqz/Be.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avqz/C.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
G2
0,3
C

4324
G09/Small_core/Atoms/avqz/C.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avqz/Cl.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
G2
0,2
Cl

4704
G09/Small_core/Atoms/avqz/Cl.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avqz/F.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
G2
0,2
F

4313
G09/Small_core/Atoms/avqz/F.out Normal file
View File

File diff suppressed because it is too large Load Diff

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

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

8
G09/Small_core/Atoms/avqz/H.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
G2
0,2
H

586
G09/Small_core/Atoms/avqz/H.out Normal file
View File

@ -0,0 +1,586 @@
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/43351/Gau-34770.inp" -scrdir="/mnt/beegfs/tmpdir/43351/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34771.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVQZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,7=10,11=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 Apr 5 16:21:46 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 Apr 5 16:21:47 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 Apr 5 16:21:47 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2363000000D-01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.8480000000D-01 0.1000000000D+01
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.1900000000D+00 0.1000000000D+01
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.1397000000D+01 0.1000000000D+01
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.3600000000D+00 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 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 11 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 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.
46 basis functions, 57 primitive gaussians, 55 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 Apr 5 16:21:48 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= 46 RedAO= T EigKep= 9.12D-02 NBF= 11 3 3 3 2 8 8 8
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
Leave Link 302 at Fri Apr 5 16:21:48 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 16:21:48 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.36D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+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=-0.462739098644395
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U)
(T2U) (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
(EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Apr 5 16:21:49 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=2565826.
IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
LenX= 33365414 LenY= 33361948
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.495023258927975
DIIS: error= 2.21D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495023258927975 IErMin= 1 ErrMin= 2.21D-02
ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-03 BMatP= 2.48D-03
IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.202 Goal= None Shift= 0.000
GapD= 0.202 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.13D-03 MaxDP=7.43D-02 OVMax= 1.34D-01
Cycle 2 Pass 1 IDiag 1:
E=-0.495994051581377 Delta-E= -0.000970792653 Rises=F Damp=T
DIIS: error= 9.18D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.495994051581377 IErMin= 2 ErrMin= 9.18D-03
ErrMax= 9.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-04 BMatP= 2.48D-03
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.18D-02
Coeff-Com: 0.125D+00 0.875D+00
Coeff-En: 0.377D+00 0.623D+00
Coeff: 0.148D+00 0.852D+00
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=2.04D-03 MaxDP=6.11D-02 DE=-9.71D-04 OVMax= 1.25D-01
Cycle 3 Pass 1 IDiag 1:
E=-0.497287429030916 Delta-E= -0.001293377450 Rises=F Damp=F
DIIS: error= 1.19D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.497287429030916 IErMin= 2 ErrMin= 9.18D-03
ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-03 BMatP= 5.78D-04
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.349D+00 0.651D+00
Coeff: 0.000D+00 0.349D+00 0.651D+00
Gap= 0.190 Goal= None Shift= 0.000
RMSDP=2.05D-03 MaxDP=6.35D-02 DE=-1.29D-03 OVMax= 9.61D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.499764596265861 Delta-E= -0.002477167235 Rises=F Damp=F
DIIS: error= 3.57D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499764596265861 IErMin= 4 ErrMin= 3.57D-03
ErrMax= 3.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 5.78D-04
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02
Coeff-Com: -0.239D+00 0.126D+00 0.396D+00 0.716D+00
Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00
Coeff: -0.230D+00 0.122D+00 0.388D+00 0.721D+00
Gap= 0.181 Goal= None Shift= 0.000
RMSDP=7.87D-04 MaxDP=2.42D-02 DE=-2.48D-03 OVMax= 2.33D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.499926863559042 Delta-E= -0.000162267293 Rises=F Damp=F
DIIS: error= 1.17D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499926863559042 IErMin= 5 ErrMin= 1.17D-03
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 1.02D-04
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
Coeff-Com: -0.397D-02 0.289D-01-0.101D+00-0.101D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.153D+00 0.847D+00
Coeff: -0.392D-02 0.285D-01-0.100D+00-0.985D-01 0.117D+01
Gap= 0.179 Goal= None Shift= 0.000
RMSDP=1.10D-04 MaxDP=3.60D-03 DE=-1.62D-04 OVMax= 6.55D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.499947878827431 Delta-E= -0.000021015268 Rises=F Damp=F
DIIS: error= 1.80D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499947878827431 IErMin= 6 ErrMin= 1.80D-04
ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 8.16D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03
Coeff-Com: -0.110D-01 0.939D-02 0.373D-01 0.130D-01-0.398D+00 0.135D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.109D-01 0.937D-02 0.373D-01 0.129D-01-0.397D+00 0.135D+01
Gap= 0.179 Goal= None Shift= 0.000
RMSDP=1.47D-05 MaxDP=6.10D-04 DE=-2.10D-05 OVMax= 4.33D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.499948133533102 Delta-E= -0.000000254706 Rises=F Damp=F
DIIS: error= 1.04D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.499948133533102 IErMin= 7 ErrMin= 1.04D-04
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 1.86D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
Coeff-Com: -0.107D-02 0.996D-03 0.139D-02 0.631D-02-0.847D-01-0.166D+00
Coeff-Com: 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.107D-02 0.995D-03 0.139D-02 0.630D-02-0.846D-01-0.165D+00
Coeff: 0.124D+01
Gap= 0.179 Goal= None Shift= 0.000
RMSDP=1.09D-05 MaxDP=3.50D-04 DE=-2.55D-07 OVMax= 6.53D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.499948320380231 Delta-E= -0.000000186847 Rises=F Damp=F
DIIS: error= 8.41D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin=-0.499948320380231 IErMin= 8 ErrMin= 8.41D-06
ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-10 BMatP= 7.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01
Coeff-Com: -0.670D-01 0.108D+01
Coeff: 0.456D-05-0.488D-05-0.150D-04-0.106D-03 0.367D-03-0.133D-01
Coeff: -0.670D-01 0.108D+01
Gap= 0.179 Goal= None Shift= 0.000
RMSDP=8.74D-07 MaxDP=2.89D-05 DE=-1.87D-07 OVMax= 5.38D-05
Cycle 9 Pass 1 IDiag 1:
E=-0.499948321469066 Delta-E= -0.000000001089 Rises=F Damp=F
DIIS: error= 5.65D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin=-0.499948321469066 IErMin= 9 ErrMin= 5.65D-08
ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-14 BMatP= 4.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03
Coeff-Com: 0.108D-02-0.130D-01 0.101D+01
Coeff: 0.871D-08-0.249D-07 0.120D-07 0.211D-06 0.896D-05 0.242D-03
Coeff: 0.108D-02-0.130D-01 0.101D+01
Gap= 0.179 Goal= None Shift= 0.000
RMSDP=6.18D-09 MaxDP=1.91D-07 DE=-1.09D-09 OVMax= 3.76D-07
SCF Done: E(ROHF) = -0.499948321469 A.U. after 9 cycles
NFock= 9 Conv=0.62D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.998078701148D-01 PE=-9.997561915839D-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 Apr 5 16:21:50 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 46
NBasis= 46 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 46 NOA= 1 NOB= 0 NVA= 45 NVB= 46
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.4561280817D-19
Leave Link 801 at Fri Apr 5 16:21:51 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= 33301082
LASXX= 6184 LTotXX= 6184 LenRXX= 6184
LTotAB= 6839 MaxLAS= 70840 LenRXY= 70840
NonZer= 77602 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 797920
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 = -0.4561280817D-19 EUMP2 = -0.49994832146907D+00
Leave Link 804 at Fri Apr 5 16:21:51 2019, MaxMem= 33554432 cpu: 0.3
(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=2533663.
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= 1081 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= 139673169552816
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6225920 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4398425 4390912 5242880 4915200 4128768 4915523
End 4456448 4392640 6225920 4915523 4128963 4921384
End1 4456448 4392640 6225920 4915523 4128963 4921384
Wr Pntr 4398425 4390912 5242880 4915200 4128768 4921384
Rd Pntr 4398769 4390912 5242880 4915523 4128963 4921384
Length 58023 1728 983040 323 195 5861
Number 16 25 30 110 201 203
Base 4128963 3997696 4980736 4063232 4915200 4128768
End 4135607 3997741 4980781 4063277 4921384 4199608
End1 4135607 4063232 5046272 4128768 4980736 4259840
Wr Pntr 4128963 3997696 4980781 4063232 4915200 4128768
Rd Pntr 4135607 3997741 4980781 4063232 4915200 4128768
Length 6644 45 45 45 6184 70840
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725070 983044 1048598 2621470 2819129
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 4174 4 22 30 1081
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2756836 2690219 3014702 2952363 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 4324 3243 46 3243 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145820 3080284 3344452 3409988 3474489 3540025
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145820 3080192 3342336 3407872 3473408 3538944
Length 92 92 2116 2116 1081 1081
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3736633 3212345 3802169 3867705 3934276 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3802169 3867705 3932160 4456448
Length 1081 1081 1081 1081 2116 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587612 4657288 4720708 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587612 4653056 4718592 1376256 1245184 1900544
Length 92 4232 2116 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604526 3670062 2163360 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 46 46 672 2
Number 571 577 579 580 581 582
Base 4397344 2097152 1310720 1769472 1835008 2031616
End 4398425 2097204 1310728 1770280 1835888 2031754
End1 4398425 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4397344 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4397344 2097152 1310720 1769472 1835008 2031616
Length 1081 52 8 808 880 138
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5177344 2490368 2555904
End 1966082 2228230 786434 5178414 2490369 2555905
End1 2031616 2293760 851968 5242880 2555904 2621440
Wr Pntr 1966080 2228224 786432 5177344 2490368 2555904
Rd Pntr 1966080 2228224 786432 5177344 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4392640 1703936 1114112
End 3276892 4522076 2293957 4397344 1704208 1114153
End1 3342336 4587520 2359296 4397344 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4392640 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4397344 1703936 1114112
Length 92 92 197 4704 272 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2885700 4784220 2359355 1572870 4849674 4264072
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849674 4259840
Length 2116 92 59 6 10 4232
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 5046272
End 327700 196808 262236 131272 954472 5046343
End1 393216 262144 327680 196608 983040 5111808
Wr Pntr 327680 196608 262144 131272 851968 5046272
Rd Pntr 327680 196608 262144 131272 851968 5046272
Length 20 200 92 200 102504 71
Number 2999
Base 5111808
End 5111853
End1 5177344
Wr Pntr 5111853
Rd Pntr 5111853
Length 45
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 72724 65536 65766 70562 71643 65858
End 131072 65566 65858 71643 72724 70562
End1 131072 65566 65858 71643 72724 70562
Wr Pntr 72724 65536 65766 70562 71643 65858
Rd Pntr 72724 65536 65766 70562 71643 65858
Length 58348 30 92 1081 1081 4704
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/avqz/Li.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Li

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

4273
G09/Small_core/Atoms/avqz/Li.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

4679
G09/Small_core/Atoms/avqz/Mg.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

4298
G09/Small_core/Atoms/avqz/N.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

4681
G09/Small_core/Atoms/avqz/Na.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

4351
G09/Small_core/Atoms/avqz/O.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

4691
G09/Small_core/Atoms/avqz/P.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

4723
G09/Small_core/Atoms/avqz/S.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

4720
G09/Small_core/Atoms/avqz/Si.out Normal file
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File diff suppressed because it is too large Load Diff

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

8
G09/Small_core/Atoms/avqz/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/avqz/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/avqz/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/avqz/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/avqz/slurm-43351.out Normal file
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@ -0,0 +1,8 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 00000000000087d3, rsp 00007ffcd9f08eb8, rbp 00007ffcd9f08ee0
rsi 000000000000000b, rdi 00000000000087d3, r8 00007f0842645740
r9 0000000000000000, r10 00007ffcd9f08920, r11 0000000000000206
r12 00007ffcd9f093e0, r13 000000000238f520, r14 00000000013c5630
r15 00007f0831a7e5b0
--- traceback not available

2
G09/Small_core/Atoms/avtz/Be.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,1
Be

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

1983
G09/Small_core/Atoms/avtz/Be.out Normal file
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File diff suppressed because it is too large Load Diff

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

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

2059
G09/Small_core/Atoms/avtz/C.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/avtz/Cl.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Cl

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

2223
G09/Small_core/Atoms/avtz/Cl.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/avtz/F.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
F

Some files were not shown because too many files have changed in this diff Show More