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srDFT_G2/G09/Small_core/Atoms/avdz/Na.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=Na.inp
Output=Na.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-34058.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34059.
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 14:14:26 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Na
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 23
AtmWgt= 22.9897697
NucSpn= 3
AtZEff= 0.0000000
NQMom= 10.4000000
NMagM= 2.2175200
AtZNuc= 11.0000000
Leave Link 101 at Fri Apr 5 14:14:26 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 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group OH[O(Na)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Apr 5 14:14:27 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.
Ernie: 10 primitive shells out of 53 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.3170000000D+05 0.4576968739D-03
0.4755000000D+04 0.3541553722D-02
0.1082000000D+04 0.1821428338D-01
0.3064000000D+03 0.7147404359D-01
0.9953000000D+02 0.2117356273D+00
0.3542000000D+02 0.4147602122D+00
0.1330000000D+02 0.3709987233D+00
0.4392000000D+01 0.6338688302D-01
0.5889000000D+00 0.6939680803D-02
Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1082000000D+04 -0.4526150790D-04
0.3064000000D+03 -0.5966383369D-03
0.9953000000D+02 -0.5970014817D-02
0.3542000000D+02 -0.3483655995D-01
0.1330000000D+02 -0.9981709905D-01
0.4392000000D+01 0.9835167592D-01
0.1676000000D+01 0.5860734427D+00
0.5889000000D+00 0.4323455809D+00
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1082000000D+04 0.1131296858D-04
0.3064000000D+03 -0.4558907345D-04
0.3542000000D+02 -0.1922093388D-02
0.1330000000D+02 -0.1365091354D-02
0.4392000000D+01 -0.4329042791D-02
0.1676000000D+01 0.1538630902D-01
0.5889000000D+00 -0.1890802127D+00
0.5640000000D-01 0.1064412228D+01
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.2307000000D-01 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.7245400000D-02 0.1000000000D+01
Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.1381000000D+03 0.5803313987D-02
0.3224000000D+02 0.4162329754D-01
0.9985000000D+01 0.1630754189D+00
0.3484000000D+01 0.3598154996D+00
0.1231000000D+01 0.4506550210D+00
0.4177000000D+00 0.2276666773D+00
Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.3224000000D+02 0.2244409400D-03
0.9985000000D+01 -0.1037541740D-02
0.3484000000D+01 0.1672012306D-02
0.1231000000D+01 -0.1614034108D-01
0.4177000000D+00 0.1370817258D-01
0.6513000000D-01 0.9966411495D+00
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.2053000000D-01 0.1000000000D+01
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.6157530000D-02 0.1000000000D+01
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.9730000000D-01 0.1000000000D+01
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.4674443000D-01 0.1000000000D+01
There are 11 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 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 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 0 symmetry adapted basis functions of AU symmetry.
There are 4 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
27 basis functions, 81 primitive gaussians, 29 cartesian basis functions
6 alpha electrons 5 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 14:14:27 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= 27 RedAO= T EigKep= 1.36D-01 NBF= 9 2 2 2 0 4 4 4
NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
Leave Link 302 at Fri Apr 5 14:14:27 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 14:14:27 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -161.623801977549
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
(T2G) (T2G) (T2G) (EG) (EG)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Apr 5 14:14:28 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=938796.
IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
LenX= 33508436 LenY= 33507154
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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -161.849436184472
DIIS: error= 8.61D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.849436184472 IErMin= 1 ErrMin= 8.61D-03
ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 2.88D-03
IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.075 Goal= None Shift= 0.000
GapD= 0.075 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.84D-03 MaxDP=2.44D-02 OVMax= 1.03D-02
Cycle 2 Pass 1 IDiag 1:
E= -161.851156633989 Delta-E= -0.001720449517 Rises=F Damp=T
DIIS: error= 4.64D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.851156633989 IErMin= 2 ErrMin= 4.64D-03
ErrMax= 4.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-04 BMatP= 2.88D-03
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.64D-02
Coeff-Com: -0.112D+01 0.212D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.107D+01 0.207D+01
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=1.75D-03 MaxDP=1.31D-02 DE=-1.72D-03 OVMax= 1.77D-02
Cycle 3 Pass 1 IDiag 1:
E= -161.853021438785 Delta-E= -0.001864804796 Rises=F Damp=F
DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.853021438785 IErMin= 3 ErrMin= 5.27D-04
ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 8.09D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
Coeff-Com: -0.450D+00 0.836D+00 0.614D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.448D+00 0.832D+00 0.616D+00
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=9.10D-04 MaxDP=1.74D-02 DE=-1.86D-03 OVMax= 1.24D-02
Cycle 4 Pass 1 IDiag 1:
E= -161.853040124225 Delta-E= -0.000018685441 Rises=F Damp=F
DIIS: error= 3.29D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.853040124225 IErMin= 4 ErrMin= 3.29D-05
ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 2.77D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.111D-01-0.279D-01 0.390D-01 0.978D+00
Coeff: 0.111D-01-0.279D-01 0.390D-01 0.978D+00
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=4.76D-05 MaxDP=9.73D-04 DE=-1.87D-05 OVMax= 4.43D-04
Cycle 5 Pass 1 IDiag 1:
E= -161.853040313863 Delta-E= -0.000000189637 Rises=F Damp=F
DIIS: error= 4.03D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.853040313863 IErMin= 5 ErrMin= 4.03D-06
ErrMax= 4.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 4.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01
Coeff: -0.137D-02 0.318D-02 0.493D-02-0.769D-01 0.107D+01
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=7.87D-06 MaxDP=1.62D-04 DE=-1.90D-07 OVMax= 9.01D-05
Cycle 6 Pass 1 IDiag 1:
E= -161.853040314977 Delta-E= -0.000000001114 Rises=F Damp=F
DIIS: error= 4.41D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.853040314977 IErMin= 6 ErrMin= 4.41D-07
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-12 BMatP= 2.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01
Coeff: -0.612D-04 0.111D-03-0.102D-02 0.205D-03-0.308D-01 0.103D+01
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=6.53D-07 MaxDP=1.20D-05 DE=-1.11D-09 OVMax= 9.65D-06
Cycle 7 Pass 1 IDiag 1:
E= -161.853040314990 Delta-E= -0.000000000013 Rises=F Damp=F
DIIS: error= 1.13D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.853040314990 IErMin= 7 ErrMin= 1.13D-08
ErrMax= 1.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-15 BMatP= 1.91D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01
Coeff-Com: 0.108D+01
Coeff: -0.906D-06 0.241D-05 0.590D-04-0.122D-03 0.305D-02-0.797D-01
Coeff: 0.108D+01
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=1.61D-08 MaxDP=2.85D-07 DE=-1.29D-11 OVMax= 2.50D-07
Cycle 8 Pass 1 IDiag 1:
E= -161.853040314990 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.05D-10 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -161.853040314990 IErMin= 8 ErrMin= 5.05D-10
ErrMax= 5.05D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-18 BMatP= 1.65D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03
Coeff-Com: -0.108D-01 0.101D+01
Coeff: -0.994D-07 0.205D-06-0.577D-07-0.640D-06 0.105D-04-0.581D-03
Coeff: -0.108D-01 0.101D+01
Gap= 0.062 Goal= None Shift= 0.000
RMSDP=6.46D-10 MaxDP=1.11D-08 DE=-2.56D-13 OVMax= 1.03D-08
SCF Done: E(ROHF) = -161.853040315 A.U. after 8 cycles
NFock= 8 Conv=0.65D-09 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.618420824330D+02 PE=-3.897079965488D+02 EE= 6.601287380084D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 14:14:29 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
ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.45D-05
Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 1.43D-05
Largest core mixing into a valence orbital is 1.37D-05
Range of M.O.s used for correlation: 2 27
NBasis= 27 NAE= 6 NBE= 5 NFC= 1 NFV= 0
NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22
Singles contribution to E2= -0.2450712991D-04
Leave Link 801 at Fri Apr 5 14:14:29 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33364433
LASXX= 4852 LTotXX= 4852 LenRXX= 4852
LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550
NonZer= 62010 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 782298
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(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= 4 LenV= 33364433
LASXX= 3994 LTotXX= 3994 LenRXX= 45240
LTotAB= 3093 MaxLAS= 45240 LenRXY= 3093
NonZer= 49608 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 769229
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(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 = 0.9281247802D-04 E2= -0.2414915101D-03
alpha-beta T2 = 0.2881833891D-03 E2= -0.8824878657D-03
beta-beta T2 = 0.4073939808D-04 E2= -0.1494964624D-03
ANorm= 0.1000218247D+01
E2 = -0.1297982968D-02 EUMP2 = -0.16185433829796D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.16185304031D+03 E(PMP2)= -0.16185433830D+03
Leave Link 804 at Fri Apr 5 14:14:30 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928.
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= 378 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= 56
NAB= 20 NAA= 10 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
MP4(R+Q)= -0.16596943D-04
Maximum subspace dimension= 5
Norm of the A-vectors is 2.5050591D-05 conv= 1.00D-05.
RLE energy= -0.0012979925
E3= 0.16717562D-04 EROMP3= -0.16185432158D+03
E4(SDQ)= -0.45089799D-04 ROMP4(SDQ)= -0.16185436667D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12979925E-02 E(Corr)= -161.85433831
NORM(A)= 0.10002182D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4134845D-02 conv= 1.00D-05.
RLE energy= -0.0012979204
DE(Corr)= -0.12807595E-02 E(CORR)= -161.85432107 Delta= 1.72D-05
NORM(A)= 0.10002182D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4072214D-02 conv= 1.00D-05.
RLE energy= -0.0013007596
DE(Corr)= -0.12809499E-02 E(CORR)= -161.85432126 Delta=-1.90D-07
NORM(A)= 0.10002207D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2904244D-02 conv= 1.00D-05.
RLE energy= -0.0012867595
DE(Corr)= -0.12850164E-02 E(CORR)= -161.85432533 Delta=-4.07D-06
NORM(A)= 0.10002105D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.9013819D-02 conv= 1.00D-05.
RLE energy= -0.0013222775
DE(Corr)= -0.12638505E-02 E(CORR)= -161.85430417 Delta= 2.12D-05
NORM(A)= 0.10002480D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.3419420D-03 conv= 1.00D-05.
RLE energy= -0.0013298480
DE(Corr)= -0.13182038E-02 E(CORR)= -161.85435852 Delta=-5.44D-05
NORM(A)= 0.10002609D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.7846038D-06 conv= 1.00D-05.
RLE energy= -0.0013298445
DE(Corr)= -0.13298378E-02 E(CORR)= -161.85437015 Delta=-1.16D-05
NORM(A)= 0.10002609D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.9913006D-06 conv= 1.00D-05.
RLE energy= -0.0013298417
DE(Corr)= -0.13298398E-02 E(CORR)= -161.85437015 Delta=-1.98D-09
NORM(A)= 0.10002609D+01
CI/CC converged in 8 iterations to DelEn=-1.98D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05
Largest amplitude= 3.65D-03
Time for triples= 14.04 seconds.
T4(CCSD)= -0.27129811D-04
T5(CCSD)= 0.63566180D-06
CCSD(T)= -0.16185439665D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 14:15:26 2019, MaxMem= 33554432 cpu: 18.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG) (A1G) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946
Alpha occ. eigenvalues -- -0.18208
Alpha virt. eigenvalues -- 0.01045 0.01045 0.01045 0.01864 0.03739
Alpha virt. eigenvalues -- 0.03739 0.03739 0.12821 0.12821 0.12821
Alpha virt. eigenvalues -- 0.12821 0.12821 0.14840 0.16299 0.16299
Alpha virt. eigenvalues -- 0.16299 0.38279 0.38279 0.38279 0.38279
Alpha virt. eigenvalues -- 0.38279
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -40.47993 -2.80068 -1.51946 -1.51946 -1.51946
1 1 Na 1S 1.00258 -0.24522 0.00000 0.00000 0.00000
2 2S -0.01065 1.03110 0.00000 0.00000 0.00000
3 3S -0.00051 0.01413 0.00000 0.00000 0.00000
4 4S 0.00042 -0.00936 0.00000 0.00000 0.00000
5 5S -0.00012 0.00257 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99879
7 6PY 0.00000 0.00000 0.99879 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.99879 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00842
10 7PY 0.00000 0.00000 0.00842 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00842 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00270
13 8PY 0.00000 0.00000 -0.00270 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.00270 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00083
16 9PY 0.00000 0.00000 0.00083 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00083 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
Eigenvalues -- -0.18208 0.01045 0.01045 0.01045 0.01864
1 1 Na 1S 0.03692 0.00000 0.00000 0.00000 -0.00806
2 2S -0.19096 0.00000 0.00000 0.00000 0.07626
3 3S 0.61931 0.00000 0.00000 0.00000 0.11343
4 4S 0.42408 0.00000 0.00000 0.00000 -1.25951
5 5S 0.00574 0.00000 0.00000 0.00000 1.65962
6 6PX 0.00000 0.00000 0.00000 -0.02352 0.00000
7 6PY 0.00000 0.00000 -0.02352 0.00000 0.00000
8 6PZ 0.00000 -0.02352 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.09685 0.00000
10 7PY 0.00000 0.00000 0.09685 0.00000 0.00000
11 7PZ 0.00000 0.09685 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.08348 0.00000
13 8PY 0.00000 0.00000 -0.08348 0.00000 0.00000
14 8PZ 0.00000 -0.08348 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 1.02954 0.00000
16 9PY 0.00000 0.00000 1.02954 0.00000 0.00000
17 9PZ 0.00000 1.02954 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
Eigenvalues -- 0.03739 0.03739 0.03739 0.12821 0.12821
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.05869 0.00000 0.00000
7 6PY 0.00000 -0.05869 0.00000 0.00000 0.00000
8 6PZ -0.05869 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.04138 0.00000 0.00000
10 7PY 0.00000 0.04138 0.00000 0.00000 0.00000
11 7PZ 0.04138 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 1.28257 0.00000 0.00000
13 8PY 0.00000 1.28257 0.00000 0.00000 0.00000
14 8PZ 1.28257 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.84922 0.00000 0.00000
16 9PY 0.00000 -0.84922 0.00000 0.00000 0.00000
17 9PZ -0.84922 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.01608 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.30177
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.30134 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.06516 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.22282
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 1.22109 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V (T2G)--V (EG)--V (A1G)--V (T1U)--V
Eigenvalues -- 0.12821 0.12821 0.12821 0.14840 0.16299
1 1 Na 1S 0.00000 0.00000 0.00000 -0.03627 0.00000
2 2S 0.00000 0.00000 0.00000 -0.05246 0.00000
3 3S 0.00000 0.00000 0.00000 -2.48482 0.00000
4 4S 0.00000 0.00000 0.00000 3.31462 0.00000
5 5S 0.00000 0.00000 0.00000 -1.11912 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.17666
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 1.46573
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -1.34704
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.46783
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.30134 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.30177 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.01608 0.00000 0.00000
22 10D-2 0.00000 -0.30177 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 1.22109 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 1.22282 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.06516 0.00000 0.00000
27 11D-2 0.00000 1.22282 0.00000 0.00000 0.00000
21 22 23 24 25
(T1U)--V (T1U)--V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 0.16299 0.16299 0.38279 0.38279 0.38279
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.17666 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.17666 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 1.46573 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 1.46573 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -1.34704 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -1.34704 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.46783 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.46783 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 1.61883 0.00000
20 10D-1 0.00000 0.00000 1.61883 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 1.61883
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -1.10290 0.00000
25 11D-1 0.00000 0.00000 -1.10290 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.10290
26 27
(EG)--V (EG)--V
Eigenvalues -- 0.38279 0.38279
1 1 Na 1S 0.00000 0.00000
2 2S 0.00000 0.00000
3 3S 0.00000 0.00000
4 4S 0.00000 0.00000
5 5S 0.00000 0.00000
6 6PX 0.00000 0.00000
7 6PY 0.00000 0.00000
8 6PZ 0.00000 0.00000
9 7PX 0.00000 0.00000
10 7PY 0.00000 0.00000
11 7PZ 0.00000 0.00000
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000
14 8PZ 0.00000 0.00000
15 9PX 0.00000 0.00000
16 9PY 0.00000 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 1.61883 0.00386
19 10D+1 0.00000 0.00000
20 10D-1 0.00000 0.00000
21 10D+2 -0.00386 1.61883
22 10D-2 0.00000 0.00000
23 11D 0 -1.10290 -0.00263
24 11D+1 0.00000 0.00000
25 11D-1 0.00000 0.00000
26 11D+2 0.00263 -1.10290
27 11D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06667
2 2S -0.27057 1.09975
3 3S 0.01889 -0.10369 0.38375
4 4S 0.01837 -0.09064 0.26250 0.17993
5 5S -0.00054 0.00155 0.00359 0.00241 0.00004
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99758
7 6PY 0.00000 0.99758
8 6PZ 0.00000 0.00000 0.99758
9 7PX 0.00841 0.00000 0.00000 0.00007
10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007
11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000
12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000
13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002
14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000
15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000
16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001
17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00007
12 8PX 0.00000 0.00001
13 8PY 0.00000 0.00000 0.00001
14 8PZ -0.00002 0.00000 0.00000 0.00001
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06530
2 2S -0.26352 1.06328
3 3S -0.00397 0.01457 0.00020
4 4S 0.00272 -0.00965 -0.00013 0.00009
5 5S -0.00075 0.00265 0.00004 -0.00002 0.00001
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99758
7 6PY 0.00000 0.99758
8 6PZ 0.00000 0.00000 0.99758
9 7PX 0.00841 0.00000 0.00000 0.00007
10 7PY 0.00000 0.00841 0.00000 0.00000 0.00007
11 7PZ 0.00000 0.00000 0.00841 0.00000 0.00000
12 8PX -0.00269 0.00000 0.00000 -0.00002 0.00000
13 8PY 0.00000 -0.00269 0.00000 0.00000 -0.00002
14 8PZ 0.00000 0.00000 -0.00269 0.00000 0.00000
15 9PX 0.00083 0.00000 0.00000 0.00001 0.00000
16 9PY 0.00000 0.00083 0.00000 0.00000 0.00001
17 9PZ 0.00000 0.00000 0.00083 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00007
12 8PX 0.00000 0.00001
13 8PY 0.00000 0.00000 0.00001
14 8PZ -0.00002 0.00000 0.00000 0.00001
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00001 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Na 1S 2.13197
2 2S -0.13244 2.16303
3 3S 0.00005 -0.01486 0.38395
4 4S 0.00042 -0.01700 0.23026 0.18002
5 5S -0.00001 0.00031 0.00189 0.00188 0.00005
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.99515
7 6PY 0.00000 1.99515
8 6PZ 0.00000 0.00000 1.99515
9 7PX 0.00260 0.00000 0.00000 0.00014
10 7PY 0.00000 0.00260 0.00000 0.00000 0.00014
11 7PZ 0.00000 0.00000 0.00260 0.00000 0.00000
12 8PX -0.00024 0.00000 0.00000 -0.00003 0.00000
13 8PY 0.00000 -0.00024 0.00000 0.00000 -0.00003
14 8PZ 0.00000 0.00000 -0.00024 0.00000 0.00000
15 9PX 0.00002 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00002 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00014
12 8PX 0.00000 0.00001
13 8PY 0.00000 0.00000 0.00001
14 8PZ -0.00003 0.00000 0.00000 0.00001
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Na 1S 1.99999 1.00000 0.99999 0.00000
2 2S 1.99904 1.00012 0.99892 0.00119
3 3S 0.60128 0.59876 0.00252 0.59624
4 4S 0.39558 0.39721 -0.00163 0.39884
5 5S 0.00411 0.00392 0.00019 0.00372
6 6PX 1.99753 0.99876 0.99876 0.00000
7 6PY 1.99753 0.99876 0.99876 0.00000
8 6PZ 1.99753 0.99876 0.99876 0.00000
9 7PX 0.00271 0.00136 0.00136 0.00000
10 7PY 0.00271 0.00136 0.00136 0.00000
11 7PZ 0.00271 0.00136 0.00136 0.00000
12 8PX -0.00026 -0.00013 -0.00013 0.00000
13 8PY -0.00026 -0.00013 -0.00013 0.00000
14 8PZ -0.00026 -0.00013 -0.00013 0.00000
15 9PX 0.00002 0.00001 0.00001 0.00000
16 9PY 0.00002 0.00001 0.00001 0.00000
17 9PZ 0.00002 0.00001 0.00001 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Na 11.000000
Atomic-Atomic Spin Densities.
1
1 Na 1.000000
Mulliken charges and spin densities:
1 2
1 Na 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Na 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 27.1814
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.1866 YY= -12.1866 ZZ= -12.1866
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -57.4479 YYYY= -57.4479 ZZZZ= -57.4479 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -19.1493 XXZZ= -19.1493 YYZZ= -19.1493
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.897079965575D+02 KE= 1.618420824330D+02
Symmetry AG KE= 1.265009686977D+02
Symmetry B1G KE= 6.902314439594D-62
Symmetry B2G KE= 7.952088899975D-62
Symmetry B3G KE= 5.445124398316D-62
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.178037124509D+01
Symmetry B2U KE= 1.178037124509D+01
Symmetry B3U KE= 1.178037124509D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -40.479933 56.271926
2 (A1G)--O -2.800683 6.843674
3 (T1U)--O -1.519457 5.890186
4 (T1U)--O -1.519457 5.890186
5 (T1U)--O -1.519457 5.890186
6 (A1G)--O -0.182078 0.269768
7 (T1U)--V 0.010450 0.019243
8 (T1U)--V 0.010450 0.019243
9 (T1U)--V 0.010450 0.019243
10 (A1G)--V 0.018639 0.038393
11 (T1U)--V 0.037395 0.086932
12 (T1U)--V 0.037395 0.086932
13 (T1U)--V 0.037395 0.086932
14 (EG)--V 0.128207 0.146050
15 (T2G)--V 0.128207 0.146050
16 (T2G)--V 0.128207 0.146050
17 (T2G)--V 0.128207 0.146050
18 (EG)--V 0.128207 0.146050
19 (A1G)--V 0.148398 0.262070
20 (T1U)--V 0.162988 0.410460
21 (T1U)--V 0.162988 0.410460
22 (T1U)--V 0.162988 0.410460
23 (T2G)--V 0.382793 0.464405
24 (T2G)--V 0.382793 0.464405
25 (T2G)--V 0.382793 0.464405
26 (EG)--V 0.382793 0.464405
27 (EG)--V 0.382793 0.464405
Total kinetic energy from orbitals= 1.621118505252D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.51728 611.95885 218.36213 204.12750
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 14:15:28 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Na1(2)\LOOS\05-Apr-
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
int\\G2\\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530403\
MP2=-161.8543383\MP3=-161.8543216\PUHF=-161.8530403\PMP2-0=-161.854338
3\MP4SDQ=-161.8543667\CCSD=-161.8543702\CCSD(T)=-161.8543966\RMSD=6.45
8e-10\PG=OH [O(Na1)]\\@
MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS.
RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM.
I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.
Job cpu time: 0 days 0 hours 0 minutes 20.5 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 14:15:28 2019.
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