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srDFT_G2/G09/Mixed_core/Atoms/vtz/Na.out

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Mixed core
2019-04-01 12:09:35 +02:00
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/41746/Gau-2420.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2421.
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
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Wed Mar 27 12:54:00 2019, MaxMem= 0 cpu: 0.1
(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 Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2
(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 Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 13 primitive shells out of 65 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.4230000000D+06 0.1806633663D-04
0.6334000000D+05 0.1404653610D-03
0.1441000000D+05 0.7386234306D-03
0.4077000000D+04 0.3112606613D-02
0.1328000000D+04 0.1121093439D-01
0.4786000000D+03 0.3529193050D-01
0.1862000000D+03 0.9601527433D-01
0.7692000000D+02 0.2137976842D+00
0.3332000000D+02 0.3488089869D+00
0.1500000000D+02 0.3247361511D+00
0.6869000000D+01 0.1126787738D+00
0.2683000000D+01 0.6708051710D-02
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1441000000D+05 0.1412362109D-05
0.1328000000D+04 -0.1329351083D-05
0.4786000000D+03 -0.2421566066D-03
0.1862000000D+03 -0.1498404072D-02
0.7692000000D+02 -0.9903755099D-02
0.3332000000D+02 -0.3757682336D-01
0.1500000000D+02 -0.1008063813D+00
0.6869000000D+01 -0.1978746630D-01
0.2683000000D+01 0.4137681560D+00
0.1109000000D+01 0.6841266772D+00
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1328000000D+04 0.3268366361D-05
0.4786000000D+03 -0.8866438771D-05
0.7692000000D+02 -0.2997176206D-03
0.3332000000D+02 -0.5982616368D-03
0.1500000000D+02 -0.2569340336D-02
0.6869000000D+01 0.9374788683D-03
0.2683000000D+01 -0.1634511811D-02
0.1109000000D+01 -0.2472541237D-01
0.6015000000D-01 0.1007247249D+01
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.4540000000D+00 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2382000000D-01 0.1000000000D+01
Atom Na1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.2433000000D+03 0.2245300678D-02
0.5739000000D+02 0.1741063875D-01
0.1810000000D+02 0.7746117816D-01
0.6575000000D+01 0.2192470596D+00
0.2521000000D+01 0.3787666021D+00
0.9607000000D+00 0.3952199963D+00
0.3512000000D+00 0.1605649911D+00
Atom Na1 Shell 7 P 7 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.5739000000D+02 -0.1016218231D-03
0.1810000000D+02 -0.4568732466D-03
0.6575000000D+01 -0.4473652440D-02
0.2521000000D+01 -0.5107454228D-02
0.9607000000D+00 -0.3275057616D-01
0.3512000000D+00 -0.1846024484D-01
0.9827000000D-01 0.1019243986D+01
Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.3734000000D-01 0.1000000000D+01
Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.1500000000D-01 0.1000000000D+01
Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1367000000D+00 0.1000000000D+01
Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.6360000000D-01 0.1000000000D+01
Atom Na1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
0.1397000000D+00 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 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
There are 7 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 1 symmetry adapted basis functions of AU symmetry.
There are 6 symmetry adapted basis functions of B1U symmetry.
There are 6 symmetry adapted basis functions of B2U symmetry.
There are 6 symmetry adapted basis functions of B3U symmetry.
34 basis functions, 103 primitive gaussians, 39 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 Wed Mar 27 12:54:00 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= 34 RedAO= T EigKep= 2.32D-01 NBF= 9 2 2 2 1 6 6 6
NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
Leave Link 302 at Wed Mar 27 12:54:00 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 12:54:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+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= -161.634007147260
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
(T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Wed Mar 27 12:54:01 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=2184767.
IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
LenX= 33477488 LenY= 33475526
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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -161.846966058190
DIIS: error= 6.00D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.846966058190 IErMin= 1 ErrMin= 6.00D-02
ErrMax= 6.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 3.08D-02
IDIUse=3 WtCom= 4.00D-01 WtEn= 6.00D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.090 Goal= None Shift= 0.000
GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=3.83D-03 MaxDP=5.95D-02 OVMax= 2.20D-02
Cycle 2 Pass 1 IDiag 1:
E= -161.849706354551 Delta-E= -0.002740296362 Rises=F Damp=T
DIIS: error= 4.48D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.849706354551 IErMin= 2 ErrMin= 4.48D-02
ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-02 BMatP= 3.08D-02
IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
Coeff-Com: -0.295D+01 0.395D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.163D+01 0.263D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=2.79D-03 MaxDP=4.39D-02 DE=-2.74D-03 OVMax= 4.96D-04
Cycle 3 Pass 1 IDiag 1:
E= -161.857945600143 Delta-E= -0.008239245592 Rises=F Damp=F
DIIS: error= 1.84D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.857945600143 IErMin= 3 ErrMin= 1.84D-03
ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 1.72D-02
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02
Coeff-Com: -0.263D+01 0.352D+01 0.107D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.258D+01 0.346D+01 0.124D+00
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=1.12D-04 MaxDP=3.15D-03 DE=-8.24D-03 OVMax= 1.59D-03
Cycle 4 Pass 1 IDiag 1:
E= -161.857957056628 Delta-E= -0.000011456485 Rises=F Damp=F
DIIS: error= 1.54D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.857957056628 IErMin= 4 ErrMin= 1.54D-03
ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 2.98D-05
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
Coeff-Com: -0.188D+01 0.250D+01-0.247D+01 0.285D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.185D+01 0.246D+01-0.243D+01 0.282D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=2.35D-04 MaxDP=8.60D-03 DE=-1.15D-05 OVMax= 3.65D-03
Cycle 5 Pass 1 IDiag 1:
E= -161.857976583823 Delta-E= -0.000019527195 Rises=F Damp=F
DIIS: error= 1.03D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.857976583823 IErMin= 5 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 1.82D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
Coeff-Com: -0.820D+00 0.110D+01-0.101D+01-0.171D+00 0.190D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.812D+00 0.108D+01-0.996D+00-0.170D+00 0.189D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=3.19D-04 MaxDP=1.16D-02 DE=-1.95D-05 OVMax= 4.93D-03
Cycle 6 Pass 1 IDiag 1:
E= -161.857992082198 Delta-E= -0.000015498374 Rises=F Damp=F
DIIS: error= 4.55D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.857992082198 IErMin= 6 ErrMin= 4.55D-04
ErrMax= 4.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 8.51D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03
Coeff-Com: -0.502D-01 0.667D-01-0.625D-01 0.304D+00-0.120D+01 0.194D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.500D-01 0.664D-01-0.622D-01 0.303D+00-0.119D+01 0.194D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=2.41D-04 MaxDP=8.75D-03 DE=-1.55D-05 OVMax= 3.75D-03
Cycle 7 Pass 1 IDiag 1:
E= -161.857995924015 Delta-E= -0.000003841818 Rises=F Damp=F
DIIS: error= 2.77D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.857995924015 IErMin= 7 ErrMin= 2.77D-05
ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 1.68D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01
Coeff-Com: 0.107D+01
Coeff: -0.671D-04 0.940D-04 0.639D-03 0.331D-03-0.184D-03-0.683D-01
Coeff: 0.107D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=1.61D-05 MaxDP=5.85D-04 DE=-3.84D-06 OVMax= 2.51D-04
Cycle 8 Pass 1 IDiag 1:
E= -161.857995938574 Delta-E= -0.000000014558 Rises=F Damp=F
DIIS: error= 8.77D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08
ErrMax= 8.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-14 BMatP= 6.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01
Coeff-Com: -0.104D+00 0.109D+01
Coeff: -0.595D-03 0.791D-03-0.683D-03 0.227D-02-0.780D-02 0.189D-01
Coeff: -0.104D+00 0.109D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=8.89D-08 MaxDP=3.08D-06 DE=-1.46D-08 OVMax= 1.43D-06
Cycle 9 Pass 1 IDiag 1:
E= -161.857995938572 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 3.24D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -161.857995938574 IErMin= 8 ErrMin= 8.77D-08
ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 9.45D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02
Coeff-Com: 0.466D-02-0.954D-01 0.109D+01
Coeff: 0.854D-05-0.112D-04 0.952D-06-0.157D-03 0.700D-03-0.212D-02
Coeff: 0.466D-02-0.954D-01 0.109D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=1.87D-07 MaxDP=6.75D-06 DE= 1.53D-12 OVMax= 2.90D-06
Cycle 10 Pass 1 IDiag 1:
E= -161.857995938574 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 4.52D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -161.857995938574 IErMin=10 ErrMin= 4.52D-09
ErrMax= 4.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-16 BMatP= 9.45D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03
Coeff-Com: -0.637D-03 0.784D-02-0.573D-01 0.105D+01
Coeff: -0.722D-06 0.946D-06-0.441D-06 0.143D-04-0.641D-04 0.188D-03
Coeff: -0.637D-03 0.784D-02-0.573D-01 0.105D+01
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=2.70D-09 MaxDP=9.73D-08 DE=-2.07D-12 OVMax= 4.21D-08
SCF Done: E(ROHF) = -161.857995939 A.U. after 10 cycles
NFock= 10 Conv=0.27D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.618558180626D+02 PE=-3.897293233921D+02 EE= 6.601550939084D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+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 2.85D-05
Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 2.84D-05
Largest core mixing into a valence orbital is 1.36D-05
Range of M.O.s used for correlation: 2 34
NBasis= 34 NAE= 6 NBE= 5 NFC= 1 NFV= 0
NROrb= 33 NOA= 5 NOB= 4 NVA= 28 NVB= 29
Singles contribution to E2= -0.3156791191D-04
Leave Link 801 at Wed Mar 27 12:54:02 2019, MaxMem= 33554432 cpu: 0.5
(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= 33288488
LASXX= 10145 LTotXX= 10145 LenRXX= 10145
LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700
NonZer= 143055 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 859741
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= 33288488
LASXX= 8271 LTotXX= 8271 LenRXX= 102960
LTotAB= 6812 MaxLAS= 102960 LenRXY= 6812
NonZer= 114444 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 830668
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 = 0.4090055536D-03 E2= -0.1548591684D-02
alpha-beta T2 = 0.1580034032D-02 E2= -0.8107542730D-02
beta-beta T2 = 0.1944679191D-03 E2= -0.9491751594D-03
ANorm= 0.1001099676D+01
E2 = -0.1063687749D-01 EUMP2 = -0.16186863281606D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.16185799594D+03 E(PMP2)= -0.16186863282D+03
Leave Link 804 at Wed Mar 27 12:54:04 2019, MaxMem= 33554432 cpu: 1.2
(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=2123824.
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= 595 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)= 0.55572586D-03
Maximum subspace dimension= 5
Norm of the A-vectors is 3.0097015D-04 conv= 1.00D-05.
RLE energy= -0.0106349828
E3= -0.55369652D-03 EROMP3= -0.16186918651D+03
E4(SDQ)= -0.35501420D-03 ROMP4(SDQ)= -0.16186954153D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10634982E-01 E(Corr)= -161.86863092
NORM(A)= 0.10010993D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.0263904D-02 conv= 1.00D-05.
RLE energy= -0.0106424607
DE(Corr)= -0.11178385E-01 E(CORR)= -161.86917432 Delta=-5.43D-04
NORM(A)= 0.10011008D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.9892652D-02 conv= 1.00D-05.
RLE energy= -0.0105434772
DE(Corr)= -0.11182969E-01 E(CORR)= -161.86917891 Delta=-4.58D-06
NORM(A)= 0.10010796D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.3066543D-02 conv= 1.00D-05.
RLE energy= -0.0113926734
DE(Corr)= -0.11140434E-01 E(CORR)= -161.86913637 Delta= 4.25D-05
NORM(A)= 0.10013619D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 6.2168841D-03 conv= 1.00D-05.
RLE energy= -0.0112214424
DE(Corr)= -0.11504544E-01 E(CORR)= -161.86950048 Delta=-3.64D-04
NORM(A)= 0.10012885D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.1787621D-02 conv= 1.00D-05.
RLE energy= -0.0115902026
DE(Corr)= -0.11429947E-01 E(CORR)= -161.86942589 Delta= 7.46D-05
NORM(A)= 0.10014649D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.4041229D-05 conv= 1.00D-05.
RLE energy= -0.0115900998
DE(Corr)= -0.11590423E-01 E(CORR)= -161.86958636 Delta=-1.60D-04
NORM(A)= 0.10014646D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 7.0544865D-06 conv= 1.00D-05.
RLE energy= -0.0115900896
DE(Corr)= -0.11590103E-01 E(CORR)= -161.86958604 Delta= 3.19D-07
NORM(A)= 0.10014646D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4606211D-06 conv= 1.00D-05.
RLE energy= -0.0115900904
DE(Corr)= -0.11590087E-01 E(CORR)= -161.86958603 Delta= 1.67D-08
NORM(A)= 0.10014646D+01
CI/CC converged in 9 iterations to DelEn= 1.67D-08 Conv= 1.00D-07 ErrA1= 1.46D-06 Conv= 1.00D-05
Largest amplitude= 1.30D-02
Time for triples= 27.35 seconds.
T4(CCSD)= -0.24806000D-03
T5(CCSD)= 0.20095062D-04
CCSD(T)= -0.16186981399D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 32.5
(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) (T1U) (T1U) (T1U) (A1G) (EG)
(T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A)
(A2U) (?A) (A1G)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972
Alpha occ. eigenvalues -- -0.18212
Alpha virt. eigenvalues -- 0.01845 0.01845 0.01845 0.08260 0.08260
Alpha virt. eigenvalues -- 0.08260 0.10374 0.17013 0.17013 0.17013
Alpha virt. eigenvalues -- 0.17013 0.17013 0.31500 0.31500 0.31500
Alpha virt. eigenvalues -- 0.52377 0.52377 0.52377 0.52377 0.52377
Alpha virt. eigenvalues -- 0.56368 0.56368 0.56368 0.56368 0.56368
Alpha virt. eigenvalues -- 0.56368 0.56368 1.71655
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -40.48014 -2.80071 -1.51972 -1.51972 -1.51972
1 1 Na 1S 0.99975 -0.24542 0.00000 0.00000 0.00000
2 2S 0.00088 0.82071 0.00000 0.00000 0.00000
3 3S -0.00001 0.00406 0.00000 0.00000 0.00000
4 4S 0.00021 0.24520 0.00000 0.00000 0.00000
5 5S 0.00000 -0.00128 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99939
7 6PY 0.00000 0.00000 0.00000 0.99939 0.00000
8 6PZ 0.00000 0.00000 0.99939 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00229
10 7PY 0.00000 0.00000 0.00000 0.00229 0.00000
11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00200
13 8PY 0.00000 0.00000 0.00000 0.00200 0.00000
14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00078
16 9PY 0.00000 0.00000 0.00000 -0.00078 0.00000
17 9PZ 0.00000 0.00000 -0.00078 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -0.18212 0.01845 0.01845 0.01845 0.08260
1 1 Na 1S 0.03684 0.00000 0.00000 0.00000 0.00000
2 2S -0.14672 0.00000 0.00000 0.00000 0.00000
3 3S 0.62219 0.00000 0.00000 0.00000 0.00000
4 4S -0.15890 0.00000 0.00000 0.00000 0.00000
5 5S 0.47512 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.04519 0.00000 -0.09373
7 6PY 0.00000 0.00000 0.00000 -0.04519 0.00000
8 6PZ 0.00000 -0.04519 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.12774 0.00000 -0.13783
10 7PY 0.00000 0.00000 0.00000 0.12774 0.00000
11 7PZ 0.00000 0.12774 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.18251 0.00000 1.75352
13 8PY 0.00000 0.00000 0.00000 -0.18251 0.00000
14 8PZ 0.00000 -0.18251 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 1.09124 0.00000 -1.28088
16 9PY 0.00000 0.00000 0.00000 1.09124 0.00000
17 9PZ 0.00000 1.09124 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V
Eigenvalues -- 0.08260 0.08260 0.10374 0.17013 0.17013
1 1 Na 1S 0.00000 0.00000 0.04158 0.00000 0.00000
2 2S 0.00000 0.00000 -0.08892 0.00000 0.00000
3 3S 0.00000 0.00000 2.06421 0.00000 0.00000
4 4S 0.00000 0.00000 -0.23602 0.00000 0.00000
5 5S 0.00000 0.00000 -1.96730 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.09373 0.00000 0.00000 0.00000
8 6PZ -0.09373 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.13783 0.00000 0.00000 0.00000
11 7PZ -0.13783 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 1.75352 0.00000 0.00000 0.00000
14 8PZ 1.75352 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -1.28088 0.00000 0.00000 0.00000
17 9PZ -1.28088 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.00895 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.26925
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.26910 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.03972 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.19529
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 1.19463 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V (EG)--V (T2G)--V (T1U)--V (T1U)--V
Eigenvalues -- 0.17013 0.17013 0.17013 0.31500 0.31500
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 0.20678 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.20678
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -1.82006 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.82006
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 1.97692 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 1.97692
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.77944 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.77944
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.26910 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 -0.26925 0.00000 0.00000
21 10D+2 0.00000 0.00895 0.00000 0.00000 0.00000
22 10D-2 -0.26925 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.19463 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 1.19529 0.00000 0.00000
26 11D+2 0.00000 -0.03972 0.00000 0.00000 0.00000
27 11D-2 1.19529 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T1U)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 0.31500 0.52377 0.52377 0.52377 0.52377
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 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.20678 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 -1.82006 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 1.97692 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 -0.77944 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 1.51691 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 1.57096 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.57096
21 10D+2 0.00000 -0.40854 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 1.57096 0.00000
23 11D 0 0.00000 -1.01809 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -1.05437 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -1.05437
26 11D+2 0.00000 0.27420 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -1.05437 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(EG)--V V V V V
Eigenvalues -- 0.52377 0.56368 0.56368 0.56368 0.56368
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 0.00000 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 0.40854 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 1.51691 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.27420 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 -1.01809 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.97709 0.00000 0.00000
29 12F+1 0.00000 0.98124 0.00000 0.00000 -0.19281
30 12F-1 0.00000 0.00000 0.00000 0.82683 0.00000
31 12F+2 0.00000 0.00000 -0.21285 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.19281 0.00000 0.00000 0.98124
34 12F-3 0.00000 0.00000 0.00000 -0.56246 0.00000
31 32 33 34
V (A2U)--V V (A1G)--V
Eigenvalues -- 0.56368 0.56368 0.56368 1.71655
1 1 Na 1S 0.00000 0.00000 0.00000 0.09567
2 2S 0.00000 0.00000 0.00000 -1.65746
3 3S 0.00000 0.00000 0.00000 -1.08405
4 4S 0.00000 0.00000 0.00000 2.09948
5 5S 0.00000 0.00000 0.00000 0.56914
6 6PX 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 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
28 12F 0 0.00000 0.00000 0.21285 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.56246 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.97709 0.00000
32 12F-2 0.00000 1.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.82683 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06109
2 2S -0.20595 0.69509
3 3S 0.02192 -0.08796 0.38713
4 4S -0.06583 0.22455 -0.09787 0.08537
5 5S 0.01782 -0.07076 0.29561 -0.07581 0.22574
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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99877
7 6PY 0.00000 0.99877
8 6PZ 0.00000 0.00000 0.99877
9 7PX 0.00229 0.00000 0.00000 0.00001
10 7PY 0.00000 0.00229 0.00000 0.00000 0.00001
11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000
12 8PX 0.00200 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00200 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000
15 9PX -0.00078 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.00078 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.00078 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00001
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.05973
2 2S -0.20055 0.67356
3 3S -0.00100 0.00333 0.00002
4 4S -0.05997 0.20124 0.00100 0.06012
5 5S 0.00032 -0.00105 -0.00001 -0.00031 0.00000
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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99877
7 6PY 0.00000 0.99877
8 6PZ 0.00000 0.00000 0.99877
9 7PX 0.00229 0.00000 0.00000 0.00001
10 7PY 0.00000 0.00229 0.00000 0.00000 0.00001
11 7PZ 0.00000 0.00000 0.00229 0.00000 0.00000
12 8PX 0.00200 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00200 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00200 0.00000 0.00000
15 9PX -0.00078 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.00078 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.00078 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00001
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Na 1S 2.12082
2 2S -0.10154 1.36865
3 3S 0.00056 -0.01988 0.38715
4 4S -0.02017 0.34272 -0.04810 0.14549
5 5S 0.00034 -0.00969 0.25371 -0.02186 0.22574
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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.99754
7 6PY 0.00000 1.99754
8 6PZ 0.00000 0.00000 1.99754
9 7PX 0.00090 0.00000 0.00000 0.00001
10 7PY 0.00000 0.00090 0.00000 0.00000 0.00001
11 7PZ 0.00000 0.00000 0.00090 0.00000 0.00000
12 8PX 0.00036 0.00000 0.00000 0.00001 0.00000
13 8PY 0.00000 0.00036 0.00000 0.00000 0.00001
14 8PZ 0.00000 0.00000 0.00036 0.00000 0.00000
15 9PX -0.00005 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.00005 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00001
12 8PX 0.00000 0.00001
13 8PY 0.00000 0.00000 0.00001
14 8PZ 0.00001 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 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
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
2 2S 1.58026 0.79417 0.78608 0.00809
3 3S 0.57344 0.57217 0.00126 0.57091
4 4S 0.39808 0.18520 0.21289 -0.02769
5 5S 0.44823 0.44846 -0.00023 0.44869
6 6PX 1.99876 0.99938 0.99938 0.00000
7 6PY 1.99876 0.99938 0.99938 0.00000
8 6PZ 1.99876 0.99938 0.99938 0.00000
9 7PX 0.00092 0.00046 0.00046 0.00000
10 7PY 0.00092 0.00046 0.00046 0.00000
11 7PZ 0.00092 0.00046 0.00046 0.00000
12 8PX 0.00037 0.00019 0.00019 0.00000
13 8PY 0.00037 0.00019 0.00019 0.00000
14 8PZ 0.00037 0.00019 0.00019 0.00000
15 9PX -0.00005 -0.00003 -0.00003 0.00000
16 9PY -0.00005 -0.00003 -0.00003 0.00000
17 9PZ -0.00005 -0.00003 -0.00003 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
28 12F 0 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 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>= 27.1350
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= -12.1658 YY= -12.1658 ZZ= -12.1658
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= -56.9150 YYYY= -56.9150 ZZZZ= -56.9150 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -18.9717 XXZZ= -18.9717 YYZZ= -18.9717
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.897293234563D+02 KE= 1.618558180626D+02
Symmetry AG KE= 1.265036110235D+02
Symmetry B1G KE= 4.452656676842D-61
Symmetry B2G KE= 4.572805344500D-61
Symmetry B3G KE= 4.644580776401D-61
Symmetry AU KE= 1.731723622738D-61
Symmetry B1U KE= 1.178406901305D+01
Symmetry B2U KE= 1.178406901305D+01
Symmetry B3U KE= 1.178406901305D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -40.480139 56.275104
2 (A1G)--O -2.800714 6.842939
3 (T1U)--O -1.519720 5.892035
4 (T1U)--O -1.519720 5.892035
5 (T1U)--O -1.519720 5.892035
6 (A1G)--O -0.182116 0.267525
7 (T1U)--V 0.018454 0.050113
8 (T1U)--V 0.018454 0.050113
9 (T1U)--V 0.018454 0.050113
10 (T1U)--V 0.082596 0.171039
11 (T1U)--V 0.082596 0.171039
12 (T1U)--V 0.082596 0.171039
13 (A1G)--V 0.103740 0.317323
14 (EG)--V 0.170133 0.200430
15 (T2G)--V 0.170133 0.200430
16 (T2G)--V 0.170133 0.200430
17 (EG)--V 0.170133 0.200430
18 (T2G)--V 0.170133 0.200430
19 (T1U)--V 0.314999 0.711505
20 (T1U)--V 0.314999 0.711505
21 (T1U)--V 0.314999 0.711505
22 (EG)--V 0.523771 0.644453
23 (T2G)--V 0.523771 0.644453
24 (T2G)--V 0.523771 0.644453
25 (T2G)--V 0.523771 0.644453
26 (EG)--V 0.523771 0.644453
27 V 0.563678 0.628650
28 V 0.563678 0.628650
29 V 0.563678 0.628650
30 V 0.563678 0.628650
31 V 0.563678 0.628650
32 (A2U)--V 0.563678 0.628650
33 V 0.563678 0.628650
34 (A1G)--V 1.716545 5.909011
Total kinetic energy from orbitals= 1.621233429927D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.52503 621.12081 221.63134 207.18360
--------------------------------------------------------
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 Wed Mar 27 12:55:22 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Na1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8579959\MP2=-161
.8686328\MP3=-161.8691865\PUHF=-161.8579959\PMP2-0=-161.8686328\MP4SDQ
=-161.8695415\CCSD=-161.869586\CCSD(T)=-161.869814\RMSD=2.697e-09\PG=O
H [O(Na1)]\\@
LAW OF COMPENSATION:
NO CALCULATION IS EVER A COMPLETE FAILURE; IT
CAN ALWAYS SERVE AS A BAD EXAMPLE.
-- ANON
Job cpu time: 0 days 0 hours 0 minutes 36.5 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:55:23 2019.
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