loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
0b8e15a568
srDFT_G2/G09/Small_core/Atoms/cvtz/Li.out
Pierre-Francois Loos 10382daca6 CVXZ
2019-04-09 14:00:19 +02:00

1844 lines
111 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=Li.inp
Output=Li.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35636.inp" -scrdir="/mnt/beegfs/tmpdir/44025/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35637.
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
9-Apr-2019
******************************************
---------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
---------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=7,11=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 Tue Apr 9 11:13:28 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Li
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= 7
AtmWgt= 7.0160045
NucSpn= 3
AtZEff= 0.0000000
NQMom= -4.0100000
NMagM= 3.2564240
AtZNuc= 3.0000000
Leave Link 101 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Li(2)
Framework group OH[O(Li)]
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 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 1
S 9 1.00
Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04
Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03
Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03
Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02
Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02
Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01
Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01
Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01
Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01
S 9 1.00
Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05
Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04
Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04
Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03
Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02
Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02
Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02
Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02
Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01
S 1 1.00
Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00
P 3 1.00
Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03
Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02
Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01
P 1 1.00
Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00
F 1 1.00
Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 33 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.5988000000D+04 0.1746665620D-03
0.8989000000D+03 0.1348687098D-02
0.2059000000D+03 0.6961571010D-02
0.5924000000D+02 0.2742024687D-01
0.1987000000D+02 0.8698793269D-01
0.7406000000D+01 0.2118377189D+00
0.2930000000D+01 0.3948138846D+00
0.1189000000D+01 0.4034615581D+00
Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2059000000D+03 0.6657355503D-04
0.5924000000D+02 -0.3177819442D-03
0.1987000000D+02 -0.8127802512D-03
0.7406000000D+01 -0.1693763873D-01
0.2930000000D+01 -0.5309571794D-01
0.1189000000D+01 -0.3079847608D+00
0.4798000000D+00 -0.6765232842D+00
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.7509000000D-01 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.2832000000D-01 0.1000000000D+01
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1974000000D+01 0.1000000000D+01
Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.6830000000D+00 0.1000000000D+01
Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.3266000000D+01 0.3554468856D-01
0.6511000000D+00 0.1957964548D+00
0.1696000000D+00 0.8639954123D+00
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.5578000000D-01 0.1000000000D+01
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.2050000000D-01 0.1000000000D+01
Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.7320000000D+01 0.1000000000D+01
Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.1875000000D+01 0.1000000000D+01
Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.1874000000D+00 0.1000000000D+01
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.8010000000D-01 0.1000000000D+01
Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.4912000000D+01 0.1000000000D+01
Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.1829000000D+00 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 12 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 7 symmetry adapted basis functions of B2U symmetry.
There are 7 symmetry adapted basis functions of B3U symmetry.
43 basis functions, 68 primitive gaussians, 49 cartesian basis functions
2 alpha electrons 1 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 Tue Apr 9 11:13:28 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= 43 RedAO= T EigKep= 3.99D-03 NBF= 12 3 3 3 1 7 7 7
NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 1 7 7 7
Leave Link 302 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Apr 9 11:13:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -7.38862826047932
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (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) (T1U) (T1U) (T1U) (A1G)
(T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U)
(T1U)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Tue Apr 9 11:13:29 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2437568.
IVT= 27134 IEndB= 27134 NGot= 33554432 MDV= 33401120
LenX= 33401120 LenY= 33398278
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= 946 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.42859559197965
DIIS: error= 3.75D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.42859559197965 IErMin= 1 ErrMin= 3.75D-02
ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-03 BMatP= 6.36D-03
IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.103 Goal= None Shift= 0.000
GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.71D-03 MaxDP=5.58D-02 OVMax= 2.10D-02
Cycle 2 Pass 1 IDiag 1:
E= -7.43050900340428 Delta-E= -0.001913411425 Rises=F Damp=T
DIIS: error= 2.04D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.43050900340428 IErMin= 2 ErrMin= 2.04D-02
ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 6.36D-03
IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01
Coeff-Com: -0.118D+01 0.218D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.938D+00 0.194D+01
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=1.85D-03 MaxDP=3.92D-02 DE=-1.91D-03 OVMax= 1.07D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.43266025712151 Delta-E= -0.002151253717 Rises=F Damp=F
DIIS: error= 9.78D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.43266025712151 IErMin= 3 ErrMin= 9.78D-04
ErrMax= 9.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-06 BMatP= 1.89D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.78D-03
Coeff-Com: -0.106D+00 0.161D+00 0.945D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.105D+00 0.159D+00 0.945D+00
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=5.67D-04 MaxDP=1.96D-02 DE=-2.15D-03 OVMax= 7.77D-03
Cycle 4 Pass 1 IDiag 1:
E= -7.43267880916640 Delta-E= -0.000018552045 Rises=F Damp=F
DIIS: error= 1.33D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.43267880916640 IErMin= 4 ErrMin= 1.33D-04
ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 6.44D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
Coeff-Com: -0.671D-02 0.160D-01-0.145D+00 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.671D-02 0.160D-01-0.145D+00 0.114D+01
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=7.50D-05 MaxDP=3.26D-03 DE=-1.86D-05 OVMax= 1.43D-03
Cycle 5 Pass 1 IDiag 1:
E= -7.43267926391373 Delta-E= -0.000000454747 Rises=F Damp=F
DIIS: error= 1.12D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43267926391373 IErMin= 5 ErrMin= 1.12D-05
ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.12D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01
Coeff: -0.614D-03 0.798D-03 0.149D-01-0.176D+00 0.116D+01
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=8.06D-06 MaxDP=2.81D-04 DE=-4.55D-07 OVMax= 1.44D-04
Cycle 6 Pass 1 IDiag 1:
E= -7.43267926826632 Delta-E= -0.000000004353 Rises=F Damp=F
DIIS: error= 6.96D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.43267926826632 IErMin= 6 ErrMin= 6.96D-07
ErrMax= 6.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 1.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01
Coeff: -0.349D-04 0.798D-04-0.676D-03 0.752D-02-0.920D-01 0.109D+01
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=4.07D-07 MaxDP=1.62D-05 DE=-4.35D-09 OVMax= 8.00D-06
Cycle 7 Pass 1 IDiag 1:
E= -7.43267926827910 Delta-E= -0.000000000013 Rises=F Damp=F
DIIS: error= 3.54D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.43267926827910 IErMin= 7 ErrMin= 3.54D-08
ErrMax= 3.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-15 BMatP= 3.07D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01
Coeff-Com: 0.107D+01
Coeff: -0.526D-05 0.935D-05 0.100D-04-0.414D-03 0.473D-02-0.708D-01
Coeff: 0.107D+01
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=2.39D-08 MaxDP=1.01D-06 DE=-1.28D-11 OVMax= 4.32D-07
Cycle 8 Pass 1 IDiag 1:
E= -7.43267926827914 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.49D-09 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.43267926827914 IErMin= 8 ErrMin= 4.49D-09
ErrMax= 4.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-17 BMatP= 7.43D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02
Coeff-Com: -0.102D+00 0.110D+01
Coeff: -0.384D-06 0.785D-06-0.332D-05 0.209D-04-0.288D-03 0.442D-02
Coeff: -0.102D+00 0.110D+01
Gap= 0.082 Goal= None Shift= 0.000
RMSDP=2.89D-09 MaxDP=1.18D-07 DE=-4.09D-14 OVMax= 4.88D-08
SCF Done: E(ROHF) = -7.43267926828 A.U. after 8 cycles
NFock= 8 Conv=0.29D-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= 7.432781631325D+00 PE=-1.714647149853D+01 EE= 2.281010598927D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Apr 9 11:13:29 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
Range of M.O.s used for correlation: 1 43
NBasis= 43 NAE= 2 NBE= 1 NFC= 0 NFV= 0
NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42
**** Warning!!: The largest alpha MO coefficient is 0.14176174D+02
**** Warning!!: The largest beta MO coefficient is 0.14167867D+02
Singles contribution to E2= -0.1618544776D-04
Leave Link 801 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33295986
LASXX= 10264 LTotXX= 10264 LenRXX= 10264
LTotAB= 11549 MaxLAS= 105350 LenRXY= 105350
NonZer= 114380 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 836510
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33295986
LASXX= 5211 LTotXX= 5211 LenRXX= 5211
LTotAB= 5239 MaxLAS= 52675 LenRXY= 52675
NonZer= 57190 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 778782
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7838208259D-04 E2= -0.4480552841D-03
alpha-beta T2 = 0.2596184748D-02 E2= -0.3672335317D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1001338181D+01
E2 = -0.3718759391D-01 EUMP2 = -0.74698668621851D+01
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.74326792683D+01 E(PMP2)= -0.74698668622D+01
Leave Link 804 at Tue Apr 9 11:13:31 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2396236.
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= 946 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= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.39458597D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 3.6961596D-04 conv= 1.00D-05.
RLE energy= -0.0370887601
E3= -0.38463115D-02 EROMP3= -0.74737131737D+01
E4(SDQ)= -0.44663355D-03 ROMP4(SDQ)= -0.74741598072D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.37088494E-01 E(Corr)= -7.4697677624
NORM(A)= 0.10013282D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.1021775D-02 conv= 1.00D-05.
RLE energy= -0.0372461444
DE(Corr)= -0.40922566E-01 E(CORR)= -7.4736018342 Delta=-3.83D-03
NORM(A)= 0.10013422D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.0659774D-02 conv= 1.00D-05.
RLE energy= -0.0391885189
DE(Corr)= -0.40943962E-01 E(CORR)= -7.4736232301 Delta=-2.14D-05
NORM(A)= 0.10015307D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.9313965D-03 conv= 1.00D-05.
RLE energy= -0.0424328346
DE(Corr)= -0.41215350E-01 E(CORR)= -7.4738946181 Delta=-2.71D-04
NORM(A)= 0.10019042D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.1802916D-03 conv= 1.00D-05.
RLE energy= -0.0420483242
DE(Corr)= -0.41669889E-01 E(CORR)= -7.4743491569 Delta=-4.55D-04
NORM(A)= 0.10018594D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.2433997D-03 conv= 1.00D-05.
RLE energy= -0.0415461554
DE(Corr)= -0.41616402E-01 E(CORR)= -7.4742956704 Delta= 5.35D-05
NORM(A)= 0.10017987D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.1526212D-06 conv= 1.00D-05.
RLE energy= -0.0415463926
DE(Corr)= -0.41546345E-01 E(CORR)= -7.4742256131 Delta= 7.01D-05
NORM(A)= 0.10017988D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.9867007D-07 conv= 1.00D-05.
RLE energy= -0.0415463822
DE(Corr)= -0.41546382E-01 E(CORR)= -7.4742256506 Delta=-3.74D-08
NORM(A)= 0.10017988D+01
CI/CC converged in 8 iterations to DelEn=-3.74D-08 Conv= 1.00D-07 ErrA1= 3.99D-07 Conv= 1.00D-05
Largest amplitude= 1.86D-02
Time for triples= 4.20 seconds.
T4(CCSD)= -0.22189131D-04
T5(CCSD)= 0.75101126D-07
CCSD(T)= -0.74742477646D+01
Discarding MO integrals.
Leave Link 913 at Tue Apr 9 11:14:01 2019, MaxMem= 33554432 cpu: 5.4
(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)
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
(T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (T2G)
(EG) (T2G) (T2G) (EG) (?A) (?A) (?A) (?A) (?A)
(?A) (A2U) (A1G) (T1U) (T1U) (T1U) (A1G) (EG)
(T2G) (EG) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -2.48483 -0.19631
Alpha virt. eigenvalues -- 0.02149 0.02149 0.02149 0.11017 0.11017
Alpha virt. eigenvalues -- 0.11017 0.12170 0.21916 0.21916 0.21916
Alpha virt. eigenvalues -- 0.21916 0.21916 0.43746 0.43746 0.43746
Alpha virt. eigenvalues -- 0.72163 0.72163 0.72163 0.72163 0.72163
Alpha virt. eigenvalues -- 0.74417 0.74417 0.74417 0.74417 0.74417
Alpha virt. eigenvalues -- 0.74417 0.74417 0.95952 3.41506 3.41506
Alpha virt. eigenvalues -- 3.41506 3.57598 14.85251 14.85251 14.85251
Alpha virt. eigenvalues -- 14.85251 14.85251 15.71728 18.21959 18.21959
Alpha virt. eigenvalues -- 18.21959
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -2.48483 -0.19631 0.02149 0.02149 0.02149
1 1 Li 1S 0.75998 -0.11997 0.00000 0.00000 0.00000
2 2S -0.28233 0.15677 0.00000 0.00000 0.00000
3 3S 0.00539 0.56648 0.00000 0.00000 0.00000
4 4S -0.00132 0.53117 0.00000 0.00000 0.00000
5 5S 0.00000 -0.00070 0.00000 0.00000 0.00000
6 6S -0.00017 -0.00747 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.11927
8 7PY 0.00000 0.00000 0.00000 0.11927 0.00000
9 7PZ 0.00000 0.00000 0.11927 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.01678
11 8PY 0.00000 0.00000 0.00000 -0.01678 0.00000
12 8PZ 0.00000 0.00000 -0.01678 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.97393
14 9PY 0.00000 0.00000 0.00000 0.97393 0.00000
15 9PZ 0.00000 0.00000 0.97393 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00043
17 10PY 0.00000 0.00000 0.00000 0.00043 0.00000
18 10PZ 0.00000 0.00000 0.00043 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00325
20 11PY 0.00000 0.00000 0.00000 -0.00325 0.00000
21 11PZ 0.00000 0.00000 -0.00325 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
Eigenvalues -- 0.11017 0.11017 0.11017 0.12170 0.21916
1 1 Li 1S 0.00000 0.00000 0.00000 -0.05335 0.00000
2 2S 0.00000 0.00000 0.00000 1.29460 0.00000
3 3S 0.00000 0.00000 0.00000 2.13436 0.00000
4 4S 0.00000 0.00000 0.00000 -1.92426 0.00000
5 5S 0.00000 0.00000 0.00000 0.14406 0.00000
6 6S 0.00000 0.00000 0.00000 0.81780 0.00000
7 7PX 0.00000 0.08327 0.00000 0.00000 0.00000
8 7PY 0.08327 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.08327 0.00000 0.00000
10 8PX 0.00000 1.39799 0.00000 0.00000 0.00000
11 8PY 1.39799 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 1.39799 0.00000 0.00000
13 9PX 0.00000 -1.12947 0.00000 0.00000 0.00000
14 9PY -1.12947 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 -1.12947 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.01467 0.00000 0.00000 0.00000
20 11PY 0.01467 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.01467 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.09802
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.20537
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.49769
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.04278
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00021
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00044
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (EG)--V (T2G)--V (T1U)--V
Eigenvalues -- 0.21916 0.21916 0.21916 0.21916 0.43746
1 1 Li 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 -1.44897
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 1.49519
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.63010
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00214
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.07869
22 12D 0 0.00000 0.00000 -0.20537 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 -0.22756 0.00000
24 12D-1 0.00000 -0.22756 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.09802 0.00000 0.00000
26 12D-2 -0.22756 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 1.04278 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 1.15545 0.00000
29 13D-1 0.00000 1.15545 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 -0.49769 0.00000 0.00000
31 13D-2 1.15545 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00044 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00049 0.00000
34 14D-1 0.00000 0.00049 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 -0.00021 0.00000 0.00000
36 14D-2 0.00049 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T1U)--V (T1U)--V (T2G)--V (EG)--V (T2G)--V
Eigenvalues -- 0.43746 0.43746 0.72163 0.72163 0.72163
1 1 Li 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX -1.44897 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 -1.44897 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 1.49519 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 1.49519 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX -0.63010 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 -0.63010 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX -0.00214 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 -0.00214 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.07869 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.07869 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 1.43761 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 1.45856 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 -0.24635 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.45856
27 13D 0 0.00000 0.00000 0.00000 -0.90570 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 -0.91890 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.15520 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.91890
32 14D 0 0.00000 0.00000 0.00000 0.00219 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00222 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 -0.00037 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00222
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T2G)--V (EG)--V V V V
Eigenvalues -- 0.72163 0.72163 0.74417 0.74417 0.74417
1 1 Li 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 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.24635 0.00000 0.00000 0.00000
23 12D+1 1.45856 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 1.43761 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.15520 0.00000 0.00000 0.00000
28 13D+1 -0.91890 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.90570 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00037 0.00000 0.00000 0.00000
33 14D+1 0.00222 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00219 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.07953 0.00000 0.99683
39 15F-1 0.00000 0.00000 0.00000 0.99459 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.99683 0.00000 -0.07953
43 15F-3 0.00000 0.00000 0.00000 -0.10384 0.00000
26 27 28 29 30
V V V (A2U)--V (A1G)--V
Eigenvalues -- 0.74417 0.74417 0.74417 0.74417 0.95952
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.83753
2 2S 0.00000 0.00000 0.00000 0.00000 11.60542
3 3S 0.00000 0.00000 0.00000 0.00000 1.79834
4 4S 0.00000 0.00000 0.00000 0.00000 -0.80782
5 5S 0.00000 0.00000 0.00000 0.00000 1.63566
6 6S 0.00000 0.00000 0.00000 0.00000 8.61624
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.01704 0.99985 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.10384 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.99985 0.01704 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 1.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.99459 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
Eigenvalues -- 3.41506 3.41506 3.41506 3.57598 14.85251
1 1 Li 1S 0.00000 0.00000 0.00000 0.09792 0.00000
2 2S 0.00000 0.00000 0.00000 14.17343 0.00000
3 3S 0.00000 0.00000 0.00000 0.92638 0.00000
4 4S 0.00000 0.00000 0.00000 -0.38555 0.00000
5 5S 0.00000 0.00000 0.00000 0.46906 0.00000
6 6S 0.00000 0.00000 0.00000 13.64475 0.00000
7 7PX 0.00000 0.00000 -0.61057 0.00000 0.00000
8 7PY -0.61057 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 -0.61057 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.43625 0.00000 0.00000
11 8PY 0.43625 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.43625 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 -0.17849 0.00000 0.00000
14 9PY -0.17849 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 -0.17849 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 -0.04945 0.00000 0.00000
17 10PY -0.04945 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 -0.04945 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 1.14770 0.00000 0.00000
20 11PY 1.14770 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 1.14770 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.04881
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.03766
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.02895
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.02234
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.79234
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.61142
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(T2G)--V (EG)--V (T2G)--V (T2G)--V (A1G)--V
Eigenvalues -- 14.85251 14.85251 14.85251 14.85251 15.71728
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 4.51661
2 2S 0.00000 0.00000 0.00000 0.00000 7.21569
3 3S 0.00000 0.00000 0.00000 0.00000 0.44115
4 4S 0.00000 0.00000 0.00000 0.00000 -0.18721
5 5S 0.00000 0.00000 0.00000 0.00000 -4.39279
6 6S 0.00000 0.00000 0.00000 0.00000 7.08051
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 -0.03766 0.00000 0.00000 0.00000
23 12D+1 -0.06165 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 -0.06165 0.00000 0.00000
25 12D+2 0.00000 -0.04881 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 -0.06165 0.00000
27 13D 0 0.00000 0.02234 0.00000 0.00000 0.00000
28 13D+1 0.03657 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.03657 0.00000 0.00000
30 13D+2 0.00000 0.02895 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.03657 0.00000
32 14D 0 0.00000 0.61142 0.00000 0.00000 0.00000
33 14D+1 1.00081 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 1.00081 0.00000 0.00000
35 14D+2 0.00000 0.79234 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 1.00081 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
(T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- 18.21959 18.21959 18.21959
1 1 Li 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000
7 7PX 0.00000 0.21965 0.00000
8 7PY 0.21965 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.21965
10 8PX 0.00000 -0.15495 0.00000
11 8PY -0.15495 0.00000 0.00000
12 8PZ 0.00000 0.00000 -0.15495
13 9PX 0.00000 0.06416 0.00000
14 9PY 0.06416 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.06416
16 10PX 0.00000 1.24552 0.00000
17 10PY 1.24552 0.00000 0.00000
18 10PZ 0.00000 0.00000 1.24552
19 11PX 0.00000 -0.76212 0.00000
20 11PY -0.76212 0.00000 0.00000
21 11PZ 0.00000 0.00000 -0.76212
22 12D 0 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.59196
2 2S -0.23337 0.10429
3 3S -0.06386 0.08728 0.32092
4 4S -0.06472 0.08364 0.30089 0.28214
5 5S 0.00008 -0.00011 -0.00040 -0.00037 0.00000
6 6S 0.00076 -0.00112 -0.00423 -0.00397 0.00001
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00006
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 8PY 0.00000
12 8PZ 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 10PX 0.00000
17 10PY 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 11PZ 0.00000
22 12D 0 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.57757
2 2S -0.21457 0.07971
3 3S 0.00410 -0.00152 0.00003
4 4S -0.00100 0.00037 -0.00001 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S -0.00013 0.00005 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00000
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 8PY 0.00000
12 8PZ 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 10PX 0.00000
17 10PY 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 11PZ 0.00000
22 12D 0 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 1.16953
2 2S 0.35500 0.18400
3 3S -0.01334 -0.04234 0.32095
4 4S -0.00736 -0.02239 0.25343 0.28215
5 5S 0.00008 0.00009 -0.00009 -0.00004 0.00000
6 6S 0.00048 0.00107 -0.00196 -0.00097 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6S 0.00006
7 7PX 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 8PY 0.00000
12 8PZ 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 10PX 0.00000
17 10PY 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 11PZ 0.00000
22 12D 0 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43
41 15F-2 0.00000
42 15F+3 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.50440 0.75608 0.74832 0.00776
2 2S 0.47542 0.22506 0.25036 -0.02530
3 3S 0.51665 0.51496 0.00169 0.51327
4 4S 0.50481 0.50502 -0.00022 0.50524
5 5S 0.00004 0.00004 0.00000 0.00004
6 6S -0.00131 -0.00116 -0.00015 -0.00101
7 7PX 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Li 3.000000
Atomic-Atomic Spin Densities.
1
1 Li 1.000000
Mulliken charges and spin densities:
1 2
1 Li 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 Li 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 18.6033
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= -8.3407 YY= -8.3407 ZZ= -8.3407
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= -42.2258 YYYY= -42.2258 ZZZZ= -42.2258 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.0753 XXZZ= -14.0753 YYZZ= -14.0753
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.714647152061D+01 KE= 7.432781631325D+00
Symmetry AG KE= 7.432781631325D+00
Symmetry B1G KE= 1.023173478093D-61
Symmetry B2G KE= 7.479548970810D-62
Symmetry B3G KE= 1.277787909420D-61
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -2.484829 3.611956
2 (A1G)--O -0.196306 0.208869
3 (T1U)--V 0.021487 0.059521
4 (T1U)--V 0.021487 0.059521
5 (T1U)--V 0.021487 0.059521
6 (T1U)--V 0.110170 0.196873
7 (T1U)--V 0.110170 0.196873
8 (T1U)--V 0.110170 0.196873
9 (A1G)--V 0.121704 0.267737
10 (EG)--V 0.219155 0.256292
11 (T2G)--V 0.219155 0.256292
12 (T2G)--V 0.219155 0.256292
13 (EG)--V 0.219155 0.256292
14 (T2G)--V 0.219155 0.256292
15 (T1U)--V 0.437463 0.710991
16 (T1U)--V 0.437463 0.710991
17 (T1U)--V 0.437463 0.710991
18 (T2G)--V 0.721632 0.857822
19 (EG)--V 0.721632 0.857822
20 (T2G)--V 0.721632 0.857822
21 (T2G)--V 0.721632 0.857822
22 (EG)--V 0.721632 0.857822
23 V 0.744173 0.823050
24 V 0.744173 0.823050
25 V 0.744173 0.823050
26 V 0.744173 0.823050
27 V 0.744173 0.823050
28 V 0.744173 0.823050
29 (A2U)--V 0.744173 0.823050
30 (A1G)--V 0.959518 1.851547
31 (T1U)--V 3.415059 4.971174
32 (T1U)--V 3.415059 4.971174
33 (T1U)--V 3.415059 4.971174
34 (A1G)--V 3.575984 5.784325
35 (EG)--V 14.852506 17.216812
36 (T2G)--V 14.852506 17.216812
37 (EG)--V 14.852506 17.216812
38 (T2G)--V 14.852506 17.216812
39 (T2G)--V 14.852506 17.216812
40 (A1G)--V 15.717280 26.432478
41 (T1U)--V 18.219595 22.917456
42 (T1U)--V 18.219595 22.917456
43 (T1U)--V 18.219595 22.917456
Total kinetic energy from orbitals= 7.641650334297D+00
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Li(7) 0.16340 283.87868 101.29497 94.69174
--------------------------------------------------------
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 Li(7) 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 Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\
\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326793\MP2=-7.4698669\MP3
=-7.4737132\PUHF=-7.4326793\PMP2-0=-7.4698669\MP4SDQ=-7.4741598\CCSD=-
7.4742257\CCSD(T)=-7.4742478\RMSD=2.887e-09\PG=OH [O(Li1)]\\@
SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS,
NOT ABSOLUTE ANSWERS
-- NORMAN COUSINS, 1976
Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:14:02 2019.
Reference in New Issue View Git Blame Copy Permalink