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srDFT_G2/G09/Mixed_core/Molecules/vdz/Li2.out
eginer 71c7607f9c updated data
2019-04-09 14:51:49 +02:00

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Entering Gaussian System, Link 0=g09
Input=Li2.inp
Output=Li2.out
AtFile(1): Li.gbs
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8809.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8810.
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 11:26:46 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Li
Li 1 R
Variables:
R 2.72128
NAtoms= 2 NQM= 2 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 2
IAtWgt= 7 7
AtmWgt= 7.0160045 7.0160045
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= -4.0100000 -4.0100000
NMagM= 3.2564240 3.2564240
AtZNuc= 3.0000000 3.0000000
Leave Link 101 at Tue Apr 9 11:26:46 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
2 3 0 0.000000 0.000000 2.721280
---------------------------------------------------------------------
Stoichiometry Li2
Framework group D*H[C*(Li.Li)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 1.360640
2 3 0 0.000000 0.000000 -1.360640
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
Leave Link 202 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 1 2
S 8 1.00
Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04
Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03
Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02
Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01
Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01
Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01
Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01
Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03
S 8 1.00
Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04
Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04
Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03
Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02
Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02
Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02
Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01
Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01
S 1 1.00
Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00
P 3 1.00
Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02
Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01
Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01
P 1 1.00
Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00
****
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 48 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617
0.1469000000D+04 0.7665304626D-03
0.2205000000D+03 0.5896079782D-02
0.5026000000D+02 0.2969223791D-01
0.1424000000D+02 0.1092653906D+00
0.4581000000D+01 0.2830626900D+00
0.1580000000D+01 0.4538602439D+00
0.5640000000D+00 0.2765436939D+00
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617
0.5026000000D+02 -0.7695385461D-04
0.1424000000D+02 -0.1087444359D-02
0.4581000000D+01 -0.8649382003D-02
0.1580000000D+01 -0.4703338032D-01
0.5640000000D+00 -0.1754143293D+00
0.7345000000D-01 0.1083711467D+01
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617
0.2805000000D-01 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617
0.9060000000D+00 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617
0.2403000000D-01 0.1000000000D+01
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617
0.3242000000D+01 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617
0.1239000000D+00 0.1000000000D+01
Atom Li2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.571236842617
0.1469000000D+04 0.7665304626D-03
0.2205000000D+03 0.5896079782D-02
0.5026000000D+02 0.2969223791D-01
0.1424000000D+02 0.1092653906D+00
0.4581000000D+01 0.2830626900D+00
0.1580000000D+01 0.4538602439D+00
0.5640000000D+00 0.2765436939D+00
Atom Li2 Shell 10 S 6 bf 20 - 20 0.000000000000 0.000000000000 -2.571236842617
0.5026000000D+02 -0.7695385461D-04
0.1424000000D+02 -0.1087444359D-02
0.4581000000D+01 -0.8649382003D-02
0.1580000000D+01 -0.4703338032D-01
0.5640000000D+00 -0.1754143293D+00
0.7345000000D-01 0.1083711467D+01
Atom Li2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.571236842617
0.2805000000D-01 0.1000000000D+01
Atom Li2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.571236842617
0.9060000000D+00 0.1000000000D+01
Atom Li2 Shell 13 P 3 bf 23 - 25 0.000000000000 0.000000000000 -2.571236842617
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
Atom Li2 Shell 14 P 1 bf 26 - 28 0.000000000000 0.000000000000 -2.571236842617
0.2403000000D-01 0.1000000000D+01
Atom Li2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.571236842617
0.3242000000D+01 0.1000000000D+01
Atom Li2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.571236842617
0.1239000000D+00 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
36 basis functions, 72 primitive gaussians, 38 cartesian basis functions
3 alpha electrons 3 beta electrons
nuclear repulsion energy 1.7501304918 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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 11:26:46 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.
One-electron integral symmetry used in STVInt
NBasis= 36 RedAO= T EigKep= 6.18D-03 NBF= 9 1 4 4 1 9 4 4
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
Leave Link 302 at Tue Apr 9 11:26:46 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 11:26:46 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+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= -14.8402699289356
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG)
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Tue Apr 9 11:26:47 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=1086722.
IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
LenX= 33465865 LenY= 33463980
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -14.8566366882741
DIIS: error= 2.52D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.8566366882741 IErMin= 1 ErrMin= 2.52D-02
ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 1.24D-02
IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.195 Goal= None Shift= 0.000
GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.55D-03 MaxDP=4.15D-02 OVMax= 1.02D-01
Cycle 2 Pass 1 IDiag 1:
E= -14.8627558385810 Delta-E= -0.006119150307 Rises=F Damp=T
DIIS: error= 1.33D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.8627558385810 IErMin= 2 ErrMin= 1.33D-02
ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.24D-02
IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01
Coeff-Com: -0.112D+01 0.212D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.975D+00 0.198D+01
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=3.73D-03 MaxDP=3.10D-02 DE=-6.12D-03 OVMax= 3.01D-02
Cycle 3 Pass 1 IDiag 1:
E= -14.8706409654069 Delta-E= -0.007885126826 Rises=F Damp=F
DIIS: error= 1.06D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.8706409654069 IErMin= 3 ErrMin= 1.06D-03
ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.57D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
Coeff-Com: 0.619D+00-0.117D+01 0.155D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.612D+00-0.116D+01 0.155D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.77D-04 MaxDP=5.44D-03 DE=-7.89D-03 OVMax= 1.51D-02
Cycle 4 Pass 1 IDiag 1:
E= -14.8707370597044 Delta-E= -0.000096094297 Rises=F Damp=F
DIIS: error= 1.10D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.8707370597044 IErMin= 4 ErrMin= 1.10D-04
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.78D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
Coeff-Com: -0.130D+00 0.249D+00-0.390D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.130D+00 0.249D+00-0.389D+00 0.127D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=4.90D-05 MaxDP=3.92D-04 DE=-9.61D-05 OVMax= 1.86D-03
Cycle 5 Pass 1 IDiag 1:
E= -14.8707388181280 Delta-E= -0.000001758424 Rises=F Damp=F
DIIS: error= 2.95D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.8707388181280 IErMin= 5 ErrMin= 2.95D-05
ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.05D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01
Coeff: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.42D-05 MaxDP=2.68D-04 DE=-1.76D-06 OVMax= 6.55D-04
Cycle 6 Pass 1 IDiag 1:
E= -14.8707389734822 Delta-E= -0.000000155354 Rises=F Damp=F
DIIS: error= 3.67D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -14.8707389734822 IErMin= 6 ErrMin= 3.67D-06
ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01
Coeff: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.82D-06 MaxDP=2.88D-05 DE=-1.55D-07 OVMax= 7.22D-05
Cycle 7 Pass 1 IDiag 1:
E= -14.8707389751309 Delta-E= -0.000000001649 Rises=F Damp=F
DIIS: error= 5.13D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -14.8707389751309 IErMin= 7 ErrMin= 5.13D-07
ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.52D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00
Coeff-Com: 0.133D+01
Coeff: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00
Coeff: 0.133D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.92D-07 MaxDP=2.05D-06 DE=-1.65D-09 OVMax= 5.42D-06
Cycle 8 Pass 1 IDiag 1:
E= -14.8707389751452 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 4.49D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -14.8707389751452 IErMin= 8 ErrMin= 4.49D-08
ErrMax= 4.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 2.00D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02
Coeff-Com: -0.258D-01 0.103D+01
Coeff: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02
Coeff: -0.258D-01 0.103D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=2.65D-08 MaxDP=3.14D-07 DE=-1.42D-11 OVMax= 6.52D-07
Cycle 9 Pass 1 IDiag 1:
E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.22D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -14.8707389751454 IErMin= 9 ErrMin= 1.22D-08
ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-15 BMatP= 2.63D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01
Coeff-Com: 0.548D-01-0.606D+00 0.156D+01
Coeff: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01
Coeff: 0.548D-01-0.606D+00 0.156D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=1.09D-08 MaxDP=1.14D-07 DE=-2.10D-13 OVMax= 2.35D-07
Cycle 10 Pass 1 IDiag 1:
E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.10D-10 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -14.8707389751454 IErMin=10 ErrMin= 8.10D-10
ErrMax= 8.10D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-18 BMatP= 2.00D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03
Coeff-Com: -0.379D-02 0.548D-01-0.198D+00 0.115D+01
Coeff: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03
Coeff: -0.379D-02 0.548D-01-0.198D+00 0.115D+01
Gap= 0.188 Goal= None Shift= 0.000
RMSDP=6.40D-10 MaxDP=7.54D-09 DE=-5.33D-14 OVMax= 1.50D-08
SCF Done: E(ROHF) = -14.8707389751 A.U. after 10 cycles
NFock= 10 Conv=0.64D-09 -V/T= 1.9991
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.488400934019D+01 PE=-3.794895048212D+01 EE= 6.444071674956D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 36
NBasis= 36 NAE= 3 NBE= 3 NFC= 0 NFV= 0
NROrb= 36 NOA= 3 NOB= 3 NVA= 33 NVB= 33
Singles contribution to E2= -0.1813374008D-19
Leave Link 801 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 3 LenV= 33358423
LASXX= 9129 LTotXX= 9129 LenRXX= 19551
LTotAB= 10422 MaxLAS= 45252 LenRXY= 0
NonZer= 28680 LenScr= 720896 LnRSAI= 45252
LnScr1= 720896 LExtra= 0 Total= 1506595
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(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= 4 MOrb= 3 LenV= 33358423
LASXX= 9129 LTotXX= 9129 LenRXX= 17656
LTotAB= 8527 MaxLAS= 45252 LenRXY= 0
NonZer= 26785 LenScr= 720896 LnRSAI= 45252
LnScr1= 720896 LExtra= 0 Total= 1504700
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.4232406267D-04 E2= -0.2859002858D-03
alpha-beta T2 = 0.3651420301D-01 E2= -0.7726010397D-01
beta-beta T2 = 0.4232406267D-04 E2= -0.2859002858D-03
ANorm= 0.1018134987D+01
E2 = -0.7783190454D-01 EUMP2 = -0.14948570879683D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14870738975D+02 E(PMP2)= -0.14948570880D+02
Leave Link 804 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2
(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=1046801.
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= 666 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= 24
NAB= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.15257563D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.6059583D-03 conv= 1.00D-05.
RLE energy= -0.0770016884
E3= -0.14418395D-01 EROMP3= -0.14962989275D+02
E4(SDQ)= -0.36549715D-02 ROMP4(SDQ)= -0.14966644246D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.76992737E-01 E(Corr)= -14.947731712
NORM(A)= 0.10168743D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.9474470D-02 conv= 1.00D-05.
RLE energy= -0.0790863643
DE(Corr)= -0.91180804E-01 E(CORR)= -14.961919779 Delta=-1.42D-02
NORM(A)= 0.10186034D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.1219554D-02 conv= 1.00D-05.
RLE energy= -0.0850776096
DE(Corr)= -0.91748748E-01 E(CORR)= -14.962487723 Delta=-5.68D-04
NORM(A)= 0.10268488D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.3104811D-02 conv= 1.00D-05.
RLE energy= -0.6383537341
DE(Corr)= -0.93802426E-01 E(CORR)= -14.964541401 Delta=-2.05D-03
NORM(A)= 0.48054675D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.5219951D+00 conv= 1.00D-05.
RLE energy= -0.0414970504
DE(Corr)= -0.68856733E-01 E(CORR)= -14.939595708 Delta= 2.49D-02
NORM(A)= 0.10094776D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.3997337D-01 conv= 1.00D-05.
RLE energy= -0.0953166118
DE(Corr)= -0.79742795E-01 E(CORR)= -14.950481770 Delta=-1.09D-02
NORM(A)= 0.10409415D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.1008854D-02 conv= 1.00D-05.
RLE energy= -0.0956504812
DE(Corr)= -0.96784561E-01 E(CORR)= -14.967523536 Delta=-1.70D-02
NORM(A)= 0.10422523D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.8436842D-02 conv= 1.00D-05.
RLE energy= -0.0964845768
DE(Corr)= -0.96955990E-01 E(CORR)= -14.967694965 Delta=-1.71D-04
NORM(A)= 0.10454337D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.2443384D-02 conv= 1.00D-05.
RLE energy= -0.0980034392
DE(Corr)= -0.97360403E-01 E(CORR)= -14.968099378 Delta=-4.04D-04
NORM(A)= 0.10516926D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.3143245D-03 conv= 1.00D-05.
RLE energy= -0.0981623808
DE(Corr)= -0.98090374E-01 E(CORR)= -14.968829349 Delta=-7.30D-04
NORM(A)= 0.10523854D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.2224417D-04 conv= 1.00D-05.
RLE energy= -0.0981706727
DE(Corr)= -0.98165141E-01 E(CORR)= -14.968904116 Delta=-7.48D-05
NORM(A)= 0.10524296D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.6688712D-05 conv= 1.00D-05.
RLE energy= -0.0981688067
DE(Corr)= -0.98169522E-01 E(CORR)= -14.968908497 Delta=-4.38D-06
NORM(A)= 0.10524222D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.8792414D-05 conv= 1.00D-05.
RLE energy= -0.0981685041
DE(Corr)= -0.98168675E-01 E(CORR)= -14.968907650 Delta= 8.48D-07
NORM(A)= 0.10524209D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 7.8066988D-06 conv= 1.00D-05.
RLE energy= -0.0981685118
DE(Corr)= -0.98168526E-01 E(CORR)= -14.968907501 Delta= 1.49D-07
NORM(A)= 0.10524207D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.2881793D-06 conv= 1.00D-05.
RLE energy= -0.0981685244
DE(Corr)= -0.98168519E-01 E(CORR)= -14.968907494 Delta= 6.90D-09
NORM(A)= 0.10524207D+01
CI/CC converged in 15 iterations to DelEn= 6.90D-09 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 3 3 5 5 -0.116665D+00
ABAB 3 3 6 6 -0.116665D+00
Largest amplitude= 1.17D-01
Time for triples= 3.56 seconds.
T4(CCSD)= -0.27779931D-03
T5(CCSD)= 0.14907703D-05
CCSD(T)= -0.14969183803D+02
Discarding MO integrals.
Leave Link 913 at Tue Apr 9 11:27:08 2019, MaxMem= 33554432 cpu: 6.3
(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 (SGG) (SGU) (SGG)
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -2.45398 -2.45371 -0.18071
Alpha virt. eigenvalues -- 0.00714 0.03154 0.03154 0.04359 0.06625
Alpha virt. eigenvalues -- 0.06625 0.07921 0.13113 0.16215 0.16215
Alpha virt. eigenvalues -- 0.16278 0.21400 0.21400 0.21412 0.30955
Alpha virt. eigenvalues -- 0.34328 0.34328 0.37002 0.37002 0.42038
Alpha virt. eigenvalues -- 0.42038 0.46696 0.54180 0.54180 0.75363
Alpha virt. eigenvalues -- 4.05858 4.14248 5.58322 5.58322 5.59405
Alpha virt. eigenvalues -- 5.63362 5.63362 6.00626
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V
Eigenvalues -- -2.45398 -2.45371 -0.18071 0.00714 0.03154
1 1 Li 1S 0.70639 0.70650 -0.11708 -0.06136 0.00000
2 2S 0.00656 0.00384 0.25732 0.16639 0.00000
3 3S -0.00257 -0.01607 0.29464 -0.73730 0.00000
4 4S 0.00009 0.00009 -0.01932 -0.00684 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.11546
7 5PZ 0.00124 0.00652 -0.10488 0.10329 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.46553
10 6PZ -0.00069 0.00417 -0.00815 0.84942 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00202
13 7PZ 0.00102 0.00084 -0.00157 0.00048 0.00000
14 8D 0 0.00030 -0.00242 0.01067 -0.00367 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00362
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.70639 -0.70650 -0.11708 0.06136 0.00000
20 2S 0.00656 -0.00384 0.25732 -0.16639 0.00000
21 3S -0.00257 0.01607 0.29464 0.73730 0.00000
22 4S 0.00009 -0.00009 -0.01932 0.00684 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.11546
25 5PZ -0.00124 0.00652 0.10488 0.10329 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.46553
28 6PZ 0.00069 0.00417 0.00815 0.84942 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00202
31 7PZ -0.00102 0.00084 0.00157 0.00048 0.00000
32 8D 0 0.00030 0.00242 0.01067 0.00367 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00362
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 0.03154 0.04359 0.06625 0.06625 0.07921
1 1 Li 1S 0.00000 0.01716 0.00000 0.00000 -0.07425
2 2S 0.00000 -0.15979 0.00000 0.00000 -0.28079
3 3S 0.00000 0.55574 0.00000 0.00000 6.09650
4 4S 0.00000 -0.01227 0.00000 0.00000 -0.07882
5 5PX 0.11546 0.00000 0.00000 0.01379 0.00000
6 5PY 0.00000 0.00000 0.01379 0.00000 0.00000
7 5PZ 0.00000 0.11139 0.00000 0.00000 0.10437
8 6PX 0.46553 0.00000 0.00000 1.33923 0.00000
9 6PY 0.00000 0.00000 1.33923 0.00000 0.00000
10 6PZ 0.00000 0.79860 0.00000 0.00000 -2.83004
11 7PX 0.00202 0.00000 0.00000 0.00207 0.00000
12 7PY 0.00000 0.00000 0.00207 0.00000 0.00000
13 7PZ 0.00000 0.00272 0.00000 0.00000 0.00041
14 8D 0 0.00000 -0.00022 0.00000 0.00000 0.03561
15 8D+1 0.00362 0.00000 0.00000 0.00603 0.00000
16 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.01716 0.00000 0.00000 0.07425
20 2S 0.00000 -0.15979 0.00000 0.00000 0.28079
21 3S 0.00000 0.55574 0.00000 0.00000 -6.09650
22 4S 0.00000 -0.01227 0.00000 0.00000 0.07882
23 5PX 0.11546 0.00000 0.00000 -0.01379 0.00000
24 5PY 0.00000 0.00000 -0.01379 0.00000 0.00000
25 5PZ 0.00000 -0.11139 0.00000 0.00000 0.10437
26 6PX 0.46553 0.00000 0.00000 -1.33923 0.00000
27 6PY 0.00000 0.00000 -1.33923 0.00000 0.00000
28 6PZ 0.00000 -0.79860 0.00000 0.00000 -2.83004
29 7PX 0.00202 0.00000 0.00000 -0.00207 0.00000
30 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000
31 7PZ 0.00000 -0.00272 0.00000 0.00000 0.00041
32 8D 0 0.00000 -0.00022 0.00000 0.00000 -0.03561
33 8D+1 -0.00362 0.00000 0.00000 0.00603 0.00000
34 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.13113 0.16215 0.16215 0.16278 0.21400
1 1 Li 1S -0.05721 0.00000 0.00000 -0.05360 0.00000
2 2S 1.05128 0.00000 0.00000 0.83304 0.00000
3 3S -0.75526 0.00000 0.00000 -0.74050 0.00000
4 4S 0.11308 0.00000 0.00000 0.08241 0.00000
5 5PX 0.00000 0.00000 0.81900 0.00000 0.00000
6 5PY 0.00000 0.81900 0.00000 0.00000 -0.95234
7 5PZ -0.34260 0.00000 0.00000 0.71539 0.00000
8 6PX 0.00000 0.00000 -0.55461 0.00000 0.00000
9 6PY 0.00000 -0.55461 0.00000 0.00000 0.96170
10 6PZ 0.80812 0.00000 0.00000 -0.56988 0.00000
11 7PX 0.00000 0.00000 -0.00333 0.00000 0.00000
12 7PY 0.00000 -0.00333 0.00000 0.00000 0.00382
13 7PZ 0.00064 0.00000 0.00000 -0.00212 0.00000
14 8D 0 -0.04790 0.00000 0.00000 0.05092 0.00000
15 8D+1 0.00000 0.00000 -0.01266 0.00000 0.00000
16 8D-1 0.00000 -0.01266 0.00000 0.00000 -0.15674
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S -0.05721 0.00000 0.00000 -0.05360 0.00000
20 2S 1.05128 0.00000 0.00000 0.83304 0.00000
21 3S -0.75526 0.00000 0.00000 -0.74050 0.00000
22 4S 0.11308 0.00000 0.00000 0.08241 0.00000
23 5PX 0.00000 0.00000 0.81900 0.00000 0.00000
24 5PY 0.00000 0.81900 0.00000 0.00000 0.95234
25 5PZ 0.34260 0.00000 0.00000 -0.71539 0.00000
26 6PX 0.00000 0.00000 -0.55461 0.00000 0.00000
27 6PY 0.00000 -0.55461 0.00000 0.00000 -0.96170
28 6PZ -0.80812 0.00000 0.00000 0.56988 0.00000
29 7PX 0.00000 0.00000 -0.00333 0.00000 0.00000
30 7PY 0.00000 -0.00333 0.00000 0.00000 -0.00382
31 7PZ -0.00064 0.00000 0.00000 0.00212 0.00000
32 8D 0 -0.04790 0.00000 0.00000 0.05092 0.00000
33 8D+1 0.00000 0.00000 0.01266 0.00000 0.00000
34 8D-1 0.00000 0.01266 0.00000 0.00000 -0.15674
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.21400 0.21412 0.30955 0.34328 0.34328
1 1 Li 1S 0.00000 0.06367 0.07678 0.00000 0.00000
2 2S 0.00000 -1.81514 -0.98750 0.00000 0.00000
3 3S 0.00000 6.85003 3.22725 0.00000 0.00000
4 4S 0.00000 -0.20940 -0.10107 0.00000 0.00000
5 5PX -0.95234 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.51283 0.44124 0.00000 0.00000
8 6PX 0.96170 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -2.08118 -1.26373 0.00000 0.00000
11 7PX 0.00382 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00236 0.00152 0.00000 0.00000
14 8D 0 0.00000 -0.12124 0.50814 0.00000 0.00000
15 8D+1 -0.15674 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.64703
18 8D-2 0.00000 0.00000 0.00000 0.64703 0.00000
19 2 Li 1S 0.00000 -0.06367 -0.07678 0.00000 0.00000
20 2S 0.00000 1.81514 0.98750 0.00000 0.00000
21 3S 0.00000 -6.85003 -3.22725 0.00000 0.00000
22 4S 0.00000 0.20940 0.10107 0.00000 0.00000
23 5PX 0.95234 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 -0.51283 0.44124 0.00000 0.00000
26 6PX -0.96170 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -2.08118 -1.26373 0.00000 0.00000
29 7PX -0.00382 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00236 0.00152 0.00000 0.00000
32 8D 0 0.00000 0.12124 -0.50814 0.00000 0.00000
33 8D+1 -0.15674 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.64703
36 8D-2 0.00000 0.00000 0.00000 0.64703 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 0.37002 0.37002 0.42038 0.42038 0.46696
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.03198
2 2S 0.00000 0.00000 0.00000 0.00000 -0.58984
3 3S 0.00000 0.00000 0.00000 0.00000 0.31357
4 4S 0.00000 0.00000 0.00000 0.00000 -0.08543
5 5PX 0.00000 0.23848 0.00000 0.00000 0.00000
6 5PY 0.23848 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.10554
8 6PX 0.00000 -0.08708 0.00000 0.00000 0.00000
9 6PY -0.08708 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.40683
11 7PX 0.00000 -0.00230 0.00000 0.00000 0.00000
12 7PY -0.00230 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00778
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.80333
15 8D+1 0.00000 0.61248 0.00000 0.00000 0.00000
16 8D-1 0.61248 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.78778 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.78778 0.00000
19 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.03198
20 2S 0.00000 0.00000 0.00000 0.00000 -0.58984
21 3S 0.00000 0.00000 0.00000 0.00000 0.31357
22 4S 0.00000 0.00000 0.00000 0.00000 -0.08543
23 5PX 0.00000 0.23848 0.00000 0.00000 0.00000
24 5PY 0.23848 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.10554
26 6PX 0.00000 -0.08708 0.00000 0.00000 0.00000
27 6PY -0.08708 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.40683
29 7PX 0.00000 -0.00230 0.00000 0.00000 0.00000
30 7PY -0.00230 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00778
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.80333
33 8D+1 0.00000 -0.61248 0.00000 0.00000 0.00000
34 8D-1 -0.61248 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 -0.78778 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 -0.78778 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 0.54180 0.54180 0.75363 4.05858 4.14248
1 1 Li 1S 0.00000 0.00000 0.03489 -1.61816 -1.62843
2 2S 0.00000 0.00000 -2.55708 -0.26238 -0.76972
3 3S 0.00000 0.00000 -1.33516 0.13438 0.88954
4 4S 0.00000 0.00000 -0.31711 1.78830 1.74079
5 5PX -0.66610 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.66610 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 2.90362 -0.01758 0.33105
8 6PX -0.10008 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.10008 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.32334 0.00054 -0.28077
11 7PX 0.00312 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00312 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.02068 0.00478 0.05121
14 8D 0 0.00000 0.00000 -1.46443 -0.02129 -0.13866
15 8D+1 1.15995 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 1.15995 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 -0.03489 -1.61816 1.62843
20 2S 0.00000 0.00000 2.55708 -0.26238 0.76972
21 3S 0.00000 0.00000 1.33516 0.13438 -0.88954
22 4S 0.00000 0.00000 0.31711 1.78830 -1.74079
23 5PX 0.66610 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.66610 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 2.90362 0.01758 0.33105
26 6PX 0.10008 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.10008 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.32334 -0.00054 -0.28077
29 7PX -0.00312 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 -0.00312 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.02068 -0.00478 0.05121
32 8D 0 0.00000 0.00000 1.46443 -0.02129 0.13866
33 8D+1 1.15995 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 1.15995 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 5.58322 5.58322 5.59405 5.63362 5.63362
1 1 Li 1S 0.00000 0.00000 0.00840 0.00000 0.00000
2 2S 0.00000 0.00000 -0.03865 0.00000 0.00000
3 3S 0.00000 0.00000 0.03879 0.00000 0.00000
4 4S 0.00000 0.00000 -0.01860 0.00000 0.00000
5 5PX -0.11558 0.00000 0.00000 0.00000 -0.19531
6 5PY 0.00000 -0.11558 0.00000 -0.19531 0.00000
7 5PZ 0.00000 0.00000 -0.10837 0.00000 0.00000
8 6PX 0.05679 0.00000 0.00000 0.00000 0.11026
9 6PY 0.00000 0.05679 0.00000 0.11026 0.00000
10 6PZ 0.00000 0.00000 0.07051 0.00000 0.00000
11 7PX 0.71402 0.00000 0.00000 0.00000 0.71795
12 7PY 0.00000 0.71402 0.00000 0.71795 0.00000
13 7PZ 0.00000 0.00000 0.71420 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.01505 0.00000 0.00000
15 8D+1 -0.01449 0.00000 0.00000 0.00000 0.07467
16 8D-1 0.00000 -0.01449 0.00000 0.07467 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 0.00840 0.00000 0.00000
20 2S 0.00000 0.00000 -0.03865 0.00000 0.00000
21 3S 0.00000 0.00000 0.03879 0.00000 0.00000
22 4S 0.00000 0.00000 -0.01860 0.00000 0.00000
23 5PX -0.11558 0.00000 0.00000 0.00000 0.19531
24 5PY 0.00000 -0.11558 0.00000 0.19531 0.00000
25 5PZ 0.00000 0.00000 0.10837 0.00000 0.00000
26 6PX 0.05679 0.00000 0.00000 0.00000 -0.11026
27 6PY 0.00000 0.05679 0.00000 -0.11026 0.00000
28 6PZ 0.00000 0.00000 -0.07051 0.00000 0.00000
29 7PX 0.71402 0.00000 0.00000 0.00000 -0.71795
30 7PY 0.00000 0.71402 0.00000 -0.71795 0.00000
31 7PZ 0.00000 0.00000 -0.71420 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.01505 0.00000 0.00000
33 8D+1 0.01449 0.00000 0.00000 0.00000 0.07467
34 8D-1 0.00000 0.01449 0.00000 0.07467 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
(SGU)--V
Eigenvalues -- 6.00626
1 1 Li 1S -0.17284
2 2S -0.79410
3 3S -0.43388
4 4S 0.10669
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.99072
8 6PX 0.00000
9 6PY 0.00000
10 6PZ 0.07263
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -0.74799
14 8D 0 -0.39764
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 2 Li 1S 0.17284
20 2S 0.79410
21 3S 0.43388
22 4S -0.10669
23 5PX 0.00000
24 5PY 0.00000
25 5PZ 0.99072
26 6PX 0.00000
27 6PY 0.00000
28 6PZ 0.07263
29 7PX 0.00000
30 7PY 0.00000
31 7PZ -0.74799
32 8D 0 0.39764
33 8D+1 0.00000
34 8D-1 0.00000
35 8D+2 0.00000
36 8D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.01184
2 2S -0.02278 0.06627
3 3S -0.04767 0.07574 0.08708
4 4S 0.00239 -0.00497 -0.00570 0.00037
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.01776 -0.02695 -0.03101 0.00203 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00341 -0.00209 -0.00247 0.00016 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00150 -0.00039 -0.00048 0.00003 0.00000
14 8D 0 -0.00275 0.00274 0.00318 -0.00021 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.01356 -0.02820 -0.02496 0.00226 0.00000
20 2S -0.02820 0.06624 0.07586 -0.00497 0.00000
21 3S -0.02496 0.07586 0.08656 -0.00569 0.00000
22 4S 0.00226 -0.00497 -0.00569 0.00037 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00855 0.02700 0.03080 -0.00203 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00248 0.00212 0.00233 -0.00016 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00031 0.00040 0.00045 -0.00003 0.00000
32 8D 0 0.00067 0.00276 0.00311 -0.00021 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.01104
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00088 0.00000 0.00000 0.00008
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00017 0.00000 0.00000 0.00002
14 8D 0 0.00000 -0.00113 0.00000 0.00000 -0.00010
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00855 0.00000 0.00000 -0.00248
20 2S 0.00000 -0.02700 0.00000 0.00000 -0.00212
21 3S 0.00000 -0.03080 0.00000 0.00000 -0.00233
22 4S 0.00000 0.00203 0.00000 0.00000 0.00016
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 -0.01096 0.00000 0.00000 -0.00083
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -0.00083 0.00000 0.00000 -0.00005
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 -0.00016 0.00000 0.00000 -0.00001
32 8D 0 0.00000 -0.00110 0.00000 0.00000 -0.00008
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00002 0.00012
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 0.00031 0.00067 0.00000
20 2S 0.00000 0.00000 -0.00040 0.00276 0.00000
21 3S 0.00000 0.00000 -0.00045 0.00311 0.00000
22 4S 0.00000 0.00000 0.00003 -0.00021 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00016 0.00110 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.00001 0.00008 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
32 8D 0 0.00000 0.00000 -0.00001 0.00011 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 0.00000 1.01184
20 2S 0.00000 0.00000 0.00000 -0.02278 0.06627
21 3S 0.00000 0.00000 0.00000 -0.04767 0.07574
22 4S 0.00000 0.00000 0.00000 0.00239 -0.00497
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 -0.01776 0.02695
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00341 0.00209
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00150 0.00039
32 8D 0 0.00000 0.00000 0.00000 -0.00275 0.00274
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.08708
22 4S -0.00570 0.00037
23 5PX 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.03101 -0.00203 0.00000 0.00000 0.01104
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00247 -0.00016 0.00000 0.00000 0.00088
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00048 -0.00003 0.00000 0.00000 0.00017
32 8D 0 0.00318 -0.00021 0.00000 0.00000 0.00113
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.00000
27 6PY 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00008
29 7PX 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00010 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.00000
32 8D 0 0.00002 0.00012
33 8D+1 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.01184
2 2S -0.02278 0.06627
3 3S -0.04767 0.07574 0.08708
4 4S 0.00239 -0.00497 -0.00570 0.00037
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.01776 -0.02695 -0.03101 0.00203 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00341 -0.00209 -0.00247 0.00016 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00150 -0.00039 -0.00048 0.00003 0.00000
14 8D 0 -0.00275 0.00274 0.00318 -0.00021 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.01356 -0.02820 -0.02496 0.00226 0.00000
20 2S -0.02820 0.06624 0.07586 -0.00497 0.00000
21 3S -0.02496 0.07586 0.08656 -0.00569 0.00000
22 4S 0.00226 -0.00497 -0.00569 0.00037 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00855 0.02700 0.03080 -0.00203 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00248 0.00212 0.00233 -0.00016 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00031 0.00040 0.00045 -0.00003 0.00000
32 8D 0 0.00067 0.00276 0.00311 -0.00021 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.01104
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00088 0.00000 0.00000 0.00008
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00017 0.00000 0.00000 0.00002
14 8D 0 0.00000 -0.00113 0.00000 0.00000 -0.00010
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00855 0.00000 0.00000 -0.00248
20 2S 0.00000 -0.02700 0.00000 0.00000 -0.00212
21 3S 0.00000 -0.03080 0.00000 0.00000 -0.00233
22 4S 0.00000 0.00203 0.00000 0.00000 0.00016
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 -0.01096 0.00000 0.00000 -0.00083
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -0.00083 0.00000 0.00000 -0.00005
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 -0.00016 0.00000 0.00000 -0.00001
32 8D 0 0.00000 -0.00110 0.00000 0.00000 -0.00008
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00002 0.00012
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 0.00031 0.00067 0.00000
20 2S 0.00000 0.00000 -0.00040 0.00276 0.00000
21 3S 0.00000 0.00000 -0.00045 0.00311 0.00000
22 4S 0.00000 0.00000 0.00003 -0.00021 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00016 0.00110 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.00001 0.00008 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
32 8D 0 0.00000 0.00000 -0.00001 0.00011 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 0.00000 1.01184
20 2S 0.00000 0.00000 0.00000 -0.02278 0.06627
21 3S 0.00000 0.00000 0.00000 -0.04767 0.07574
22 4S 0.00000 0.00000 0.00000 0.00239 -0.00497
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 -0.01776 0.02695
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00341 0.00209
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00150 0.00039
32 8D 0 0.00000 0.00000 0.00000 -0.00275 0.00274
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.08708
22 4S -0.00570 0.00037
23 5PX 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.03101 -0.00203 0.00000 0.00000 0.01104
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00247 -0.00016 0.00000 0.00000 0.00088
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00048 -0.00003 0.00000 0.00000 0.00017
32 8D 0 0.00318 -0.00021 0.00000 0.00000 0.00113
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.00000
27 6PY 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00008
29 7PX 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00010 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.00000
32 8D 0 0.00002 0.00012
33 8D+1 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 2.02368
2 2S -0.00594 0.13254
3 3S -0.01506 0.13045 0.17415
4 4S 0.00437 -0.00195 -0.00227 0.00075
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 -0.00307 -0.00384 0.00000 0.00000
20 2S -0.00307 0.05370 0.07717 -0.00068 0.00000
21 3S -0.00384 0.07717 0.11947 -0.00111 0.00000
22 4S 0.00000 -0.00068 -0.00111 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00188 0.02617 0.02119 -0.00056 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00059 0.00256 0.00283 -0.00005 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00001 0.00001 0.00000 0.00000
32 8D 0 0.00018 0.00150 0.00060 -0.00007 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.02209
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00110 0.00000 0.00000 0.00017
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 -0.00188 0.00000 0.00000 0.00059
20 2S 0.00000 0.02617 0.00000 0.00000 0.00256
21 3S 0.00000 0.02119 0.00000 0.00000 0.00283
22 4S 0.00000 -0.00056 0.00000 0.00000 -0.00005
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00801 0.00000 0.00000 -0.00002
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00034 0.00000 0.00000 -0.00001
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 0.00000 0.00024
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 0.00000 0.00018 0.00000
20 2S 0.00000 0.00000 0.00001 0.00150 0.00000
21 3S 0.00000 0.00000 0.00001 0.00060 0.00000
22 4S 0.00000 0.00000 0.00000 -0.00007 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00001 0.00034 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Li 1S 0.00000 0.00000 0.00000 2.02368
20 2S 0.00000 0.00000 0.00000 -0.00594 0.13254
21 3S 0.00000 0.00000 0.00000 -0.01506 0.13045
22 4S 0.00000 0.00000 0.00000 0.00437 -0.00195
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.17415
22 4S -0.00227 0.00075
23 5PX 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.02209
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00110
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00004
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.00000
27 6PY 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00017
29 7PX 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.00001
32 8D 0 0.00000 0.00024
33 8D+1 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.99903 0.99952 0.99952 0.00000
2 2S 0.41245 0.20623 0.20623 0.00000
3 3S 0.50360 0.25180 0.25180 0.00000
4 4S -0.00157 -0.00079 -0.00079 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.07648 0.03824 0.03824 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00715 0.00358 0.00358 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00007 0.00004 0.00004 0.00000
14 8D 0 0.00278 0.00139 0.00139 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 Li 1S 1.99903 0.99952 0.99952 0.00000
20 2S 0.41245 0.20623 0.20623 0.00000
21 3S 0.50360 0.25180 0.25180 0.00000
22 4S -0.00157 -0.00079 -0.00079 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.07648 0.03824 0.03824 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00715 0.00358 0.00358 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00007 0.00004 0.00004 0.00000
32 8D 0 0.00278 0.00139 0.00139 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.575129 0.424871
2 Li 0.424871 2.575129
Atomic-Atomic Spin Densities.
1 2
1 Li 0.000000 0.000000
2 Li 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Li 0.000000 0.000000
2 Li 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Li 0.000000 0.000000
2 Li 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 66.3009
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= -16.7531 YY= -16.7531 ZZ= -2.3166
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.8122 YY= -4.8122 ZZ= 9.6244
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= -87.3689 YYYY= -87.3689 ZZZZ= -117.4819 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -29.1230 XXZZ= -39.5686 YYZZ= -39.5686
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.750130491837D+00 E-N=-3.794895047049D+01 KE= 1.488400934019D+01
Symmetry AG KE= 7.657947657632D+00
Symmetry B1G KE=-8.816544038604D-53
Symmetry B2G KE= 4.990221261784D-34
Symmetry B3G KE= 4.990221261784D-34
Symmetry AU KE=-2.388234936877D-53
Symmetry B1U KE= 7.226061682553D+00
Symmetry B2U KE= 2.697883089435D-35
Symmetry B3U KE= 2.697883089435D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -2.453984 3.609484
2 (SGU)--O -2.453709 3.613031
3 (SGG)--O -0.180706 0.219490
4 (SGU)--V 0.007138 0.098632
5 (PIU)--V 0.031541 0.068795
6 (PIU)--V 0.031541 0.068795
7 (SGG)--V 0.043590 0.091490
8 (PIG)--V 0.066254 0.081610
9 (PIG)--V 0.066254 0.081610
10 (SGU)--V 0.079211 0.157451
11 (SGG)--V 0.131133 0.232600
12 (PIU)--V 0.162148 0.285976
13 (PIU)--V 0.162148 0.285976
14 (SGG)--V 0.162779 0.341649
15 (PIG)--V 0.214003 0.365746
16 (PIG)--V 0.214003 0.365746
17 (SGU)--V 0.214124 0.381529
18 (SGU)--V 0.309554 0.492401
19 (DLTG)--V 0.343275 0.400625
20 (DLTG)--V 0.343275 0.400625
21 (PIU)--V 0.370018 0.447675
22 (PIU)--V 0.370018 0.447675
23 (DLTU)--V 0.420376 0.482605
24 (DLTU)--V 0.420376 0.482605
25 (SGG)--V 0.466960 0.561985
26 (PIG)--V 0.541804 0.636686
27 (PIG)--V 0.541804 0.636686
28 (SGU)--V 0.753634 1.119312
29 (SGG)--V 4.058577 9.857082
30 (SGU)--V 4.142482 9.895197
31 (PIU)--V 5.583222 8.190177
32 (PIU)--V 5.583222 8.190177
33 (SGG)--V 5.594047 8.199441
34 (PIG)--V 5.633617 8.233479
35 (PIG)--V 5.633617 8.233479
36 (SGU)--V 6.006259 8.589758
Total kinetic energy from orbitals= 1.488400934019D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Li(7) 0.00000 0.00000 0.00000 0.00000
2 Li(7) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 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 11:27:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Li2\LOOS\09-Apr-2019\0\\#p R
OCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\Li,1
,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.870739\MP2=-1
4.9485709\MP3=-14.9629893\PUHF=-14.870739\PMP2-0=-14.9485709\MP4SDQ=-1
4.9666442\CCSD=-14.9689075\CCSD(T)=-14.9691838\RMSD=6.401e-10\PG=D*H [
C*(Li1.Li1)]\\@
IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN
THE WASTEBASKET FOR THE DIRECTIONS.
Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:27:08 2019.
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