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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=Li2.inp
Output=Li2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 03:51:37 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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 56 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617
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 2.571236842617
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 2.571236842617
0.7509000000D-01 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617
0.2832000000D-01 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617
0.3266000000D+01 0.3554468856D-01
0.6511000000D+00 0.1957964548D+00
0.1696000000D+00 0.8639954123D+00
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617
0.5578000000D-01 0.1000000000D+01
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617
0.2050000000D-01 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617
0.1874000000D+00 0.1000000000D+01
Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617
0.8010000000D-01 0.1000000000D+01
Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 2.571236842617
0.1829000000D+00 0.1000000000D+01
Atom Li2 Shell 11 S 8 bf 31 - 31 0.000000000000 0.000000000000 -2.571236842617
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 Li2 Shell 12 S 7 bf 32 - 32 0.000000000000 0.000000000000 -2.571236842617
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 Li2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.571236842617
0.7509000000D-01 0.1000000000D+01
Atom Li2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -2.571236842617
0.2832000000D-01 0.1000000000D+01
Atom Li2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -2.571236842617
0.3266000000D+01 0.3554468856D-01
0.6511000000D+00 0.1957964548D+00
0.1696000000D+00 0.8639954123D+00
Atom Li2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.571236842617
0.5578000000D-01 0.1000000000D+01
Atom Li2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.571236842617
0.2050000000D-01 0.1000000000D+01
Atom Li2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.571236842617
0.1874000000D+00 0.1000000000D+01
Atom Li2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -2.571236842617
0.8010000000D-01 0.1000000000D+01
Atom Li2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -2.571236842617
0.1829000000D+00 0.1000000000D+01
There are 16 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
There are 16 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 13 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 7 symmetry adapted basis functions of B2G symmetry.
There are 7 symmetry adapted basis functions of B3G symmetry.
There are 3 symmetry adapted basis functions of AU symmetry.
There are 13 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.
60 basis functions, 108 primitive gaussians, 70 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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
(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= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
Leave Link 302 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:51:37 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= -14.8429837908432
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) (DLTG) (DLTG)
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU)
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG)
(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG)
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
(PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Wed Mar 27 03:51:37 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=3683585.
IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
LenX= 33078773 LenY= 33073432
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -14.8551474175126
DIIS: error= 1.71D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.8551474175126 IErMin= 1 ErrMin= 1.71D-02
ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02
IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-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=3.31D-03 MaxDP=5.07D-02 OVMax= 1.06D-01
Cycle 2 Pass 1 IDiag 1:
E= -14.8622995335484 Delta-E= -0.007152116036 Rises=F Damp=T
DIIS: error= 9.93D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.8622995335484 IErMin= 2 ErrMin= 9.93D-03
ErrMax= 9.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 1.37D-02
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02
Coeff-Com: -0.118D+01 0.218D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.106D+01 0.206D+01
Gap= 0.184 Goal= None Shift= 0.000
RMSDP=2.37D-03 MaxDP=3.94D-02 DE=-7.15D-03 OVMax= 3.22D-02
Cycle 3 Pass 1 IDiag 1:
E= -14.8714863307931 Delta-E= -0.009186797245 Rises=F Damp=F
DIIS: error= 7.86D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.8714863307931 IErMin= 3 ErrMin= 7.86D-04
ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.08D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
Coeff-Com: 0.639D+00-0.119D+01 0.156D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.634D+00-0.119D+01 0.155D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=3.18D-04 MaxDP=5.77D-03 DE=-9.19D-03 OVMax= 1.48D-02
Cycle 4 Pass 1 IDiag 1:
E= -14.8715821465980 Delta-E= -0.000095815805 Rises=F Damp=F
DIIS: error= 1.11D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.8715821465980 IErMin= 4 ErrMin= 1.11D-04
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.66D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
Coeff-Com: -0.123D+00 0.232D+00-0.361D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.123D+00 0.232D+00-0.360D+00 0.125D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=2.84D-05 MaxDP=4.49D-04 DE=-9.58D-05 OVMax= 1.84D-03
Cycle 5 Pass 1 IDiag 1:
E= -14.8715839937514 Delta-E= -0.000001847153 Rises=F Damp=F
DIIS: error= 3.13D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.8715839937514 IErMin= 5 ErrMin= 3.13D-05
ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.21D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01
Coeff: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=1.65D-05 MaxDP=3.36D-04 DE=-1.85D-06 OVMax= 7.20D-04
Cycle 6 Pass 1 IDiag 1:
E= -14.8715841756905 Delta-E= -0.000000181939 Rises=F Damp=F
DIIS: error= 2.54D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -14.8715841756905 IErMin= 6 ErrMin= 2.54D-06
ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01
Coeff: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=1.47D-06 MaxDP=2.17D-05 DE=-1.82D-07 OVMax= 6.97D-05
Cycle 7 Pass 1 IDiag 1:
E= -14.8715841771710 Delta-E= -0.000000001480 Rises=F Damp=F
DIIS: error= 4.53D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -14.8715841771710 IErMin= 7 ErrMin= 4.53D-07
ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.29D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00
Coeff-Com: 0.136D+01
Coeff: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00
Coeff: 0.136D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=2.71D-07 MaxDP=3.23D-06 DE=-1.48D-09 OVMax= 7.23D-06
Cycle 8 Pass 1 IDiag 1:
E= -14.8715841771921 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 3.58D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -14.8715841771921 IErMin= 8 ErrMin= 3.58D-08
ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.22D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01
Coeff-Com: -0.195D+00 0.116D+01
Coeff: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01
Coeff: -0.195D+00 0.116D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=2.24D-08 MaxDP=2.95D-07 DE=-2.11D-11 OVMax= 6.64D-07
Cycle 9 Pass 1 IDiag 1:
E= -14.8715841771923 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.00D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -14.8715841771923 IErMin= 9 ErrMin= 1.00D-08
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 2.19D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01
Coeff-Com: 0.830D-01-0.535D+00 0.147D+01
Coeff: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01
Coeff: 0.830D-01-0.535D+00 0.147D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=6.81D-09 MaxDP=1.15D-07 DE=-2.06D-13 OVMax= 1.98D-07
SCF Done: E(ROHF) = -14.8715841772 A.U. after 9 cycles
NFock= 9 Conv=0.68D-08 -V/T= 1.9994
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:51:38 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= 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
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 6.20D-04
Largest core mixing into a valence orbital is 2.59D-04
Largest valence mixing into a core orbital is 6.20D-04
Largest core mixing into a valence orbital is 2.59D-04
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 3 NBE= 3 NFC= 2 NFV= 0
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
Singles contribution to E2= -0.2968453360D-16
Leave Link 801 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 33258778
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
LTotAB= 13272 MaxLAS= 82824 LenRXY= 0
NonZer= 37980 LenScr= 720896 LnRSAI= 82824
LnScr1= 720896 LExtra= 0 Total= 1550242
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 33258778
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
LTotAB= 12770 MaxLAS= 82824 LenRXY= 0
NonZer= 37478 LenScr= 720896 LnRSAI= 82824
LnScr1= 720896 LExtra= 0 Total= 1549740
MaxDsk= -1 SrtSym= T 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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016649776D+01
E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02
Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783.
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= 1830 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= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.62619947D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05.
RLE energy= -0.0203088287
E3= -0.55571937D-02 EROMP3= -0.14898132104D+02
E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110
NORM(A)= 0.10154497D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.4000135D-02 conv= 1.00D-05.
RLE energy= -0.0206644413
DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03
NORM(A)= 0.10161338D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.1765922D-02 conv= 1.00D-05.
RLE energy= -0.0231878434
DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04
NORM(A)= 0.10217223D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.6038271D-02 conv= 1.00D-05.
RLE energy= 0.0111493729
DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03
NORM(A)= 0.10584579D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4224470D-01 conv= 1.00D-05.
RLE energy= -0.0244204868
DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02
NORM(A)= 0.10253130D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.7750403D-02 conv= 1.00D-05.
RLE energy= -0.0326320391
DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02
NORM(A)= 0.10555031D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.9380416D-03 conv= 1.00D-05.
RLE energy= -0.0315441708
DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03
NORM(A)= 0.10504141D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.8894627D-04 conv= 1.00D-05.
RLE energy= -0.0316037335
DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04
NORM(A)= 0.10506980D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.2323330D-04 conv= 1.00D-05.
RLE energy= -0.0316087203
DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05
NORM(A)= 0.10507140D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7943010D-04 conv= 1.00D-05.
RLE energy= -0.0315873296
DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06
NORM(A)= 0.10506113D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7986293D-05 conv= 1.00D-05.
RLE energy= -0.0315875663
DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05
NORM(A)= 0.10506127D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.7691179D-06 conv= 1.00D-05.
RLE energy= -0.0315877467
DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07
NORM(A)= 0.10506132D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7847284D-06 conv= 1.00D-05.
RLE energy= -0.0315876962
DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08
NORM(A)= 0.10506130D+01
CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05
Largest amplitude= 9.58D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.14903171909D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 2.0
(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) (SGU) (PIG) (PIG) (DLTG) (DLTG)
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU)
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG)
(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG)
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
(PIG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -2.45411 -2.45383 -0.18074
Alpha virt. eigenvalues -- 0.00598 0.02738 0.02738 0.03824 0.05577
Alpha virt. eigenvalues -- 0.05577 0.06567 0.11022 0.11697 0.11697
Alpha virt. eigenvalues -- 0.15033 0.15727 0.16321 0.16321 0.21761
Alpha virt. eigenvalues -- 0.21761 0.24438 0.25390 0.25390 0.27772
Alpha virt. eigenvalues -- 0.27772 0.31176 0.35796 0.35796 0.39274
Alpha virt. eigenvalues -- 0.47032 0.47032 0.48179 0.48179 0.51479
Alpha virt. eigenvalues -- 0.54088 0.69139 0.69139 0.70765 0.70765
Alpha virt. eigenvalues -- 0.73328 0.73328 0.74314 0.74314 0.76073
Alpha virt. eigenvalues -- 0.77089 0.77089 0.80790 0.80790 0.83579
Alpha virt. eigenvalues -- 0.83579 0.90131 0.90131 0.90343 0.93303
Alpha virt. eigenvalues -- 0.95020 0.95020 1.06354 1.13582 1.13582
Alpha virt. eigenvalues -- 2.86016 3.13108
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V
Eigenvalues -- -2.45411 -2.45383 -0.18074 0.00598 0.02738
1 1 Li 1S 0.53734 0.53719 -0.08731 0.04343 0.00000
2 2S -0.19912 -0.20045 0.11513 -0.06193 0.00000
3 3S 0.00054 -0.00036 0.28811 -0.16022 0.00000
4 4S 0.00098 -0.00162 0.29095 0.79309 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.08689
7 5PZ 0.00441 0.00548 -0.06009 -0.04274 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00208
10 6PZ -0.00440 0.00002 -0.05721 -0.19765 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.50592
13 7PZ 0.00112 0.00052 -0.01194 -0.76746 0.00000
14 8D 0 -0.00021 -0.00226 0.00481 -0.01136 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 -0.00492
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 9D 0 0.00255 -0.00046 0.00306 0.04134 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00746
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00110 0.00144 -0.00094 0.00081 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00281
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.53734 -0.53719 -0.08731 -0.04343 0.00000
32 2S -0.19912 0.20045 0.11513 0.06193 0.00000
33 3S 0.00054 0.00036 0.28811 0.16022 0.00000
34 4S 0.00098 0.00162 0.29095 -0.79309 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.08689
37 5PZ -0.00441 0.00548 0.06009 -0.04274 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00208
40 6PZ 0.00440 0.00002 0.05721 -0.19765 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.50592
43 7PZ -0.00112 0.00052 0.01194 -0.76746 0.00000
44 8D 0 -0.00021 0.00226 0.00481 0.01136 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00492
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00255 0.00046 0.00306 -0.04134 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00746
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00110 0.00144 0.00094 0.00081 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00281
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 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 -- 0.02738 0.03824 0.05577 0.05577 0.06567
1 1 Li 1S 0.00000 0.01047 0.00000 0.00000 -0.04713
2 2S 0.00000 -0.02432 0.00000 0.00000 0.06323
3 3S 0.00000 -0.23045 0.00000 0.00000 0.07456
4 4S 0.00000 0.63426 0.00000 0.00000 6.04448
5 5PX 0.08689 0.00000 0.06448 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.06448 0.00000
7 5PZ 0.00000 0.10596 0.00000 0.00000 0.03028
8 6PX 0.00208 0.00000 -0.23436 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.23436 0.00000
10 6PZ 0.00000 -0.04311 0.00000 0.00000 -0.80407
11 7PX 0.50592 0.00000 1.60496 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.60496 0.00000
13 7PZ 0.00000 0.98384 0.00000 0.00000 -2.24904
14 8D 0 0.00000 0.00331 0.00000 0.00000 -0.04869
15 8D+1 -0.00492 0.00000 0.01094 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.01094 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 9D 0 0.00000 0.01271 0.00000 0.00000 0.32818
20 9D+1 0.00746 0.00000 0.04673 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.04673 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00686 0.00000 0.00000 -0.00584
25 10F+1 0.00281 0.00000 -0.01417 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.01417 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.01047 0.00000 0.00000 0.04713
32 2S 0.00000 -0.02432 0.00000 0.00000 -0.06323
33 3S 0.00000 -0.23045 0.00000 0.00000 -0.07456
34 4S 0.00000 0.63426 0.00000 0.00000 -6.04448
35 5PX 0.08689 0.00000 -0.06448 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.06448 0.00000
37 5PZ 0.00000 -0.10596 0.00000 0.00000 0.03028
38 6PX 0.00208 0.00000 0.23436 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.23436 0.00000
40 6PZ 0.00000 0.04311 0.00000 0.00000 -0.80407
41 7PX 0.50592 0.00000 -1.60496 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 -1.60496 0.00000
43 7PZ 0.00000 -0.98384 0.00000 0.00000 -2.24904
44 8D 0 0.00000 0.00331 0.00000 0.00000 0.04869
45 8D+1 0.00492 0.00000 0.01094 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.01094 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.01271 0.00000 0.00000 -0.32818
50 9D+1 -0.00746 0.00000 0.04673 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.04673 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00686 0.00000 0.00000 -0.00584
55 10F+1 0.00281 0.00000 0.01417 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.01417 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V
Eigenvalues -- 0.11022 0.11697 0.11697 0.15033 0.15727
1 1 Li 1S -0.02700 0.00000 0.00000 -0.05695 0.04017
2 2S 0.06013 0.00000 0.00000 0.15041 0.00016
3 3S 0.68385 0.00000 0.00000 1.43314 0.67586
4 4S -0.37169 0.00000 0.00000 -1.07278 9.95742
5 5PX 0.00000 0.06204 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.06204 0.00000 0.00000
7 5PZ -0.12345 0.00000 0.00000 0.01277 -0.05055
8 6PX 0.00000 0.86115 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.86115 0.00000 0.00000
10 6PZ -0.58221 0.00000 0.00000 0.60926 -4.55236
11 7PX 0.00000 -0.66486 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.66486 0.00000 0.00000
13 7PZ 1.14425 0.00000 0.00000 -0.29789 -1.77409
14 8D 0 0.05528 0.00000 0.00000 0.03286 -0.02347
15 8D+1 0.00000 -0.00497 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00497 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 9D 0 -0.22740 0.00000 0.00000 -0.05890 0.92342
20 9D+1 0.00000 0.03007 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.03007 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.02607 0.00000 0.00000 0.04835 -0.07735
25 10F+1 0.00000 -0.00378 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.00378 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S -0.02700 0.00000 0.00000 -0.05695 -0.04017
32 2S 0.06013 0.00000 0.00000 0.15041 -0.00016
33 3S 0.68385 0.00000 0.00000 1.43314 -0.67586
34 4S -0.37169 0.00000 0.00000 -1.07278 -9.95742
35 5PX 0.00000 0.06204 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.06204 0.00000 0.00000
37 5PZ 0.12345 0.00000 0.00000 -0.01277 -0.05055
38 6PX 0.00000 0.86115 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.86115 0.00000 0.00000
40 6PZ 0.58221 0.00000 0.00000 -0.60926 -4.55236
41 7PX 0.00000 -0.66486 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 -0.66486 0.00000 0.00000
43 7PZ -1.14425 0.00000 0.00000 0.29789 -1.77409
44 8D 0 0.05528 0.00000 0.00000 0.03286 0.02347
45 8D+1 0.00000 0.00497 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00497 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.22740 0.00000 0.00000 -0.05890 -0.92342
50 9D+1 0.00000 -0.03007 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.03007 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.02607 0.00000 0.00000 -0.04835 -0.07735
55 10F+1 0.00000 -0.00378 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.00378 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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(PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (SGU)--V
Eigenvalues -- 0.16321 0.16321 0.21761 0.21761 0.24438
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.06808
2 2S 0.00000 0.00000 0.00000 0.00000 -0.14877
3 3S 0.00000 0.00000 0.00000 0.00000 -0.74540
4 4S 0.00000 0.00000 0.00000 0.00000 5.02395
5 5PX -0.06600 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.06600 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03922
8 6PX -1.17936 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -1.17936 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.74611
11 7PX 1.22628 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 1.22628 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.39732
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.16040
15 8D+1 0.01424 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.01424 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.15100 0.00000
18 8D-2 0.00000 0.00000 -0.15100 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.92275
20 9D+1 -0.11068 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.11068 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.70709 0.00000
23 9D-2 0.00000 0.00000 0.70709 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.04504
25 10F+1 -0.02760 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.02760 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.02260 0.00000
28 10F-2 0.00000 0.00000 0.02260 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.06808
32 2S 0.00000 0.00000 0.00000 0.00000 0.14877
33 3S 0.00000 0.00000 0.00000 0.00000 0.74540
34 4S 0.00000 0.00000 0.00000 0.00000 -5.02395
35 5PX 0.06600 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.06600 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03922
38 6PX 1.17936 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 1.17936 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.74611
41 7PX -1.22628 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 -1.22628 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.39732
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.16040
45 8D+1 0.01424 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.01424 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 -0.15100 0.00000
48 8D-2 0.00000 0.00000 -0.15100 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.92275
50 9D+1 -0.11068 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 -0.11068 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.70709 0.00000
53 9D-2 0.00000 0.00000 0.70709 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.04504
55 10F+1 0.02760 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.02760 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 -0.02260 0.00000
58 10F-2 0.00000 0.00000 -0.02260 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 0.25390 0.25390 0.27772 0.27772 0.31176
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00661
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00592
3 3S 0.00000 0.00000 0.00000 0.00000 -1.17224
4 4S 0.00000 0.00000 0.00000 0.00000 0.54560
5 5PX 0.00000 -0.04234 0.00000 0.00000 0.00000
6 5PY -0.04234 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.16700
8 6PX 0.00000 0.36563 0.00000 0.00000 0.00000
9 6PY 0.36563 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.05574
11 7PX 0.00000 -0.15389 0.00000 0.00000 0.00000
12 7PY -0.15389 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.66982
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.21978
15 8D+1 0.00000 -0.15990 0.00000 0.00000 0.00000
16 8D-1 -0.15990 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.18920 0.00000
18 8D-2 0.00000 0.00000 -0.18920 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.22749
20 9D+1 0.00000 0.76898 0.00000 0.00000 0.00000
21 9D-1 0.76898 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 1.02426 0.00000
23 9D-2 0.00000 0.00000 1.02426 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.04101
25 10F+1 0.00000 0.02516 0.00000 0.00000 0.00000
26 10F-1 0.02516 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00588 0.00000
28 10F-2 0.00000 0.00000 0.00588 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00661
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00592
33 3S 0.00000 0.00000 0.00000 0.00000 -1.17224
34 4S 0.00000 0.00000 0.00000 0.00000 0.54560
35 5PX 0.00000 -0.04234 0.00000 0.00000 0.00000
36 5PY -0.04234 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.16700
38 6PX 0.00000 0.36563 0.00000 0.00000 0.00000
39 6PY 0.36563 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05574
41 7PX 0.00000 -0.15389 0.00000 0.00000 0.00000
42 7PY -0.15389 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.66982
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.21978
45 8D+1 0.00000 0.15990 0.00000 0.00000 0.00000
46 8D-1 0.15990 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.18920 0.00000
48 8D-2 0.00000 0.00000 0.18920 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 1.22749
50 9D+1 0.00000 -0.76898 0.00000 0.00000 0.00000
51 9D-1 -0.76898 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 -1.02426 0.00000
53 9D-2 0.00000 0.00000 -1.02426 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.04101
55 10F+1 0.00000 0.02516 0.00000 0.00000 0.00000
56 10F-1 0.02516 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00588 0.00000
58 10F-2 0.00000 0.00000 0.00588 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.35796 0.35796 0.39274 0.47032 0.47032
1 1 Li 1S 0.00000 0.00000 -0.05102 0.00000 0.00000
2 2S 0.00000 0.00000 0.25516 0.00000 0.00000
3 3S 0.00000 0.00000 4.20862 0.00000 0.00000
4 4S 0.00000 0.00000 7.29294 0.00000 0.00000
5 5PX 0.00000 -0.04065 0.00000 0.96794 0.00000
6 5PY -0.04065 0.00000 0.00000 0.00000 0.96794
7 5PZ 0.00000 0.00000 0.33085 0.00000 0.00000
8 6PX 0.00000 -1.90183 0.00000 -0.90832 0.00000
9 6PY -1.90183 0.00000 0.00000 0.00000 -0.90832
10 6PZ 0.00000 0.00000 -6.47890 0.00000 0.00000
11 7PX 0.00000 0.00306 0.00000 0.35403 0.00000
12 7PY 0.00306 0.00000 0.00000 0.00000 0.35403
13 7PZ 0.00000 0.00000 -0.84893 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.03202 0.00000 0.00000
15 8D+1 0.00000 -0.24285 0.00000 -0.00943 0.00000
16 8D-1 -0.24285 0.00000 0.00000 0.00000 -0.00943
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 9D 0 0.00000 0.00000 2.02755 0.00000 0.00000
20 9D+1 0.00000 2.11512 0.00000 0.04463 0.00000
21 9D-1 2.11512 0.00000 0.00000 0.00000 0.04463
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.11528 0.00000 0.00000
25 10F+1 0.00000 -0.09278 0.00000 0.07098 0.00000
26 10F-1 -0.09278 0.00000 0.00000 0.00000 0.07098
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.05102 0.00000 0.00000
32 2S 0.00000 0.00000 -0.25516 0.00000 0.00000
33 3S 0.00000 0.00000 -4.20862 0.00000 0.00000
34 4S 0.00000 0.00000 -7.29294 0.00000 0.00000
35 5PX 0.00000 0.04065 0.00000 0.96794 0.00000
36 5PY 0.04065 0.00000 0.00000 0.00000 0.96794
37 5PZ 0.00000 0.00000 0.33085 0.00000 0.00000
38 6PX 0.00000 1.90183 0.00000 -0.90832 0.00000
39 6PY 1.90183 0.00000 0.00000 0.00000 -0.90832
40 6PZ 0.00000 0.00000 -6.47890 0.00000 0.00000
41 7PX 0.00000 -0.00306 0.00000 0.35403 0.00000
42 7PY -0.00306 0.00000 0.00000 0.00000 0.35403
43 7PZ 0.00000 0.00000 -0.84893 0.00000 0.00000
44 8D 0 0.00000 0.00000 -0.03202 0.00000 0.00000
45 8D+1 0.00000 -0.24285 0.00000 0.00943 0.00000
46 8D-1 -0.24285 0.00000 0.00000 0.00000 0.00943
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -2.02755 0.00000 0.00000
50 9D+1 0.00000 2.11512 0.00000 -0.04463 0.00000
51 9D-1 2.11512 0.00000 0.00000 0.00000 -0.04463
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.11528 0.00000 0.00000
55 10F+1 0.00000 0.09278 0.00000 0.07098 0.00000
56 10F-1 0.09278 0.00000 0.00000 0.00000 0.07098
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (PIU)--V
Eigenvalues -- 0.48179 0.48179 0.51479 0.54088 0.69139
1 1 Li 1S 0.00000 0.00000 0.02738 -0.07732 0.00000
2 2S 0.00000 0.00000 -0.02543 0.12207 0.00000
3 3S 0.00000 0.00000 1.04822 2.28331 0.00000
4 4S 0.00000 0.00000 -0.61537 4.55068 0.00000
5 5PX -0.98693 0.00000 0.00000 0.00000 0.08963
6 5PY 0.00000 -0.98693 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -1.04146 -0.64568 0.00000
8 6PX 1.71523 0.00000 0.00000 0.00000 -0.16298
9 6PY 0.00000 1.71523 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 1.34056 -2.95085 0.00000
11 7PX -0.79380 0.00000 0.00000 0.00000 0.05111
12 7PY 0.00000 -0.79380 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.29930 -0.84954 0.00000
14 8D 0 0.00000 0.00000 0.14312 -0.57017 0.00000
15 8D+1 -0.09375 0.00000 0.00000 0.00000 0.92343
16 8D-1 0.00000 -0.09375 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 9D 0 0.00000 0.00000 -0.88365 1.59866 0.00000
20 9D+1 -0.38994 0.00000 0.00000 0.00000 -0.64241
21 9D-1 0.00000 -0.38994 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.05839 0.21410 0.00000
25 10F+1 0.15737 0.00000 0.00000 0.00000 -0.10007
26 10F-1 0.00000 0.15737 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.02738 0.07732 0.00000
32 2S 0.00000 0.00000 -0.02543 -0.12207 0.00000
33 3S 0.00000 0.00000 1.04822 -2.28331 0.00000
34 4S 0.00000 0.00000 -0.61537 -4.55068 0.00000
35 5PX 0.98693 0.00000 0.00000 0.00000 0.08963
36 5PY 0.00000 0.98693 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 1.04146 -0.64568 0.00000
38 6PX -1.71523 0.00000 0.00000 0.00000 -0.16298
39 6PY 0.00000 -1.71523 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -1.34056 -2.95085 0.00000
41 7PX 0.79380 0.00000 0.00000 0.00000 0.05111
42 7PY 0.00000 0.79380 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.29930 -0.84954 0.00000
44 8D 0 0.00000 0.00000 0.14312 0.57017 0.00000
45 8D+1 -0.09375 0.00000 0.00000 0.00000 -0.92343
46 8D-1 0.00000 -0.09375 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.88365 -1.59866 0.00000
50 9D+1 -0.38994 0.00000 0.00000 0.00000 0.64241
51 9D-1 0.00000 -0.38994 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.05839 0.21410 0.00000
55 10F+1 -0.15737 0.00000 0.00000 0.00000 -0.10007
56 10F-1 0.00000 -0.15737 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(PIU)--V (DLTG)-- (DLTG)-- (PHIU)-- (PHIU)--
Eigenvalues -- 0.69139 0.70765 0.70765 0.73328 0.73328
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 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.08963 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 -0.16298 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 0.05111 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 0.92343 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.62315 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.62315 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.64241 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.42060 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.42060 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.10007 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.46663 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 -0.46663 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.67758
30 10F-3 0.00000 0.00000 0.00000 0.67758 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.08963 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY -0.16298 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.05111 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 -0.92343 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.62315 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.62315 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.64241 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 -0.42060 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 -0.42060 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 -0.10007 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.46663 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.46663 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.67758
60 10F-3 0.00000 0.00000 0.00000 0.67758 0.00000
41 42 43 44 45
(DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)--
Eigenvalues -- 0.74314 0.74314 0.76073 0.77089 0.77089
1 1 Li 1S 0.00000 0.00000 -0.00817 0.00000 0.00000
2 2S 0.00000 0.00000 0.05603 0.00000 0.00000
3 3S 0.00000 0.00000 -0.72794 0.00000 0.00000
4 4S 0.00000 0.00000 0.34416 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.08483 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 -0.23266 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 -0.32122 0.00000 0.00000
14 8D 0 0.00000 0.00000 -1.06344 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 0.79675 0.00000 0.00000 1.06123
18 8D-2 0.79675 0.00000 0.00000 1.06123 0.00000
19 9D 0 0.00000 0.00000 1.16585 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.41007 0.00000 0.00000 -0.83057
23 9D-2 -0.41007 0.00000 0.00000 -0.83057 0.00000
24 10F 0 0.00000 0.00000 -0.18872 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.40807 0.00000 0.00000 0.15711
28 10F-2 0.40807 0.00000 0.00000 0.15711 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 -0.00817 0.00000 0.00000
32 2S 0.00000 0.00000 0.05603 0.00000 0.00000
33 3S 0.00000 0.00000 -0.72794 0.00000 0.00000
34 4S 0.00000 0.00000 0.34416 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.08483 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.23266 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.32122 0.00000 0.00000
44 8D 0 0.00000 0.00000 -1.06344 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.79675 0.00000 0.00000 -1.06123
48 8D-2 0.79675 0.00000 0.00000 -1.06123 0.00000
49 9D 0 0.00000 0.00000 1.16585 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 -0.41007 0.00000 0.00000 0.83057
53 9D-2 -0.41007 0.00000 0.00000 0.83057 0.00000
54 10F 0 0.00000 0.00000 0.18872 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.40807 0.00000 0.00000 0.15711
58 10F-2 -0.40807 0.00000 0.00000 0.15711 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(PHIG)-- (PHIG)-- (PIG)--V (PIG)--V (PIU)--V
Eigenvalues -- 0.80790 0.80790 0.83579 0.83579 0.90131
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 5PX 0.00000 0.00000 0.00000 -0.00448 -0.28383
6 5PY 0.00000 0.00000 -0.00448 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -1.29003 0.04317
9 6PY 0.00000 0.00000 -1.29003 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.03798 0.00641
12 7PY 0.00000 0.00000 -0.03798 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 -0.98616 0.51754
16 8D-1 0.00000 0.00000 -0.98616 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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 1.71662 -0.39710
21 9D-1 0.00000 0.00000 1.71662 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.54188 0.68750
26 10F-1 0.00000 0.00000 -0.54188 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.74087 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.74087 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00448 -0.28383
36 5PY 0.00000 0.00000 0.00448 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 1.29003 0.04317
39 6PY 0.00000 0.00000 1.29003 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.03798 0.00641
42 7PY 0.00000 0.00000 0.03798 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 -0.98616 -0.51754
46 8D-1 0.00000 0.00000 -0.98616 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 1.71662 0.39710
51 9D-1 0.00000 0.00000 1.71662 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.54188 0.68750
56 10F-1 0.00000 0.00000 0.54188 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.74087 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 -0.74087 0.00000 0.00000 0.00000
51 52 53 54 55
(PIU)--V (SGU)--V (SGG)--V (DLTU)-- (DLTU)--
Eigenvalues -- 0.90131 0.90343 0.93303 0.95020 0.95020
1 1 Li 1S 0.00000 -0.00802 0.13539 0.00000 0.00000
2 2S 0.00000 0.05025 0.04694 0.00000 0.00000
3 3S 0.00000 2.16120 1.34328 0.00000 0.00000
4 4S 0.00000 4.18206 -0.78411 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.28383 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.24932 -0.82553 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.04317 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -2.95889 1.10264 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00641 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.72661 -0.08177 0.00000 0.00000
14 8D 0 0.00000 -0.73841 0.19376 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.51754 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.16353 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.16353
19 9D 0 0.00000 1.61441 -0.94651 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.39710 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.21117 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21117
24 10F 0 0.00000 -0.70426 0.84931 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.68750 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.91723 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.91723
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00802 0.13539 0.00000 0.00000
32 2S 0.00000 -0.05025 0.04694 0.00000 0.00000
33 3S 0.00000 -2.16120 1.34328 0.00000 0.00000
34 4S 0.00000 -4.18206 -0.78411 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.28383 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 -0.24932 0.82553 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.04317 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -2.95889 -1.10264 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00641 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.72661 0.08177 0.00000 0.00000
44 8D 0 0.00000 0.73841 0.19376 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 -0.51754 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.16353 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.16353
49 9D 0 0.00000 -1.61441 -0.94651 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.39710 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.21117 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.21117
54 10F 0 0.00000 -0.70426 -0.84931 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.68750 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.91723 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.91723
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
Eigenvalues -- 1.06354 1.13582 1.13582 2.86016 3.13108
1 1 Li 1S -0.02926 0.00000 0.00000 1.13379 1.20291
2 2S 0.19540 0.00000 0.00000 1.48631 1.73335
3 3S 2.29858 0.00000 0.00000 0.15299 3.29559
4 4S -0.58531 0.00000 0.00000 -0.00022 2.42355
5 5PX 0.00000 0.32216 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.32216 0.00000 0.00000
7 5PZ -1.29271 0.00000 0.00000 0.31509 -0.32784
8 6PX 0.00000 1.41781 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.41781 0.00000 0.00000
10 6PZ -1.01873 0.00000 0.00000 -0.39267 -3.13472
11 7PX 0.00000 -0.33180 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.33180 0.00000 0.00000
13 7PZ 0.30415 0.00000 0.00000 0.02752 -0.17126
14 8D 0 1.36032 0.00000 0.00000 -0.12750 0.09737
15 8D+1 0.00000 -0.85268 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.85268 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 9D 0 0.04006 0.00000 0.00000 0.43038 1.03123
20 9D+1 0.00000 -0.92595 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.92595 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.74972 0.00000 0.00000 -0.25477 -0.15797
25 10F+1 0.00000 1.27533 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 1.27533 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.02926 0.00000 0.00000 1.13379 -1.20291
32 2S -0.19540 0.00000 0.00000 1.48631 -1.73335
33 3S -2.29858 0.00000 0.00000 0.15299 -3.29559
34 4S 0.58531 0.00000 0.00000 -0.00022 -2.42355
35 5PX 0.00000 -0.32216 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.32216 0.00000 0.00000
37 5PZ -1.29271 0.00000 0.00000 -0.31509 -0.32784
38 6PX 0.00000 -1.41781 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -1.41781 0.00000 0.00000
40 6PZ -1.01873 0.00000 0.00000 0.39267 -3.13472
41 7PX 0.00000 0.33180 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.33180 0.00000 0.00000
43 7PZ 0.30415 0.00000 0.00000 -0.02752 -0.17126
44 8D 0 -1.36032 0.00000 0.00000 -0.12750 -0.09737
45 8D+1 0.00000 -0.85268 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 -0.85268 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.04006 0.00000 0.00000 0.43038 -1.03123
50 9D+1 0.00000 -0.92595 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.92595 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.74972 0.00000 0.00000 0.25477 -0.15797
55 10F+1 0.00000 -1.27533 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -1.27533 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.58493
2 2S -0.22473 0.09308
3 3S -0.02506 0.03313 0.08301
4 4S -0.02574 0.03362 0.08383 0.08466
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 0.01056 -0.00889 -0.01731 -0.01749 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 0.00264 -0.00572 -0.01648 -0.01665 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 0.00192 -0.00170 -0.00344 -0.00347 0.00000
14 8D 0 -0.00175 0.00105 0.00139 0.00140 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 9D 0 0.00086 -0.00006 0.00088 0.00089 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00026 -0.00018 -0.00027 -0.00028 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00779 -0.00937 -0.02467 -0.02401 0.00000
32 2S -0.00937 0.01272 0.03299 0.03298 0.00000
33 3S -0.02467 0.03299 0.08301 0.08382 0.00000
34 4S -0.02401 0.03298 0.08382 0.08465 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00467 0.00670 0.01731 0.01747 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00262 0.00571 0.01648 0.01665 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00137 0.00149 0.00344 0.00347 0.00000
44 8D 0 0.00068 0.00014 0.00138 0.00140 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00135 -0.00025 0.00088 0.00089 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00128 -0.00040 0.00027 0.00027 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00366
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00342 0.00000 0.00000 0.00329
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 0.00073 0.00000 0.00000 0.00068
14 8D 0 0.00000 -0.00030 0.00000 0.00000 -0.00027
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 9D 0 0.00000 -0.00018 0.00000 0.00000 -0.00019
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00006 0.00000 0.00000 0.00006
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00467 0.00000 0.00000 0.00262
32 2S 0.00000 -0.00670 0.00000 0.00000 -0.00571
33 3S 0.00000 -0.01731 0.00000 0.00000 -0.01648
34 4S 0.00000 -0.01747 0.00000 0.00000 -0.01665
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 -0.00360 0.00000 0.00000 -0.00342
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -0.00342 0.00000 0.00000 -0.00329
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.00072 0.00000 0.00000 -0.00068
44 8D 0 0.00000 -0.00028 0.00000 0.00000 -0.00027
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00017 0.00000 0.00000 -0.00019
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 Li 1S 0.58493
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33 3S -0.02506 0.03313 0.08301
34 4S -0.02574 0.03362 0.08383 0.08466
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 8D-1 0.00000
47 8D+2 0.00000 0.00000
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Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.58493
2 2S -0.22473 0.09308
3 3S -0.02506 0.03313 0.08301
4 4S -0.02574 0.03362 0.08383 0.08466
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 0.01056 -0.00889 -0.01731 -0.01749 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 0.00264 -0.00572 -0.01648 -0.01665 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00192 -0.00170 -0.00344 -0.00347 0.00000
14 8D 0 -0.00175 0.00105 0.00139 0.00140 0.00000
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19 9D 0 0.00086 -0.00006 0.00088 0.00089 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00779 -0.00937 -0.02467 -0.02401 0.00000
32 2S -0.00937 0.01272 0.03299 0.03298 0.00000
33 3S -0.02467 0.03299 0.08301 0.08382 0.00000
34 4S -0.02401 0.03298 0.08382 0.08465 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00467 0.00670 0.01731 0.01747 0.00000
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39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00262 0.00571 0.01648 0.01665 0.00000
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42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00137 0.00149 0.00344 0.00347 0.00000
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54 10F 0 0.00128 -0.00040 0.00027 0.00027 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00366
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00342 0.00000 0.00000 0.00329
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 0.00073 0.00000 0.00000 0.00068
14 8D 0 0.00000 -0.00030 0.00000 0.00000 -0.00027
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 9D 0 0.00000 -0.00018 0.00000 0.00000 -0.00019
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00006 0.00000 0.00000 0.00006
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00467 0.00000 0.00000 0.00262
32 2S 0.00000 -0.00670 0.00000 0.00000 -0.00571
33 3S 0.00000 -0.01731 0.00000 0.00000 -0.01648
34 4S 0.00000 -0.01747 0.00000 0.00000 -0.01665
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 -0.00360 0.00000 0.00000 -0.00342
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -0.00342 0.00000 0.00000 -0.00329
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34 4S 0.00000 0.00000 0.00000 0.00089 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 -0.00128 0.00000
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34 4S 0.00000 0.00000 0.00000 -0.00027 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 Li 1S 0.58493
32 2S -0.22473 0.09308
33 3S -0.02506 0.03313 0.08301
34 4S -0.02574 0.03362 0.08383 0.08466
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.01056 0.00889 0.01731 0.01749 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00264 0.00572 0.01648 0.01665 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00192 0.00170 0.00344 0.00347 0.00000
44 8D 0 -0.00175 0.00105 0.00139 0.00140 0.00000
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46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00086 -0.00006 0.00088 0.00089 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00026 0.00018 0.00027 0.00028 0.00000
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38 6PX 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 7PX 0.00000
42 7PY 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00014
44 8D 0 0.00000 0.00000 0.00006 0.00003
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00001 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00000
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00002
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00000
52 9D+2 0.00000 0.00000
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54 10F 0 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 1.16986
2 2S 0.35620 0.18617
3 3S -0.01118 -0.03272 0.16601
4 4S -0.00576 -0.01793 0.14121 0.16931
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
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 -0.00165 -0.00257 0.00000
32 2S 0.00000 0.00002 -0.00566 -0.00862 0.00000
33 3S -0.00165 -0.00566 0.06151 0.08198 0.00000
34 4S -0.00257 -0.00862 0.08198 0.11642 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00020 -0.00089 0.00917 0.00594 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00054 -0.00273 0.01939 0.01523 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00021 -0.00054 0.00387 0.00425 0.00000
44 8D 0 0.00006 -0.00003 0.00054 0.00016 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00037 0.00015 0.00072 0.00028 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00021 0.00015 0.00006 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00732
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00438 0.00000 0.00000 0.00658
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 0.00040 0.00000 0.00000 0.00100
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 -0.00020 0.00000 0.00000 -0.00054
32 2S 0.00000 -0.00089 0.00000 0.00000 -0.00273
33 3S 0.00000 0.00917 0.00000 0.00000 0.01939
34 4S 0.00000 0.00594 0.00000 0.00000 0.01523
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00225 0.00000 0.00000 0.00177
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00177 0.00000 0.00000 0.00150
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.00001 0.00000 0.00000 -0.00014
44 8D 0 0.00000 0.00017 0.00000 0.00000 0.00002
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00007 0.00000 0.00000 -0.00003
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00002 0.00000 0.00000 -0.00001
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 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 0.00029
14 8D 0 0.00000 0.00000 0.00000 0.00006
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 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 -0.00021 0.00006 0.00000
32 2S 0.00000 0.00000 -0.00054 -0.00003 0.00000
33 3S 0.00000 0.00000 0.00387 0.00054 0.00000
34 4S 0.00000 0.00000 0.00425 0.00016 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.00001 0.00017 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -0.00014 0.00002 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.00010 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 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 9D 0 0.00000 0.00000 0.00000 0.00003
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00037 0.00000
32 2S 0.00000 0.00000 0.00000 0.00015 0.00000
33 3S 0.00000 0.00000 0.00000 0.00072 0.00000
34 4S 0.00000 0.00000 0.00000 0.00028 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00001
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00021 0.00000
32 2S 0.00000 0.00000 0.00000 0.00015 0.00000
33 3S 0.00000 0.00000 0.00000 0.00006 0.00000
34 4S 0.00000 0.00000 0.00000 0.00001 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 Li 1S 1.16986
32 2S 0.35620 0.18617
33 3S -0.01118 -0.03272 0.16601
34 4S -0.00576 -0.01793 0.14121 0.16931
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.00000
37 5PZ 0.00000 0.00732
38 6PX 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00438 0.00000 0.00000 0.00658
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00040 0.00000 0.00000 0.00100
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.00000
42 7PY 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00029
44 8D 0 0.00000 0.00000 0.00000 0.00006
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00000
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00003
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00000
52 9D+2 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00001
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00000
57 10F+2 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.50459 0.75229 0.75229 0.00000
2 2S 0.47358 0.23679 0.23679 0.00000
3 3S 0.43325 0.21662 0.21662 0.00000
4 4S 0.49990 0.24995 0.24995 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.03039 0.01520 0.01520 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.04644 0.02322 0.02322 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00880 0.00440 0.00440 0.00000
14 8D 0 0.00099 0.00050 0.00050 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 9D 0 0.00161 0.00080 0.00080 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00045 0.00022 0.00022 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 Li 1S 1.50459 0.75229 0.75229 0.00000
32 2S 0.47358 0.23679 0.23679 0.00000
33 3S 0.43325 0.21662 0.21662 0.00000
34 4S 0.49990 0.24995 0.24995 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.03039 0.01520 0.01520 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.04644 0.02322 0.02322 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00880 0.00440 0.00440 0.00000
44 8D 0 0.00099 0.00050 0.00050 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00161 0.00080 0.00080 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00045 0.00022 0.00022 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.576903 0.423097
2 Li 0.423097 2.576903
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>= 66.1246
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= -16.6694 YY= -16.6694 ZZ= -2.2468
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.8075 YY= -4.8075 ZZ= 9.6151
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= -86.1596 YYYY= -86.1596 ZZZZ= -112.0673 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -28.7199 XXZZ= -38.7408 YYZZ= -38.7408
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.750130491837D+00 E-N=-3.794614962811D+01 KE= 1.488009548978D+01
Symmetry AG KE= 7.654890694289D+00
Symmetry B1G KE=-6.811849401504D-54
Symmetry B2G KE= 7.796303674102D-33
Symmetry B3G KE= 7.796303674102D-33
Symmetry AU KE=-1.562418844002D-53
Symmetry B1U KE= 7.225204795492D+00
Symmetry B2U KE= 1.754277565050D-34
Symmetry B3U KE= 1.754277565050D-34
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -2.454111 3.609742
2 (SGU)--O -2.453832 3.612602
3 (SGG)--O -0.180745 0.217703
4 (SGU)--V 0.005981 0.088954
5 (PIU)--V 0.027377 0.059259
6 (PIU)--V 0.027377 0.059259
7 (SGG)--V 0.038235 0.078021
8 (PIG)--V 0.055774 0.066815
9 (PIG)--V 0.055774 0.066815
10 (SGU)--V 0.065668 0.139084
11 (SGG)--V 0.110218 0.190434
12 (PIU)--V 0.116971 0.179302
13 (PIU)--V 0.116971 0.179302
14 (SGG)--V 0.150329 0.293450
15 (SGU)--V 0.157270 0.198343
16 (PIG)--V 0.163210 0.232723
17 (PIG)--V 0.163210 0.232723
18 (DLTG)--V 0.217607 0.236338
19 (DLTG)--V 0.217607 0.236338
20 (SGU)--V 0.244379 0.395915
21 (PIU)--V 0.253902 0.288206
22 (PIU)--V 0.253902 0.288206
23 (DLTU)--V 0.277719 0.298634
24 (DLTU)--V 0.277719 0.298634
25 (SGG)--V 0.311757 0.391924
26 (PIG)--V 0.357958 0.384300
27 (PIG)--V 0.357958 0.384300
28 (SGU)--V 0.392743 0.602265
29 (PIU)--V 0.470323 0.758716
30 (PIU)--V 0.470323 0.758716
31 (PIG)--V 0.481787 0.779247
32 (PIG)--V 0.481787 0.779247
33 (SGG)--V 0.514794 0.762062
34 (SGU)--V 0.540879 0.836801
35 (PIU)--V 0.691386 0.803547
36 (PIU)--V 0.691386 0.803547
37 (DLTG)--V 0.707651 0.776171
38 (DLTG)--V 0.707651 0.776171
39 (PHIU)--V 0.733278 0.786876
40 (PHIU)--V 0.733278 0.786876
41 (DLTG)--V 0.743142 0.843706
42 (DLTG)--V 0.743142 0.843706
43 (SGG)--V 0.760729 0.895631
44 (DLTU)--V 0.770895 0.887305
45 (DLTU)--V 0.770895 0.887305
46 (PHIG)--V 0.807896 0.866297
47 (PHIG)--V 0.807896 0.866297
48 (PIG)--V 0.835788 0.955408
49 (PIG)--V 0.835788 0.955408
50 (PIU)--V 0.901310 0.996587
51 (PIU)--V 0.901310 0.996587
52 (SGU)--V 0.903432 1.010103
53 (SGG)--V 0.933033 1.195574
54 (DLTU)--V 0.950199 1.017377
55 (DLTU)--V 0.950199 1.017377
56 (SGU)--V 1.063539 1.436724
57 (PIG)--V 1.135822 1.251416
58 (PIG)--V 1.135822 1.251416
59 (SGG)--V 2.860157 7.292796
60 (SGU)--V 3.131082 7.788339
Total kinetic energy from orbitals= 1.488009548978D+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 Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\#
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers
ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1
4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD=
-14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@
FOR THE NATURE OF THE CHEMICAL BOND
IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.
-- BRYCE CRAWFORD, JR., 1953
Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019.
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