2705 lines
168 KiB
Plaintext
2705 lines
168 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=LiH.inp
|
|
Output=LiH.out
|
|
AtFile(1): Li.gbs
|
|
AtFile(1): H.gbs
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-35934.inp" -scrdir="/mnt/beegfs/tmpdir/44040/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35935.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
9-Apr-2019
|
|
******************************************
|
|
---------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
|
|
---------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Tue Apr 9 11:56:57 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
Li
|
|
H 1 R
|
|
Variables:
|
|
R 1.61453
|
|
|
|
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 1
|
|
AtmWgt= 7.0160045 1.0078250
|
|
NucSpn= 3 1
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= -4.0100000 0.0000000
|
|
NMagM= 3.2564240 2.7928460
|
|
AtZNuc= 3.0000000 1.0000000
|
|
Leave Link 101 at Tue Apr 9 11:56:57 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 1 0 0.000000 0.000000 1.614530
|
|
---------------------------------------------------------------------
|
|
Stoichiometry HLi
|
|
Framework group C*V[C*(HLi)]
|
|
Deg. of freedom 1
|
|
Full point group C*V NOp 4
|
|
Largest Abelian subgroup C2V NOp 4
|
|
Largest concise Abelian subgroup C1 NOp 1
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 3 0 0.000000 0.000000 0.403632
|
|
2 1 0 0.000000 0.000000 -1.210897
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
|
|
Leave Link 202 at Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
General basis read from cards: (5D, 7F)
|
|
Centers: 1
|
|
S 9 1.00
|
|
Exponent= 5.9880000000D+03 Coefficients= 1.3300000000D-04
|
|
Exponent= 8.9890000000D+02 Coefficients= 1.0250000000D-03
|
|
Exponent= 2.0590000000D+02 Coefficients= 5.2720000000D-03
|
|
Exponent= 5.9240000000D+01 Coefficients= 2.0929000000D-02
|
|
Exponent= 1.9870000000D+01 Coefficients= 6.6340000000D-02
|
|
Exponent= 7.4060000000D+00 Coefficients= 1.6577500000D-01
|
|
Exponent= 2.9300000000D+00 Coefficients= 3.1503800000D-01
|
|
Exponent= 1.1890000000D+00 Coefficients= 3.9352300000D-01
|
|
Exponent= 4.7980000000D-01 Coefficients= 1.9087000000D-01
|
|
S 9 1.00
|
|
Exponent= 5.9880000000D+03 Coefficients= -2.1000000000D-05
|
|
Exponent= 8.9890000000D+02 Coefficients= -1.6100000000D-04
|
|
Exponent= 2.0590000000D+02 Coefficients= -8.2000000000D-04
|
|
Exponent= 5.9240000000D+01 Coefficients= -3.3260000000D-03
|
|
Exponent= 1.9870000000D+01 Coefficients= -1.0519000000D-02
|
|
Exponent= 7.4060000000D+00 Coefficients= -2.8097000000D-02
|
|
Exponent= 2.9300000000D+00 Coefficients= -5.5936000000D-02
|
|
Exponent= 1.1890000000D+00 Coefficients= -9.9237000000D-02
|
|
Exponent= 4.7980000000D-01 Coefficients= -1.1218900000D-01
|
|
S 1 1.00
|
|
Exponent= 7.5090000000D-02 Coefficients= 1.0000000000D+00
|
|
S 1 1.00
|
|
Exponent= 2.8320000000D-02 Coefficients= 1.0000000000D+00
|
|
S 1 1.00
|
|
Exponent= 1.9740000000D+00 Coefficients= 1.0000000000D+00
|
|
S 1 1.00
|
|
Exponent= 6.8300000000D-01 Coefficients= 1.0000000000D+00
|
|
P 3 1.00
|
|
Exponent= 3.2660000000D+00 Coefficients= 8.6300000000D-03
|
|
Exponent= 6.5110000000D-01 Coefficients= 4.7538000000D-02
|
|
Exponent= 1.6960000000D-01 Coefficients= 2.0977200000D-01
|
|
P 1 1.00
|
|
Exponent= 5.5780000000D-02 Coefficients= 1.0000000000D+00
|
|
P 1 1.00
|
|
Exponent= 2.0500000000D-02 Coefficients= 1.0000000000D+00
|
|
P 1 1.00
|
|
Exponent= 7.3200000000D+00 Coefficients= 1.0000000000D+00
|
|
P 1 1.00
|
|
Exponent= 1.8750000000D+00 Coefficients= 1.0000000000D+00
|
|
D 1 1.00
|
|
Exponent= 1.8740000000D-01 Coefficients= 1.0000000000D+00
|
|
D 1 1.00
|
|
Exponent= 8.0100000000D-02 Coefficients= 1.0000000000D+00
|
|
D 1 1.00
|
|
Exponent= 4.9120000000D+00 Coefficients= 1.0000000000D+00
|
|
F 1 1.00
|
|
Exponent= 1.8290000000D-01 Coefficients= 1.0000000000D+00
|
|
****
|
|
Centers: 2
|
|
S 3 1.00
|
|
Exponent= 3.3870000000D+01 Coefficients= 6.0680000000D-03
|
|
Exponent= 5.0950000000D+00 Coefficients= 4.5308000000D-02
|
|
Exponent= 1.1590000000D+00 Coefficients= 2.0282200000D-01
|
|
S 1 1.00
|
|
Exponent= 3.2580000000D-01 Coefficients= 1.0000000000D+00
|
|
S 1 1.00
|
|
Exponent= 1.0270000000D-01 Coefficients= 1.0000000000D+00
|
|
P 1 1.00
|
|
Exponent= 1.4070000000D+00 Coefficients= 1.0000000000D+00
|
|
P 1 1.00
|
|
Exponent= 3.8800000000D-01 Coefficients= 1.0000000000D+00
|
|
D 1 1.00
|
|
Exponent= 1.0570000000D+00 Coefficients= 1.0000000000D+00
|
|
****
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 3 primitive shells out of 41 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051
|
|
0.5988000000D+04 0.1746665620D-03
|
|
0.8989000000D+03 0.1348687098D-02
|
|
0.2059000000D+03 0.6961571010D-02
|
|
0.5924000000D+02 0.2742024687D-01
|
|
0.1987000000D+02 0.8698793269D-01
|
|
0.7406000000D+01 0.2118377189D+00
|
|
0.2930000000D+01 0.3948138846D+00
|
|
0.1189000000D+01 0.4034615581D+00
|
|
Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051
|
|
0.2059000000D+03 0.6657355503D-04
|
|
0.5924000000D+02 -0.3177819442D-03
|
|
0.1987000000D+02 -0.8127802512D-03
|
|
0.7406000000D+01 -0.1693763873D-01
|
|
0.2930000000D+01 -0.5309571794D-01
|
|
0.1189000000D+01 -0.3079847608D+00
|
|
0.4798000000D+00 -0.6765232842D+00
|
|
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051
|
|
0.7509000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051
|
|
0.2832000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.762754751051
|
|
0.1974000000D+01 0.1000000000D+01
|
|
Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.762754751051
|
|
0.6830000000D+00 0.1000000000D+01
|
|
Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.762754751051
|
|
0.3266000000D+01 0.3554468856D-01
|
|
0.6511000000D+00 0.1957964548D+00
|
|
0.1696000000D+00 0.8639954123D+00
|
|
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.762754751051
|
|
0.5578000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.762754751051
|
|
0.2050000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.762754751051
|
|
0.7320000000D+01 0.1000000000D+01
|
|
Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.762754751051
|
|
0.1875000000D+01 0.1000000000D+01
|
|
Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.762754751051
|
|
0.1874000000D+00 0.1000000000D+01
|
|
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.762754751051
|
|
0.8010000000D-01 0.1000000000D+01
|
|
Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.762754751051
|
|
0.4912000000D+01 0.1000000000D+01
|
|
Atom Li1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.762754751051
|
|
0.1829000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 16 S 3 bf 44 - 44 0.000000000000 0.000000000000 -2.288264253153
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H2 Shell 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.288264253153
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.288264253153
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.288264253153
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.288264253153
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.288264253153
|
|
0.1057000000D+01 0.1000000000D+01
|
|
There are 31 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 5 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 14 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 26 symmetry adapted basis functions of A1 symmetry.
|
|
There are 5 symmetry adapted basis functions of A2 symmetry.
|
|
There are 13 symmetry adapted basis functions of B1 symmetry.
|
|
There are 13 symmetry adapted basis functions of B2 symmetry.
|
|
57 basis functions, 85 primitive gaussians, 64 cartesian basis functions
|
|
2 alpha electrons 2 beta electrons
|
|
nuclear repulsion energy 0.9832780444 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= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 57 RedAO= T EigKep= 2.24D-03 NBF= 26 5 13 13
|
|
NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 26 5 13 13
|
|
Leave Link 302 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Tue Apr 9 11:56:58 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= -8.04349847185144
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SG) (SG)
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI)
|
|
(SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
|
|
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
|
The electronic state of the initial guess is 1-SG.
|
|
Leave Link 401 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3365589.
|
|
IVT= 31763 IEndB= 31763 NGot= 33554432 MDV= 32801193
|
|
LenX= 32801193 LenY= 32796656
|
|
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= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -7.95849869044133
|
|
DIIS: error= 2.08D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -7.95849869044133 IErMin= 1 ErrMin= 2.08D-02
|
|
ErrMax= 2.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 1.85D-02
|
|
IDIUse=3 WtCom= 7.92D-01 WtEn= 2.08D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.265 Goal= None Shift= 0.000
|
|
GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=2.63D-03 MaxDP=6.15D-02 OVMax= 1.23D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -7.97143068412023 Delta-E= -0.012931993679 Rises=F Damp=T
|
|
DIIS: error= 1.26D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -7.97143068412023 IErMin= 2 ErrMin= 1.26D-02
|
|
ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-03 BMatP= 1.85D-02
|
|
IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01
|
|
Coeff-Com: -0.114D+01 0.214D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.997D+00 0.200D+01
|
|
Gap= 0.292 Goal= None Shift= 0.000
|
|
RMSDP=1.78D-03 MaxDP=3.70D-02 DE=-1.29D-02 OVMax= 2.42D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -7.98672961859568 Delta-E= -0.015298934475 Rises=F Damp=F
|
|
DIIS: error= 1.34D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -7.98672961859568 IErMin= 3 ErrMin= 1.34D-03
|
|
ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-05 BMatP= 5.40D-03
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
|
|
Coeff-Com: 0.377D+00-0.711D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.372D+00-0.701D+00 0.133D+01
|
|
Gap= 0.299 Goal= None Shift= 0.000
|
|
RMSDP=1.93D-04 MaxDP=3.40D-03 DE=-1.53D-02 OVMax= 1.09D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -7.98682156692803 Delta-E= -0.000091948332 Rises=F Damp=F
|
|
DIIS: error= 2.79D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -7.98682156692803 IErMin= 4 ErrMin= 2.79D-04
|
|
ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.63D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03
|
|
Coeff-Com: -0.147D+00 0.283D+00-0.766D+00 0.163D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.146D+00 0.282D+00-0.763D+00 0.163D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=6.81D-05 MaxDP=1.51D-03 DE=-9.19D-05 OVMax= 4.95D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -7.98683252329811 Delta-E= -0.000010956370 Rises=F Damp=F
|
|
DIIS: error= 4.28D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -7.98683252329811 IErMin= 5 ErrMin= 4.28D-05
|
|
ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 1.22D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.301D-01-0.588D-01 0.203D+00-0.528D+00 0.135D+01
|
|
Coeff: 0.301D-01-0.588D-01 0.203D+00-0.528D+00 0.135D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-05 MaxDP=2.30D-04 DE=-1.10D-05 OVMax= 6.90D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -7.98683278489231 Delta-E= -0.000000261594 Rises=F Damp=F
|
|
DIIS: error= 6.66D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -7.98683278489231 IErMin= 6 ErrMin= 6.66D-06
|
|
ErrMax= 6.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 3.13D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.364D-02 0.721D-02-0.306D-01 0.670D-01-0.309D+00 0.127D+01
|
|
Coeff: -0.364D-02 0.721D-02-0.306D-01 0.670D-01-0.309D+00 0.127D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=2.87D-06 MaxDP=5.60D-05 DE=-2.62D-07 OVMax= 1.83D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -7.98683279629660 Delta-E= -0.000000011404 Rises=F Damp=F
|
|
DIIS: error= 4.96D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -7.98683279629660 IErMin= 7 ErrMin= 4.96D-07
|
|
ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 1.10D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00
|
|
Coeff-Com: 0.115D+01
|
|
Coeff: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00
|
|
Coeff: 0.115D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=3.62D-07 MaxDP=1.09D-05 DE=-1.14D-08 OVMax= 9.79D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.98683279636078 Delta-E= -0.000000000064 Rises=F Damp=F
|
|
DIIS: error= 7.31D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.98683279636078 IErMin= 8 ErrMin= 7.31D-08
|
|
ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 1.06D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.339D-05 0.843D-05-0.200D-03-0.280D-03-0.249D-02 0.366D-01
|
|
Coeff-Com: -0.308D+00 0.127D+01
|
|
Coeff: -0.339D-05 0.843D-05-0.200D-03-0.280D-03-0.249D-02 0.366D-01
|
|
Coeff: -0.308D+00 0.127D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=3.44D-08 MaxDP=5.11D-07 DE=-6.42D-11 OVMax= 1.19D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -7.98683279636160 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 5.77D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -7.98683279636160 IErMin= 9 ErrMin= 5.77D-09
|
|
ErrMax= 5.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 1.32D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.242D-06 0.316D-06 0.305D-04 0.756D-04 0.408D-03-0.682D-02
|
|
Coeff-Com: 0.641D-01-0.328D+00 0.127D+01
|
|
Coeff: -0.242D-06 0.316D-06 0.305D-04 0.756D-04 0.408D-03-0.682D-02
|
|
Coeff: 0.641D-01-0.328D+00 0.127D+01
|
|
Gap= 0.300 Goal= None Shift= 0.000
|
|
RMSDP=4.58D-09 MaxDP=9.58D-08 DE=-8.15D-13 OVMax= 1.31D-07
|
|
|
|
SCF Done: E(ROHF) = -7.98683279636 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.46D-08 -V/T= 2.0006
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.982107287691D+00 PE=-2.042665908790D+01 EE= 3.474440959405D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:56:59 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 57
|
|
NBasis= 57 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 57 NOA= 2 NOB= 2 NVA= 55 NVB= 55
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12564651D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.12564651D+02
|
|
|
|
Singles contribution to E2= -0.4680231467D-16
|
|
Leave Link 801 at Tue Apr 9 11:56:59 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 2 LenV= 33268281
|
|
LASXX= 47957 LTotXX= 47957 LenRXX= 47957
|
|
LTotAB= 51894 MaxLAS= 237120 LenRXY= 237120
|
|
NonZer= 251484 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1005973
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 2 LenV= 33268281
|
|
LASXX= 47957 LTotXX= 47957 LenRXX= 237120
|
|
LTotAB= 47841 MaxLAS= 237120 LenRXY= 47841
|
|
NonZer= 251484 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1005857
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5549726780D-04 E2= -0.3228596048D-03
|
|
alpha-beta T2 = 0.1742603766D-01 E2= -0.6418392771D-01
|
|
beta-beta T2 = 0.5549726780D-04 E2= -0.3228596048D-03
|
|
ANorm= 0.1008730406D+01
|
|
E2 = -0.6482964692D-01 EUMP2 = -0.80516624432807D+01
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79868327964D+01 E(PMP2)= -0.80516624433D+01
|
|
Leave Link 804 at Tue Apr 9 11:57:00 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3313708.
|
|
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= 1653 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= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
MP4(R+Q)= 0.10204860D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.4293948D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0642890316
|
|
E3= -0.96596985D-02 EROMP3= -0.80613221418D+01
|
|
E4(SDQ)= -0.21631437D-02 ROMP4(SDQ)= -0.80634852855D+01
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.64284486E-01 E(Corr)= -8.0511172819
|
|
NORM(A)= 0.10084185D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.8590868D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0652243288
|
|
DE(Corr)= -0.73828881E-01 E(CORR)= -8.0606616772 Delta=-9.54D-03
|
|
NORM(A)= 0.10088217D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.5343318D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0681946543
|
|
DE(Corr)= -0.74068324E-01 E(CORR)= -8.0609011208 Delta=-2.39D-04
|
|
NORM(A)= 0.10103797D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 3.4585808D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0854757010
|
|
DE(Corr)= -0.74884797E-01 E(CORR)= -8.0617175931 Delta=-8.16D-04
|
|
NORM(A)= 0.10234678D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 3.0121567D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0771239368
|
|
DE(Corr)= -0.79599655E-01 E(CORR)= -8.0664324516 Delta=-4.71D-03
|
|
NORM(A)= 0.10164658D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.7084918D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0774439691
|
|
DE(Corr)= -0.77354976E-01 E(CORR)= -8.0641877725 Delta= 2.24D-03
|
|
NORM(A)= 0.10168297D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 2.9584015D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0774665067
|
|
DE(Corr)= -0.77451951E-01 E(CORR)= -8.0642847474 Delta=-9.70D-05
|
|
NORM(A)= 0.10168765D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.1920008D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0774552806
|
|
DE(Corr)= -0.77460597E-01 E(CORR)= -8.0642933931 Delta=-8.65D-06
|
|
NORM(A)= 0.10168614D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.0999893D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0774569280
|
|
DE(Corr)= -0.77456322E-01 E(CORR)= -8.0642891186 Delta= 4.27D-06
|
|
NORM(A)= 0.10168637D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.0366922D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0774568773
|
|
DE(Corr)= -0.77456974E-01 E(CORR)= -8.0642897703 Delta=-6.52D-07
|
|
NORM(A)= 0.10168635D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 3.3711644D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0774569196
|
|
DE(Corr)= -0.77456898E-01 E(CORR)= -8.0642896947 Delta= 7.56D-08
|
|
NORM(A)= 0.10168635D+01
|
|
CI/CC converged in 11 iterations to DelEn= 7.56D-08 Conv= 1.00D-07 ErrA1= 3.37D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.40D-02
|
|
Time for triples= 2.11 seconds.
|
|
T4(CCSD)= -0.11245185D-03
|
|
T5(CCSD)= 0.16140678D-05
|
|
CCSD(T)= -0.80644005325D+01
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 3.6
|
|
(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 (SG) (SG)
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA)
|
|
(DLTA) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
|
|
(PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI)
|
|
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI)
|
|
(PI) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -2.44743 -0.30041
|
|
Alpha virt. eigenvalues -- -0.00036 0.03484 0.03484 0.07519 0.12819
|
|
Alpha virt. eigenvalues -- 0.12819 0.12855 0.19609 0.22837 0.22837
|
|
Alpha virt. eigenvalues -- 0.23353 0.23353 0.31172 0.45331 0.45331
|
|
Alpha virt. eigenvalues -- 0.46349 0.56837 0.71991 0.71991 0.72081
|
|
Alpha virt. eigenvalues -- 0.72081 0.75333 0.75333 0.75416 0.75416
|
|
Alpha virt. eigenvalues -- 0.77728 0.77728 0.80284 0.93899 1.07281
|
|
Alpha virt. eigenvalues -- 1.31858 1.31858 1.60457 3.03561 3.42762
|
|
Alpha virt. eigenvalues -- 3.42762 3.60563 3.68796 3.68796 3.76145
|
|
Alpha virt. eigenvalues -- 3.79147 3.79147 4.17538 4.37686 4.37686
|
|
Alpha virt. eigenvalues -- 4.67235 14.88309 14.88309 14.88839 14.88839
|
|
Alpha virt. eigenvalues -- 14.90465 15.87941 18.26579 18.26579 18.59040
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O V V V
|
|
Eigenvalues -- -2.44743 -0.30041 -0.00036 0.03484 0.03484
|
|
1 1 Li 1S 0.75939 -0.08618 -0.05071 0.00000 0.00000
|
|
2 2S -0.28499 0.03335 -0.05050 0.00000 0.00000
|
|
3 3S -0.00425 0.25255 -0.09486 0.00000 0.00000
|
|
4 4S -0.00082 0.09637 0.90357 0.00000 0.00000
|
|
5 5S -0.00121 -0.01045 -0.01329 0.00000 0.00000
|
|
6 6S -0.00060 -0.05047 -0.07917 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.09958 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.09958
|
|
9 7PZ 0.01382 -0.14533 0.09781 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.12014 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.12014
|
|
12 8PZ 0.00061 -0.09121 0.07938 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 1.05386 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 1.05386
|
|
15 9PZ 0.00068 -0.01866 0.49565 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00038 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
18 10PZ -0.00011 -0.00036 0.00040 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.00335 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00335
|
|
21 11PZ 0.00406 -0.00169 -0.00081 0.00000 0.00000
|
|
22 12D 0 -0.00542 0.02493 -0.02137 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.01835 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01835
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00140 0.01823 0.09854 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.10333 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.10333
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00012 0.00032 0.00003 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00332 -0.00908 -0.00139 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00056 0.16808 -0.03029 0.00000 0.00000
|
|
45 2S 0.01127 0.28927 -0.02867 0.00000 0.00000
|
|
46 3S 0.00708 0.29987 -0.19513 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 -0.00042 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 -0.00042
|
|
49 4PZ -0.00006 0.00291 -0.00122 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.01200 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.01200
|
|
52 5PZ 0.00489 0.01156 0.00875 0.00000 0.00000
|
|
53 6D 0 0.00013 0.00229 -0.00007 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.07519 0.12819 0.12819 0.12855 0.19609
|
|
1 1 Li 1S 0.02754 0.00000 0.00000 0.04849 -0.04555
|
|
2 2S 0.05255 0.00000 0.00000 -1.02140 0.44060
|
|
3 3S 0.18417 0.00000 0.00000 -1.35626 1.13549
|
|
4 4S -0.39266 0.00000 0.00000 1.78564 -0.57758
|
|
5 5S 0.01116 0.00000 0.00000 -0.11467 0.05187
|
|
6 6S 0.05681 0.00000 0.00000 -0.63861 0.22167
|
|
7 7PX 0.00000 0.00000 0.05364 0.00000 0.00000
|
|
8 7PY 0.00000 0.05364 0.00000 0.00000 0.00000
|
|
9 7PZ -0.04772 0.00000 0.00000 -0.08590 -0.02495
|
|
10 8PX 0.00000 0.00000 1.40835 0.00000 0.00000
|
|
11 8PY 0.00000 1.40835 0.00000 0.00000 0.00000
|
|
12 8PZ -1.08370 0.00000 0.00000 -1.14690 -0.67488
|
|
13 9PX 0.00000 0.00000 -1.06241 0.00000 0.00000
|
|
14 9PY 0.00000 -1.06241 0.00000 0.00000 0.00000
|
|
15 9PZ 1.35558 0.00000 0.00000 0.30086 0.39206
|
|
16 10PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
17 10PY 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00009 0.00000 0.00000 -0.00019 -0.00022
|
|
19 11PX 0.00000 0.00000 0.01649 0.00000 0.00000
|
|
20 11PY 0.00000 0.01649 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00585 0.00000 0.00000 -0.00055 0.00272
|
|
22 12D 0 -0.00978 0.00000 0.00000 -0.04024 0.28727
|
|
23 12D+1 0.00000 0.00000 -0.00468 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00468 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.23934 0.00000 0.00000 0.10183 -0.91729
|
|
28 13D+1 0.00000 0.00000 0.18001 0.00000 0.00000
|
|
29 13D-1 0.00000 0.18001 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00008 0.00000 0.00000 -0.00018 -0.00057
|
|
33 14D+1 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.04483 0.00000 0.00000 -0.00827 -0.09224
|
|
38 15F+1 0.00000 0.00000 0.01144 0.00000 0.00000
|
|
39 15F-1 0.00000 0.01144 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.05154 0.00000 0.00000 -0.03768 -0.03438
|
|
45 2S 0.01046 0.00000 0.00000 0.11433 -0.22706
|
|
46 3S -0.20983 0.00000 0.00000 -1.00715 -0.20542
|
|
47 4PX 0.00000 0.00000 0.00340 0.00000 0.00000
|
|
48 4PY 0.00000 0.00340 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00158 0.00000 0.00000 -0.00042 0.01605
|
|
50 5PX 0.00000 0.00000 -0.00095 0.00000 0.00000
|
|
51 5PY 0.00000 -0.00095 0.00000 0.00000 0.00000
|
|
52 5PZ -0.00438 0.00000 0.00000 -0.00304 -0.12227
|
|
53 6D 0 0.00320 0.00000 0.00000 -0.00226 -0.00615
|
|
54 6D+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
55 6D-1 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.22837 0.22837 0.23353 0.23353 0.31172
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.01625
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.13848
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -3.26408
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.47940
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.14542
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.69702
|
|
7 7PX 0.00000 0.00000 0.00000 -0.08883 0.00000
|
|
8 7PY 0.00000 0.00000 -0.08883 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.21504
|
|
10 8PX 0.00000 0.00000 0.00000 -0.17033 0.00000
|
|
11 8PY 0.00000 0.00000 -0.17033 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 4.04251
|
|
13 9PX 0.00000 0.00000 0.00000 0.06692 0.00000
|
|
14 9PY 0.00000 0.00000 0.06692 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.81610
|
|
16 10PX 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
17 10PY 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00044
|
|
19 11PX 0.00000 0.00000 0.00000 0.00161 0.00000
|
|
20 11PY 0.00000 0.00000 0.00161 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00148
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.03688
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.22666 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.22666 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.23763 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.23763 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.99643
|
|
28 13D+1 0.00000 0.00000 0.00000 1.13359 0.00000
|
|
29 13D-1 0.00000 0.00000 1.13359 0.00000 0.00000
|
|
30 13D+2 0.00000 1.16061 0.00000 0.00000 0.00000
|
|
31 13D-2 1.16061 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00048 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.16350
|
|
38 15F+1 0.00000 0.00000 0.00000 0.04126 0.00000
|
|
39 15F-1 0.00000 0.00000 0.04126 0.00000 0.00000
|
|
40 15F+2 0.00000 0.04730 0.00000 0.00000 0.00000
|
|
41 15F-2 0.04730 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.05559
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.08371
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 4.92715
|
|
47 4PX 0.00000 0.00000 0.00000 -0.01031 0.00000
|
|
48 4PY 0.00000 0.00000 -0.01031 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01615
|
|
50 5PX 0.00000 0.00000 0.00000 0.00354 0.00000
|
|
51 5PY 0.00000 0.00000 0.00354 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.13215
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00349
|
|
54 6D+1 0.00000 0.00000 0.00000 -0.00721 0.00000
|
|
55 6D-1 0.00000 0.00000 -0.00721 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00099 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00099 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.45331 0.45331 0.46349 0.56837 0.71991
|
|
1 1 Li 1S 0.00000 0.00000 0.01803 0.02897 0.00000
|
|
2 2S 0.00000 0.00000 -0.33228 0.81962 0.00000
|
|
3 3S 0.00000 0.00000 -1.58845 -0.90183 0.00000
|
|
4 4S 0.00000 0.00000 -0.47865 -0.48950 0.00000
|
|
5 5S 0.00000 0.00000 -0.02957 0.09151 0.00000
|
|
6 6S 0.00000 0.00000 -0.22299 0.63475 0.00000
|
|
7 7PX -1.43096 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -1.43096 0.00000 0.00000 -0.09259
|
|
9 7PZ 0.00000 0.00000 1.10219 0.00933 0.00000
|
|
10 8PX 1.47727 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 1.47727 0.00000 0.00000 0.10779
|
|
12 8PZ 0.00000 0.00000 0.72371 1.21238 0.00000
|
|
13 9PX -0.61848 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.61848 0.00000 0.00000 -0.03270
|
|
15 9PZ 0.00000 0.00000 0.27871 -0.10061 0.00000
|
|
16 10PX -0.00228 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.00228 0.00000 0.00000 0.00022
|
|
18 10PZ 0.00000 0.00000 0.00074 0.00042 0.00000
|
|
19 11PX 0.07907 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.07907 0.00000 0.00000 0.00105
|
|
21 11PZ 0.00000 0.00000 -0.05396 -0.02571 0.00000
|
|
22 12D 0 0.00000 0.00000 0.32221 -1.04262 0.00000
|
|
23 12D+1 -0.15273 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.15273 0.00000 0.00000 1.09991
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -1.03338 0.21392 0.00000
|
|
28 13D+1 0.02783 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.02783 0.00000 0.00000 -0.76896
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00003 -0.00113 0.00000
|
|
33 14D+1 -0.00040 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00040 0.00000 0.00000 0.00166
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.23623 0.18730 0.00000
|
|
38 15F+1 0.01578 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.01578 0.00000 0.00000 0.67386
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.04311 -0.11836 0.00000
|
|
45 2S 0.00000 0.00000 -0.76397 -0.61711 0.00000
|
|
46 3S 0.00000 0.00000 3.38830 2.60837 0.00000
|
|
47 4PX 0.00699 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00699 0.00000 0.00000 0.01219
|
|
49 4PZ 0.00000 0.00000 -0.01634 -0.03839 0.00000
|
|
50 5PX -0.06453 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 -0.06453 0.00000 0.00000 -0.13434
|
|
52 5PZ 0.00000 0.00000 -0.08737 0.34813 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00323 0.01639 0.00000
|
|
54 6D+1 -0.00410 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 -0.00410 0.00000 0.00000 -0.00906
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.71991 0.72081 0.72081 0.75333 0.75333
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.09259 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.10779 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.03270 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00105 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 1.09991 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 1.23868 0.00000 0.00000
|
|
26 12D-2 0.00000 1.23868 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.76896 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.79996 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.79996 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00166 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00179 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00179 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.67386 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.53277 0.00000 0.00000
|
|
41 15F-2 0.00000 0.53277 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PX 0.01219 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX -0.13434 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 -0.00906 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00496 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00496 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.75416 0.75416 0.77728 0.77728 0.80284
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.16868
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.99227
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.29304
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.66986
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.27030
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.55154
|
|
7 7PX 0.00000 -0.05728 0.00000 0.00000 0.00000
|
|
8 7PY -0.05728 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.22233
|
|
10 8PX 0.00000 0.06045 0.00000 0.00000 0.00000
|
|
11 8PY 0.06045 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 1.83067
|
|
13 9PX 0.00000 -0.01689 0.00000 0.00000 0.00000
|
|
14 9PY -0.01689 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.20136
|
|
16 10PX 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
17 10PY 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
19 11PX 0.00000 0.00141 0.00000 0.00000 0.00000
|
|
20 11PY 0.00141 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.01882
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.73057
|
|
23 12D+1 0.00000 0.85745 0.00000 0.00000 0.00000
|
|
24 12D-1 0.85745 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.76689 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.76689 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.47129
|
|
28 13D+1 0.00000 -0.53038 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.53038 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.43875 0.00000
|
|
31 13D-2 0.00000 0.00000 0.43875 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00106
|
|
33 14D+1 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00133 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.00123 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.00123 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.97206
|
|
38 15F+1 0.00000 -0.76584 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.76584 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.84625 0.00000
|
|
41 15F-2 0.00000 0.00000 0.84625 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05475
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 -0.24688
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 3.24676
|
|
47 4PX 0.00000 -0.00458 0.00000 0.00000 0.00000
|
|
48 4PY -0.00458 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
50 5PX 0.00000 -0.05708 0.00000 0.00000 0.00000
|
|
51 5PY -0.05708 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.04134
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00187
|
|
54 6D+1 0.00000 0.03306 0.00000 0.00000 0.00000
|
|
55 6D-1 0.03306 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00539 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00539 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.93899 1.07281 1.31858 1.31858 1.60457
|
|
1 1 Li 1S 0.67052 0.32032 0.00000 0.00000 0.40156
|
|
2 2S 9.63859 3.89809 0.00000 0.00000 5.73891
|
|
3 3S 4.16752 0.62030 0.00000 0.00000 -2.17987
|
|
4 4S -0.57655 0.16611 0.00000 0.00000 -0.05960
|
|
5 5S 1.38640 0.55580 0.00000 0.00000 0.83494
|
|
6 6S 6.95780 2.96944 0.00000 0.00000 4.35247
|
|
7 7PX 0.00000 0.00000 -0.32602 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.32602 0.00000
|
|
9 7PZ -1.45557 0.57051 0.00000 0.00000 2.18927
|
|
10 8PX 0.00000 0.00000 -0.21270 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.21270 0.00000
|
|
12 8PZ -1.81371 -0.46117 0.00000 0.00000 0.96566
|
|
13 9PX 0.00000 0.00000 0.07507 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.07507 0.00000
|
|
15 9PZ 0.27666 -0.06520 0.00000 0.00000 -0.06702
|
|
16 10PX 0.00000 0.00000 0.00101 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00101 0.00000
|
|
18 10PZ -0.00085 -0.00068 0.00000 0.00000 -0.00482
|
|
19 11PX 0.00000 0.00000 -0.00101 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00101 0.00000
|
|
21 11PZ 0.10227 -0.00182 0.00000 0.00000 -0.09664
|
|
22 12D 0 1.03762 -1.31567 0.00000 0.00000 -1.46222
|
|
23 12D+1 0.00000 0.00000 0.77086 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.77086 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.87693 0.58687 0.00000 0.00000 -0.24202
|
|
28 13D+1 0.00000 0.00000 0.04944 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.04944 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00068 -0.00148 0.00000 0.00000 0.00238
|
|
33 14D+1 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -1.02715 0.78713 0.00000 0.00000 0.56014
|
|
38 15F+1 0.00000 0.00000 -0.81601 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.81601 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.06005 0.02068 0.00000 0.00000 0.17440
|
|
45 2S -1.70781 2.18413 0.00000 0.00000 1.48466
|
|
46 3S -2.83567 -1.93015 0.00000 0.00000 2.57976
|
|
47 4PX 0.00000 0.00000 -0.12892 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 -0.12892 0.00000
|
|
49 4PZ 0.05352 0.01706 0.00000 0.00000 -0.13955
|
|
50 5PX 0.00000 0.00000 1.63050 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 1.63050 0.00000
|
|
52 5PZ -0.70329 -0.23916 0.00000 0.00000 2.00403
|
|
53 6D 0 -0.00828 0.01570 0.00000 0.00000 -0.01011
|
|
54 6D+1 0.00000 0.00000 0.00262 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00262 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 3.03561 3.42762 3.42762 3.60563 3.68796
|
|
1 1 Li 1S 0.05278 0.00000 0.00000 0.08947 0.00000
|
|
2 2S -0.32448 0.00000 0.00000 12.56465 0.00000
|
|
3 3S -0.16248 0.00000 0.00000 1.51096 0.00000
|
|
4 4S 0.41440 0.00000 0.00000 -0.27997 0.00000
|
|
5 5S 0.12722 0.00000 0.00000 0.45303 0.00000
|
|
6 6S -0.52383 0.00000 0.00000 11.98770 0.00000
|
|
7 7PX 0.00000 -0.54645 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.54645 0.00000 0.00000
|
|
9 7PZ 0.45795 0.00000 0.00000 -0.56323 0.00000
|
|
10 8PX 0.00000 0.38061 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.38061 0.00000 0.00000
|
|
12 8PZ -0.30792 0.00000 0.00000 -0.37185 0.00000
|
|
13 9PX 0.00000 -0.15779 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -0.15779 0.00000 0.00000
|
|
15 9PZ -0.08103 0.00000 0.00000 0.01363 0.00000
|
|
16 10PX 0.00000 -0.04731 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -0.04731 0.00000 0.00000
|
|
18 10PZ -0.01592 0.00000 0.00000 -0.02420 0.00000
|
|
19 11PX 0.00000 1.08919 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 1.08919 0.00000 0.00000
|
|
21 11PZ 0.25753 0.00000 0.00000 0.60313 0.00000
|
|
22 12D 0 -0.58100 0.00000 0.00000 0.16293 0.00000
|
|
23 12D+1 0.00000 -0.04790 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.04790 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.07928
|
|
27 13D 0 0.28065 0.00000 0.00000 0.30511 0.00000
|
|
28 13D+1 0.00000 0.04559 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.04559 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00881
|
|
32 14D 0 0.00149 0.00000 0.00000 0.00065 0.00000
|
|
33 14D+1 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
37 15F 0 0.15398 0.00000 0.00000 -0.19835 0.00000
|
|
38 15F+1 0.00000 -0.00452 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.00452 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.15179
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -1.50469 0.00000 0.00000 0.09751 0.00000
|
|
45 2S 2.61646 0.00000 0.00000 -0.39939 0.00000
|
|
46 3S -1.49174 0.00000 0.00000 -0.82666 0.00000
|
|
47 4PX 0.00000 -0.01707 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 -0.01707 0.00000 0.00000
|
|
49 4PZ 0.03359 0.00000 0.00000 -0.03964 0.00000
|
|
50 5PX 0.00000 0.04844 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.04844 0.00000 0.00000
|
|
52 5PZ 0.31384 0.00000 0.00000 -0.07533 0.00000
|
|
53 6D 0 -0.25207 0.00000 0.00000 -0.02995 0.00000
|
|
54 6D+1 0.00000 -0.28581 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 -0.28581 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 1.01505
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 3.68796 3.76145 3.79147 3.79147 4.17538
|
|
1 1 Li 1S 0.00000 0.12450 0.00000 0.00000 0.16650
|
|
2 2S 0.00000 0.80253 0.00000 0.00000 9.18548
|
|
3 3S 0.00000 0.49798 0.00000 0.00000 -0.74396
|
|
4 4S 0.00000 0.02906 0.00000 0.00000 0.09790
|
|
5 5S 0.00000 0.23232 0.00000 0.00000 0.53964
|
|
6 6S 0.00000 0.32423 0.00000 0.00000 8.54889
|
|
7 7PX 0.00000 0.00000 0.00000 -0.33089 0.00000
|
|
8 7PY 0.00000 0.00000 -0.33089 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.04392 0.00000 0.00000 1.82681
|
|
10 8PX 0.00000 0.00000 0.00000 0.19863 0.00000
|
|
11 8PY 0.00000 0.00000 0.19863 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.37178 0.00000 0.00000 -0.04363
|
|
13 9PX 0.00000 0.00000 0.00000 -0.07446 0.00000
|
|
14 9PY 0.00000 0.00000 -0.07446 0.00000 0.00000
|
|
15 9PZ 0.00000 0.05162 0.00000 0.00000 0.03499
|
|
16 10PX 0.00000 0.00000 0.00000 -0.01291 0.00000
|
|
17 10PY 0.00000 0.00000 -0.01291 0.00000 0.00000
|
|
18 10PZ 0.00000 -0.00878 0.00000 0.00000 0.02581
|
|
19 11PX 0.00000 0.00000 0.00000 0.35061 0.00000
|
|
20 11PY 0.00000 0.00000 0.35061 0.00000 0.00000
|
|
21 11PZ 0.00000 0.36734 0.00000 0.00000 -1.00048
|
|
22 12D 0 0.00000 -0.11056 0.00000 0.00000 -1.21388
|
|
23 12D+1 0.00000 0.00000 0.00000 0.30552 0.00000
|
|
24 12D-1 0.00000 0.00000 0.30552 0.00000 0.00000
|
|
25 12D+2 -0.07928 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.22613 0.00000 0.00000 0.04693
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.16361 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.16361 0.00000 0.00000
|
|
30 13D+2 0.00881 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00568 0.00000 0.00000 -0.00059
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00171 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00171 0.00000 0.00000
|
|
35 14D+2 -0.00072 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00139 0.00000 0.00000 0.62652
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.14768 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.14768 0.00000 0.00000
|
|
40 15F+2 0.15179 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 -0.22152 0.00000 0.00000 -0.63064
|
|
45 2S 0.00000 0.39366 0.00000 0.00000 2.55982
|
|
46 3S 0.00000 -0.74046 0.00000 0.00000 0.05720
|
|
47 4PX 0.00000 0.00000 0.00000 0.41600 0.00000
|
|
48 4PY 0.00000 0.00000 0.41600 0.00000 0.00000
|
|
49 4PZ 0.00000 0.39400 0.00000 0.00000 0.49718
|
|
50 5PX 0.00000 0.00000 0.00000 -0.02180 0.00000
|
|
51 5PY 0.00000 0.00000 -0.02180 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.15092 0.00000 0.00000 0.61620
|
|
53 6D 0 0.00000 0.88609 0.00000 0.00000 0.20667
|
|
54 6D+1 0.00000 0.00000 0.00000 0.92874 0.00000
|
|
55 6D-1 0.00000 0.00000 0.92874 0.00000 0.00000
|
|
56 6D+2 1.01505 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 4.37686 4.37686 4.67235 14.88309 14.88309
|
|
1 1 Li 1S 0.00000 0.00000 0.18817 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 5.96339 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.94320 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.12045 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.60880 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 5.06586 0.00000 0.00000
|
|
7 7PX 0.26120 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.26120 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 2.16424 0.00000 0.00000
|
|
10 8PX 0.05631 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.05631 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.59348 0.00000 0.00000
|
|
13 9PX -0.01722 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.01722 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.03270 0.00000 0.00000
|
|
16 10PX 0.00348 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00348 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00648 0.00000 0.00000
|
|
19 11PX -0.14444 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.14444 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.51947 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -1.26526 0.00000 0.00000
|
|
23 12D+1 -0.33852 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.33852 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.06181
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.06181 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.19269 0.00000 0.00000
|
|
28 13D+1 -0.05258 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.05258 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.03654
|
|
31 13D-2 0.00000 0.00000 0.00000 0.03654 0.00000
|
|
32 14D 0 0.00000 0.00000 0.01220 0.00000 0.00000
|
|
33 14D+1 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.00021 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 1.00082
|
|
36 14D-2 0.00000 0.00000 0.00000 1.00082 0.00000
|
|
37 15F 0 0.00000 0.00000 0.50466 0.00000 0.00000
|
|
38 15F+1 0.32141 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.32141 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00055
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00055 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 -0.61771 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 2.29574 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 1.65280 0.00000 0.00000
|
|
47 4PX 1.28103 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 1.28103 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 -1.27630 0.00000 0.00000
|
|
50 5PX -1.16375 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 -1.16375 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 2.07580 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.50988 0.00000 0.00000
|
|
54 6D+1 -0.40162 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 -0.40162 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00311
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00311 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 14.88839 14.88839 14.90465 15.87941 18.26579
|
|
1 1 Li 1S 0.00000 0.00000 0.02487 4.56443 0.00000
|
|
2 2S 0.00000 0.00000 -0.11097 8.15627 0.00000
|
|
3 3S 0.00000 0.00000 0.07989 0.36718 0.00000
|
|
4 4S 0.00000 0.00000 0.01003 -0.11423 0.00000
|
|
5 5S 0.00000 0.00000 -0.05079 -4.31741 0.00000
|
|
6 6S 0.00000 0.00000 -0.07804 7.88343 0.00000
|
|
7 7PX 0.00633 0.00000 0.00000 0.00000 0.23191
|
|
8 7PY 0.00000 0.00633 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.05768 0.25352 0.00000
|
|
10 8PX 0.00198 0.00000 0.00000 0.00000 -0.14986
|
|
11 8PY 0.00000 0.00198 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.04419 -0.11078 0.00000
|
|
13 9PX -0.00080 0.00000 0.00000 0.00000 0.06217
|
|
14 9PY 0.00000 -0.00080 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00041 0.01464 0.00000
|
|
16 10PX -0.00141 0.00000 0.00000 0.00000 1.24613
|
|
17 10PY 0.00000 -0.00141 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00093 -0.06247 0.00000
|
|
19 11PX -0.00267 0.00000 0.00000 0.00000 -0.76619
|
|
20 11PY 0.00000 -0.00267 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00457 -0.01688 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.04147 -0.22344 0.00000
|
|
23 12D+1 -0.07313 0.00000 0.00000 0.00000 -0.02385
|
|
24 12D-1 0.00000 -0.07313 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.05725 0.10630 0.00000
|
|
28 13D+1 0.03651 0.00000 0.00000 0.00000 -0.00055
|
|
29 13D-1 0.00000 0.03651 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 1.00113 -0.00689 0.00000
|
|
33 14D+1 1.00091 0.00000 0.00000 0.00000 0.00162
|
|
34 14D-1 0.00000 1.00091 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.00078 0.07142 0.00000
|
|
38 15F+1 0.01219 0.00000 0.00000 0.00000 0.02491
|
|
39 15F-1 0.00000 0.01219 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.02134 -0.06280 0.00000
|
|
45 2S 0.00000 0.00000 -0.01556 0.37480 0.00000
|
|
46 3S 0.00000 0.00000 -0.12790 -0.15617 0.00000
|
|
47 4PX 0.00202 0.00000 0.00000 0.00000 0.01348
|
|
48 4PY 0.00000 0.00202 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.04197 -0.01002 0.00000
|
|
50 5PX -0.02245 0.00000 0.00000 0.00000 -0.05048
|
|
51 5PY 0.00000 -0.02245 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 -0.07561 0.20318 0.00000
|
|
53 6D 0 0.00000 0.00000 -0.02153 0.03153 0.00000
|
|
54 6D+1 -0.00995 0.00000 0.00000 0.00000 -0.01959
|
|
55 6D-1 0.00000 -0.00995 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57
|
|
V V
|
|
Eigenvalues -- 18.26579 18.59040
|
|
1 1 Li 1S 0.00000 0.30174
|
|
2 2S 0.00000 1.26012
|
|
3 3S 0.00000 -0.64262
|
|
4 4S 0.00000 0.03723
|
|
5 5S 0.00000 -0.19837
|
|
6 6S 0.00000 1.18832
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.23191 0.00000
|
|
9 7PZ 0.00000 0.76102
|
|
10 8PX 0.00000 0.00000
|
|
11 8PY -0.14986 0.00000
|
|
12 8PZ 0.00000 0.15817
|
|
13 9PX 0.00000 0.00000
|
|
14 9PY 0.06217 0.00000
|
|
15 9PZ 0.00000 0.01014
|
|
16 10PX 0.00000 0.00000
|
|
17 10PY 1.24613 0.00000
|
|
18 10PZ 0.00000 1.25862
|
|
19 11PX 0.00000 0.00000
|
|
20 11PY -0.76619 0.00000
|
|
21 11PZ 0.00000 -0.88768
|
|
22 12D 0 0.00000 -0.39719
|
|
23 12D+1 0.00000 0.00000
|
|
24 12D-1 -0.02385 0.00000
|
|
25 12D+2 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.10557
|
|
28 13D+1 0.00000 0.00000
|
|
29 13D-1 -0.00055 0.00000
|
|
30 13D+2 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00069
|
|
33 14D+1 0.00000 0.00000
|
|
34 14D-1 0.00162 0.00000
|
|
35 14D+2 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000
|
|
37 15F 0 0.00000 0.23042
|
|
38 15F+1 0.00000 0.00000
|
|
39 15F-1 0.02491 0.00000
|
|
40 15F+2 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000
|
|
44 2 H 1S 0.00000 -0.10081
|
|
45 2S 0.00000 0.69647
|
|
46 3S 0.00000 0.50494
|
|
47 4PX 0.00000 0.00000
|
|
48 4PY 0.01348 0.00000
|
|
49 4PZ 0.00000 -0.03762
|
|
50 5PX 0.00000 0.00000
|
|
51 5PY -0.05048 0.00000
|
|
52 5PZ 0.00000 0.35382
|
|
53 6D 0 0.00000 0.02688
|
|
54 6D+1 0.00000 0.00000
|
|
55 6D-1 -0.01959 0.00000
|
|
56 6D+2 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58409
|
|
2 2S -0.21929 0.08233
|
|
3 3S -0.02499 0.00963 0.06380
|
|
4 4S -0.00893 0.00345 0.02434 0.00929
|
|
5 5S -0.00002 0.00000 -0.00263 -0.00101 0.00011
|
|
6 6S 0.00390 -0.00151 -0.01274 -0.00486 0.00053
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.02302 -0.00878 -0.03676 -0.01402 0.00150
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00832 -0.00321 -0.02304 -0.00879 0.00095
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00212 -0.00082 -0.00472 -0.00180 0.00019
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00005 0.00002 -0.00009 -0.00003 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00323 -0.00121 -0.00044 -0.00017 0.00001
|
|
22 12D 0 -0.00626 0.00237 0.00632 0.00241 -0.00025
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00264 0.00101 0.00461 0.00176 -0.00019
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00011 0.00004 0.00008 0.00003 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00331 -0.00125 -0.00231 -0.00088 0.00009
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.01406 0.00545 0.04245 0.01620 -0.00176
|
|
45 2S -0.01637 0.00643 0.07301 0.02787 -0.00304
|
|
46 3S -0.02047 0.00798 0.07570 0.02889 -0.00314
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ -0.00030 0.00011 0.00074 0.00028 -0.00003
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00272 -0.00101 0.00290 0.00111 -0.00013
|
|
53 6D 0 -0.00010 0.00004 0.00058 0.00022 -0.00002
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00255
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00733 0.00000 0.00000 0.02131
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00460 0.00000 0.00000 0.01326 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00094 0.00000 0.00000 0.00272 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00002 0.00000 0.00000 0.00005 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00008 0.00000 0.00000 0.00030 0.00000
|
|
22 12D 0 -0.00126 0.00000 0.00000 -0.00370 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00092 0.00000 0.00000 -0.00267 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00002 0.00000 0.00000 -0.00005 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00046 0.00000 0.00000 0.00136 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.00848 0.00000 0.00000 -0.02442 0.00000
|
|
45 2S -0.01461 0.00000 0.00000 -0.04188 0.00000
|
|
46 3S -0.01514 0.00000 0.00000 -0.04348 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ -0.00015 0.00000 0.00000 -0.00042 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ -0.00059 0.00000 0.00000 -0.00161 0.00000
|
|
53 6D 0 -0.00012 0.00000 0.00000 -0.00033 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000 0.00832
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00170 0.00000 0.00000 0.00035
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00003 0.00000 0.00000 0.00001
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00016 0.00000 0.00000 0.00003
|
|
22 12D 0 0.00000 -0.00228 0.00000 0.00000 -0.00047
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00166 0.00000 0.00000 -0.00034
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00003 0.00000 0.00000 -0.00001
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00083 0.00000 0.00000 0.00017
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 -0.01533 0.00000 0.00000 -0.00314
|
|
45 2S 0.00000 -0.02638 0.00000 0.00000 -0.00539
|
|
46 3S 0.00000 -0.02735 0.00000 0.00000 -0.00559
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 -0.00027 0.00000 0.00000 -0.00005
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.00105 0.00000 0.00000 -0.00021
|
|
53 6D 0 0.00000 -0.00021 0.00000 0.00000 -0.00004
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00002
|
|
22 12D 0 -0.00006 0.00065
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00004 0.00046 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00003 -0.00024 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.00028 0.00419 0.00000 0.00000 0.00000
|
|
45 2S -0.00044 0.00715 0.00000 0.00000 0.00000
|
|
46 3S -0.00048 0.00744 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ -0.00001 0.00007 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00026 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00033
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00306 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00526 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00546 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00009
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 -0.00152 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 -0.00259 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 -0.00270 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.02825
|
|
45 2S 0.00000 0.00000 0.00000 0.04862 0.08380
|
|
46 3S 0.00000 0.00000 0.00000 0.05041 0.08682
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00049 0.00084
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00195 0.00340
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00039 0.00067
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 3S 0.08997
|
|
47 4PX 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00087 0.00000 0.00000 0.00001
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00350 0.00000 0.00000 0.00003 0.00000
|
|
53 6D 0 0.00069 0.00000 0.00000 0.00001 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PY 0.00000
|
|
52 5PZ 0.00000 0.00016
|
|
53 6D 0 0.00000 0.00003 0.00001
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57
|
|
56 6D+2 0.00000
|
|
57 6D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.58409
|
|
2 2S -0.21929 0.08233
|
|
3 3S -0.02499 0.00963 0.06380
|
|
4 4S -0.00893 0.00345 0.02434 0.00929
|
|
5 5S -0.00002 0.00000 -0.00263 -0.00101 0.00011
|
|
6 6S 0.00390 -0.00151 -0.01274 -0.00486 0.00053
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.02302 -0.00878 -0.03676 -0.01402 0.00150
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00832 -0.00321 -0.02304 -0.00879 0.00095
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00212 -0.00082 -0.00472 -0.00180 0.00019
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00005 0.00002 -0.00009 -0.00003 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00323 -0.00121 -0.00044 -0.00017 0.00001
|
|
22 12D 0 -0.00626 0.00237 0.00632 0.00241 -0.00025
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00264 0.00101 0.00461 0.00176 -0.00019
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00011 0.00004 0.00008 0.00003 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00331 -0.00125 -0.00231 -0.00088 0.00009
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.01406 0.00545 0.04245 0.01620 -0.00176
|
|
45 2S -0.01637 0.00643 0.07301 0.02787 -0.00304
|
|
46 3S -0.02047 0.00798 0.07570 0.02889 -0.00314
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ -0.00030 0.00011 0.00074 0.00028 -0.00003
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00272 -0.00101 0.00290 0.00111 -0.00013
|
|
53 6D 0 -0.00010 0.00004 0.00058 0.00022 -0.00002
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00255
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00733 0.00000 0.00000 0.02131
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00460 0.00000 0.00000 0.01326 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00094 0.00000 0.00000 0.00272 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00002 0.00000 0.00000 0.00005 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00008 0.00000 0.00000 0.00030 0.00000
|
|
22 12D 0 -0.00126 0.00000 0.00000 -0.00370 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00092 0.00000 0.00000 -0.00267 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00002 0.00000 0.00000 -0.00005 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00046 0.00000 0.00000 0.00136 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.00848 0.00000 0.00000 -0.02442 0.00000
|
|
45 2S -0.01461 0.00000 0.00000 -0.04188 0.00000
|
|
46 3S -0.01514 0.00000 0.00000 -0.04348 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ -0.00015 0.00000 0.00000 -0.00042 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ -0.00059 0.00000 0.00000 -0.00161 0.00000
|
|
53 6D 0 -0.00012 0.00000 0.00000 -0.00033 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000 0.00832
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00170 0.00000 0.00000 0.00035
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00003 0.00000 0.00000 0.00001
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00016 0.00000 0.00000 0.00003
|
|
22 12D 0 0.00000 -0.00228 0.00000 0.00000 -0.00047
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00166 0.00000 0.00000 -0.00034
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00003 0.00000 0.00000 -0.00001
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00083 0.00000 0.00000 0.00017
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 -0.01533 0.00000 0.00000 -0.00314
|
|
45 2S 0.00000 -0.02638 0.00000 0.00000 -0.00539
|
|
46 3S 0.00000 -0.02735 0.00000 0.00000 -0.00559
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 -0.00027 0.00000 0.00000 -0.00005
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.00105 0.00000 0.00000 -0.00021
|
|
53 6D 0 0.00000 -0.00021 0.00000 0.00000 -0.00004
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00002
|
|
22 12D 0 -0.00006 0.00065
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00004 0.00046 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00003 -0.00024 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.00028 0.00419 0.00000 0.00000 0.00000
|
|
45 2S -0.00044 0.00715 0.00000 0.00000 0.00000
|
|
46 3S -0.00048 0.00744 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ -0.00001 0.00007 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00026 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00033
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00306 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00526 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00546 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00009
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 -0.00152 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 -0.00259 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 -0.00270 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.02825
|
|
45 2S 0.00000 0.00000 0.00000 0.04862 0.08380
|
|
46 3S 0.00000 0.00000 0.00000 0.05041 0.08682
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00049 0.00084
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00195 0.00340
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00039 0.00067
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 3S 0.08997
|
|
47 4PX 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00087 0.00000 0.00000 0.00001
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00350 0.00000 0.00000 0.00003 0.00000
|
|
53 6D 0 0.00069 0.00000 0.00000 0.00001 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PY 0.00000
|
|
52 5PZ 0.00000 0.00016
|
|
53 6D 0 0.00000 0.00003 0.00001
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57
|
|
56 6D+2 0.00000
|
|
57 6D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.16819
|
|
2 2S 0.34758 0.16466
|
|
3 3S -0.01116 -0.00951 0.12760
|
|
4 4S -0.00200 -0.00184 0.04100 0.01857
|
|
5 5S -0.00003 0.00001 -0.00121 -0.00023 0.00022
|
|
6 6S 0.00596 0.00301 -0.01177 -0.00238 0.00086
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.00005 -0.00025 0.01338 0.00388 0.00000
|
|
45 2S -0.00142 -0.00169 0.05703 0.01747 -0.00026
|
|
46 3S -0.00459 -0.00417 0.09928 0.03510 -0.00072
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 -0.00001 0.00008 0.00001 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00053 0.00049 0.00126 0.00016 -0.00003
|
|
53 6D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00510
|
|
7 7PX 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.04262
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.01700 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00150 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S -0.00026 0.00000 0.00000 0.01228 0.00000
|
|
45 2S -0.00339 0.00000 0.00000 0.04250 0.00000
|
|
46 3S -0.00730 0.00000 0.00000 0.04040 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ -0.00001 0.00000 0.00000 0.00011 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ -0.00027 0.00000 0.00000 0.00112 0.00000
|
|
53 6D 0 -0.00002 0.00000 0.00000 0.00004 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000 0.01664
|
|
13 9PX 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00252 0.00000 0.00000 0.00070
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00641 0.00000 0.00000 0.00055
|
|
45 2S 0.00000 0.02475 0.00000 0.00000 0.00240
|
|
46 3S 0.00000 0.03406 0.00000 0.00000 0.00447
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.00004 0.00000 0.00000 -0.00003
|
|
53 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00004
|
|
22 12D 0 0.00000 0.00130
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00299 0.00000 0.00000 0.00000
|
|
45 2S 0.00005 0.00725 0.00000 0.00000 0.00000
|
|
46 3S 0.00005 0.00379 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00067
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00147 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00455 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00386 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00019
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00111 0.00000 0.00000 0.00000
|
|
45 2S 0.00000 0.00197 0.00000 0.00000 0.00000
|
|
46 3S 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.00000 0.00000 0.00000 0.05650
|
|
45 2S 0.00000 0.00000 0.00000 0.06869 0.16760
|
|
46 3S 0.00000 0.00000 0.00000 0.03766 0.13699
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 3S 0.17995
|
|
47 4PX 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00000 0.00000 0.00000 0.00002
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PY 0.00000
|
|
52 5PZ 0.00000 0.00032
|
|
53 6D 0 0.00000 0.00000 0.00001
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57
|
|
56 6D+2 0.00000
|
|
57 6D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.50301 0.75151 0.75151 0.00000
|
|
2 2S 0.49828 0.24914 0.24914 0.00000
|
|
3 3S 0.30600 0.15300 0.15300 0.00000
|
|
4 4S 0.10976 0.05488 0.05488 0.00000
|
|
5 5S -0.00140 -0.00070 -0.00070 0.00000
|
|
6 6S -0.01046 -0.00523 -0.00523 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.15782 0.07891 0.07891 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.10136 0.05068 0.05068 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.01211 0.00605 0.00605 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00002 0.00001 0.00001 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00038 0.00019 0.00019 0.00000
|
|
22 12D 0 0.01608 0.00804 0.00804 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.01115 0.00558 0.00558 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00383 0.00191 0.00191 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 2 H 1S 0.20436 0.10218 0.10218 0.00000
|
|
45 2S 0.52450 0.26225 0.26225 0.00000
|
|
46 3S 0.55940 0.27970 0.27970 0.00000
|
|
47 4PX 0.00000 0.00000 0.00000 0.00000
|
|
48 4PY 0.00000 0.00000 0.00000 0.00000
|
|
49 4PZ 0.00025 0.00013 0.00013 0.00000
|
|
50 5PX 0.00000 0.00000 0.00000 0.00000
|
|
51 5PY 0.00000 0.00000 0.00000 0.00000
|
|
52 5PZ 0.00351 0.00175 0.00175 0.00000
|
|
53 6D 0 0.00004 0.00002 0.00002 0.00000
|
|
54 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
55 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
56 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
57 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.307023 0.400923
|
|
2 H 0.400923 0.891130
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.292053 0.000000
|
|
2 H -0.292053 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
|
|
Electronic spatial extent (au): <R**2>= 20.3147
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 6.0174 Tot= 6.0174
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.3051 YY= -5.3051 ZZ= -7.3234
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.6728 YY= 0.6728 ZZ= -1.3456
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 15.1421 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 4.3060 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 4.3060 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -12.0417 YYYY= -12.0417 ZZZZ= -36.6456 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.0139 XXZZ= -7.8830 YYZZ= -7.8830
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.832780444388D-01 E-N=-2.042665913277D+01 KE= 7.982107287691D+00
|
|
Symmetry A1 KE= 7.982107287691D+00
|
|
Symmetry A2 KE= 1.502277802821D-52
|
|
Symmetry B1 KE= 0.000000000000D+00
|
|
Symmetry B2 KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -2.447429 3.605296
|
|
2 O -0.300406 0.385757
|
|
3 V -0.000356 0.090107
|
|
4 V 0.034841 0.054287
|
|
5 V 0.034841 0.054287
|
|
6 V 0.075186 0.115670
|
|
7 V 0.128189 0.199713
|
|
8 V 0.128189 0.199713
|
|
9 V 0.128548 0.250498
|
|
10 V 0.196086 0.284490
|
|
11 V 0.228372 0.257134
|
|
12 V 0.228372 0.257134
|
|
13 V 0.233525 0.257867
|
|
14 V 0.233525 0.257867
|
|
15 V 0.311717 0.405512
|
|
16 V 0.453308 0.710154
|
|
17 V 0.453308 0.710154
|
|
18 V 0.463488 0.622727
|
|
19 V 0.568374 0.778106
|
|
20 V 0.719913 0.838148
|
|
21 V 0.719913 0.838148
|
|
22 V 0.720806 0.846642
|
|
23 V 0.720806 0.846642
|
|
24 V 0.753333 0.823050
|
|
25 V 0.753333 0.823050
|
|
26 V 0.754162 0.831720
|
|
27 V 0.754162 0.831720
|
|
28 V 0.777283 0.833240
|
|
29 V 0.777283 0.833240
|
|
30 V 0.802836 0.975495
|
|
31 V 0.938985 1.560970
|
|
32 V 1.072809 1.400850
|
|
33 V 1.318583 1.367422
|
|
34 V 1.318583 1.367422
|
|
35 V 1.604566 2.005843
|
|
36 V 3.035613 4.183314
|
|
37 V 3.427616 4.832625
|
|
38 V 3.427616 4.832625
|
|
39 V 3.605632 5.649890
|
|
40 V 3.687964 3.781639
|
|
41 V 3.687964 3.781639
|
|
42 V 3.761454 4.170900
|
|
43 V 3.791473 4.056692
|
|
44 V 3.791473 4.056692
|
|
45 V 4.175378 5.457045
|
|
46 V 4.376861 4.740705
|
|
47 V 4.376861 4.740705
|
|
48 V 4.672351 5.186692
|
|
49 V 14.883086 17.216915
|
|
50 V 14.883086 17.216915
|
|
51 V 14.888387 17.219447
|
|
52 V 14.888387 17.219447
|
|
53 V 14.904646 17.234364
|
|
54 V 15.879405 26.571975
|
|
55 V 18.265793 22.930068
|
|
56 V 18.265793 22.930068
|
|
57 V 18.590398 23.249271
|
|
Total kinetic energy from orbitals= 7.982107287691D+00
|
|
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 H(1) 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\H1Li1\LOOS\09-Apr-2019\0\\#
|
|
p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\H
|
|
,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9868328\MP2=-
|
|
8.0516624\MP3=-8.0613221\PUHF=-7.9868328\PMP2-0=-8.0516624\MP4SDQ=-8.0
|
|
634853\CCSD=-8.0642897\CCSD(T)=-8.0644005\RMSD=4.575e-09\PG=C*V [C*(H1
|
|
Li1)]\\@
|
|
|
|
|
|
TIME GOES, YOU SAY? AH NO!
|
|
ALAS, TIME STAYS, WE GO.
|
|
-- A. DOBSON (1840-1921)
|
|
Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds.
|
|
File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:57:21 2019.
|