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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=LiH.inp
Output=LiH.out
updated data
2019-04-09 14:51:49 +02:00
AtFile(1): Li.gbs
AtFile(1): H.gbs
Mixed core
2019-04-01 12:09:35 +02:00
Initial command:
updated data
2019-04-09 14:51:49 +02:00
/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.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
9-Apr-2019
Mixed core
2019-04-01 12:09:35 +02:00
******************************************
updated data
2019-04-09 14:51:49 +02:00
---------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
---------------------------------------------------------
Mixed core
2019-04-01 12:09:35 +02:00
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
updated data
2019-04-09 14:51:49 +02:00
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
Mixed core
2019-04-01 12:09:35 +02:00
4//1;
5/5=2,38=5/2;
updated G09 data
2019-04-02 11:16:28 +02:00
8/5=-1,6=4,9=120000,10=3/1,4;
Mixed core
2019-04-01 12:09:35 +02:00
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
updated data
2019-04-09 14:51:49 +02:00
Leave Link 1 at Tue Apr 9 11:56:57 2019, MaxMem= 0 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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
updated data
2019-04-09 14:51:49 +02:00
Leave Link 101 at Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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
updated data
2019-04-09 14:51:49 +02:00
Leave Link 202 at Tue Apr 9 11:56:57 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
updated data
2019-04-09 14:51:49 +02:00
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
****
Mixed core
2019-04-01 12:09:35 +02:00
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
updated data
2019-04-09 14:51:49 +02:00
Ernie: 3 primitive shells out of 41 were deleted.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
0.3266000000D+01 0.3554468856D-01
0.6511000000D+00 0.1957964548D+00
0.1696000000D+00 0.8639954123D+00
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.762754751051
Mixed core
2019-04-01 12:09:35 +02:00
0.5578000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.762754751051
Mixed core
2019-04-01 12:09:35 +02:00
0.2050000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
0.1874000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.762754751051
Mixed core
2019-04-01 12:09:35 +02:00
0.8010000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
0.1829000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 16 S 3 bf 44 - 44 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 17 S 1 bf 45 - 45 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.3258000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 18 S 1 bf 46 - 46 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.1027000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 19 P 1 bf 47 - 49 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.1407000000D+01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 20 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.3880000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.1057000000D+01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
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.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 301 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 303 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Harris En= -8.04349847185144
Mixed core
2019-04-01 12:09:35 +02:00
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)
updated data
2019-04-09 14:51:49 +02:00
(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)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state of the initial guess is 1-SG.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 401 at Tue Apr 9 11:56:58 2019, MaxMem= 33554432 cpu: 0.2
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
RMSDP=2.63D-03 MaxDP=6.15D-02 OVMax= 1.23D-01
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 2 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 3 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: 0.372D+00-0.701D+00 0.133D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.299 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.93D-04 MaxDP=3.40D-03 DE=-1.53D-02 OVMax= 1.09D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 4 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.146D+00 0.282D+00-0.763D+00 0.163D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.300 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=6.81D-05 MaxDP=1.51D-03 DE=-9.19D-05 OVMax= 4.95D-03
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 5 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.300 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.23D-05 MaxDP=2.30D-04 DE=-1.10D-05 OVMax= 6.90D-04
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 6 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.300 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=2.87D-06 MaxDP=5.60D-05 DE=-2.62D-07 OVMax= 1.83D-04
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 7 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-Com: 0.115D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.919D-04 0.161D-03 0.491D-03 0.211D-02 0.125D-01-0.170D+00
Mixed core
2019-04-01 12:09:35 +02:00
Coeff: 0.115D+01
Gap= 0.300 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=3.62D-07 MaxDP=1.09D-05 DE=-1.14D-08 OVMax= 9.79D-06
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 8 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.300 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=3.44D-08 MaxDP=5.11D-07 DE=-6.42D-11 OVMax= 1.19D-06
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 9 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.300 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=4.58D-09 MaxDP=9.58D-08 DE=-8.15D-13 OVMax= 1.31D-07
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
SCF Done: E(ROHF) = -7.98683279636 A.U. after 9 cycles
NFock= 9 Conv=0.46D-08 -V/T= 2.0006
Mixed core
2019-04-01 12:09:35 +02:00
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
updated data
2019-04-09 14:51:49 +02:00
KE= 7.982107287691D+00 PE=-2.042665908790D+01 EE= 3.474440959405D+00
Mixed core
2019-04-01 12:09:35 +02:00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
updated data
2019-04-09 14:51:49 +02:00
Leave Link 502 at Tue Apr 9 11:56:59 2019, MaxMem= 33554432 cpu: 0.4
Mixed core
2019-04-01 12:09:35 +02:00
(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
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
updated G09 data
2019-04-02 11:16:28 +02:00
JobTyp=1 Pass 1: I= 1 to 2.
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
updated G09 data
2019-04-02 11:16:28 +02:00
JobTyp=2 Pass 1: I= 1 to 2.
Mixed core
2019-04-01 12:09:35 +02:00
(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):
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3313708.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 1653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
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.
updated data
2019-04-09 14:51:49 +02:00
MP4(R+Q)= 0.10204860D-01
Mixed core
2019-04-01 12:09:35 +02:00
Maximum subspace dimension= 5
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
updated data
2019-04-09 14:51:49 +02:00
DE(Corr)= -0.64284486E-01 E(Corr)= -8.0511172819
NORM(A)= 0.10084185D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 2
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 3
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 4
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 5
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 6
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 7
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 8
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 9
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 10
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 11
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Discarding MO integrals.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 913 at Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 3.6
Mixed core
2019-04-01 12:09:35 +02:00
(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)
updated data
2019-04-09 14:51:49 +02:00
(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)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state is 1-SG.
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Molecular Orbital Coefficients:
1 2 3 4 5
O O V V V
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
V V V V V
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
V V V V V
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
V V V V V
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.71991 0.72081 0.72081 0.75333 0.75333
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
V V V V V
updated data
2019-04-09 14:51:49 +02:00
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
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28 13D+1 0.00000 -0.53038 0.00000 0.00000 0.00000
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34 14D-1 0.00133 0.00000 0.00000 0.00000 0.00000
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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
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
V V V V V
updated data
2019-04-09 14:51:49 +02:00
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
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17 10PY 0.00000 0.00000 0.00000 0.00101 0.00000
18 10PZ -0.00085 -0.00068 0.00000 0.00000 -0.00482
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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
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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
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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
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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
Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
V V V V V
updated data
2019-04-09 14:51:49 +02:00
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
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45 2S 0.00000 0.69647
46 3S 0.00000 0.50494
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49 4PZ 0.00000 -0.03762
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51 5PY -0.05048 0.00000
52 5PZ 0.00000 0.35382
53 6D 0 0.00000 0.02688
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Mixed core
2019-04-01 12:09:35 +02:00
Alpha Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
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
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27 13D 0 -0.00264 0.00101 0.00461 0.00176 -0.00019
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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
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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
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Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
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
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27 13D 0 -0.00092 0.00000 0.00000 -0.00267 0.00000
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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
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49 4PZ -0.00015 0.00000 0.00000 -0.00042 0.00000
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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
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Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
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
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 -0.00166 0.00000 0.00000 -0.00034
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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49 4PZ 0.00000 -0.00027 0.00000 0.00000 -0.00005
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52 5PZ 0.00000 -0.00105 0.00000 0.00000 -0.00021
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
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
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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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
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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
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
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
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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
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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
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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
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
updated data
2019-04-09 14:51:49 +02:00
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
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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
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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
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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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
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
updated data
2019-04-09 14:51:49 +02:00
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
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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
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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
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53 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
updated data
2019-04-09 14:51:49 +02:00
36 14D-2 0.00000
37 15F 0 0.00000 0.00009
38 15F+1 0.00000 0.00000 0.00000
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49 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
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41 42 43 44 45
41 15F-2 0.00000
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46 47 48 49 50
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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
Mixed core
2019-04-01 12:09:35 +02:00
Beta Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Full Mulliken population analysis:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
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
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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45 2S -0.00142 -0.00169 0.05703 0.01747 -0.00026
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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
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51 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PZ 0.00053 0.00049 0.00126 0.00016 -0.00003
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Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
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
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
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
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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52 5PZ 0.00000 -0.00004 0.00000 0.00000 -0.00003
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57 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
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
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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
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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
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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
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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
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
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
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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
Mixed core
2019-04-01 12:09:35 +02:00
26 27 28 29 30
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
31 32 33 34 35
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
36 37 38 39 40
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Gross orbital populations:
Total Alpha Beta Spin
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Condensed to atoms (all electrons):
1 2
updated data
2019-04-09 14:51:49 +02:00
1 Li 2.307023 0.400923
2 H 0.400923 0.891130
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
1 Li 0.292053 0.000000
2 H -0.292053 0.000000
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
Electronic spatial extent (au): <R**2>= 20.3147
Mixed core
2019-04-01 12:09:35 +02:00
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
updated data
2019-04-09 14:51:49 +02:00
X= 0.0000 Y= 0.0000 Z= 6.0174 Tot= 6.0174
Mixed core
2019-04-01 12:09:35 +02:00
Quadrupole moment (field-independent basis, Debye-Ang):
updated data
2019-04-09 14:51:49 +02:00
XX= -5.3051 YY= -5.3051 ZZ= -7.3234
Mixed core
2019-04-01 12:09:35 +02:00
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
updated data
2019-04-09 14:51:49 +02:00
XX= 0.6728 YY= 0.6728 ZZ= -1.3456
Mixed core
2019-04-01 12:09:35 +02:00
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Hexadecapole moment (field-independent basis, Debye-Ang**3):
updated data
2019-04-09 14:51:49 +02:00
XXXX= -12.0417 YYYY= -12.0417 ZZZZ= -36.6456 XXXY= 0.0000
Mixed core
2019-04-01 12:09:35 +02:00
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
updated data
2019-04-09 14:51:49 +02:00
ZZZY= 0.0000 XXYY= -4.0139 XXZZ= -7.8830 YYZZ= -7.8830
Mixed core
2019-04-01 12:09:35 +02:00
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
updated data
2019-04-09 14:51:49 +02:00
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
Mixed core
2019-04-01 12:09:35 +02:00
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.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 601 at Tue Apr 9 11:57:21 2019, MaxMem= 33554432 cpu: 0.2
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
updated data
2019-04-09 14:51:49 +02:00
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)]\\@
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
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.
Reference in New Issue Copy Permalink