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srDFT_G2/G09/Small_core/Molecules/vtz/SiH2_3B1.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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Entering Gaussian System, Link 0=g09
Input=SiH2_3B1.inp
Output=SiH2_3B1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-1638.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1639.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 22:37:52 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
Si
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.48656
A 59.20731
NAtoms= 3 NQM= 3 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 3
IAtWgt= 28 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 22:37:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 1.276995 0.000000 0.761021
3 1 0 -1.276995 0.000000 0.761021
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 Si 0.000000
2 H 1.486563 0.000000
3 H 1.486563 2.553990 0.000000
Stoichiometry H2Si(3)
Framework group C2V[C2(Si),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.095128
2 1 0 0.000000 1.276995 -0.665893
3 1 0 0.000000 -1.276995 -0.665893
---------------------------------------------------------------------
Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311
Leave Link 202 at Wed Mar 27 22:37:53 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 76 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726
0.2549000000D+06 0.6238088535D-04
0.3819000000D+05 0.4845466693D-03
0.8690000000D+04 0.2539893209D-02
0.2462000000D+04 0.1056456546D-01
0.8048000000D+03 0.3680078696D-01
0.2913000000D+03 0.1072426597D+00
0.1136000000D+03 0.2473382989D+00
0.4675000000D+02 0.3897534068D+00
0.1982000000D+02 0.3006716394D+00
0.7708000000D+01 0.5650090631D-01
0.1402000000D+01 0.6226991515D-02
Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726
0.2462000000D+04 -0.1752058729D-04
0.8048000000D+03 -0.2181197954D-03
0.2913000000D+03 -0.1903662287D-02
0.1136000000D+03 -0.1154945923D-01
0.4675000000D+02 -0.4976382836D-01
0.1982000000D+02 -0.9938072155D-01
0.7708000000D+01 0.9431175782D-01
0.3340000000D+01 0.5435385708D+00
0.1402000000D+01 0.4759770115D+00
Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726
0.2462000000D+04 -0.1686141182D-05
0.8048000000D+03 0.4746598974D-05
0.1136000000D+03 0.2340735485D-03
0.4675000000D+02 0.9113181297D-03
0.1982000000D+02 0.4034121524D-02
0.7708000000D+01 -0.5457607873D-02
0.3340000000D+01 -0.7221273589D-01
0.1402000000D+01 -0.3182587179D+00
0.2070000000D+00 0.1142213504D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726
0.4387000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726
0.7944000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726
0.4815000000D+03 0.2085549471D-02
0.1139000000D+03 0.1667619837D-01
0.3623000000D+02 0.7753893526D-01
0.1334000000D+02 0.2313987378D+00
0.5252000000D+01 0.4239367733D+00
0.2120000000D+01 0.4277947460D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.179765175726
0.1139000000D+03 -0.2184944274D-03
0.3623000000D+02 -0.4051387665D-03
0.1334000000D+02 -0.7285939736D-02
0.5252000000D+01 -0.5757615037D-02
0.2120000000D+01 -0.5337060557D-01
0.2528000000D+00 0.1015139649D+01
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.179765175726
0.8561000000D+00 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726
0.7889000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726
0.1590000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726
0.4810000000D+00 0.1000000000D+01
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.179765175726
0.3360000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.413170811704 -1.258356230081
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.413170811704 -1.258356230081
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.413170811704 -1.258356230081
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.413170811704 -1.258356230081
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.413170811704 -1.258356230081
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.413170811704 -1.258356230081
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.413170811704 -1.258356230081
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -2.413170811704 -1.258356230081
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.413170811704 -1.258356230081
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.413170811704 -1.258356230081
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.413170811704 -1.258356230081
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.413170811704 -1.258356230081
0.1057000000D+01 0.1000000000D+01
There are 29 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
There are 20 symmetry adapted cartesian basis functions of B2 symmetry.
There are 25 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 18 symmetry adapted basis functions of B2 symmetry.
62 basis functions, 129 primitive gaussians, 69 cartesian basis functions
9 alpha electrons 7 beta electrons
nuclear repulsion energy 10.1744581641 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 22:37:53 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 62 RedAO= T EigKep= 6.62D-03 NBF= 25 7 12 18
NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18
Leave Link 302 at Wed Mar 27 22:37:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 22:37:53 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -289.683357587544
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2)
(A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (A1)
(B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2)
(B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1)
(B1) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (B2)
(A1) (B2) (A1)
The electronic state of the initial guess is 3-B1.
Leave Link 401 at Wed Mar 27 22:37:53 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3934994.
IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036
LenX= 32531036 LenY= 32525834
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -289.990295939457
DIIS: error= 5.51D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -289.990295939457 IErMin= 1 ErrMin= 5.51D-02
ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-02 BMatP= 7.43D-02
IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.241 Goal= None Shift= 0.000
GapD= 0.241 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.36D-03 MaxDP=6.69D-02 OVMax= 8.95D-02
Cycle 2 Pass 1 IDiag 1:
E= -290.003572991784 Delta-E= -0.013277052327 Rises=F Damp=T
DIIS: error= 2.67D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.003572991784 IErMin= 2 ErrMin= 2.67D-02
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.43D-02
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
Coeff-Com: -0.883D+00 0.188D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.647D+00 0.165D+01
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=1.53D-03 MaxDP=3.38D-02 DE=-1.33D-02 OVMax= 4.16D-02
Cycle 3 Pass 1 IDiag 1:
E= -290.019399257646 Delta-E= -0.015826265862 Rises=F Damp=F
DIIS: error= 7.47D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.019399257646 IErMin= 3 ErrMin= 7.47D-03
ErrMax= 7.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-04 BMatP= 1.73D-02
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.47D-02
Coeff-Com: -0.430D+00 0.861D+00 0.570D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.398D+00 0.796D+00 0.602D+00
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=6.99D-04 MaxDP=1.81D-02 DE=-1.58D-02 OVMax= 2.52D-02
Cycle 4 Pass 1 IDiag 1:
E= -290.021007052579 Delta-E= -0.001607794933 Rises=F Damp=F
DIIS: error= 3.67D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.021007052579 IErMin= 4 ErrMin= 3.67D-03
ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 9.44D-04
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02
Coeff-Com: -0.744D-01 0.141D+00-0.570D+00 0.150D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.717D-01 0.136D+00-0.549D+00 0.148D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=3.84D-04 MaxDP=8.26D-03 DE=-1.61D-03 OVMax= 1.89D-02
Cycle 5 Pass 1 IDiag 1:
E= -290.021577798960 Delta-E= -0.000570746381 Rises=F Damp=F
DIIS: error= 1.33D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.021577798960 IErMin= 5 ErrMin= 1.33D-03
ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.04D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02
Coeff-Com: -0.177D-02 0.678D-02-0.561D-01-0.281D+00 0.133D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.175D-02 0.669D-02-0.553D-01-0.277D+00 0.133D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=1.89D-04 MaxDP=5.15D-03 DE=-5.71D-04 OVMax= 8.86D-03
Cycle 6 Pass 1 IDiag 1:
E= -290.021644414947 Delta-E= -0.000066615988 Rises=F Damp=F
DIIS: error= 1.67D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.021644414947 IErMin= 6 ErrMin= 1.67D-04
ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 2.06D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
Coeff-Com: 0.353D-02-0.694D-02 0.101D-01 0.148D-01-0.229D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.353D-02-0.693D-02 0.101D-01 0.147D-01-0.228D+00 0.121D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=2.20D-05 MaxDP=5.41D-04 DE=-6.66D-05 OVMax= 1.39D-03
Cycle 7 Pass 1 IDiag 1:
E= -290.021645402822 Delta-E= -0.000000987875 Rises=F Damp=F
DIIS: error= 2.74D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.021645402822 IErMin= 7 ErrMin= 2.74D-05
ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.01D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01
Coeff-Com: 0.984D+00
Coeff: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01
Coeff: 0.984D+00
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=5.50D-06 MaxDP=1.81D-04 DE=-9.88D-07 OVMax= 2.25D-04
Cycle 8 Pass 1 IDiag 1:
E= -290.021645439479 Delta-E= -0.000000036657 Rises=F Damp=F
DIIS: error= 4.52D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.021645439479 IErMin= 8 ErrMin= 4.52D-06
ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 1.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01
Coeff-Com: -0.778D-01 0.112D+01
Coeff: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01
Coeff: -0.778D-01 0.112D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=4.78D-05 DE=-3.67D-08 OVMax= 4.40D-05
Cycle 9 Pass 1 IDiag 1:
E= -290.021645440682 Delta-E= -0.000000001204 Rises=F Damp=F
DIIS: error= 1.05D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.021645440682 IErMin= 9 ErrMin= 1.05D-06
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 4.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02
Coeff-Com: -0.204D-01-0.792D-01 0.110D+01
Coeff: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02
Coeff: -0.204D-01-0.792D-01 0.110D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=2.97D-07 MaxDP=1.03D-05 DE=-1.20D-09 OVMax= 7.00D-06
Cycle 10 Pass 1 IDiag 1:
E= -290.021645440724 Delta-E= -0.000000000042 Rises=F Damp=F
DIIS: error= 2.42D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -290.021645440724 IErMin=10 ErrMin= 2.42D-07
ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.94D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02
Coeff-Com: -0.677D-03-0.417D-01 0.939D-01 0.947D+00
Coeff: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02
Coeff: -0.677D-03-0.417D-01 0.939D-01 0.947D+00
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=1.25D-07 MaxDP=4.44D-06 DE=-4.17D-11 OVMax= 2.17D-06
Cycle 11 Pass 1 IDiag 1:
E= -290.021645440728 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 3.60D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -290.021645440728 IErMin=11 ErrMin= 3.60D-08
ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 1.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03
Coeff-Com: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01
Coeff: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03
Coeff: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=1.32D-08 MaxDP=4.46D-07 DE=-4.21D-12 OVMax= 2.17D-07
Cycle 12 Pass 1 IDiag 1:
E= -290.021645440728 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.85D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=11 EnMin= -290.021645440728 IErMin=12 ErrMin= 6.85D-09
ErrMax= 6.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 3.92D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04
Coeff-Com: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01
Coeff: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04
Coeff: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01
Gap= 0.217 Goal= None Shift= 0.000
RMSDP=1.42D-09 MaxDP=2.31D-08 DE= 1.14D-13 OVMax= 5.54D-08
SCF Done: E(ROHF) = -290.021645441 A.U. after 12 cycles
NFock= 12 Conv=0.14D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 2.900087240737D+02 PE=-7.119976687516D+02 EE= 1.217928410731D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 22:37:54 2019, MaxMem= 33554432 cpu: 0.5
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 6.98D-06
Largest core mixing into a valence orbital is 3.21D-06
Largest valence mixing into a core orbital is 7.22D-06
Largest core mixing into a valence orbital is 3.41D-06
Range of M.O.s used for correlation: 2 62
NBasis= 62 NAE= 9 NBE= 7 NFC= 1 NFV= 0
NROrb= 61 NOA= 8 NOB= 6 NVA= 53 NVB= 55
Singles contribution to E2= -0.1262660762D-02
Leave Link 801 at Wed Mar 27 22:37:55 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 33238223
LASXX= 208578 LTotXX= 208578 LenRXX= 433474
LTotAB= 224896 MaxLAS= 846192 LenRXY= 0
NonZer= 642052 LenScr= 1441792 LnRSAI= 846192
LnScr1= 1769472 LExtra= 0 Total= 4490930
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 6 LenV= 33238223
LASXX= 161373 LTotXX= 161373 LenRXX= 291759
LTotAB= 130386 MaxLAS= 634644 LenRXY= 0
NonZer= 453132 LenScr= 1310720 LnRSAI= 634644
LnScr1= 1441792 LExtra= 0 Total= 3678915
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8928810297D-02 E2= -0.2233010281D-01
alpha-beta T2 = 0.3579563506D-01 E2= -0.1142078819D+00
beta-beta T2 = 0.1243928760D-02 E2= -0.9042638898D-02
ANorm= 0.1023276923D+01
E2 = -0.1468432844D+00 EUMP2 = -0.29016848872512D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.29002164544D+03 E(PMP2)= -0.29016848873D+03
Leave Link 804 at Wed Mar 27 22:37:56 2019, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
MP4(R+Q)= 0.19730531D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.4242695D-02 conv= 1.00D-05.
RLE energy= -0.1446882016
E3= -0.17566230D-01 EROMP3= -0.29018605496D+03
E4(SDQ)= -0.38191397D-02 ROMP4(SDQ)= -0.29018987409D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14465562 E(Corr)= -290.16630106
NORM(A)= 0.10220995D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 2.0236492D-01 conv= 1.00D-05.
RLE energy= -0.1469031598
DE(Corr)= -0.16182140 E(CORR)= -290.18346684 Delta=-1.72D-02
NORM(A)= 0.10232377D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.8382902D-01 conv= 1.00D-05.
RLE energy= -0.1659608027
DE(Corr)= -0.16245913 E(CORR)= -290.18410457 Delta=-6.38D-04
NORM(A)= 0.10357767D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 3.2129601D-02 conv= 1.00D-05.
RLE energy= -0.1708746269
DE(Corr)= -0.16796398 E(CORR)= -290.18960942 Delta=-5.50D-03
NORM(A)= 0.10410918D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 1.5915696D-02 conv= 1.00D-05.
RLE energy= -0.1691569164
DE(Corr)= -0.16971626 E(CORR)= -290.19136170 Delta=-1.75D-03
NORM(A)= 0.10398399D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 2.2931174D-03 conv= 1.00D-05.
RLE energy= -0.1693147306
DE(Corr)= -0.16924869 E(CORR)= -290.19089413 Delta= 4.68D-04
NORM(A)= 0.10400591D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 7.3247417D-04 conv= 1.00D-05.
RLE energy= -0.1692993353
DE(Corr)= -0.16930398 E(CORR)= -290.19094942 Delta=-5.53D-05
NORM(A)= 0.10400431D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 2.3489266D-04 conv= 1.00D-05.
RLE energy= -0.1692990396
DE(Corr)= -0.16929845 E(CORR)= -290.19094389 Delta= 5.53D-06
NORM(A)= 0.10400425D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 8.4742171D-05 conv= 1.00D-05.
RLE energy= -0.1692986661
DE(Corr)= -0.16929889 E(CORR)= -290.19094433 Delta=-4.36D-07
NORM(A)= 0.10400414D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 2.8944157D-05 conv= 1.00D-05.
RLE energy= -0.1692992322
DE(Corr)= -0.16929877 E(CORR)= -290.19094421 Delta= 1.15D-07
NORM(A)= 0.10400424D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 8.4041667D-06 conv= 1.00D-05.
RLE energy= -0.1692991255
DE(Corr)= -0.16929911 E(CORR)= -290.19094455 Delta=-3.34D-07
NORM(A)= 0.10400425D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 48 NAA= 28 NBB= 15.
Norm of the A-vectors is 3.6153209D-06 conv= 1.00D-05.
RLE energy= -0.1692991088
DE(Corr)= -0.16929912 E(CORR)= -290.19094456 Delta=-1.03D-08
NORM(A)= 0.10400425D+01
CI/CC converged in 12 iterations to DelEn=-1.03D-08 Conv= 1.00D-07 ErrA1= 3.62D-06 Conv= 1.00D-05
Largest amplitude= 5.01D-02
Time for triples= 32.07 seconds.
T4(CCSD)= -0.43234595D-02
T5(CCSD)= 0.12225854D-03
CCSD(T)= -0.29019514576D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 22:42:26 2019, MaxMem= 33554432 cpu: 38.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2)
(A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1)
(B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1)
(B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1)
(B1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2)
(A1) (B2) (A1)
The electronic state is 3-B1.
Alpha occ. eigenvalues -- -68.80075 -6.15034 -4.26167 -4.25807 -4.25024
Alpha occ. eigenvalues -- -0.72731 -0.51493 -0.39047 -0.30416
Alpha virt. eigenvalues -- 0.13713 0.14567 0.25077 0.29624 0.30948
Alpha virt. eigenvalues -- 0.31091 0.31375 0.33941 0.35900 0.43421
Alpha virt. eigenvalues -- 0.44349 0.59375 0.72667 0.86310 0.93928
Alpha virt. eigenvalues -- 0.94933 1.08512 1.13833 1.14770 1.16221
Alpha virt. eigenvalues -- 1.16365 1.17006 1.18679 1.28053 1.33472
Alpha virt. eigenvalues -- 1.41588 1.45288 1.49832 1.61653 1.66234
Alpha virt. eigenvalues -- 1.76885 2.38133 2.46963 2.60510 2.72977
Alpha virt. eigenvalues -- 3.18475 3.41546 3.48343 3.53291 3.60202
Alpha virt. eigenvalues -- 3.60851 3.78158 3.82197 3.84654 3.92631
Alpha virt. eigenvalues -- 4.17089 4.21007 4.22257 4.24588 4.34497
Alpha virt. eigenvalues -- 4.38344 4.94603 4.97214
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -68.80075 -6.15034 -4.26167 -4.25807 -4.25024
1 1 Si 1S 1.00207 -0.26723 0.00000 0.00022 0.00000
2 2S -0.00726 1.00378 0.00000 -0.00099 0.00000
3 3S 0.00058 -0.01232 0.00000 0.00001 0.00000
4 4S -0.00112 0.05052 0.00000 0.00036 0.00000
5 5S -0.00026 0.00326 0.00000 0.00063 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.92107
7 6PY 0.00000 0.00000 0.92107 0.00000 0.00000
8 6PZ 0.00001 0.00072 0.00000 0.92066 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00279
10 7PY 0.00000 0.00000 0.00170 0.00000 0.00000
11 7PZ 0.00003 0.00045 0.00000 0.00258 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.13256
13 8PY 0.00000 0.00000 0.13223 0.00000 0.00000
14 8PZ 0.00000 0.00037 0.00000 0.13309 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00008
16 9PY 0.00000 0.00000 -0.00043 0.00000 0.00000
17 9PZ 0.00003 -0.00023 0.00000 -0.00011 0.00000
18 10D 0 0.00000 -0.00001 0.00000 -0.00006 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003
20 10D-1 0.00000 0.00000 0.00052 0.00000 0.00000
21 10D+2 0.00001 0.00024 0.00000 -0.00021 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00001 0.00018 0.00000 0.00039 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00032
25 11D-1 0.00000 0.00000 0.00079 0.00000 0.00000
26 11D+2 0.00002 0.00045 0.00000 -0.00013 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00001 -0.00014 0.00000 0.00011 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
30 12F-1 0.00000 0.00000 -0.00005 0.00000 0.00000
31 12F+2 -0.00001 -0.00021 0.00000 0.00016 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00010
34 12F-3 0.00000 0.00000 0.00026 0.00000 0.00000
35 2 H 1S -0.00001 0.00012 0.00084 -0.00056 0.00000
36 2S 0.00000 0.00148 0.00194 -0.00092 0.00000
37 3S 0.00006 -0.00054 0.00036 -0.00023 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
39 4PY -0.00001 -0.00005 -0.00025 0.00021 0.00000
40 4PZ 0.00000 0.00002 0.00021 -0.00004 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
42 5PY -0.00002 -0.00045 -0.00082 0.00044 0.00000
43 5PZ 0.00001 0.00033 0.00054 -0.00009 0.00000
44 6D 0 0.00000 -0.00001 0.00000 0.00008 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
46 6D-1 -0.00002 -0.00014 -0.00011 -0.00002 0.00000
47 6D+2 -0.00001 -0.00009 -0.00007 0.00006 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00009
49 3 H 1S -0.00001 0.00012 -0.00084 -0.00056 0.00000
50 2S 0.00000 0.00148 -0.00194 -0.00092 0.00000
51 3S 0.00006 -0.00054 -0.00036 -0.00023 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
53 4PY 0.00001 0.00005 -0.00025 -0.00021 0.00000
54 4PZ 0.00000 0.00002 -0.00021 -0.00004 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
56 5PY 0.00002 0.00045 -0.00082 -0.00044 0.00000
57 5PZ 0.00001 0.00033 -0.00054 -0.00009 0.00000
58 6D 0 0.00000 -0.00001 0.00000 0.00008 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
60 6D-1 0.00002 0.00014 -0.00011 0.00002 0.00000
61 6D+2 -0.00001 -0.00009 0.00007 0.00006 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00009
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.72731 -0.51493 -0.39047 -0.30416 0.13713
1 1 Si 1S 0.05220 0.00000 0.03648 0.00000 0.02712
2 2S -0.20436 0.00000 -0.13901 0.00000 -0.10085
3 3S 0.43298 0.00000 0.33922 0.00000 0.27122
4 4S 0.05413 0.00000 0.04823 0.00000 0.00158
5 5S 0.15386 0.00000 0.36312 0.00000 2.04382
6 6PX 0.00000 0.00000 0.00000 -0.19200 0.00000
7 6PY 0.00000 -0.14789 0.00000 0.00000 0.00000
8 6PZ 0.05838 0.00000 -0.15920 0.00000 0.06200
9 7PX 0.00000 0.00000 0.00000 0.54295 0.00000
10 7PY 0.00000 0.35004 0.00000 0.00000 0.00000
11 7PZ -0.12803 0.00000 0.45538 0.00000 -0.12507
12 8PX 0.00000 0.00000 0.00000 0.05997 0.00000
13 8PY 0.00000 0.03923 0.00000 0.00000 0.00000
14 8PZ -0.01467 0.00000 0.04703 0.00000 -0.02597
15 9PX 0.00000 0.00000 0.00000 0.51128 0.00000
16 9PY 0.00000 0.12553 0.00000 0.00000 0.00000
17 9PZ -0.04949 0.00000 0.27979 0.00000 -1.29059
18 10D 0 -0.00871 0.00000 0.03474 0.00000 0.00277
19 10D+1 0.00000 0.00000 0.00000 0.04894 0.00000
20 10D-1 0.00000 -0.05711 0.00000 0.00000 0.00000
21 10D+2 -0.02717 0.00000 0.07790 0.00000 0.00648
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00747 0.00000 0.02305 0.00000 0.00999
24 11D+1 0.00000 0.00000 0.00000 0.02312 0.00000
25 11D-1 0.00000 -0.06567 0.00000 0.00000 0.00000
26 11D+2 -0.03725 0.00000 0.05161 0.00000 0.07092
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00972 0.00000 -0.00504 0.00000 0.00308
29 12F+1 0.00000 0.00000 0.00000 0.00200 0.00000
30 12F-1 0.00000 0.00594 0.00000 0.00000 0.00000
31 12F+2 0.01657 0.00000 -0.00281 0.00000 0.01220
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00936 0.00000
34 12F-3 0.00000 -0.01418 0.00000 0.00000 0.00000
35 2 H 1S 0.10729 0.13590 -0.06055 0.00000 -0.06738
36 2S 0.17182 0.22408 -0.10044 0.00000 -0.06973
37 3S 0.07484 0.13271 -0.11456 0.00000 -1.55852
38 4PX 0.00000 0.00000 0.00000 0.00409 0.00000
39 4PY -0.00613 -0.00561 0.00132 0.00000 -0.01370
40 4PZ 0.00339 0.00388 0.00097 0.00000 0.00240
41 5PX 0.00000 0.00000 0.00000 0.01565 0.00000
42 5PY -0.01023 -0.00338 0.00111 0.00000 0.04031
43 5PZ 0.00331 0.00543 0.01066 0.00000 -0.03728
44 6D 0 -0.00049 0.00031 0.00081 0.00000 -0.00078
45 6D+1 0.00000 0.00000 0.00000 0.00098 0.00000
46 6D-1 -0.00139 -0.00185 -0.00082 0.00000 0.00112
47 6D+2 -0.00200 -0.00073 0.00062 0.00000 0.00104
48 6D-2 0.00000 0.00000 0.00000 -0.00165 0.00000
49 3 H 1S 0.10729 -0.13590 -0.06055 0.00000 -0.06738
50 2S 0.17182 -0.22408 -0.10044 0.00000 -0.06973
51 3S 0.07484 -0.13271 -0.11456 0.00000 -1.55852
52 4PX 0.00000 0.00000 0.00000 0.00409 0.00000
53 4PY 0.00613 -0.00561 -0.00132 0.00000 0.01370
54 4PZ 0.00339 -0.00388 0.00097 0.00000 0.00240
55 5PX 0.00000 0.00000 0.00000 0.01565 0.00000
56 5PY 0.01023 -0.00338 -0.00111 0.00000 -0.04031
57 5PZ 0.00331 -0.00543 0.01066 0.00000 -0.03728
58 6D 0 -0.00049 -0.00031 0.00081 0.00000 -0.00078
59 6D+1 0.00000 0.00000 0.00000 0.00098 0.00000
60 6D-1 0.00139 -0.00185 0.00082 0.00000 -0.00112
61 6D+2 -0.00200 0.00073 0.00062 0.00000 0.00104
62 6D-2 0.00000 0.00000 0.00000 0.00165 0.00000
11 12 13 14 15
(B2)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.14567 0.25077 0.29624 0.30948 0.31091
1 1 Si 1S 0.00000 0.04072 0.00000 0.00000 0.00515
2 2S 0.00000 0.08257 0.00000 0.00000 0.01589
3 3S 0.00000 0.96475 0.00000 0.00000 0.13683
4 4S 0.00000 0.08716 0.00000 0.00000 0.02727
5 5S 0.00000 -0.71565 0.00000 0.00000 -0.49233
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.07177 0.00000 0.09054 0.00000 0.00000
8 6PZ 0.00000 0.01538 0.00000 0.00000 -0.01339
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.20303 0.00000 -0.78351 0.00000 0.00000
11 7PZ 0.00000 -0.13581 0.00000 0.00000 0.14889
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.02655 0.00000 -0.00106 0.00000 0.00000
14 8PZ 0.00000 -0.00304 0.00000 0.00000 -0.00152
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 2.21951 0.00000 -0.08898 0.00000 0.00000
17 9PZ 0.00000 0.20353 0.00000 0.00000 -0.00734
18 10D 0 0.00000 -0.07729 0.00000 0.00000 0.94715
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.11799 0.00000 0.24404 0.00000 0.00000
21 10D+2 0.00000 -0.28385 0.00000 0.00000 -0.09095
22 10D-2 0.00000 0.00000 0.00000 0.94949 0.00000
23 11D 0 0.00000 -0.00663 0.00000 0.00000 0.06320
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.08690 0.00000 0.06357 0.00000 0.00000
26 11D+2 0.00000 -0.03882 0.00000 0.00000 -0.00426
27 11D-2 0.00000 0.00000 0.00000 0.06363 0.00000
28 12F 0 0.00000 -0.02621 0.00000 0.00000 -0.01002
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.01313 0.00000 -0.00648 0.00000 0.00000
31 12F+2 0.00000 -0.05002 0.00000 0.00000 -0.01353
32 12F-2 0.00000 0.00000 0.00000 -0.02358 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.02582 0.00000 -0.00775 0.00000 0.00000
35 2 H 1S -0.05093 0.02753 -0.02069 0.00000 0.00190
36 2S -0.15360 0.46096 -0.42181 0.00000 0.05956
37 3S -1.69585 -0.66696 1.40713 0.00000 0.18118
38 4PX 0.00000 0.00000 0.00000 0.00814 0.00000
39 4PY -0.00838 -0.00912 0.01645 0.00000 -0.00262
40 4PZ 0.00874 0.00857 -0.00763 0.00000 -0.00714
41 5PX 0.00000 0.00000 0.00000 0.01028 0.00000
42 5PY 0.07627 -0.01289 -0.06997 0.00000 -0.02427
43 5PZ -0.01940 0.01414 0.02809 0.00000 0.01483
44 6D 0 0.00122 -0.00132 -0.00247 0.00000 0.00268
45 6D+1 0.00000 0.00000 0.00000 -0.00373 0.00000
46 6D-1 -0.00051 0.00061 -0.00880 0.00000 -0.00417
47 6D+2 0.00074 0.00058 -0.00731 0.00000 0.00094
48 6D-2 0.00000 0.00000 0.00000 0.00591 0.00000
49 3 H 1S 0.05093 0.02753 0.02069 0.00000 0.00190
50 2S 0.15360 0.46096 0.42181 0.00000 0.05956
51 3S 1.69585 -0.66696 -1.40713 0.00000 0.18118
52 4PX 0.00000 0.00000 0.00000 -0.00814 0.00000
53 4PY -0.00838 0.00912 0.01645 0.00000 0.00262
54 4PZ -0.00874 0.00857 0.00763 0.00000 -0.00714
55 5PX 0.00000 0.00000 0.00000 -0.01028 0.00000
56 5PY 0.07627 0.01289 -0.06997 0.00000 0.02427
57 5PZ 0.01940 0.01414 -0.02809 0.00000 0.01483
58 6D 0 -0.00122 -0.00132 0.00247 0.00000 0.00268
59 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000
60 6D-1 -0.00051 -0.00061 -0.00880 0.00000 0.00417
61 6D+2 -0.00074 0.00058 0.00731 0.00000 0.00094
62 6D-2 0.00000 0.00000 0.00000 0.00591 0.00000
16 17 18 19 20
(B1)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.31375 0.33941 0.35900 0.43421 0.44349
1 1 Si 1S 0.00000 -0.03417 0.00000 0.00000 -0.03487
2 2S 0.00000 -0.06471 0.00000 0.00000 0.00258
3 3S 0.00000 -0.80599 0.00000 0.00000 -0.68778
4 4S 0.00000 -0.08551 0.00000 0.00000 -0.38217
5 5S 0.00000 1.95175 0.00000 0.00000 5.50343
6 6PX -0.01510 0.00000 0.14923 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.13723 0.00000
8 6PZ 0.00000 0.11971 0.00000 0.00000 -0.08910
9 7PX 0.16305 0.00000 -1.18853 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.17821 0.00000
11 7PZ 0.00000 -1.04816 0.00000 0.00000 0.00284
12 8PX -0.00088 0.00000 -0.00111 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.07084 0.00000
14 8PZ 0.00000 0.00583 0.00000 0.00000 0.05317
15 9PX -0.22609 0.00000 1.26188 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 3.45840 0.00000
17 9PZ 0.00000 0.66463 0.00000 0.00000 -2.12297
18 10D 0 0.00000 0.09514 0.00000 0.00000 -0.22850
19 10D+1 0.94485 0.00000 0.12034 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -1.64811 0.00000
21 10D+2 0.00000 -0.03434 0.00000 0.00000 -1.49756
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00455 0.00000 0.00000 -0.02651
24 11D+1 0.06377 0.00000 0.00334 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.16680 0.00000
26 11D+2 0.00000 -0.03725 0.00000 0.00000 -0.17891
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.01782 0.00000 0.00000 0.17184
29 12F+1 0.00423 0.00000 0.00152 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.07138 0.00000
31 12F+2 0.00000 0.02602 0.00000 0.00000 0.27380
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.02088 0.00000 -0.01890 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.14216 0.00000
35 2 H 1S 0.00000 0.01076 0.00000 0.07762 0.06818
36 2S 0.00000 0.11009 0.00000 -0.36745 -0.53026
37 3S 0.00000 -0.80984 0.00000 -2.80879 -2.86701
38 4PX -0.00578 0.00000 0.00693 0.00000 0.00000
39 4PY 0.00000 -0.00673 0.00000 -0.02377 -0.01694
40 4PZ 0.00000 0.00851 0.00000 0.00922 0.01568
41 5PX -0.00090 0.00000 -0.06987 0.00000 0.00000
42 5PY 0.00000 0.05594 0.00000 0.31062 0.38829
43 5PZ 0.00000 -0.08790 0.00000 -0.17360 -0.24502
44 6D 0 0.00000 0.00210 0.00000 0.00516 0.00183
45 6D+1 0.00196 0.00000 -0.00039 0.00000 0.00000
46 6D-1 0.00000 0.00587 0.00000 0.00846 0.02311
47 6D+2 0.00000 0.00596 0.00000 0.01362 0.01331
48 6D-2 -0.00371 0.00000 -0.00005 0.00000 0.00000
49 3 H 1S 0.00000 0.01076 0.00000 -0.07762 0.06818
50 2S 0.00000 0.11009 0.00000 0.36745 -0.53026
51 3S 0.00000 -0.80984 0.00000 2.80879 -2.86701
52 4PX -0.00578 0.00000 0.00693 0.00000 0.00000
53 4PY 0.00000 0.00673 0.00000 -0.02377 0.01694
54 4PZ 0.00000 0.00851 0.00000 -0.00922 0.01568
55 5PX -0.00090 0.00000 -0.06987 0.00000 0.00000
56 5PY 0.00000 -0.05594 0.00000 0.31062 -0.38829
57 5PZ 0.00000 -0.08790 0.00000 0.17360 -0.24502
58 6D 0 0.00000 0.00210 0.00000 -0.00516 0.00183
59 6D+1 0.00196 0.00000 -0.00039 0.00000 0.00000
60 6D-1 0.00000 -0.00587 0.00000 0.00846 -0.02311
61 6D+2 0.00000 0.00596 0.00000 -0.01362 0.01331
62 6D-2 0.00371 0.00000 0.00005 0.00000 0.00000
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (B1)--V (A2)--V
Eigenvalues -- 0.59375 0.72667 0.86310 0.93928 0.94933
1 1 Si 1S -0.02747 0.00000 0.00000 0.00000 0.00000
2 2S 0.06508 0.00000 0.00000 0.00000 0.00000
3 3S -0.38375 0.00000 0.00000 0.00000 0.00000
4 4S 0.01982 0.00000 0.00000 0.00000 0.00000
5 5S -0.09333 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.03491 0.00000
7 6PY 0.00000 0.12729 -0.00650 0.00000 0.00000
8 6PZ -0.08510 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.30051 0.00000
10 7PY 0.00000 -0.85244 -0.21444 0.00000 0.00000
11 7PZ 0.65058 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.00702 0.00000
13 8PY 0.00000 -0.02252 0.01433 0.00000 0.00000
14 8PZ 0.00306 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.19905 0.00000
16 9PY 0.00000 -0.58333 -0.34966 0.00000 0.00000
17 9PZ -0.08208 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.15688 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.47060 0.00000
20 10D-1 0.00000 1.28547 0.84962 0.00000 0.00000
21 10D+2 1.01567 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.79120
23 11D 0 -0.00687 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.10624 0.00000
25 11D-1 0.00000 -0.06844 -0.02817 0.00000 0.00000
26 11D+2 -0.05441 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.17080
28 12F 0 -0.00466 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.03124 0.00000
30 12F-1 0.00000 0.00756 0.13456 0.00000 0.00000
31 12F+2 0.00515 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.29954
33 12F+3 0.00000 0.00000 0.00000 -0.27826 0.00000
34 12F-3 0.00000 -0.09313 0.05854 0.00000 0.00000
35 2 H 1S 0.06510 0.04715 -0.01139 0.00000 0.00000
36 2S 1.18144 1.28870 0.41624 0.00000 0.00000
37 3S -0.48423 -0.08899 0.30992 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 -0.05960 0.06061
39 4PY -0.01313 -0.00956 0.03705 0.00000 0.00000
40 4PZ 0.00197 0.00346 0.05163 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 0.73524 -0.75730
42 5PY 0.07735 0.12701 -0.48729 0.00000 0.00000
43 5PZ -0.01113 -0.02779 -0.58396 0.00000 0.00000
44 6D 0 0.00200 -0.00325 0.00108 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 -0.00178 0.00643
46 6D-1 -0.00606 0.00407 -0.00237 0.00000 0.00000
47 6D+2 0.00103 -0.00534 -0.00355 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.01049 -0.00190
49 3 H 1S 0.06510 -0.04715 0.01139 0.00000 0.00000
50 2S 1.18144 -1.28870 -0.41624 0.00000 0.00000
51 3S -0.48423 0.08899 -0.30992 0.00000 0.00000
52 4PX 0.00000 0.00000 0.00000 -0.05960 -0.06061
53 4PY 0.01313 -0.00956 0.03705 0.00000 0.00000
54 4PZ 0.00197 -0.00346 -0.05163 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.73524 0.75730
56 5PY -0.07735 0.12701 -0.48729 0.00000 0.00000
57 5PZ -0.01113 0.02779 0.58396 0.00000 0.00000
58 6D 0 0.00200 0.00325 -0.00108 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 -0.00178 -0.00643
60 6D-1 0.00606 0.00407 -0.00237 0.00000 0.00000
61 6D+2 0.00103 0.00534 0.00355 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 -0.01049 -0.00190
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (A1)--V (B1)--V
Eigenvalues -- 1.08512 1.13833 1.14770 1.16221 1.16365
1 1 Si 1S 0.01460 0.00000 0.02035 0.00014 0.00000
2 2S 0.12178 0.00000 0.18806 0.00227 0.00000
3 3S 0.57732 0.00000 0.84489 0.00890 0.00000
4 4S -0.16011 0.00000 -0.22231 -0.00418 0.00000
5 5S 1.52034 0.00000 1.99933 0.04881 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00300
7 6PY 0.00000 -0.04305 0.00000 0.00000 0.00000
8 6PZ -0.04331 0.00000 -0.00621 0.00471 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00929
10 7PY 0.00000 -1.55447 0.00000 0.00000 0.00000
11 7PZ -0.29152 0.00000 -0.79656 -0.03985 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00090
13 8PY 0.00000 0.10099 0.00000 0.00000 0.00000
14 8PZ 0.04984 0.00000 0.04094 -0.00173 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00092
16 9PY 0.00000 -1.71916 0.00000 0.00000 0.00000
17 9PZ -0.34024 0.00000 -0.74798 -0.03014 0.00000
18 10D 0 -0.93390 0.00000 0.20589 -0.64968 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.77093
20 10D-1 0.00000 1.72375 0.00000 0.00000 0.00000
21 10D+2 -1.15206 0.00000 -1.10551 0.11167 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.40800 0.00000 -0.20663 1.07309 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.19689
25 11D-1 0.00000 -0.65308 0.00000 0.00000 0.00000
26 11D+2 0.32071 0.00000 0.71760 -0.16603 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.21140 0.00000 0.46971 0.41933 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.25343
30 12F-1 0.00000 -0.12446 0.00000 0.00000 0.00000
31 12F+2 0.31563 0.00000 0.07589 -0.21507 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.09950
34 12F-3 0.00000 0.01634 0.00000 0.00000 0.00000
35 2 H 1S 0.00038 0.01630 -0.02058 0.00129 0.00000
36 2S -0.49956 0.72099 -0.53175 -0.02392 0.00000
37 3S -0.92964 1.92084 -1.31556 -0.02158 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 -0.01032
39 4PY 0.00557 0.04401 -0.03760 -0.00835 0.00000
40 4PZ 0.05257 -0.03083 -0.00315 -0.01452 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 -0.00075
42 5PY 0.06318 -0.86433 0.77527 0.04041 0.00000
43 5PZ -0.88820 0.48990 -0.16131 0.04408 0.00000
44 6D 0 -0.00195 -0.01340 -0.01011 -0.01676 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00558
46 6D-1 0.01221 -0.00165 0.01327 0.01204 0.00000
47 6D+2 0.00042 -0.02078 0.00609 -0.01008 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.01949
49 3 H 1S 0.00038 -0.01630 -0.02058 0.00129 0.00000
50 2S -0.49956 -0.72099 -0.53175 -0.02392 0.00000
51 3S -0.92964 -1.92084 -1.31556 -0.02158 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 -0.01032
53 4PY -0.00557 0.04401 0.03760 0.00835 0.00000
54 4PZ 0.05257 0.03083 -0.00315 -0.01452 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00075
56 5PY -0.06318 -0.86433 -0.77527 -0.04041 0.00000
57 5PZ -0.88820 -0.48990 -0.16131 0.04408 0.00000
58 6D 0 -0.00195 0.01340 -0.01011 -0.01676 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00558
60 6D-1 -0.01221 -0.00165 -0.01327 -0.01204 0.00000
61 6D+2 0.00042 0.02078 0.00609 -0.01008 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01949
31 32 33 34 35
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.17006 1.18679 1.28053 1.33472 1.41588
1 1 Si 1S 0.00000 0.00000 0.00428 0.00000 -0.00599
2 2S 0.00000 0.00000 0.03215 0.00000 0.14283
3 3S 0.00000 0.00000 0.16283 0.00000 0.16810
4 4S 0.00000 0.00000 -0.04366 0.00000 -0.02131
5 5S 0.00000 0.00000 0.39233 0.00000 -1.30076
6 6PX 0.00000 0.00078 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.06626 0.00000
8 6PZ 0.00000 0.00000 0.04056 0.00000 -0.02820
9 7PX 0.00000 -0.00124 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.69418 0.00000
11 7PZ 0.00000 0.00000 -0.38566 0.00000 0.17377
12 8PX 0.00000 -0.00129 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.04499 0.00000
14 8PZ 0.00000 0.00000 -0.02337 0.00000 0.01934
15 9PX 0.00000 -0.00057 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -1.32707 0.00000
17 9PZ 0.00000 0.00000 -0.34959 0.00000 0.48088
18 10D 0 0.00000 0.00000 0.31993 0.00000 0.32405
19 10D+1 0.00000 0.18694 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 1.36116 0.00000
21 10D+2 0.00000 0.00000 0.08040 0.00000 1.10521
22 10D-2 -0.79306 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.38222 0.00000 0.02357
24 11D+1 0.00000 -0.29505 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.34285 0.00000
26 11D+2 0.00000 0.00000 0.12494 0.00000 -0.28990
27 11D-2 1.20545 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.49547 0.00000 -0.74108
29 12F+1 0.00000 0.95692 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 -0.26265 0.00000
31 12F+2 0.00000 0.00000 0.62220 0.00000 -1.01094
32 12F-2 0.22793 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.13739 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 1.13583 0.00000
35 2 H 1S 0.00000 0.00000 0.00556 -0.04659 -0.14479
36 2S 0.00000 0.00000 -0.18904 1.16622 1.30391
37 3S 0.00000 0.00000 -0.21523 0.71091 0.12056
38 4PX 0.01592 0.00240 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 -0.02773 -0.01813 -0.04953
40 4PZ 0.00000 0.00000 -0.05148 0.00344 0.01425
41 5PX 0.01922 0.00317 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.50755 -0.09270 0.25283
43 5PZ 0.00000 0.00000 0.59887 0.10124 0.15739
44 6D 0 0.00000 0.00000 0.00539 -0.01063 0.00780
45 6D+1 0.02231 -0.01080 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.01414 -0.01883 -0.01751
47 6D+2 0.00000 0.00000 -0.00723 -0.00213 -0.02442
48 6D-2 -0.02565 -0.01222 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.00556 0.04659 -0.14479
50 2S 0.00000 0.00000 -0.18904 -1.16622 1.30391
51 3S 0.00000 0.00000 -0.21523 -0.71091 0.12056
52 4PX -0.01592 0.00240 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.02773 -0.01813 0.04953
54 4PZ 0.00000 0.00000 -0.05148 -0.00344 0.01425
55 5PX -0.01922 0.00317 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 -0.50755 -0.09270 -0.25283
57 5PZ 0.00000 0.00000 0.59887 -0.10124 0.15739
58 6D 0 0.00000 0.00000 0.00539 0.01063 0.00780
59 6D+1 -0.02231 -0.01080 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 -0.01414 -0.01883 0.01751
61 6D+2 0.00000 0.00000 -0.00723 0.00213 -0.02442
62 6D-2 -0.02565 0.01222 0.00000 0.00000 0.00000
36 37 38 39 40
(B1)--V (A2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 1.45288 1.49832 1.61653 1.66234 1.76885
1 1 Si 1S 0.00000 0.00000 0.00000 0.07257 0.00000
2 2S 0.00000 0.00000 0.00000 -0.41537 0.00000
3 3S 0.00000 0.00000 0.00000 0.96047 0.00000
4 4S 0.00000 0.00000 0.00000 0.96846 0.00000
5 5S 0.00000 0.00000 0.00000 2.92141 0.00000
6 6PX 0.06561 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.01144 0.00000 -0.17786
8 6PZ 0.00000 0.00000 0.00000 0.05197 0.00000
9 7PX -0.26749 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.35274 0.00000 2.63768
11 7PZ 0.00000 0.00000 0.00000 -1.60874 0.00000
12 8PX -0.06756 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -0.00962 0.00000 0.28587
14 8PZ 0.00000 0.00000 0.00000 -0.06600 0.00000
15 9PX -0.27469 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.15624 0.00000 1.11798
17 9PZ 0.00000 0.00000 0.00000 -0.79361 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.19528 0.00000
19 10D+1 0.35175 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.73700 0.00000 -0.99635
21 10D+2 0.00000 0.00000 0.00000 -0.90413 0.00000
22 10D-2 0.00000 -0.67989 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.18454 0.00000
24 11D+1 0.11562 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.17533 0.00000 -1.35791
26 11D+2 0.00000 0.00000 0.00000 -1.08849 0.00000
27 11D-2 0.00000 -0.19639 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.54744 0.00000
29 12F+1 -0.13635 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 1.40202 0.00000 0.40173
31 12F+2 0.00000 0.00000 0.00000 0.88836 0.00000
32 12F-2 0.00000 1.19647 0.00000 0.00000 0.00000
33 12F+3 1.18611 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.39394 0.00000 -0.53736
35 2 H 1S 0.00000 0.00000 0.02280 -0.03719 -0.12169
36 2S 0.00000 0.00000 -0.16830 -1.84004 -1.75459
37 3S 0.00000 0.00000 -0.05929 -1.38353 -1.19891
38 4PX -0.06040 -0.06721 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 -0.02609 -0.07910 -0.12610
40 4PZ 0.00000 0.00000 -0.07552 0.06129 0.04876
41 5PX 0.83385 0.93850 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 0.32156 1.37013 1.55257
43 5PZ 0.00000 0.00000 0.95157 -0.89879 -0.72900
44 6D 0 0.00000 0.00000 0.01697 0.00830 -0.00282
45 6D+1 0.00352 0.01967 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 -0.02313 0.01922 0.01408
47 6D+2 0.00000 0.00000 0.02217 0.01994 0.01191
48 6D-2 -0.02540 -0.01124 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 -0.02280 -0.03719 0.12169
50 2S 0.00000 0.00000 0.16830 -1.84004 1.75459
51 3S 0.00000 0.00000 0.05929 -1.38353 1.19891
52 4PX -0.06040 0.06721 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 -0.02609 0.07910 -0.12610
54 4PZ 0.00000 0.00000 0.07552 0.06129 -0.04876
55 5PX 0.83385 -0.93850 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.32156 -1.37013 1.55257
57 5PZ 0.00000 0.00000 -0.95157 -0.89879 0.72900
58 6D 0 0.00000 0.00000 -0.01697 0.00830 0.00282
59 6D+1 0.00352 -0.01967 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 -0.02313 -0.01922 0.01408
61 6D+2 0.00000 0.00000 -0.02217 0.01994 -0.01191
62 6D-2 0.02540 -0.01124 0.00000 0.00000 0.00000
41 42 43 44 45
(A1)--V (B1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.38133 2.46963 2.60510 2.72977 3.18475
1 1 Si 1S -0.00566 0.00000 0.00000 0.00664 0.00000
2 2S 1.18094 0.00000 0.00000 0.66248 0.00000
3 3S 2.02560 0.00000 0.00000 1.34169 0.00000
4 4S -1.83061 0.00000 0.00000 -1.05697 0.00000
5 5S -0.80091 0.00000 0.00000 0.19730 0.00000
6 6PX 0.00000 -0.83680 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.55512 0.00000 0.73652
8 6PZ 0.69407 0.00000 0.00000 -0.29086 0.00000
9 7PX 0.00000 -1.33758 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 1.69721 0.00000 4.41709
11 7PZ 0.98617 0.00000 0.00000 -0.77932 0.00000
12 8PX 0.00000 1.66860 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -1.16414 0.00000 -1.52496
14 8PZ -1.36632 0.00000 0.00000 0.62297 0.00000
15 9PX 0.00000 0.42479 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00245 0.00000 1.02477
17 9PZ -0.32879 0.00000 0.00000 0.00307 0.00000
18 10D 0 -0.09066 0.00000 0.00000 -0.02780 0.00000
19 10D+1 0.00000 0.08801 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.31261 0.00000 -1.85606
21 10D+2 -0.05657 0.00000 0.00000 -0.22122 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.01718 0.00000 0.00000 -0.02976 0.00000
24 11D+1 0.00000 -0.00086 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.41092 0.00000 -0.92855
26 11D+2 -0.09130 0.00000 0.00000 -0.23717 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.08266 0.00000 0.00000 0.27853 0.00000
29 12F+1 0.00000 -0.01545 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.09074 0.00000 0.30990
31 12F+2 0.09067 0.00000 0.00000 0.50791 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.13156 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.34780 0.00000 -0.64076
35 2 H 1S -0.19759 0.00000 -0.73440 -0.94649 0.84646
36 2S 0.06099 0.00000 0.08590 0.43231 -3.57209
37 3S -0.01211 0.00000 -0.54595 -0.52944 -0.70912
38 4PX 0.00000 -0.01438 0.00000 0.00000 0.00000
39 4PY -0.02920 0.00000 0.01089 -0.02861 -0.05241
40 4PZ 0.02068 0.00000 -0.00445 0.01420 0.05275
41 5PX 0.00000 0.17396 0.00000 0.00000 0.00000
42 5PY 0.04209 0.00000 0.34784 0.23543 1.39989
43 5PZ -0.16603 0.00000 -0.22793 -0.12983 -0.75172
44 6D 0 -0.01374 0.00000 0.03915 -0.00341 0.01422
45 6D+1 0.00000 -0.00977 0.00000 0.00000 0.00000
46 6D-1 -0.04747 0.00000 0.20634 0.10376 -0.03229
47 6D+2 -0.02396 0.00000 0.11306 0.16240 0.00730
48 6D-2 0.00000 0.00586 0.00000 0.00000 0.00000
49 3 H 1S -0.19759 0.00000 0.73440 -0.94649 -0.84646
50 2S 0.06099 0.00000 -0.08590 0.43231 3.57209
51 3S -0.01211 0.00000 0.54595 -0.52944 0.70912
52 4PX 0.00000 -0.01438 0.00000 0.00000 0.00000
53 4PY 0.02920 0.00000 0.01089 0.02861 -0.05241
54 4PZ 0.02068 0.00000 0.00445 0.01420 -0.05275
55 5PX 0.00000 0.17396 0.00000 0.00000 0.00000
56 5PY -0.04209 0.00000 0.34784 -0.23543 1.39989
57 5PZ -0.16603 0.00000 0.22793 -0.12983 0.75172
58 6D 0 -0.01374 0.00000 -0.03915 -0.00341 -0.01422
59 6D+1 0.00000 -0.00977 0.00000 0.00000 0.00000
60 6D-1 0.04747 0.00000 0.20634 -0.10376 -0.03229
61 6D+2 -0.02396 0.00000 -0.11306 0.16240 -0.00730
62 6D-2 0.00000 -0.00586 0.00000 0.00000 0.00000
46 47 48 49 50
(A1)--V (A2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 3.41546 3.48343 3.53291 3.60202 3.60851
1 1 Si 1S 0.04572 0.00000 0.00000 0.01289 0.00000
2 2S 2.17120 0.00000 0.00000 0.71266 0.00000
3 3S 5.07812 0.00000 0.00000 1.61587 0.00000
4 4S -3.11905 0.00000 0.00000 -1.03417 0.00000
5 5S 0.25145 0.00000 0.00000 0.23577 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01106
7 6PY 0.00000 0.00000 0.03882 0.00000 0.00000
8 6PZ -0.41106 0.00000 0.00000 -0.14621 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.11508
10 7PY 0.00000 0.00000 0.10632 0.00000 0.00000
11 7PZ -2.20231 0.00000 0.00000 -0.76307 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.04088
13 8PY 0.00000 0.00000 -0.06929 0.00000 0.00000
14 8PZ 0.85363 0.00000 0.00000 0.30837 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.05281
16 9PY 0.00000 0.00000 0.07326 0.00000 0.00000
17 9PZ -0.28317 0.00000 0.00000 -0.11376 0.00000
18 10D 0 -0.16178 0.00000 0.00000 -0.16679 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.06360
20 10D-1 0.00000 0.00000 -0.02067 0.00000 0.00000
21 10D+2 -1.13116 0.00000 0.00000 -0.37629 0.00000
22 10D-2 0.00000 -0.01386 0.00000 0.00000 0.00000
23 11D 0 -0.18518 0.00000 0.00000 -0.00387 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.10128
25 11D-1 0.00000 0.00000 -0.04499 0.00000 0.00000
26 11D+2 -0.71885 0.00000 0.00000 -0.13232 0.00000
27 11D-2 0.00000 -0.08118 0.00000 0.00000 0.00000
28 12F 0 0.44622 0.00000 0.00000 0.38245 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.20790
30 12F-1 0.00000 0.00000 0.13037 0.00000 0.00000
31 12F+2 0.80704 0.00000 0.00000 0.31011 0.00000
32 12F-2 0.00000 -0.11071 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.05759
34 12F-3 0.00000 0.00000 -0.19395 0.00000 0.00000
35 2 H 1S 0.45104 0.00000 -0.09724 0.01583 0.00000
36 2S -2.70524 0.00000 0.01088 -0.77680 0.00000
37 3S -0.33938 0.00000 -0.09923 -0.21547 0.00000
38 4PX 0.00000 0.06836 0.00000 0.00000 -0.15128
39 4PY -0.14147 0.00000 -0.05954 -0.15307 0.00000
40 4PZ -0.00326 0.00000 0.07280 0.03668 0.00000
41 5PX 0.00000 -0.04421 0.00000 0.00000 0.04779
42 5PY 1.18255 0.00000 0.08141 0.41701 0.00000
43 5PZ -0.69790 0.00000 -0.04323 -0.26338 0.00000
44 6D 0 -0.25341 0.00000 -0.31890 0.49838 0.00000
45 6D+1 0.00000 0.66193 0.00000 0.00000 0.46744
46 6D-1 -0.13542 0.00000 -0.38051 0.18796 0.00000
47 6D+2 -0.05187 0.00000 0.51237 -0.43487 0.00000
48 6D-2 0.00000 0.25683 0.00000 0.00000 0.54392
49 3 H 1S 0.45104 0.00000 0.09724 0.01583 0.00000
50 2S -2.70524 0.00000 -0.01088 -0.77680 0.00000
51 3S -0.33938 0.00000 0.09923 -0.21547 0.00000
52 4PX 0.00000 -0.06836 0.00000 0.00000 -0.15128
53 4PY 0.14147 0.00000 -0.05954 0.15307 0.00000
54 4PZ -0.00326 0.00000 -0.07280 0.03668 0.00000
55 5PX 0.00000 0.04421 0.00000 0.00000 0.04779
56 5PY -1.18255 0.00000 0.08141 -0.41701 0.00000
57 5PZ -0.69790 0.00000 0.04323 -0.26338 0.00000
58 6D 0 -0.25341 0.00000 0.31890 0.49838 0.00000
59 6D+1 0.00000 -0.66193 0.00000 0.00000 0.46744
60 6D-1 0.13542 0.00000 -0.38051 -0.18796 0.00000
61 6D+2 -0.05187 0.00000 -0.51237 -0.43487 0.00000
62 6D-2 0.00000 0.25683 0.00000 0.00000 -0.54392
51 52 53 54 55
(A1)--V (B1)--V (A2)--V (B2)--V (B2)--V
Eigenvalues -- 3.78158 3.82197 3.84654 3.92631 4.17089
1 1 Si 1S 0.01567 0.00000 0.00000 0.00000 0.00000
2 2S 0.57683 0.00000 0.00000 0.00000 0.00000
3 3S 1.42004 0.00000 0.00000 0.00000 0.00000
4 4S -0.83610 0.00000 0.00000 0.00000 0.00000
5 5S -0.06039 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.04719 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.04495 -0.00703
8 6PZ -0.11585 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.34758 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.52859 0.70275
11 7PZ -0.89637 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.14913 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.13399 -0.11034
14 8PZ 0.29816 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.13071 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.14936 -0.32967
17 9PZ 0.09551 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.14129 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.05114 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.10427 0.15020
21 10D+2 -0.37421 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.06671 0.00000 0.00000
23 11D 0 0.28393 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.19045 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.04452 -0.34624
26 11D+2 -0.04621 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.33990 0.00000 0.00000
28 12F 0 0.07533 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.04316 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.29691 -0.25082
31 12F+2 0.32379 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 -0.32846 0.00000 0.00000
33 12F+3 0.00000 0.37667 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.25006 -0.38043
35 2 H 1S 0.15003 0.00000 0.00000 -0.07927 0.10716
36 2S -0.85675 0.00000 0.00000 0.37774 -0.59546
37 3S 0.03274 0.00000 0.00000 -0.13190 0.48297
38 4PX 0.00000 0.51492 -0.56381 0.00000 0.00000
39 4PY 0.27984 0.00000 0.00000 0.28769 0.83636
40 4PZ 0.31130 0.00000 0.00000 0.72752 -0.07763
41 5PX 0.00000 -0.10086 0.14628 0.00000 0.00000
42 5PY 0.19550 0.00000 0.00000 -0.20257 -0.42385
43 5PZ -0.29159 0.00000 0.00000 -0.17868 -0.26949
44 6D 0 0.42086 0.00000 0.00000 0.34549 -0.32491
45 6D+1 0.00000 0.52362 -0.17807 0.00000 0.00000
46 6D-1 -0.36050 0.00000 0.00000 -0.16785 0.22715
47 6D+2 0.33164 0.00000 0.00000 0.04835 0.04943
48 6D-2 0.00000 -0.35231 0.57292 0.00000 0.00000
49 3 H 1S 0.15003 0.00000 0.00000 0.07927 -0.10716
50 2S -0.85675 0.00000 0.00000 -0.37774 0.59546
51 3S 0.03274 0.00000 0.00000 0.13190 -0.48297
52 4PX 0.00000 0.51492 0.56381 0.00000 0.00000
53 4PY -0.27984 0.00000 0.00000 0.28769 0.83636
54 4PZ 0.31130 0.00000 0.00000 -0.72752 0.07763
55 5PX 0.00000 -0.10086 -0.14628 0.00000 0.00000
56 5PY -0.19550 0.00000 0.00000 -0.20257 -0.42385
57 5PZ -0.29159 0.00000 0.00000 0.17868 0.26949
58 6D 0 0.42086 0.00000 0.00000 -0.34549 0.32491
59 6D+1 0.00000 0.52362 0.17807 0.00000 0.00000
60 6D-1 0.36050 0.00000 0.00000 -0.16785 0.22715
61 6D+2 0.33164 0.00000 0.00000 -0.04835 -0.04943
62 6D-2 0.00000 0.35231 0.57292 0.00000 0.00000
56 57 58 59 60
(B1)--V (A1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 4.21007 4.22257 4.24588 4.34497 4.38344
1 1 Si 1S 0.00000 0.02418 0.00000 0.00000 0.02774
2 2S 0.00000 0.47113 0.00000 0.00000 0.61977
3 3S 0.00000 1.37913 0.00000 0.00000 1.71831
4 4S 0.00000 -0.73134 0.00000 0.00000 -0.99198
5 5S 0.00000 -0.47745 0.00000 0.00000 -0.35428
6 6PX -0.04296 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.03181 0.00000
8 6PZ 0.00000 -0.05185 0.00000 0.00000 -0.03887
9 7PX -0.45887 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.02883 0.00000
11 7PZ 0.00000 -0.81714 0.00000 0.00000 -0.50405
12 8PX 0.12965 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.01597 0.00000
14 8PZ 0.00000 0.18344 0.00000 0.00000 0.13220
15 9PX -0.10335 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.06269 0.00000
17 9PZ 0.00000 0.01972 0.00000 0.00000 0.12724
18 10D 0 0.00000 0.21328 0.00000 0.00000 -0.36262
19 10D+1 0.22191 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.35297 0.00000
21 10D+2 0.00000 -0.04192 0.00000 0.00000 -0.50901
22 10D-2 0.00000 0.00000 -0.42046 0.00000 0.00000
23 11D 0 0.00000 0.02027 0.00000 0.00000 -0.22097
24 11D+1 0.14896 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.39876 0.00000
26 11D+2 0.00000 -0.36575 0.00000 0.00000 -0.53705
27 11D-2 0.00000 0.00000 -0.27117 0.00000 0.00000
28 12F 0 0.00000 0.20988 0.00000 0.00000 0.45721
29 12F+1 -0.02877 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.76718 0.00000
31 12F+2 0.00000 0.46301 0.00000 0.00000 0.52052
32 12F-2 0.00000 0.00000 0.43204 0.00000 0.00000
33 12F+3 0.39351 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.14719 0.00000
35 2 H 1S 0.00000 0.07761 0.00000 0.02609 0.03644
36 2S 0.00000 -0.87333 0.00000 -0.36288 -1.13000
37 3S 0.00000 0.31322 0.00000 0.18354 0.28599
38 4PX -0.76559 0.00000 -0.75052 0.00000 0.00000
39 4PY 0.00000 0.19394 0.00000 0.25676 0.86414
40 4PZ 0.00000 -0.88039 0.00000 -0.55833 0.13766
41 5PX 0.79377 0.00000 0.84306 0.00000 0.00000
42 5PY 0.00000 0.31363 0.00000 0.16573 -0.28248
43 5PZ 0.00000 0.49410 0.00000 0.74124 -0.55727
44 6D 0 0.00000 0.21039 0.00000 0.59098 -0.13170
45 6D+1 0.30726 0.00000 0.24837 0.00000 0.00000
46 6D-1 0.00000 0.01389 0.00000 -0.23518 0.34696
47 6D+2 0.00000 0.19068 0.00000 0.30668 -0.14637
48 6D-2 -0.42678 0.00000 -0.49889 0.00000 0.00000
49 3 H 1S 0.00000 0.07761 0.00000 -0.02609 0.03644
50 2S 0.00000 -0.87333 0.00000 0.36288 -1.13000
51 3S 0.00000 0.31322 0.00000 -0.18354 0.28599
52 4PX -0.76559 0.00000 0.75052 0.00000 0.00000
53 4PY 0.00000 -0.19394 0.00000 0.25676 -0.86414
54 4PZ 0.00000 -0.88039 0.00000 0.55833 0.13766
55 5PX 0.79377 0.00000 -0.84306 0.00000 0.00000
56 5PY 0.00000 -0.31363 0.00000 0.16573 0.28248
57 5PZ 0.00000 0.49410 0.00000 -0.74124 -0.55727
58 6D 0 0.00000 0.21039 0.00000 -0.59098 -0.13170
59 6D+1 0.30726 0.00000 -0.24837 0.00000 0.00000
60 6D-1 0.00000 -0.01389 0.00000 -0.23518 -0.34696
61 6D+2 0.00000 0.19068 0.00000 -0.30668 -0.14637
62 6D-2 0.42678 0.00000 -0.49889 0.00000 0.00000
61 62
(B2)--V (A1)--V
Eigenvalues -- 4.94603 4.97214
1 1 Si 1S 0.00000 0.09496
2 2S 0.00000 1.49041
3 3S 0.00000 5.23962
4 4S 0.00000 -1.55494
5 5S 0.00000 1.15916
6 6PX 0.00000 0.00000
7 6PY 0.00207 0.00000
8 6PZ 0.00000 -0.06716
9 7PX 0.00000 0.00000
10 7PY 3.72775 0.00000
11 7PZ 0.00000 -2.70742
12 8PX 0.00000 0.00000
13 8PY 0.11027 0.00000
14 8PZ 0.00000 0.08071
15 9PX 0.00000 0.00000
16 9PY 0.89373 0.00000
17 9PZ 0.00000 -0.49807
18 10D 0 0.00000 -0.24659
19 10D+1 0.00000 0.00000
20 10D-1 -1.23098 0.00000
21 10D+2 0.00000 -1.23548
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 -0.24241
24 11D+1 0.00000 0.00000
25 11D-1 -1.48565 0.00000
26 11D+2 0.00000 -1.41430
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.63328
29 12F+1 0.00000 0.00000
30 12F-1 0.26790 0.00000
31 12F+2 0.00000 1.03091
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000
34 12F-3 -0.53413 0.00000
35 2 H 1S 0.64845 0.65495
36 2S -3.06305 -3.62574
37 3S -0.84838 -0.79139
38 4PX 0.00000 0.00000
39 4PY -0.29419 -0.31607
40 4PZ 0.18868 0.20900
41 5PX 0.00000 0.00000
42 5PY 1.84310 2.05406
43 5PZ -1.02654 -1.29373
44 6D 0 0.14080 0.11611
45 6D+1 0.00000 0.00000
46 6D-1 0.69870 0.73066
47 6D+2 0.63811 0.56670
48 6D-2 0.00000 0.00000
49 3 H 1S -0.64845 0.65495
50 2S 3.06305 -3.62574
51 3S 0.84838 -0.79139
52 4PX 0.00000 0.00000
53 4PY -0.29419 0.31607
54 4PZ -0.18868 0.20900
55 5PX 0.00000 0.00000
56 5PY 1.84310 -2.05406
57 5PZ 1.02654 -1.29373
58 6D 0 -0.14080 0.11611
59 6D+1 0.00000 0.00000
60 6D-1 0.69870 -0.73066
61 6D+2 -0.63811 0.56670
62 6D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07960
2 2S -0.29125 1.06871
3 3S 0.03885 -0.14801 0.30270
4 4S -0.01004 0.03295 0.03917 0.00781
5 5S 0.02015 -0.07865 0.18976 0.02601 0.15554
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00274 0.01002 -0.02873 -0.00415 -0.04824
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00984 -0.03669 0.09903 0.01505 0.14566
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00088 -0.00330 0.00960 0.00154 0.01490
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00772 -0.02901 0.07348 0.01080 0.09398
18 10D 0 0.00082 -0.00305 0.00801 0.00120 0.01128
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00137 -0.00504 0.01466 0.00230 0.02411
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00041 -0.00150 0.00458 0.00072 0.00722
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00016 0.00089 0.00137 0.00049 0.01301
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00036 -0.00143 0.00250 0.00028 -0.00033
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00081 -0.00320 0.00622 0.00075 0.00153
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00335 -0.01339 0.02591 0.00289 -0.00548
36 2S 0.00491 -0.01966 0.04031 0.00453 -0.01003
37 3S -0.00007 0.00009 -0.00645 -0.00150 -0.03009
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00026 0.00102 -0.00221 -0.00027 -0.00046
40 4PZ 0.00021 -0.00081 0.00180 0.00023 0.00087
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00040 0.00149 -0.00405 -0.00052 -0.00117
43 5PZ 0.00049 -0.00183 0.00504 0.00071 0.00438
44 6D 0 0.00000 -0.00002 0.00006 0.00001 0.00022
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00008 0.00026 -0.00088 -0.00012 -0.00051
47 6D+2 -0.00007 0.00023 -0.00066 -0.00008 -0.00008
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00335 -0.01339 0.02591 0.00289 -0.00548
50 2S 0.00491 -0.01966 0.04031 0.00453 -0.01003
51 3S -0.00007 0.00009 -0.00645 -0.00150 -0.03009
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00026 -0.00102 0.00221 0.00027 0.00046
54 4PZ 0.00021 -0.00081 0.00180 0.00023 0.00087
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00040 -0.00149 0.00405 0.00052 0.00117
57 5PZ 0.00049 -0.00183 0.00504 0.00071 0.00438
58 6D 0 0.00000 -0.00002 0.00006 0.00001 0.00022
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00008 -0.00026 0.00088 0.00012 0.00051
61 6D+2 -0.00007 0.00023 -0.00066 -0.00008 -0.00008
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.88523
7 6PY 0.00000 0.87025
8 6PZ 0.00000 0.00000 0.87637
9 7PX -0.10168 0.00000 0.00000 0.29480
10 7PY 0.00000 -0.05020 0.00000 0.00000 0.12253
11 7PZ 0.00000 0.00000 -0.07760 0.00000 0.00000
12 8PX 0.11059 0.00000 0.00000 0.03293 0.00000
13 8PY 0.00000 0.11600 0.00000 0.00000 0.01396
14 8PZ 0.00000 0.00000 0.11419 0.00000 0.00000
15 9PX -0.09809 0.00000 0.00000 0.27760 0.00000
16 9PY 0.00000 -0.01896 0.00000 0.00000 0.04394
17 9PZ 0.00000 0.00000 -0.04753 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00610 0.00000 0.00000
19 10D+1 -0.00936 0.00000 0.00000 0.02657 0.00000
20 10D-1 0.00000 0.00893 0.00000 0.00000 -0.01999
21 10D+2 0.00000 0.00000 -0.01418 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00375 0.00000 0.00000
24 11D+1 -0.00415 0.00000 0.00000 0.01255 0.00000
25 11D-1 0.00000 0.01044 0.00000 0.00000 -0.02298
26 11D+2 0.00000 0.00000 -0.01051 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00147 0.00000 0.00000
29 12F+1 -0.00036 0.00000 0.00000 0.00109 0.00000
30 12F-1 0.00000 -0.00092 0.00000 0.00000 0.00208
31 12F+2 0.00000 0.00000 0.00156 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 -0.00171 0.00000 0.00000 0.00508 0.00000
34 12F-3 0.00000 0.00234 0.00000 0.00000 -0.00496
35 2 H 1S 0.00000 -0.01933 0.01539 0.00000 0.04757
36 2S 0.00000 -0.03135 0.02518 0.00000 0.07844
37 3S 0.00000 -0.01930 0.02240 0.00000 0.04646
38 4PX -0.00071 0.00000 0.00000 0.00222 0.00000
39 4PY 0.00000 0.00060 -0.00038 0.00000 -0.00196
40 4PZ 0.00000 -0.00038 0.00001 0.00000 0.00136
41 5PX -0.00281 0.00000 0.00000 0.00850 0.00000
42 5PY 0.00000 -0.00025 -0.00037 0.00000 -0.00119
43 5PZ 0.00000 -0.00031 -0.00159 0.00000 0.00190
44 6D 0 0.00000 -0.00004 -0.00009 0.00000 0.00011
45 6D+1 -0.00013 0.00000 0.00000 0.00053 0.00000
46 6D-1 0.00000 0.00018 0.00003 0.00000 -0.00065
47 6D+2 0.00000 0.00004 -0.00016 0.00000 -0.00026
48 6D-2 0.00023 0.00000 0.00000 -0.00090 0.00000
49 3 H 1S 0.00000 0.01933 0.01539 0.00000 -0.04757
50 2S 0.00000 0.03135 0.02518 0.00000 -0.07844
51 3S 0.00000 0.01930 0.02240 0.00000 -0.04646
52 4PX -0.00071 0.00000 0.00000 0.00222 0.00000
53 4PY 0.00000 0.00060 0.00038 0.00000 -0.00196
54 4PZ 0.00000 0.00038 0.00001 0.00000 -0.00136
55 5PX -0.00281 0.00000 0.00000 0.00850 0.00000
56 5PY 0.00000 -0.00025 0.00037 0.00000 -0.00119
57 5PZ 0.00000 0.00031 -0.00159 0.00000 -0.00190
58 6D 0 0.00000 0.00004 -0.00009 0.00000 -0.00011
59 6D+1 -0.00013 0.00000 0.00000 0.00053 0.00000
60 6D-1 0.00000 0.00018 -0.00003 0.00000 -0.00065
61 6D+2 0.00000 -0.00004 -0.00016 0.00000 0.00026
62 6D-2 -0.00023 0.00000 0.00000 0.00090 0.00000
11 12 13 14 15
11 7PZ 0.22376
12 8PX 0.00000 0.02117
13 8PY 0.00000 0.00000 0.01903
14 8PZ 0.02364 0.00000 0.00000 0.02014
15 9PX 0.00000 0.03067 0.00000 0.00000 0.26141
16 9PY 0.00000 0.00000 0.00487 0.00000 0.00000
17 9PZ 0.13375 0.00000 0.00000 0.01387 0.00000
18 10D 0 0.01694 0.00000 0.00000 0.00175 0.00000
19 10D+1 0.00000 0.00294 0.00000 0.00000 0.02502
20 10D-1 0.00000 0.00000 -0.00217 0.00000 0.00000
21 10D+2 0.03895 0.00000 0.00000 0.00403 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01145 0.00000 0.00000 0.00125 0.00000
24 11D+1 0.00000 0.00143 0.00000 0.00000 0.01182
25 11D-1 0.00000 0.00000 -0.00247 0.00000 0.00000
26 11D+2 0.02827 0.00000 0.00000 0.00296 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00354 0.00000 0.00000 -0.00037 0.00000
29 12F+1 0.00000 0.00012 0.00000 0.00000 0.00102
30 12F-1 0.00000 0.00000 0.00023 0.00000 0.00000
31 12F+2 -0.00340 0.00000 0.00000 -0.00035 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00057 0.00000 0.00000 0.00479
34 12F-3 0.00000 0.00000 -0.00052 0.00000 0.00000
35 2 H 1S -0.04131 0.00000 0.00544 -0.00450 0.00000
36 2S -0.06773 0.00000 0.00905 -0.00737 0.00000
37 3S -0.06175 0.00000 0.00525 -0.00652 0.00000
38 4PX 0.00000 0.00026 0.00000 0.00000 0.00209
39 4PY 0.00139 0.00000 -0.00025 0.00018 0.00000
40 4PZ 0.00001 0.00000 0.00018 -0.00001 0.00000
41 5PX 0.00000 0.00097 0.00000 0.00000 0.00800
42 5PY 0.00182 0.00000 -0.00024 0.00026 0.00000
43 5PZ 0.00443 0.00000 0.00028 0.00044 0.00000
44 6D 0 0.00043 0.00000 0.00001 0.00006 0.00000
45 6D+1 0.00000 0.00007 0.00000 0.00000 0.00050
46 6D-1 -0.00020 0.00000 -0.00009 -0.00002 0.00000
47 6D+2 0.00054 0.00000 -0.00004 0.00007 0.00000
48 6D-2 0.00000 -0.00011 0.00000 0.00000 -0.00084
49 3 H 1S -0.04131 0.00000 -0.00544 -0.00450 0.00000
50 2S -0.06773 0.00000 -0.00905 -0.00737 0.00000
51 3S -0.06175 0.00000 -0.00525 -0.00652 0.00000
52 4PX 0.00000 0.00026 0.00000 0.00000 0.00209
53 4PY -0.00139 0.00000 -0.00025 -0.00018 0.00000
54 4PZ 0.00001 0.00000 -0.00018 -0.00001 0.00000
55 5PX 0.00000 0.00097 0.00000 0.00000 0.00800
56 5PY -0.00182 0.00000 -0.00024 -0.00026 0.00000
57 5PZ 0.00443 0.00000 -0.00028 0.00044 0.00000
58 6D 0 0.00043 0.00000 -0.00001 0.00006 0.00000
59 6D+1 0.00000 0.00007 0.00000 0.00000 0.00050
60 6D-1 0.00020 0.00000 -0.00009 0.00002 0.00000
61 6D+2 0.00054 0.00000 0.00004 0.00007 0.00000
62 6D-2 0.00000 0.00011 0.00000 0.00000 0.00084
16 17 18 19 20
16 9PY 0.01576
17 9PZ 0.00000 0.08073
18 10D 0 0.00000 0.01015 0.00128
19 10D+1 0.00000 0.00000 0.00000 0.00240
20 10D-1 -0.00717 0.00000 0.00000 0.00000 0.00326
21 10D+2 0.00000 0.02314 0.00294 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00682 0.00087 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00113 0.00000
25 11D-1 -0.00824 0.00000 0.00000 0.00000 0.00375
26 11D+2 0.00000 0.01628 0.00212 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.00189 -0.00026 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00010 0.00000
30 12F-1 0.00075 0.00000 0.00000 0.00000 -0.00034
31 12F+2 0.00000 -0.00161 -0.00024 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00046 0.00000
34 12F-3 -0.00178 0.00000 0.00000 0.00000 0.00081
35 2 H 1S 0.01706 -0.02225 -0.00304 0.00000 -0.00776
36 2S 0.02813 -0.03660 -0.00499 0.00000 -0.01280
37 3S 0.01666 -0.03576 -0.00463 0.00000 -0.00758
38 4PX 0.00000 0.00000 0.00000 0.00020 0.00000
39 4PY -0.00070 0.00067 0.00010 0.00000 0.00032
40 4PZ 0.00049 0.00010 0.00000 0.00000 -0.00022
41 5PX 0.00000 0.00000 0.00000 0.00077 0.00000
42 5PY -0.00042 0.00082 0.00013 0.00000 0.00019
43 5PZ 0.00068 0.00282 0.00034 0.00000 -0.00031
44 6D 0 0.00004 0.00025 0.00003 0.00000 -0.00002
45 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
46 6D-1 -0.00023 -0.00016 -0.00002 0.00000 0.00011
47 6D+2 -0.00009 0.00027 0.00004 0.00000 0.00004
48 6D-2 0.00000 0.00000 0.00000 -0.00008 0.00000
49 3 H 1S -0.01706 -0.02225 -0.00304 0.00000 0.00776
50 2S -0.02813 -0.03660 -0.00499 0.00000 0.01280
51 3S -0.01666 -0.03576 -0.00463 0.00000 0.00758
52 4PX 0.00000 0.00000 0.00000 0.00020 0.00000
53 4PY -0.00070 -0.00067 -0.00010 0.00000 0.00032
54 4PZ -0.00049 0.00010 0.00000 0.00000 0.00022
55 5PX 0.00000 0.00000 0.00000 0.00077 0.00000
56 5PY -0.00042 -0.00082 -0.00013 0.00000 0.00019
57 5PZ -0.00068 0.00282 0.00034 0.00000 0.00031
58 6D 0 -0.00004 0.00025 0.00003 0.00000 0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
60 6D-1 -0.00023 0.00016 0.00002 0.00000 0.00011
61 6D+2 0.00009 0.00027 0.00004 0.00000 -0.00004
62 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
21 22 23 24 25
21 10D+2 0.00681
22 10D-2 0.00000 0.00000
23 11D 0 0.00200 0.00000 0.00059
24 11D+1 0.00000 0.00000 0.00000 0.00053
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00431
26 11D+2 0.00503 0.00000 0.00147 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00066 0.00000 -0.00019 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00005 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00039
31 12F+2 -0.00067 0.00000 -0.00019 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00022 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00093
35 2 H 1S -0.00763 0.00000 -0.00220 0.00000 -0.00892
36 2S -0.01249 0.00000 -0.00360 0.00000 -0.01471
37 3S -0.01096 0.00000 -0.00320 0.00000 -0.00871
38 4PX 0.00000 0.00000 0.00000 0.00009 0.00000
39 4PY 0.00027 0.00000 0.00008 0.00000 0.00037
40 4PZ -0.00002 0.00000 0.00000 0.00000 -0.00025
41 5PX 0.00000 0.00000 0.00000 0.00036 0.00000
42 5PY 0.00036 0.00000 0.00010 0.00000 0.00022
43 5PZ 0.00074 0.00000 0.00022 0.00000 -0.00036
44 6D 0 0.00008 0.00000 0.00002 0.00000 -0.00002
45 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
46 6D-1 -0.00003 0.00000 -0.00001 0.00000 0.00012
47 6D+2 0.00010 0.00000 0.00003 0.00000 0.00005
48 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
49 3 H 1S -0.00763 0.00000 -0.00220 0.00000 0.00892
50 2S -0.01249 0.00000 -0.00360 0.00000 0.01471
51 3S -0.01096 0.00000 -0.00320 0.00000 0.00871
52 4PX 0.00000 0.00000 0.00000 0.00009 0.00000
53 4PY -0.00027 0.00000 -0.00008 0.00000 0.00037
54 4PZ -0.00002 0.00000 0.00000 0.00000 0.00025
55 5PX 0.00000 0.00000 0.00000 0.00036 0.00000
56 5PY -0.00036 0.00000 -0.00010 0.00000 0.00022
57 5PZ 0.00074 0.00000 0.00022 0.00000 0.00036
58 6D 0 0.00008 0.00000 0.00002 0.00000 0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
60 6D-1 0.00003 0.00000 0.00001 0.00000 0.00012
61 6D+2 0.00010 0.00000 0.00003 0.00000 -0.00005
62 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
26 27 28 29 30
26 11D+2 0.00405
27 11D-2 0.00000 0.00000
28 12F 0 -0.00062 0.00000 0.00012
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00004
31 12F+2 -0.00076 0.00000 0.00018 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00002 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00008
35 2 H 1S -0.00712 0.00000 0.00135 0.00000 0.00081
36 2S -0.01158 0.00000 0.00218 0.00000 0.00133
37 3S -0.00870 0.00000 0.00131 0.00000 0.00079
38 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
39 4PY 0.00030 0.00000 -0.00007 0.00000 -0.00003
40 4PZ -0.00008 0.00000 0.00003 0.00000 0.00002
41 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
42 5PY 0.00044 0.00000 -0.00010 0.00000 -0.00002
43 5PZ 0.00043 0.00000 -0.00002 0.00000 0.00003
44 6D 0 0.00006 0.00000 -0.00001 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00001 0.00000 -0.00001 0.00000 -0.00001
47 6D+2 0.00011 0.00000 -0.00002 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00712 0.00000 0.00135 0.00000 -0.00081
50 2S -0.01158 0.00000 0.00218 0.00000 -0.00133
51 3S -0.00870 0.00000 0.00131 0.00000 -0.00079
52 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
53 4PY -0.00030 0.00000 0.00007 0.00000 -0.00003
54 4PZ -0.00008 0.00000 0.00003 0.00000 -0.00002
55 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
56 5PY -0.00044 0.00000 0.00010 0.00000 -0.00002
57 5PZ 0.00043 0.00000 -0.00002 0.00000 -0.00003
58 6D 0 0.00006 0.00000 -0.00001 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 0.00000 0.00001 0.00000 -0.00001
61 6D+2 0.00011 0.00000 -0.00002 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00028
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00009
34 12F-3 0.00000 0.00000 0.00000 0.00020
35 2 H 1S 0.00195 0.00000 0.00000 -0.00193 0.03365
36 2S 0.00313 0.00000 0.00000 -0.00318 0.05497
37 3S 0.00156 0.00000 0.00000 -0.00188 0.03300
38 4PX 0.00000 0.00000 0.00004 0.00000 0.00000
39 4PY -0.00011 0.00000 0.00000 0.00008 -0.00150
40 4PZ 0.00005 0.00000 0.00000 -0.00005 0.00083
41 5PX 0.00000 0.00000 0.00015 0.00000 0.00000
42 5PY -0.00017 0.00000 0.00000 0.00005 -0.00163
43 5PZ 0.00002 0.00000 0.00000 -0.00008 0.00045
44 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00006
45 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
46 6D-1 -0.00002 0.00000 0.00000 0.00003 -0.00035
47 6D+2 -0.00003 0.00000 0.00000 0.00001 -0.00035
48 6D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
49 3 H 1S 0.00195 0.00000 0.00000 0.00193 -0.00329
50 2S 0.00313 0.00000 0.00000 0.00318 -0.00594
51 3S 0.00156 0.00000 0.00000 0.00188 -0.00307
52 4PX 0.00000 0.00000 0.00004 0.00000 0.00000
53 4PY 0.00011 0.00000 0.00000 0.00008 -0.00002
54 4PZ 0.00005 0.00000 0.00000 0.00005 -0.00022
55 5PX 0.00000 0.00000 0.00015 0.00000 0.00000
56 5PY 0.00017 0.00000 0.00000 0.00005 0.00070
57 5PZ 0.00002 0.00000 0.00000 0.00008 -0.00103
58 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00014
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
60 6D-1 0.00002 0.00000 0.00000 0.00003 -0.00015
61 6D+2 -0.00003 0.00000 0.00000 -0.00001 -0.00015
62 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000
36 37 38 39 40
36 2S 0.08983
37 3S 0.05410 0.03634
38 4PX 0.00000 0.00000 0.00002
39 4PY -0.00244 -0.00136 0.00000 0.00007
40 4PZ 0.00135 0.00066 0.00000 -0.00004 0.00003
41 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
42 5PY -0.00263 -0.00134 0.00000 0.00008 -0.00005
43 5PZ 0.00072 -0.00025 0.00000 -0.00004 0.00004
44 6D 0 -0.00010 -0.00009 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00057 -0.00025 0.00000 0.00002 -0.00001
47 6D+2 -0.00057 -0.00032 0.00000 0.00002 -0.00001
48 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
49 3 H 1S -0.00594 -0.00307 0.00000 0.00002 -0.00022
50 2S -0.01060 -0.00537 0.00000 0.00007 -0.00038
51 3S -0.00537 0.00111 0.00000 0.00013 -0.00037
52 4PX 0.00000 0.00000 0.00002 0.00000 0.00000
53 4PY -0.00007 -0.00013 0.00000 -0.00001 0.00000
54 4PZ -0.00038 -0.00037 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
56 5PY 0.00111 0.00044 0.00000 -0.00005 0.00002
57 5PZ -0.00172 -0.00169 0.00000 0.00002 0.00000
58 6D 0 -0.00023 -0.00017 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00026 -0.00024 0.00000 0.00000 0.00000
61 6D+2 -0.00024 -0.00012 0.00000 0.00001 0.00000
62 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00025
42 5PY 0.00000 0.00012
43 5PZ 0.00000 -0.00004 0.00015
44 6D 0 0.00000 0.00000 0.00001 0.00000
45 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00002 -0.00002 0.00000 0.00000
47 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
48 6D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00070 -0.00103 -0.00014 0.00000
50 2S 0.00000 -0.00111 -0.00172 -0.00023 0.00000
51 3S 0.00000 -0.00044 -0.00169 -0.00017 0.00000
52 4PX 0.00006 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00005 -0.00002 -0.00001 0.00000
54 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
55 5PX 0.00025 0.00000 0.00000 0.00000 0.00002
56 5PY 0.00000 -0.00009 0.00000 -0.00001 0.00000
57 5PZ 0.00000 0.00000 0.00009 0.00001 0.00000
58 6D 0 0.00000 0.00001 0.00001 0.00000 0.00000
59 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
62 6D-2 0.00003 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S 0.00015 -0.00015 0.00000 0.03365
50 2S 0.00026 -0.00024 0.00000 0.05497 0.08983
51 3S 0.00024 -0.00012 0.00000 0.03300 0.05410
52 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
53 4PY 0.00000 -0.00001 0.00000 0.00150 0.00244
54 4PZ 0.00000 0.00000 0.00000 0.00083 0.00135
55 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000
56 5PY -0.00001 -0.00002 0.00000 0.00163 0.00263
57 5PZ 0.00000 0.00000 0.00000 0.00045 0.00072
58 6D 0 0.00000 0.00000 0.00000 -0.00006 -0.00010
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00035 0.00057
61 6D+2 0.00000 0.00000 0.00000 -0.00035 -0.00057
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.03634
52 4PX 0.00000 0.00002
53 4PY 0.00136 0.00000 0.00007
54 4PZ 0.00066 0.00000 0.00004 0.00003
55 5PX 0.00000 0.00006 0.00000 0.00000 0.00025
56 5PY 0.00134 0.00000 0.00008 0.00005 0.00000
57 5PZ -0.00025 0.00000 0.00004 0.00004 0.00000
58 6D 0 -0.00009 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
60 6D-1 0.00025 0.00000 0.00002 0.00001 0.00000
61 6D+2 -0.00032 0.00000 -0.00002 -0.00001 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
56 57 58 59 60
56 5PY 0.00012
57 5PZ 0.00004 0.00015
58 6D 0 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00002 0.00002 0.00000 0.00000 0.00001
61 6D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07827
2 2S -0.28617 1.04939
3 3S 0.02647 -0.10086 0.18763
4 4S -0.01180 0.03965 0.02282 0.00548
5 5S 0.00690 -0.02817 0.06658 0.00849 0.02368
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00307 -0.01211 0.02527 0.00353 0.00957
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00677 0.02661 -0.05544 -0.00691 -0.01970
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00084 0.00324 -0.00636 -0.00073 -0.00217
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00249 0.00988 -0.02143 -0.00269 -0.00762
18 10D 0 -0.00045 0.00177 -0.00377 -0.00047 -0.00134
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00147 0.00579 -0.01177 -0.00146 -0.00418
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00043 0.00171 -0.00324 -0.00040 -0.00115
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00204 0.00806 -0.01613 -0.00199 -0.00573
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00054 -0.00213 0.00421 0.00052 0.00150
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00091 -0.00359 0.00718 0.00089 0.00255
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00556 -0.02181 0.04645 0.00581 0.01651
36 2S 0.00858 -0.03362 0.07438 0.00938 0.02644
37 3S 0.00411 -0.01584 0.03241 0.00402 0.01151
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00031 0.00120 -0.00266 -0.00033 -0.00094
40 4PZ 0.00018 -0.00067 0.00147 0.00018 0.00052
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00044 0.00164 -0.00442 -0.00058 -0.00157
43 5PZ 0.00010 -0.00035 0.00143 0.00020 0.00051
44 6D 0 -0.00003 0.00009 -0.00021 -0.00003 -0.00008
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00005 0.00014 -0.00060 -0.00008 -0.00021
47 6D+2 -0.00009 0.00032 -0.00087 -0.00011 -0.00031
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00556 -0.02181 0.04645 0.00581 0.01651
50 2S 0.00858 -0.03362 0.07438 0.00938 0.02644
51 3S 0.00411 -0.01584 0.03241 0.00402 0.01151
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00031 -0.00120 0.00266 0.00033 0.00094
54 4PZ 0.00018 -0.00067 0.00147 0.00018 0.00052
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00044 -0.00164 0.00442 0.00058 0.00157
57 5PZ 0.00010 -0.00035 0.00143 0.00020 0.00051
58 6D 0 -0.00003 0.00009 -0.00021 -0.00003 -0.00008
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00005 -0.00014 0.00060 0.00008 0.00021
61 6D+2 -0.00009 0.00032 -0.00087 -0.00011 -0.00031
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.84837
7 6PY 0.00000 0.87025
8 6PZ 0.00000 0.00000 0.85102
9 7PX 0.00257 0.00000 0.00000 0.00001
10 7PY 0.00000 -0.05020 0.00000 0.00000 0.12253
11 7PZ 0.00000 0.00000 -0.00510 0.00000 0.00000
12 8PX 0.12210 0.00000 0.00000 0.00037 0.00000
13 8PY 0.00000 0.11600 0.00000 0.00000 0.01396
14 8PZ 0.00000 0.00000 0.12167 0.00000 0.00000
15 9PX 0.00008 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.01896 0.00000 0.00000 0.04394
17 9PZ 0.00000 0.00000 -0.00299 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00056 0.00000 0.00000
19 10D+1 0.00003 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00893 0.00000 0.00000 -0.01999
21 10D+2 0.00000 0.00000 -0.00178 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00008 0.00000 0.00000
24 11D+1 0.00029 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.01044 0.00000 0.00000 -0.02298
26 11D+2 0.00000 0.00000 -0.00230 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00067 0.00000 0.00000
29 12F+1 0.00002 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 -0.00092 0.00000 0.00000 0.00208
31 12F+2 0.00000 0.00000 0.00112 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00009 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00234 0.00000 0.00000 -0.00496
35 2 H 1S 0.00000 -0.01933 0.00575 0.00000 0.04757
36 2S 0.00000 -0.03135 0.00919 0.00000 0.07844
37 3S 0.00000 -0.01930 0.00416 0.00000 0.04646
38 4PX 0.00008 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00060 -0.00017 0.00000 -0.00196
40 4PZ 0.00000 -0.00038 0.00016 0.00000 0.00136
41 5PX 0.00019 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 -0.00025 -0.00019 0.00000 -0.00119
43 5PZ 0.00000 -0.00031 0.00011 0.00000 0.00190
44 6D 0 0.00000 -0.00004 0.00004 0.00000 0.00011
45 6D+1 0.00005 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00018 -0.00010 0.00000 -0.00065
47 6D+2 0.00000 0.00004 -0.00007 0.00000 -0.00026
48 6D-2 -0.00008 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.01933 0.00575 0.00000 -0.04757
50 2S 0.00000 0.03135 0.00919 0.00000 -0.07844
51 3S 0.00000 0.01930 0.00416 0.00000 -0.04646
52 4PX 0.00008 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00060 0.00017 0.00000 -0.00196
54 4PZ 0.00000 0.00038 0.00016 0.00000 -0.00136
55 5PX 0.00019 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00025 0.00019 0.00000 -0.00119
57 5PZ 0.00000 0.00031 0.00011 0.00000 -0.00190
58 6D 0 0.00000 0.00004 0.00004 0.00000 -0.00011
59 6D+1 0.00005 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00018 0.00010 0.00000 -0.00065
61 6D+2 0.00000 -0.00004 -0.00007 0.00000 0.00026
62 6D-2 0.00008 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.01640
12 8PX 0.00000 0.01757
13 8PY 0.00000 0.00000 0.01903
14 8PZ 0.00222 0.00000 0.00000 0.01793
15 9PX 0.00000 0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00487 0.00000 0.00000
17 9PZ 0.00634 0.00000 0.00000 0.00071 0.00000
18 10D 0 0.00112 0.00000 0.00000 0.00012 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.00217 0.00000 0.00000
21 10D+2 0.00348 0.00000 0.00000 0.00037 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00096 0.00000 0.00000 0.00016 0.00000
24 11D+1 0.00000 0.00004 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00247 0.00000 0.00000
26 11D+2 0.00477 0.00000 0.00000 0.00053 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00124 0.00000 0.00000 -0.00013 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00023 0.00000 0.00000
31 12F+2 -0.00212 0.00000 0.00000 -0.00022 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00001 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00052 0.00000 0.00000
35 2 H 1S -0.01374 0.00000 0.00544 -0.00165 0.00000
36 2S -0.02200 0.00000 0.00905 -0.00264 0.00000
37 3S -0.00958 0.00000 0.00525 -0.00113 0.00000
38 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
39 4PY 0.00079 0.00000 -0.00025 0.00012 0.00000
40 4PZ -0.00043 0.00000 0.00018 -0.00006 0.00000
41 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
42 5PY 0.00131 0.00000 -0.00024 0.00021 0.00000
43 5PZ -0.00042 0.00000 0.00028 -0.00006 0.00000
44 6D 0 0.00006 0.00000 0.00001 0.00002 0.00000
45 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
46 6D-1 0.00018 0.00000 -0.00009 0.00002 0.00000
47 6D+2 0.00026 0.00000 -0.00004 0.00004 0.00000
48 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
49 3 H 1S -0.01374 0.00000 -0.00544 -0.00165 0.00000
50 2S -0.02200 0.00000 -0.00905 -0.00264 0.00000
51 3S -0.00958 0.00000 -0.00525 -0.00113 0.00000
52 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
53 4PY -0.00079 0.00000 -0.00025 -0.00012 0.00000
54 4PZ -0.00043 0.00000 -0.00018 -0.00006 0.00000
55 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
56 5PY -0.00131 0.00000 -0.00024 -0.00021 0.00000
57 5PZ -0.00042 0.00000 -0.00028 -0.00006 0.00000
58 6D 0 0.00006 0.00000 -0.00001 0.00002 0.00000
59 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
60 6D-1 -0.00018 0.00000 -0.00009 -0.00002 0.00000
61 6D+2 0.00026 0.00000 0.00004 0.00004 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.01576
17 9PZ 0.00000 0.00245
18 10D 0 0.00000 0.00043 0.00008
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.00717 0.00000 0.00000 0.00000 0.00326
21 10D+2 0.00000 0.00134 0.00024 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00037 0.00007 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.00824 0.00000 0.00000 0.00000 0.00375
26 11D+2 0.00000 0.00184 0.00032 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.00048 -0.00008 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00075 0.00000 0.00000 0.00000 -0.00034
31 12F+2 0.00000 -0.00082 -0.00014 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00178 0.00000 0.00000 0.00000 0.00081
35 2 H 1S 0.01706 -0.00531 -0.00093 0.00000 -0.00776
36 2S 0.02813 -0.00850 -0.00150 0.00000 -0.01280
37 3S 0.01666 -0.00370 -0.00065 0.00000 -0.00758
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00070 0.00030 0.00005 0.00000 0.00032
40 4PZ 0.00049 -0.00017 -0.00003 0.00000 -0.00022
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00042 0.00051 0.00009 0.00000 0.00019
43 5PZ 0.00068 -0.00016 -0.00003 0.00000 -0.00031
44 6D 0 0.00004 0.00002 0.00000 0.00000 -0.00002
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00023 0.00007 0.00001 0.00000 0.00011
47 6D+2 -0.00009 0.00010 0.00002 0.00000 0.00004
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.01706 -0.00531 -0.00093 0.00000 0.00776
50 2S -0.02813 -0.00850 -0.00150 0.00000 0.01280
51 3S -0.01666 -0.00370 -0.00065 0.00000 0.00758
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00070 -0.00030 -0.00005 0.00000 0.00032
54 4PZ -0.00049 -0.00017 -0.00003 0.00000 0.00022
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00042 -0.00051 -0.00009 0.00000 0.00019
57 5PZ -0.00068 -0.00016 -0.00003 0.00000 0.00031
58 6D 0 -0.00004 0.00002 0.00000 0.00000 0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00023 -0.00007 -0.00001 0.00000 0.00011
61 6D+2 0.00009 0.00010 0.00002 0.00000 -0.00004
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00074
22 10D-2 0.00000 0.00000
23 11D 0 0.00020 0.00000 0.00006
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00431
26 11D+2 0.00101 0.00000 0.00028 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00026 0.00000 -0.00007 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00039
31 12F+2 -0.00045 0.00000 -0.00012 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00093
35 2 H 1S -0.00292 0.00000 -0.00080 0.00000 -0.00892
36 2S -0.00467 0.00000 -0.00128 0.00000 -0.01471
37 3S -0.00203 0.00000 -0.00056 0.00000 -0.00871
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00017 0.00000 0.00005 0.00000 0.00037
40 4PZ -0.00009 0.00000 -0.00003 0.00000 -0.00025
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00028 0.00000 0.00008 0.00000 0.00022
43 5PZ -0.00009 0.00000 -0.00002 0.00000 -0.00036
44 6D 0 0.00001 0.00000 0.00000 0.00000 -0.00002
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00004 0.00000 0.00001 0.00000 0.00012
47 6D+2 0.00005 0.00000 0.00001 0.00000 0.00005
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00292 0.00000 -0.00080 0.00000 0.00892
50 2S -0.00467 0.00000 -0.00128 0.00000 0.01471
51 3S -0.00203 0.00000 -0.00056 0.00000 0.00871
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00017 0.00000 -0.00005 0.00000 0.00037
54 4PZ -0.00009 0.00000 -0.00003 0.00000 0.00025
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00028 0.00000 -0.00008 0.00000 0.00022
57 5PZ -0.00009 0.00000 -0.00002 0.00000 0.00036
58 6D 0 0.00001 0.00000 0.00000 0.00000 0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00004 0.00000 -0.00001 0.00000 0.00012
61 6D+2 0.00005 0.00000 0.00001 0.00000 -0.00005
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00139
27 11D-2 0.00000 0.00000
28 12F 0 -0.00036 0.00000 0.00009
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00004
31 12F+2 -0.00062 0.00000 0.00016 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00008
35 2 H 1S -0.00400 0.00000 0.00104 0.00000 0.00081
36 2S -0.00640 0.00000 0.00167 0.00000 0.00133
37 3S -0.00279 0.00000 0.00073 0.00000 0.00079
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00023 0.00000 -0.00006 0.00000 -0.00003
40 4PZ -0.00013 0.00000 0.00003 0.00000 0.00002
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00038 0.00000 -0.00010 0.00000 -0.00002
43 5PZ -0.00012 0.00000 0.00003 0.00000 0.00003
44 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00005 0.00000 -0.00001 0.00000 -0.00001
47 6D+2 0.00007 0.00000 -0.00002 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00400 0.00000 0.00104 0.00000 -0.00081
50 2S -0.00640 0.00000 0.00167 0.00000 -0.00133
51 3S -0.00279 0.00000 0.00073 0.00000 -0.00079
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00023 0.00000 0.00006 0.00000 -0.00003
54 4PZ -0.00013 0.00000 0.00003 0.00000 -0.00002
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00038 0.00000 0.00010 0.00000 -0.00002
57 5PZ -0.00012 0.00000 0.00003 0.00000 -0.00003
58 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00005 0.00000 0.00001 0.00000 -0.00001
61 6D+2 0.00007 0.00000 -0.00002 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00027
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00020
35 2 H 1S 0.00178 0.00000 0.00000 -0.00193 0.02998
36 2S 0.00285 0.00000 0.00000 -0.00318 0.04889
37 3S 0.00124 0.00000 0.00000 -0.00188 0.02607
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00010 0.00000 0.00000 0.00008 -0.00142
40 4PZ 0.00006 0.00000 0.00000 -0.00005 0.00089
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00017 0.00000 0.00000 0.00005 -0.00156
43 5PZ 0.00005 0.00000 0.00000 -0.00008 0.00109
44 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00002 0.00000 0.00000 0.00003 -0.00040
47 6D+2 -0.00003 0.00000 0.00000 0.00001 -0.00031
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00178 0.00000 0.00000 0.00193 -0.00696
50 2S 0.00285 0.00000 0.00000 0.00318 -0.01202
51 3S 0.00124 0.00000 0.00000 0.00188 -0.01001
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00010 0.00000 0.00000 0.00008 -0.00010
54 4PZ 0.00006 0.00000 0.00000 0.00005 -0.00016
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00017 0.00000 0.00000 0.00005 0.00064
57 5PZ 0.00005 0.00000 0.00000 0.00008 -0.00038
58 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00009
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00002 0.00000 0.00000 0.00003 -0.00010
61 6D+2 -0.00003 0.00000 0.00000 -0.00001 -0.00012
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.07974
37 3S 0.04260 0.02321
38 4PX 0.00000 0.00000 0.00000
39 4PY -0.00231 -0.00120 0.00000 0.00007
40 4PZ 0.00145 0.00077 0.00000 -0.00004 0.00003
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00252 -0.00121 0.00000 0.00008 -0.00005
43 5PZ 0.00179 0.00097 0.00000 -0.00005 0.00003
44 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00065 -0.00035 0.00000 0.00002 -0.00001
47 6D+2 -0.00051 -0.00025 0.00000 0.00002 -0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.01202 -0.01001 0.00000 0.00010 -0.00016
50 2S -0.02069 -0.01688 0.00000 0.00020 -0.00029
51 3S -0.01688 -0.01201 0.00000 0.00029 -0.00026
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00020 -0.00029 0.00000 -0.00001 0.00000
54 4PZ -0.00029 -0.00026 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00100 0.00032 0.00000 -0.00004 0.00002
57 5PZ -0.00065 -0.00047 0.00000 0.00001 -0.00001
58 6D 0 -0.00015 -0.00008 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00018 -0.00014 0.00000 0.00000 0.00000
61 6D+2 -0.00018 -0.00005 0.00000 0.00001 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00000
42 5PY 0.00000 0.00012
43 5PZ 0.00000 -0.00005 0.00004
44 6D 0 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00002 -0.00001 0.00000 0.00000
47 6D+2 0.00000 0.00002 -0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00064 -0.00038 -0.00009 0.00000
50 2S 0.00000 -0.00100 -0.00065 -0.00015 0.00000
51 3S 0.00000 -0.00032 -0.00047 -0.00008 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00004 -0.00001 0.00000 0.00000
54 4PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00009 0.00002 -0.00001 0.00000
57 5PZ 0.00000 -0.00002 -0.00002 0.00000 0.00000
58 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00001 -0.00001 0.00000 0.00000
61 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S 0.00010 -0.00012 0.00000 0.02998
50 2S 0.00018 -0.00018 0.00000 0.04889 0.07974
51 3S 0.00014 -0.00005 0.00000 0.02607 0.04260
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00001 0.00000 0.00142 0.00231
54 4PZ 0.00000 0.00000 0.00000 0.00089 0.00145
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00001 -0.00002 0.00000 0.00156 0.00252
57 5PZ 0.00001 0.00000 0.00000 0.00109 0.00179
58 6D 0 0.00000 0.00000 0.00000 -0.00001 -0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00040 0.00065
61 6D+2 0.00000 0.00000 0.00000 -0.00031 -0.00051
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.02321
52 4PX 0.00000 0.00000
53 4PY 0.00120 0.00000 0.00007
54 4PZ 0.00077 0.00000 0.00004 0.00003
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00121 0.00000 0.00008 0.00005 0.00000
57 5PZ 0.00097 0.00000 0.00005 0.00003 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00035 0.00000 0.00002 0.00001 0.00000
61 6D+2 -0.00025 0.00000 -0.00002 -0.00001 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00012
57 5PZ 0.00005 0.00004
58 6D 0 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00002 0.00001 0.00000 0.00000 0.00001
61 6D+2 -0.00002 -0.00001 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15787
2 2S -0.15447 2.11810
3 3S -0.00220 -0.03119 0.49033
4 4S -0.00252 0.04802 0.04598 0.01329
5 5S 0.00090 -0.02527 0.22026 0.02110 0.17923
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00011 0.01138 0.00054 0.00194
36 2S 0.00010 -0.00341 0.04295 0.00313 0.00701
37 3S 0.00007 -0.00206 0.01420 0.00091 -0.01288
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 -0.00001 0.00052 0.00005 0.00007
40 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00004
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00001 -0.00038 0.00276 0.00034 0.00054
43 5PZ 0.00001 -0.00016 0.00126 0.00017 0.00058
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00001 0.00009 0.00002 0.00001
47 6D+2 0.00000 -0.00001 0.00008 0.00002 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00011 0.01138 0.00054 0.00194
50 2S 0.00010 -0.00341 0.04295 0.00313 0.00701
51 3S 0.00007 -0.00206 0.01420 0.00091 -0.01288
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00001 0.00052 0.00005 0.00007
54 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00004
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00001 -0.00038 0.00276 0.00034 0.00054
57 5PZ 0.00001 -0.00016 0.00126 0.00017 0.00058
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00001 0.00009 0.00002 0.00001
61 6D+2 0.00000 -0.00001 0.00008 0.00002 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.73360
7 6PY 0.00000 1.74049
8 6PZ 0.00000 0.00000 1.72739
9 7PX -0.01299 0.00000 0.00000 0.29481
10 7PY 0.00000 -0.01316 0.00000 0.00000 0.24506
11 7PZ 0.00000 0.00000 -0.01084 0.00000 0.00000
12 8PX 0.12662 0.00000 0.00000 0.02030 0.00000
13 8PY 0.00000 0.12624 0.00000 0.00000 0.01702
14 8PZ 0.00000 0.00000 0.12834 0.00000 0.00000
15 9PX -0.00496 0.00000 0.00000 0.18724 0.00000
16 9PY 0.00000 -0.00192 0.00000 0.00000 0.05927
17 9PZ 0.00000 0.00000 -0.00256 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00010 -0.00003 0.00000 0.02319
36 2S 0.00000 -0.00210 -0.00068 0.00000 0.06942
37 3S 0.00000 -0.00094 -0.00039 0.00000 0.03186
38 4PX 0.00000 0.00000 0.00000 0.00018 0.00000
39 4PY 0.00000 -0.00001 0.00000 0.00000 0.00048
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00033
41 5PX -0.00005 0.00000 0.00000 0.00242 0.00000
42 5PY 0.00000 0.00003 -0.00003 0.00000 0.00052
43 5PZ 0.00000 -0.00003 0.00001 0.00000 0.00114
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
46 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00011
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00010 0.00000
49 3 H 1S 0.00000 -0.00010 -0.00003 0.00000 0.02319
50 2S 0.00000 -0.00210 -0.00068 0.00000 0.06942
51 3S 0.00000 -0.00094 -0.00039 0.00000 0.03186
52 4PX 0.00000 0.00000 0.00000 0.00018 0.00000
53 4PY 0.00000 -0.00001 0.00000 0.00000 0.00048
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00033
55 5PX -0.00005 0.00000 0.00000 0.00242 0.00000
56 5PY 0.00000 0.00003 -0.00003 0.00000 0.00052
57 5PZ 0.00000 -0.00003 0.00001 0.00000 0.00114
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
60 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00011
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00010 0.00000
11 12 13 14 15
11 7PZ 0.24016
12 8PX 0.00000 0.03874
13 8PY 0.00000 0.00000 0.03805
14 8PZ 0.01576 0.00000 0.00000 0.03807
15 9PX 0.00000 0.00707 0.00000 0.00000 0.26141
16 9PY 0.00000 0.00000 0.00224 0.00000 0.00000
17 9PZ 0.09448 0.00000 0.00000 0.00336 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00800 0.00000 0.00050 0.00017 0.00000
36 2S 0.02366 0.00000 0.00292 0.00096 0.00000
37 3S 0.01458 0.00000 0.00119 0.00051 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
39 4PY 0.00026 0.00000 0.00004 0.00002 0.00000
40 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000
41 5PX 0.00000 0.00010 0.00000 0.00000 0.00232
42 5PY 0.00094 0.00000 0.00010 0.00009 0.00000
43 5PZ 0.00042 0.00000 0.00011 0.00000 0.00000
44 6D 0 0.00004 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
46 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
47 6D+2 0.00006 0.00000 0.00001 0.00001 0.00000
48 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
49 3 H 1S 0.00800 0.00000 0.00050 0.00017 0.00000
50 2S 0.02366 0.00000 0.00292 0.00096 0.00000
51 3S 0.01458 0.00000 0.00119 0.00051 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
53 4PY 0.00026 0.00000 0.00004 0.00002 0.00000
54 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000
55 5PX 0.00000 0.00010 0.00000 0.00000 0.00232
56 5PY 0.00094 0.00000 0.00010 0.00009 0.00000
57 5PZ 0.00042 0.00000 0.00011 0.00000 0.00000
58 6D 0 0.00004 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
60 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
61 6D+2 0.00006 0.00000 0.00001 0.00001 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
16 17 18 19 20
16 9PY 0.03151
17 9PZ 0.00000 0.08318
18 10D 0 0.00000 0.00000 0.00136
19 10D+1 0.00000 0.00000 0.00000 0.00240
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00652
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00056 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00068 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00450
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00762 0.00367 0.00015 0.00000 0.00431
36 2S 0.02623 0.01253 0.00036 0.00000 0.00999
37 3S 0.01773 0.01251 0.00015 0.00000 0.00304
38 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
39 4PY -0.00001 0.00004 -0.00001 0.00000 0.00004
40 4PZ 0.00004 0.00000 0.00000 0.00000 -0.00003
41 5PX 0.00000 0.00000 0.00000 -0.00020 0.00000
42 5PY -0.00006 0.00017 -0.00004 0.00000 0.00003
43 5PZ 0.00018 0.00056 -0.00010 0.00000 -0.00015
44 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
49 3 H 1S 0.00762 0.00367 0.00015 0.00000 0.00431
50 2S 0.02623 0.01253 0.00036 0.00000 0.00999
51 3S 0.01773 0.01251 0.00015 0.00000 0.00304
52 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
53 4PY -0.00001 0.00004 -0.00001 0.00000 0.00004
54 4PZ 0.00004 0.00000 0.00000 0.00000 -0.00003
55 5PX 0.00000 0.00000 0.00000 -0.00020 0.00000
56 5PY -0.00006 0.00017 -0.00004 0.00000 0.00003
57 5PZ 0.00018 0.00056 -0.00010 0.00000 -0.00015
58 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
21 22 23 24 25
21 10D+2 0.00755
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00064
24 11D+1 0.00000 0.00000 0.00000 0.00053
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00863
26 11D+2 0.00363 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00246 0.00000 0.00008 0.00000 0.00327
36 2S 0.00562 0.00000 0.00016 0.00000 0.00673
37 3S 0.00219 0.00000 0.00004 0.00000 0.00123
38 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
39 4PY -0.00001 0.00000 0.00000 0.00000 0.00015
40 4PZ 0.00001 0.00000 0.00000 0.00000 0.00003
41 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
42 5PY -0.00010 0.00000 -0.00002 0.00000 0.00011
43 5PZ -0.00011 0.00000 -0.00004 0.00000 -0.00002
44 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00246 0.00000 0.00008 0.00000 0.00327
50 2S 0.00562 0.00000 0.00016 0.00000 0.00673
51 3S 0.00219 0.00000 0.00004 0.00000 0.00123
52 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
53 4PY -0.00001 0.00000 0.00000 0.00000 0.00015
54 4PZ 0.00001 0.00000 0.00000 0.00000 0.00003
55 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
56 5PY -0.00010 0.00000 -0.00002 0.00000 0.00011
57 5PZ -0.00011 0.00000 -0.00004 0.00000 -0.00002
58 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00544
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00021
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00007
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00171 0.00000 0.00040 0.00000 0.00010
36 2S 0.00345 0.00000 0.00048 0.00000 0.00013
37 3S 0.00068 0.00000 0.00004 0.00000 0.00001
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00006 0.00000 0.00000 0.00000 0.00001
40 4PZ 0.00003 0.00000 0.00000 0.00000 -0.00001
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00006 0.00000 -0.00001 0.00000 0.00001
43 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00002
44 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00171 0.00000 0.00040 0.00000 0.00010
50 2S 0.00345 0.00000 0.00048 0.00000 0.00013
51 3S 0.00068 0.00000 0.00004 0.00000 0.00001
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00006 0.00000 0.00000 0.00000 0.00001
54 4PZ 0.00003 0.00000 0.00000 0.00000 -0.00001
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00006 0.00000 -0.00001 0.00000 0.00001
57 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00002
58 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00056
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00009
34 12F-3 0.00000 0.00000 0.00000 0.00040
35 2 H 1S 0.00105 0.00000 0.00000 0.00075 0.06363
36 2S 0.00126 0.00000 0.00000 0.00092 0.07335
37 3S 0.00010 0.00000 0.00000 0.00009 0.02206
38 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
39 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
41 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000
42 5PY 0.00001 0.00000 0.00000 -0.00001 0.00000
43 5PZ -0.00001 0.00000 0.00000 0.00002 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00105 0.00000 0.00000 0.00075 0.00000
50 2S 0.00126 0.00000 0.00000 0.00092 -0.00003
51 3S 0.00010 0.00000 0.00000 0.00009 -0.00054
52 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
53 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
55 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000
56 5PY 0.00001 0.00000 0.00000 -0.00001 0.00000
57 5PZ -0.00001 0.00000 0.00000 0.00002 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.16956
37 3S 0.07628 0.05955
38 4PX 0.00000 0.00000 0.00002
39 4PY 0.00000 0.00000 0.00000 0.00014
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00005
41 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00010 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00005
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00003 -0.00054 0.00000 0.00000 0.00000
50 2S -0.00070 -0.00285 0.00000 0.00000 0.00000
51 3S -0.00285 -0.00330 0.00000 -0.00001 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00009 0.00011 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00025
42 5PY 0.00000 0.00024
43 5PZ 0.00000 0.00000 0.00020
44 6D 0 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2S 0.00000 0.00009 0.00000 0.00000 0.00000
51 3S 0.00000 0.00011 0.00000 0.00000 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00002 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.00000 0.06363
50 2S 0.00000 0.00000 0.00000 0.07335 0.16956
51 3S 0.00000 0.00000 0.00000 0.02206 0.07628
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.05955
52 4PX 0.00000 0.00002
53 4PY 0.00000 0.00000 0.00014
54 4PZ 0.00000 0.00000 0.00000 0.00005
55 5PX 0.00000 0.00004 0.00000 0.00000 0.00025
56 5PY 0.00000 0.00000 0.00010 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00024
57 5PZ 0.00000 0.00020
58 6D 0 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00001
62 6D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 1.99997 0.99999 0.99998 0.00000
2 2S 1.94287 0.97219 0.97068 0.00151
3 3S 0.87003 0.51169 0.35834 0.15335
4 4S 0.13625 0.07541 0.06083 0.01458
5 5S 0.39085 0.26595 0.12491 0.14104
6 6PX 1.84216 0.92701 0.91516 0.01185
7 6PY 1.84534 0.92267 0.92267 0.00000
8 6PZ 1.84009 0.92421 0.91588 0.00833
9 7PX 0.49482 0.49425 0.00057 0.49368
10 7PY 0.56233 0.28117 0.28117 0.00000
11 7PZ 0.43549 0.39370 0.04179 0.35191
12 8PX 0.19295 0.10870 0.08425 0.02445
13 8PY 0.19334 0.09667 0.09667 0.00000
14 8PZ 0.18904 0.10254 0.08651 0.01603
15 9PX 0.45579 0.45579 0.00001 0.45578
16 9PY 0.19456 0.09728 0.09728 0.00000
17 9PZ 0.23747 0.22218 0.01530 0.20688
18 10D 0 0.00291 0.00254 0.00037 0.00217
19 10D+1 0.00262 0.00262 0.00000 0.00262
20 10D-1 0.04549 0.02274 0.02274 0.00000
21 10D+2 0.03126 0.02487 0.00640 0.01847
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00161 0.00138 0.00023 0.00115
24 11D+1 0.00107 0.00107 0.00000 0.00107
25 11D-1 0.03613 0.01806 0.01806 0.00000
26 11D+2 0.02092 0.01471 0.00621 0.00850
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00205 0.00116 0.00089 0.00027
29 12F+1 0.00001 0.00001 0.00000 0.00001
30 12F-1 0.00052 0.00026 0.00026 0.00000
31 12F+2 0.00544 0.00284 0.00259 0.00025
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 -0.00003 -0.00003 0.00000 -0.00003
34 12F-3 0.00397 0.00199 0.00199 0.00000
35 2 H 1S 0.22951 0.12062 0.10889 0.01173
36 2S 0.52752 0.27404 0.25349 0.02055
37 3S 0.23617 0.11978 0.11639 0.00339
38 4PX 0.00036 0.00036 0.00000 0.00036
39 4PY 0.00192 0.00097 0.00095 0.00002
40 4PZ 0.00079 0.00041 0.00037 0.00004
41 5PX 0.00477 0.00476 0.00001 0.00476
42 5PY 0.00563 0.00281 0.00281 0.00000
43 5PZ 0.00399 0.00299 0.00100 0.00199
44 6D 0 0.00005 0.00004 0.00001 0.00003
45 6D+1 0.00005 0.00005 0.00000 0.00005
46 6D-1 0.00026 0.00014 0.00012 0.00003
47 6D+2 0.00019 0.00010 0.00009 0.00001
48 6D-2 0.00012 0.00012 0.00000 0.00012
49 3 H 1S 0.22951 0.12062 0.10889 0.01173
50 2S 0.52752 0.27404 0.25349 0.02055
51 3S 0.23617 0.11978 0.11639 0.00339
52 4PX 0.00036 0.00036 0.00000 0.00036
53 4PY 0.00192 0.00097 0.00095 0.00002
54 4PZ 0.00079 0.00041 0.00037 0.00004
55 5PX 0.00477 0.00476 0.00001 0.00476
56 5PY 0.00563 0.00281 0.00281 0.00000
57 5PZ 0.00399 0.00299 0.00100 0.00199
58 6D 0 0.00005 0.00004 0.00001 0.00003
59 6D+1 0.00005 0.00005 0.00000 0.00005
60 6D-1 0.00026 0.00014 0.00012 0.00003
61 6D+2 0.00019 0.00010 0.00009 0.00001
62 6D-2 0.00012 0.00012 0.00000 0.00012
Condensed to atoms (all electrons):
1 2 3
1 Si 13.208702 0.384312 0.384312
2 H 0.384312 0.637433 -0.010408
3 H 0.384312 -0.010408 0.637433
Atomic-Atomic Spin Densities.
1 2 3
1 Si 1.961891 -0.024011 -0.024011
2 H -0.024011 0.059279 0.007796
3 H -0.024011 0.007796 0.059279
Mulliken charges and spin densities:
1 2
1 Si 0.022674 1.913870
2 H -0.011337 0.043065
3 H -0.011337 0.043065
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 50.2213
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.1154 Tot= 0.1154
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.5924 YY= -15.3145 ZZ= -15.1090
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.9205 YY= 0.3575 ZZ= 0.5630
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6227 XYY= 0.0000
XXY= 0.0000 XXZ= -0.7847 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.7100 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -33.1043 YYYY= -44.3161 ZZZZ= -32.6276 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.2492 XXZZ= -11.1116 YYZZ= -12.4288
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.017445816410D+01 E-N=-7.119976688247D+02 KE= 2.900087240737D+02
Symmetry A1 KE= 2.385771301311D+02
Symmetry A2 KE= 8.412372963465D-34
Symmetry B1 KE= 2.534194642638D+01
Symmetry B2 KE= 2.608964751616D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.800750 92.241649
2 (A1)--O -6.150341 13.245095
3 (B2)--O -4.261670 12.202841
4 (A1)--O -4.258072 12.194929
5 (B1)--O -4.250244 12.203300
6 (A1)--O -0.727310 1.049869
7 (B2)--O -0.514935 0.841983
8 (A1)--O -0.390467 1.114044
9 (B1)--O -0.304155 0.935347
10 (A1)--V 0.137130 0.609611
11 (B2)--V 0.145665 0.431849
12 (A1)--V 0.250769 0.627157
13 (B2)--V 0.296244 0.643324
14 (A2)--V 0.309476 0.582537
15 (A1)--V 0.310913 0.586658
16 (B1)--V 0.313753 0.583087
17 (A1)--V 0.339412 0.995643
18 (B1)--V 0.359004 1.062509
19 (B2)--V 0.434213 0.963034
20 (A1)--V 0.443494 0.924988
21 (A1)--V 0.593746 1.257135
22 (B2)--V 0.726671 1.376020
23 (B2)--V 0.863097 1.088479
24 (B1)--V 0.939283 1.200030
25 (A2)--V 0.949331 1.183836
26 (A1)--V 1.085124 1.440301
27 (B2)--V 1.138335 1.662798
28 (A1)--V 1.147696 1.696761
29 (A1)--V 1.162213 1.863614
30 (B1)--V 1.163651 1.938195
31 (A2)--V 1.170058 1.944042
32 (B1)--V 1.186792 1.537259
33 (A1)--V 1.280527 1.636015
34 (B2)--V 1.334718 1.782367
35 (A1)--V 1.415875 1.848408
36 (B1)--V 1.452884 1.806141
37 (A2)--V 1.498317 1.788908
38 (B2)--V 1.616534 1.935516
39 (A1)--V 1.662338 3.688352
40 (B2)--V 1.768851 3.118470
41 (A1)--V 2.381333 8.148200
42 (B1)--V 2.469631 8.731469
43 (B2)--V 2.605104 5.757080
44 (A1)--V 2.729772 4.718352
45 (B2)--V 3.184747 7.119076
46 (A1)--V 3.415463 6.935679
47 (A2)--V 3.483429 3.757193
48 (B2)--V 3.532912 3.828483
49 (A1)--V 3.602018 4.266913
50 (B1)--V 3.608507 3.899481
51 (A1)--V 3.781580 4.400809
52 (B1)--V 3.821966 4.270396
53 (A2)--V 3.846542 4.329170
54 (B2)--V 3.926307 4.472036
55 (B2)--V 4.170887 4.771196
56 (B1)--V 4.210070 4.661441
57 (A1)--V 4.222572 4.836238
58 (A2)--V 4.245877 4.687403
59 (B2)--V 4.344972 4.812928
60 (A1)--V 4.383443 5.030035
61 (B2)--V 4.946025 5.670967
62 (A1)--V 4.972139 5.748727
Total kinetic energy from orbitals= 2.920581152480D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 1.05433 -468.50459 -167.17408 -156.27631
2 H(1) 0.01997 44.63585 15.92718 14.88892
3 H(1) 0.01997 44.63585 15.92718 14.88892
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.060055 -1.367833 0.307778
2 Atom -0.006835 0.012733 -0.005898
3 Atom -0.006835 0.012733 -0.005898
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.027923
3 Atom 0.000000 0.000000 0.027923
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.3678 145.105 51.777 48.402 0.0000 1.0000 0.0000
1 Si(29) Bbb 0.3078 -32.650 -11.650 -10.891 0.0000 0.0000 1.0000
Bcc 1.0601 -112.455 -40.127 -37.511 1.0000 0.0000 0.0000
Baa -0.0260 -13.882 -4.953 -4.631 0.0000 0.5846 0.8113
2 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000
Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 -0.5846
Baa -0.0260 -13.882 -4.953 -4.631 0.0000 -0.5846 0.8113
3 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000
Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 0.5846
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 22:42:26 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H2Si1(3)\LOOS\27-Mar-201
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2
\\0,3\Si\X,1,1.\H,1,1.48656291,2,59.20730743\H,1,1.48656291,2,59.20730
743,3,180.,0\\Version=ES64L-G09RevD.01\State=3-B1\HF=-290.0216454\MP2=
-290.1684887\MP3=-290.186055\PUHF=-290.0216454\PMP2-0=-290.1684887\MP4
SDQ=-290.1898741\CCSD=-290.1909446\CCSD(T)=-290.1951458\RMSD=1.420e-09
\PG=C02V [C2(Si1),SGV(H2)]\\@
AN AIRPLANE IS A COLLECTION OF SPARE PARTS
FLYING IN CLOSE FORMATION.
Job cpu time: 0 days 0 hours 0 minutes 41.3 seconds.
File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 22:42:26 2019.
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