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srDFT_G2/G09/Large_core/Molecules/vtz/SiH4.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=SiH4.inp
Output=SiH4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193775.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 06:34:13 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
H 1 R
H 1 R 2 109.47122
H 1 R 2 109.47122 3 120. 0
H 1 R 2 109.47122 3 -120. 0
Variables:
R 1.48242
3 tetrahedral angles replaced.
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
3 tetrahedral angles replaced.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 28 1 1 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 06:34:13 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 0.000000 0.000000 1.482420
3 1 0 1.397639 0.000000 -0.494140
4 1 0 -0.698819 -1.210391 -0.494140
5 1 0 -0.698819 1.210391 -0.494140
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 H 1.482420 0.000000
3 H 1.482420 2.420781 0.000000
4 H 1.482420 2.420781 2.420781 0.000000
5 H 1.482420 2.420781 2.420781 2.420781 0.000000
Stoichiometry H4Si
Framework group TD[O(Si),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 0.855876 0.855876 0.855876
3 1 0 -0.855876 -0.855876 0.855876
4 1 0 -0.855876 0.855876 -0.855876
5 1 0 0.855876 -0.855876 -0.855876
---------------------------------------------------------------------
Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698
Leave Link 202 at Wed Mar 27 06:34:13 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 92 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
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 0.000000000000
0.4387000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.7944000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
0.8561000000D+00 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.7889000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1590000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.4810000000D+00 0.1000000000D+01
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
0.3360000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 1.617370308717 1.617370308717 1.617370308717
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 1.617370308717 1.617370308717 1.617370308717
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 1.617370308717 1.617370308717 1.617370308717
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 1.617370308717 1.617370308717 1.617370308717
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 1.617370308717 1.617370308717 1.617370308717
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 1.617370308717 1.617370308717 1.617370308717
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 49 - 49 -1.617370308717 -1.617370308717 1.617370308717
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 -1.617370308717 -1.617370308717 1.617370308717
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 51 - 51 -1.617370308717 -1.617370308717 1.617370308717
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 52 - 54 -1.617370308717 -1.617370308717 1.617370308717
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 55 - 57 -1.617370308717 -1.617370308717 1.617370308717
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 24 D 1 bf 58 - 62 -1.617370308717 -1.617370308717 1.617370308717
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 25 S 3 bf 63 - 63 -1.617370308717 1.617370308717 -1.617370308717
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 26 S 1 bf 64 - 64 -1.617370308717 1.617370308717 -1.617370308717
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 27 S 1 bf 65 - 65 -1.617370308717 1.617370308717 -1.617370308717
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 66 - 68 -1.617370308717 1.617370308717 -1.617370308717
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 29 P 1 bf 69 - 71 -1.617370308717 1.617370308717 -1.617370308717
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 30 D 1 bf 72 - 76 -1.617370308717 1.617370308717 -1.617370308717
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 31 S 3 bf 77 - 77 1.617370308717 -1.617370308717 -1.617370308717
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 32 S 1 bf 78 - 78 1.617370308717 -1.617370308717 -1.617370308717
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 33 S 1 bf 79 - 79 1.617370308717 -1.617370308717 -1.617370308717
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 34 P 1 bf 80 - 82 1.617370308717 -1.617370308717 -1.617370308717
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 35 P 1 bf 83 - 85 1.617370308717 -1.617370308717 -1.617370308717
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 36 D 1 bf 86 - 90 1.617370308717 -1.617370308717 -1.617370308717
0.1057000000D+01 0.1000000000D+01
There are 27 symmetry adapted cartesian basis functions of A symmetry.
There are 24 symmetry adapted cartesian basis functions of B1 symmetry.
There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
There are 24 symmetry adapted cartesian basis functions of B3 symmetry.
There are 24 symmetry adapted basis functions of A symmetry.
There are 22 symmetry adapted basis functions of B1 symmetry.
There are 22 symmetry adapted basis functions of B2 symmetry.
There are 22 symmetry adapted basis functions of B3 symmetry.
90 basis functions, 163 primitive gaussians, 99 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 21.3018226145 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 90 RedAO= T EigKep= 2.98D-03 NBF= 24 22 22 22
NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 24 22 22 22
Leave Link 302 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 06:34:14 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= -291.042415578391
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
Virtual (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1)
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E)
(A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2)
(T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1)
(T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
(E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1)
(T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2)
(A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Mar 27 06:34:14 2019, MaxMem= 33554432 cpu: 0.3
(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=10546037.
IVT= 50387 IEndB= 50387 NGot= 33554432 MDV= 29296042
LenX= 29296042 LenY= 29285800
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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -291.227855350850
DIIS: error= 4.99D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -291.227855350850 IErMin= 1 ErrMin= 4.99D-02
ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-02 BMatP= 8.51D-02
IDIUse=3 WtCom= 5.01D-01 WtEn= 4.99D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.651 Goal= None Shift= 0.000
GapD= 0.651 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.37D-03 MaxDP=8.55D-02 OVMax= 4.74D-02
Cycle 2 Pass 1 IDiag 1:
E= -291.259785631475 Delta-E= -0.031930280625 Rises=F Damp=F
DIIS: error= 2.81D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -291.259785631475 IErMin= 2 ErrMin= 2.81D-03
ErrMax= 2.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 8.51D-02
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.81D-02
Coeff-Com: -0.477D-02 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.463D-02 0.100D+01
Gap= 0.639 Goal= None Shift= 0.000
RMSDP=3.63D-04 MaxDP=6.43D-03 DE=-3.19D-02 OVMax= 8.26D-03
Cycle 3 Pass 1 IDiag 1:
E= -291.260480358399 Delta-E= -0.000694726924 Rises=F Damp=F
DIIS: error= 9.27D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -291.260480358399 IErMin= 3 ErrMin= 9.27D-04
ErrMax= 9.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 6.29D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.27D-03
Coeff-Com: -0.926D-02-0.963D-01 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.917D-02-0.954D-01 0.110D+01
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=8.63D-05 MaxDP=2.14D-03 DE=-6.95D-04 OVMax= 3.15D-03
Cycle 4 Pass 1 IDiag 1:
E= -291.260541796551 Delta-E= -0.000061438152 Rises=F Damp=F
DIIS: error= 2.41D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -291.260541796551 IErMin= 4 ErrMin= 2.41D-04
ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.69D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
Coeff-Com: 0.279D-02-0.420D-02-0.264D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.278D-02-0.419D-02-0.263D+00 0.126D+01
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=2.60D-05 MaxDP=5.93D-04 DE=-6.14D-05 OVMax= 1.09D-03
Cycle 5 Pass 1 IDiag 1:
E= -291.260546359851 Delta-E= -0.000004563300 Rises=F Damp=F
DIIS: error= 3.11D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -291.260546359851 IErMin= 5 ErrMin= 3.11D-05
ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-08 BMatP= 1.30D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01
Coeff: 0.119D-03 0.420D-02-0.382D-01-0.169D-01 0.105D+01
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=3.96D-06 MaxDP=7.14D-05 DE=-4.56D-06 OVMax= 1.58D-04
Cycle 6 Pass 1 IDiag 1:
E= -291.260546453445 Delta-E= -0.000000093594 Rises=F Damp=F
DIIS: error= 4.00D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -291.260546453445 IErMin= 6 ErrMin= 4.00D-06
ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 3.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01
Coeff: -0.101D-03-0.906D-03 0.164D-01-0.367D-01-0.176D+00 0.120D+01
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=7.69D-07 MaxDP=2.16D-05 DE=-9.36D-08 OVMax= 2.22D-05
Cycle 7 Pass 1 IDiag 1:
E= -291.260546455854 Delta-E= -0.000000002409 Rises=F Damp=F
DIIS: error= 6.20D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -291.260546455854 IErMin= 7 ErrMin= 6.20D-07
ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 8.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00
Coeff-Com: 0.113D+01
Coeff: 0.853D-05 0.112D-04-0.112D-02 0.502D-02-0.751D-02-0.122D+00
Coeff: 0.113D+01
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.19D-07 MaxDP=2.63D-06 DE=-2.41D-09 OVMax= 2.96D-06
Cycle 8 Pass 1 IDiag 1:
E= -291.260546455875 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 4.24D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -291.260546455875 IErMin= 8 ErrMin= 4.24D-08
ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-14 BMatP= 1.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01
Coeff-Com: -0.241D+00 0.122D+01
Coeff: -0.125D-05 0.172D-05 0.157D-03-0.870D-03 0.233D-02 0.201D-01
Coeff: -0.241D+00 0.122D+01
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.38D-08 MaxDP=2.89D-07 DE=-2.15D-11 OVMax= 1.59D-07
Cycle 9 Pass 1 IDiag 1:
E= -291.260546455882 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 2.17D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -291.260546455882 IErMin= 9 ErrMin= 2.17D-09
ErrMax= 2.17D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-16 BMatP= 5.69D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02
Coeff-Com: 0.237D-01-0.160D+00 0.114D+01
Coeff: 0.111D-06-0.623D-06-0.108D-04 0.808D-04-0.319D-03-0.161D-02
Coeff: 0.237D-01-0.160D+00 0.114D+01
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=8.14D-10 MaxDP=1.43D-08 DE=-6.48D-12 OVMax= 8.97D-09
SCF Done: E(ROHF) = -291.260546456 A.U. after 9 cycles
NFock= 9 Conv=0.81D-09 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.912453634942D+02 PE=-7.368004998658D+02 EE= 1.329927673013D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 06:34:15 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 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 3.15D-04
Largest core mixing into a valence orbital is 7.34D-05
Largest valence mixing into a core orbital is 3.15D-04
Largest core mixing into a valence orbital is 7.34D-05
Range of M.O.s used for correlation: 6 90
NBasis= 90 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 85 NOA= 4 NOB= 4 NVA= 81 NVB= 81
**** Warning!!: The largest alpha MO coefficient is 0.12690719D+02
**** Warning!!: The largest beta MO coefficient is 0.12690719D+02
Singles contribution to E2= -0.8430129687D-18
Leave Link 801 at Wed Mar 27 06:34:16 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= 4 LenV= 33137945
LASXX= 294099 LTotXX= 294099 LenRXX= 599356
LTotAB= 305257 MaxLAS= 685440 LenRXY= 0
NonZer= 893455 LenScr= 1966080 LnRSAI= 685440
LnScr1= 1441792 LExtra= 0 Total= 4692668
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 4 LenV= 33137945
LASXX= 294099 LTotXX= 294099 LenRXX= 571464
LTotAB= 277365 MaxLAS= 685440 LenRXY= 0
NonZer= 865563 LenScr= 1769472 LnRSAI= 685440
LnScr1= 1441792 LExtra= 0 Total= 4468168
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(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 = 0.3550788560D-02 E2= -0.7239846271D-02
alpha-beta T2 = 0.5028978504D-01 E2= -0.1287081527D+00
beta-beta T2 = 0.3550788560D-02 E2= -0.7239846271D-02
ANorm= 0.1028295367D+01
E2 = -0.1431878452D+00 EUMP2 = -0.29140373430112D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29126054646D+03 E(PMP2)= -0.29140373430D+03
Leave Link 804 at Wed Mar 27 06:34:18 2019, MaxMem= 33554432 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=10497872.
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= 4095 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.27390592D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.1343216D-02 conv= 1.00D-05.
RLE energy= -0.1403995013
E3= -0.24546871D-01 EROMP3= -0.29142828117D+03
E4(SDQ)= -0.43833637D-02 ROMP4(SDQ)= -0.29143266454D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14034412 E(Corr)= -291.40089058
NORM(A)= 0.10269932D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.5326540D-01 conv= 1.00D-05.
RLE energy= -0.1440863127
DE(Corr)= -0.16443728 E(CORR)= -291.42498374 Delta=-2.41D-02
NORM(A)= 0.10286749D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.2561577D-01 conv= 1.00D-05.
RLE energy= -0.1582938447
DE(Corr)= -0.16535770 E(CORR)= -291.42590415 Delta=-9.20D-04
NORM(A)= 0.10362369D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1610072D-01 conv= 1.00D-05.
RLE energy= -0.1713030851
DE(Corr)= -0.16907737 E(CORR)= -291.42962383 Delta=-3.72D-03
NORM(A)= 0.10446152D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3871993D-02 conv= 1.00D-05.
RLE energy= -0.1712922608
DE(Corr)= -0.17253848 E(CORR)= -291.43308494 Delta=-3.46D-03
NORM(A)= 0.10446990D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3362499D-02 conv= 1.00D-05.
RLE energy= -0.1729886114
DE(Corr)= -0.17254262 E(CORR)= -291.43308907 Delta=-4.13D-06
NORM(A)= 0.10458922D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.7747738D-04 conv= 1.00D-05.
RLE energy= -0.1729766207
DE(Corr)= -0.17298077 E(CORR)= -291.43352723 Delta=-4.38D-04
NORM(A)= 0.10458840D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.6514781D-05 conv= 1.00D-05.
RLE energy= -0.1729777516
DE(Corr)= -0.17297742 E(CORR)= -291.43352388 Delta= 3.35D-06
NORM(A)= 0.10458850D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6971006D-05 conv= 1.00D-05.
RLE energy= -0.1729776606
DE(Corr)= -0.17297766 E(CORR)= -291.43352412 Delta=-2.39D-07
NORM(A)= 0.10458851D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.3967565D-06 conv= 1.00D-05.
RLE energy= -0.1729776908
DE(Corr)= -0.17297768 E(CORR)= -291.43352414 Delta=-1.94D-08
NORM(A)= 0.10458852D+01
CI/CC converged in 10 iterations to DelEn=-1.94D-08 Conv= 1.00D-07 ErrA1= 4.40D-06 Conv= 1.00D-05
Largest amplitude= 2.71D-02
Time for triples= 157.33 seconds.
T4(CCSD)= -0.39184569D-02
T5(CCSD)= 0.92641737D-04
CCSD(T)= -0.29143734995D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 164.0
(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) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E)
(A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2)
(T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1)
(T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
(E) (E) (T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2)
(T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2)
(A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143
Alpha occ. eigenvalues -- -0.73058 -0.48612 -0.48612 -0.48612
Alpha virt. eigenvalues -- 0.15374 0.15374 0.15374 0.17426 0.30543
Alpha virt. eigenvalues -- 0.30543 0.30543 0.33266 0.33266 0.39716
Alpha virt. eigenvalues -- 0.44317 0.44317 0.44317 0.55461 0.73582
Alpha virt. eigenvalues -- 0.73582 0.73582 0.84700 0.84700 0.84700
Alpha virt. eigenvalues -- 1.02322 1.02322 1.02322 1.15072 1.15072
Alpha virt. eigenvalues -- 1.19573 1.19573 1.19573 1.35694 1.35694
Alpha virt. eigenvalues -- 1.38746 1.56938 1.56938 1.56938 1.58231
Alpha virt. eigenvalues -- 1.58231 1.58231 1.59970 1.81749 1.81749
Alpha virt. eigenvalues -- 1.81749 2.64445 2.64445 2.64445 2.85486
Alpha virt. eigenvalues -- 3.11451 3.11451 3.11451 3.44156 3.44156
Alpha virt. eigenvalues -- 3.44156 3.48206 3.48206 3.67787 3.67787
Alpha virt. eigenvalues -- 3.67787 3.86150 3.86905 3.86905 3.86905
Alpha virt. eigenvalues -- 3.90333 3.90333 3.99387 3.99387 3.99387
Alpha virt. eigenvalues -- 4.22728 4.22728 4.22728 4.23511 4.23511
Alpha virt. eigenvalues -- 4.23511 4.46198 4.48240 4.48240 4.53679
Alpha virt. eigenvalues -- 4.53679 4.53679 4.95677 4.95677 4.95677
Alpha virt. eigenvalues -- 6.00397
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -68.77611 -6.12544 -4.23143 -4.23143 -4.23143
1 1 Si 1S 1.00206 -0.26722 0.00000 0.00000 0.00000
2 2S -0.00717 1.00253 0.00000 0.00000 0.00000
3 3S 0.00072 -0.01449 0.00000 0.00000 0.00000
4 4S -0.00121 0.05197 0.00000 0.00000 0.00000
5 5S -0.00043 0.00536 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.92066 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.92066
8 6PZ 0.00000 0.00000 0.00000 0.92066 0.00000
9 7PX 0.00000 0.00000 0.00181 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00181
11 7PZ 0.00000 0.00000 0.00000 0.00181 0.00000
12 8PX 0.00000 0.00000 0.13295 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.13295
14 8PZ 0.00000 0.00000 0.00000 0.13295 0.00000
15 9PX 0.00000 0.00000 -0.00049 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00049
17 9PZ 0.00000 0.00000 0.00000 -0.00049 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 -0.00063
20 10D-1 0.00000 0.00000 -0.00063 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 -0.00063 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 -0.00033
25 11D-1 0.00000 0.00000 -0.00033 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 -0.00033 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00021 0.00000
29 12F+1 0.00000 0.00000 -0.00013 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00013
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00001 -0.00046 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00017 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00017
35 2 H 1S 0.00000 0.00014 0.00061 0.00061 0.00061
36 2S -0.00004 0.00154 0.00126 0.00126 0.00126
37 3S 0.00009 -0.00093 0.00031 0.00031 0.00031
38 4PX 0.00000 -0.00003 -0.00007 -0.00015 -0.00015
39 4PY 0.00000 -0.00003 -0.00015 -0.00015 -0.00007
40 4PZ 0.00000 -0.00003 -0.00015 -0.00007 -0.00015
41 5PX 0.00000 -0.00032 -0.00025 -0.00036 -0.00036
42 5PY 0.00000 -0.00032 -0.00036 -0.00036 -0.00025
43 5PZ 0.00000 -0.00032 -0.00036 -0.00025 -0.00036
44 6D 0 0.00000 0.00000 0.00002 -0.00004 0.00002
45 6D+1 0.00001 0.00008 0.00001 0.00001 0.00005
46 6D-1 0.00001 0.00008 0.00005 0.00001 0.00001
47 6D+2 0.00000 0.00000 -0.00003 0.00000 0.00003
48 6D-2 0.00001 0.00008 0.00001 0.00005 0.00001
49 3 H 1S 0.00000 0.00014 -0.00061 0.00061 -0.00061
50 2S -0.00004 0.00154 -0.00126 0.00126 -0.00126
51 3S 0.00009 -0.00093 -0.00031 0.00031 -0.00031
52 4PX 0.00000 0.00003 -0.00007 0.00015 -0.00015
53 4PY 0.00000 0.00003 -0.00015 0.00015 -0.00007
54 4PZ 0.00000 -0.00003 0.00015 -0.00007 0.00015
55 5PX 0.00000 0.00032 -0.00025 0.00036 -0.00036
56 5PY 0.00000 0.00032 -0.00036 0.00036 -0.00025
57 5PZ 0.00000 -0.00032 0.00036 -0.00025 0.00036
58 6D 0 0.00000 0.00000 -0.00002 -0.00004 -0.00002
59 6D+1 -0.00001 -0.00008 0.00001 -0.00001 0.00005
60 6D-1 -0.00001 -0.00008 0.00005 -0.00001 0.00001
61 6D+2 0.00000 0.00000 0.00003 0.00000 -0.00003
62 6D-2 0.00001 0.00008 -0.00001 0.00005 -0.00001
63 4 H 1S 0.00000 0.00014 -0.00061 -0.00061 0.00061
64 2S -0.00004 0.00154 -0.00126 -0.00126 0.00126
65 3S 0.00009 -0.00093 -0.00031 -0.00031 0.00031
66 4PX 0.00000 0.00003 -0.00007 -0.00015 0.00015
67 4PY 0.00000 -0.00003 0.00015 0.00015 -0.00007
68 4PZ 0.00000 0.00003 -0.00015 -0.00007 0.00015
69 5PX 0.00000 0.00032 -0.00025 -0.00036 0.00036
70 5PY 0.00000 -0.00032 0.00036 0.00036 -0.00025
71 5PZ 0.00000 0.00032 -0.00036 -0.00025 0.00036
72 6D 0 0.00000 0.00000 -0.00002 0.00004 0.00002
73 6D+1 0.00001 0.00008 -0.00001 -0.00001 0.00005
74 6D-1 -0.00001 -0.00008 0.00005 0.00001 -0.00001
75 6D+2 0.00000 0.00000 0.00003 0.00000 0.00003
76 6D-2 -0.00001 -0.00008 0.00001 0.00005 -0.00001
77 5 H 1S 0.00000 0.00014 0.00061 -0.00061 -0.00061
78 2S -0.00004 0.00154 0.00126 -0.00126 -0.00126
79 3S 0.00009 -0.00093 0.00031 -0.00031 -0.00031
80 4PX 0.00000 -0.00003 -0.00007 0.00015 0.00015
81 4PY 0.00000 0.00003 0.00015 -0.00015 -0.00007
82 4PZ 0.00000 0.00003 0.00015 -0.00007 -0.00015
83 5PX 0.00000 -0.00032 -0.00025 0.00036 0.00036
84 5PY 0.00000 0.00032 0.00036 -0.00036 -0.00025
85 5PZ 0.00000 0.00032 0.00036 -0.00025 -0.00036
86 6D 0 0.00000 0.00000 0.00002 0.00004 -0.00002
87 6D+1 -0.00001 -0.00008 -0.00001 0.00001 0.00005
88 6D-1 0.00001 0.00008 0.00005 -0.00001 -0.00001
89 6D+2 0.00000 0.00000 -0.00003 0.00000 -0.00003
90 6D-2 -0.00001 -0.00008 -0.00001 0.00005 0.00001
6 7 8 9 10
(A1)--O (T2)--O (T2)--O (T2)--O (T2)--V
Eigenvalues -- -0.73058 -0.48612 -0.48612 -0.48612 0.15374
1 1 Si 1S 0.05597 0.00000 0.00000 0.00000 0.00000
2 2S -0.22292 0.00000 0.00000 0.00000 0.00000
3 3S 0.44656 0.00000 0.00000 0.00000 0.00000
4 4S 0.05633 0.00000 0.00000 0.00000 0.00000
5 5S 0.13194 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.14424 0.00000
7 6PY 0.00000 0.00000 -0.14424 0.00000 0.00000
8 6PZ 0.00000 -0.14424 0.00000 0.00000 -0.07110
9 7PX 0.00000 0.00000 0.00000 0.34451 0.00000
10 7PY 0.00000 0.00000 0.34451 0.00000 0.00000
11 7PZ 0.00000 0.34451 0.00000 0.00000 0.18212
12 8PX 0.00000 0.00000 0.00000 0.03710 0.00000
13 8PY 0.00000 0.00000 0.03710 0.00000 0.00000
14 8PZ 0.00000 0.03710 0.00000 0.00000 0.02612
15 9PX 0.00000 0.00000 0.00000 0.12944 0.00000
16 9PY 0.00000 0.00000 0.12944 0.00000 0.00000
17 9PZ 0.00000 0.12944 0.00000 0.00000 2.03226
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.07199 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.07199 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.07199 0.00000 0.00000 0.13727
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.07497 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.07497 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.07497 0.00000 0.00000 -0.08201
28 12F 0 0.00000 -0.01993 0.00000 0.00000 -0.02671
29 12F+1 0.00000 0.00000 0.00000 0.01220 0.00000
30 12F-1 0.00000 0.00000 0.01220 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.01924 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 -0.01575 0.00000
34 12F-3 0.00000 0.00000 0.01575 0.00000 0.00000
35 2 H 1S 0.07314 0.09660 0.09660 0.09660 -0.03681
36 2S 0.12021 0.15466 0.15466 0.15466 -0.12298
37 3S 0.04463 0.09837 0.09837 0.09837 -1.08550
38 4PX -0.00332 -0.00303 -0.00303 -0.00173 -0.00685
39 4PY -0.00332 -0.00303 -0.00173 -0.00303 -0.00685
40 4PZ -0.00332 -0.00173 -0.00303 -0.00303 0.00077
41 5PX -0.00670 -0.00384 -0.00384 0.00402 0.02395
42 5PY -0.00670 -0.00384 0.00402 -0.00384 0.02395
43 5PZ -0.00670 0.00402 -0.00384 -0.00384 0.04162
44 6D 0 0.00000 -0.00104 0.00052 0.00052 -0.00236
45 6D+1 0.00161 -0.00005 0.00142 -0.00005 -0.00028
46 6D-1 0.00161 -0.00005 -0.00005 0.00142 -0.00028
47 6D+2 0.00000 0.00000 0.00090 -0.00090 0.00000
48 6D-2 0.00161 0.00142 -0.00005 -0.00005 0.00058
49 3 H 1S 0.07314 0.09660 -0.09660 -0.09660 -0.03681
50 2S 0.12021 0.15466 -0.15466 -0.15466 -0.12298
51 3S 0.04463 0.09837 -0.09837 -0.09837 -1.08550
52 4PX 0.00332 0.00303 -0.00303 -0.00173 0.00685
53 4PY 0.00332 0.00303 -0.00173 -0.00303 0.00685
54 4PZ -0.00332 -0.00173 0.00303 0.00303 0.00077
55 5PX 0.00670 0.00384 -0.00384 0.00402 -0.02395
56 5PY 0.00670 0.00384 0.00402 -0.00384 -0.02395
57 5PZ -0.00670 0.00402 0.00384 0.00384 0.04162
58 6D 0 0.00000 -0.00104 -0.00052 -0.00052 -0.00236
59 6D+1 -0.00161 0.00005 0.00142 -0.00005 0.00028
60 6D-1 -0.00161 0.00005 -0.00005 0.00142 0.00028
61 6D+2 0.00000 0.00000 -0.00090 0.00090 0.00000
62 6D-2 0.00161 0.00142 0.00005 0.00005 0.00058
63 4 H 1S 0.07314 -0.09660 0.09660 -0.09660 0.03681
64 2S 0.12021 -0.15466 0.15466 -0.15466 0.12298
65 3S 0.04463 -0.09837 0.09837 -0.09837 1.08550
66 4PX 0.00332 -0.00303 0.00303 -0.00173 -0.00685
67 4PY -0.00332 0.00303 -0.00173 0.00303 0.00685
68 4PZ 0.00332 -0.00173 0.00303 -0.00303 0.00077
69 5PX 0.00670 -0.00384 0.00384 0.00402 0.02395
70 5PY -0.00670 0.00384 0.00402 0.00384 -0.02395
71 5PZ 0.00670 0.00402 0.00384 -0.00384 0.04162
72 6D 0 0.00000 0.00104 0.00052 -0.00052 0.00236
73 6D+1 0.00161 0.00005 0.00142 0.00005 0.00028
74 6D-1 -0.00161 -0.00005 0.00005 0.00142 -0.00028
75 6D+2 0.00000 0.00000 0.00090 0.00090 0.00000
76 6D-2 -0.00161 0.00142 0.00005 -0.00005 0.00058
77 5 H 1S 0.07314 -0.09660 -0.09660 0.09660 0.03681
78 2S 0.12021 -0.15466 -0.15466 0.15466 0.12298
79 3S 0.04463 -0.09837 -0.09837 0.09837 1.08550
80 4PX -0.00332 0.00303 0.00303 -0.00173 0.00685
81 4PY 0.00332 -0.00303 -0.00173 0.00303 -0.00685
82 4PZ 0.00332 -0.00173 -0.00303 0.00303 0.00077
83 5PX -0.00670 0.00384 0.00384 0.00402 -0.02395
84 5PY 0.00670 -0.00384 0.00402 0.00384 0.02395
85 5PZ 0.00670 0.00402 -0.00384 0.00384 0.04162
86 6D 0 0.00000 0.00104 -0.00052 0.00052 0.00236
87 6D+1 -0.00161 -0.00005 0.00142 0.00005 -0.00028
88 6D-1 0.00161 0.00005 0.00005 0.00142 0.00028
89 6D+2 0.00000 0.00000 -0.00090 -0.00090 0.00000
90 6D-2 -0.00161 0.00142 -0.00005 0.00005 0.00058
11 12 13 14 15
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.15374 0.15374 0.17426 0.30543 0.30543
1 1 Si 1S 0.00000 0.00000 0.04389 0.00000 0.00000
2 2S 0.00000 0.00000 -0.12846 0.00000 0.00000
3 3S 0.00000 0.00000 0.52395 0.00000 0.00000
4 4S 0.00000 0.00000 0.03862 0.00000 0.00000
5 5S 0.00000 0.00000 3.14602 0.00000 0.00000
6 6PX 0.00000 -0.07110 0.00000 0.08876 0.00000
7 6PY -0.07110 0.00000 0.00000 0.00000 0.08876
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.18212 0.00000 -0.79244 0.00000
10 7PY 0.18212 0.00000 0.00000 0.00000 -0.79244
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.02612 0.00000 0.00178 0.00000
13 8PY 0.02612 0.00000 0.00000 0.00000 0.00178
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 2.03226 0.00000 -0.15874 0.00000
16 9PY 2.03226 0.00000 0.00000 0.00000 -0.15874
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 0.13727 0.00000 0.00000 0.00000 -0.28671
20 10D-1 0.00000 0.13727 0.00000 -0.28671 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 -0.08201 0.00000 0.00000 0.00000 -0.07242
25 11D-1 0.00000 -0.08201 0.00000 -0.07242 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 0.01636 0.00000 -0.00341 0.00000
30 12F-1 0.01636 0.00000 0.00000 0.00000 -0.00341
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 -0.02620 0.00000 0.00000
33 12F+3 0.00000 -0.02111 0.00000 0.00440 0.00000
34 12F-3 0.02111 0.00000 0.00000 0.00000 -0.00440
35 2 H 1S -0.03681 -0.03681 -0.03507 -0.01507 -0.01507
36 2S -0.12298 -0.12298 0.11780 -0.28764 -0.28764
37 3S -1.08550 -1.08550 -1.41001 1.06632 1.06632
38 4PX -0.00685 0.00077 -0.00870 0.00958 0.00687
39 4PY 0.00077 -0.00685 -0.00870 0.00687 0.00958
40 4PZ -0.00685 -0.00685 -0.00870 0.00687 0.00687
41 5PX 0.02395 0.04162 0.01971 -0.04700 -0.03235
42 5PY 0.04162 0.02395 0.01971 -0.03235 -0.04700
43 5PZ 0.02395 0.02395 0.01971 -0.03235 -0.03235
44 6D 0 0.00118 0.00118 0.00000 0.00006 0.00006
45 6D+1 0.00058 -0.00028 -0.00075 0.00474 0.00590
46 6D-1 -0.00028 0.00058 -0.00075 0.00590 0.00474
47 6D+2 0.00205 -0.00205 0.00000 -0.00010 0.00010
48 6D-2 -0.00028 -0.00028 -0.00075 0.00474 0.00474
49 3 H 1S 0.03681 0.03681 -0.03507 0.01507 0.01507
50 2S 0.12298 0.12298 0.11780 0.28764 0.28764
51 3S 1.08550 1.08550 -1.41001 -1.06632 -1.06632
52 4PX -0.00685 0.00077 0.00870 0.00958 0.00687
53 4PY 0.00077 -0.00685 0.00870 0.00687 0.00958
54 4PZ 0.00685 0.00685 -0.00870 -0.00687 -0.00687
55 5PX 0.02395 0.04162 -0.01971 -0.04700 -0.03235
56 5PY 0.04162 0.02395 -0.01971 -0.03235 -0.04700
57 5PZ -0.02395 -0.02395 0.01971 0.03235 0.03235
58 6D 0 -0.00118 -0.00118 0.00000 -0.00006 -0.00006
59 6D+1 0.00058 -0.00028 0.00075 0.00474 0.00590
60 6D-1 -0.00028 0.00058 0.00075 0.00590 0.00474
61 6D+2 -0.00205 0.00205 0.00000 0.00010 -0.00010
62 6D-2 0.00028 0.00028 -0.00075 -0.00474 -0.00474
63 4 H 1S -0.03681 0.03681 -0.03507 0.01507 -0.01507
64 2S -0.12298 0.12298 0.11780 0.28764 -0.28764
65 3S -1.08550 1.08550 -1.41001 -1.06632 1.06632
66 4PX 0.00685 0.00077 0.00870 0.00958 -0.00687
67 4PY 0.00077 0.00685 -0.00870 -0.00687 0.00958
68 4PZ 0.00685 -0.00685 0.00870 0.00687 -0.00687
69 5PX -0.02395 0.04162 -0.01971 -0.04700 0.03235
70 5PY 0.04162 -0.02395 0.01971 0.03235 -0.04700
71 5PZ -0.02395 0.02395 -0.01971 -0.03235 0.03235
72 6D 0 0.00118 -0.00118 0.00000 -0.00006 0.00006
73 6D+1 0.00058 0.00028 -0.00075 -0.00474 0.00590
74 6D-1 0.00028 0.00058 0.00075 0.00590 -0.00474
75 6D+2 0.00205 0.00205 0.00000 0.00010 0.00010
76 6D-2 0.00028 -0.00028 0.00075 0.00474 -0.00474
77 5 H 1S 0.03681 -0.03681 -0.03507 -0.01507 0.01507
78 2S 0.12298 -0.12298 0.11780 -0.28764 0.28764
79 3S 1.08550 -1.08550 -1.41001 1.06632 -1.06632
80 4PX 0.00685 0.00077 -0.00870 0.00958 -0.00687
81 4PY 0.00077 0.00685 0.00870 -0.00687 0.00958
82 4PZ -0.00685 0.00685 0.00870 -0.00687 0.00687
83 5PX -0.02395 0.04162 0.01971 -0.04700 0.03235
84 5PY 0.04162 -0.02395 -0.01971 0.03235 -0.04700
85 5PZ 0.02395 -0.02395 -0.01971 0.03235 -0.03235
86 6D 0 -0.00118 0.00118 0.00000 0.00006 -0.00006
87 6D+1 0.00058 0.00028 0.00075 -0.00474 0.00590
88 6D-1 0.00028 0.00058 -0.00075 0.00590 -0.00474
89 6D+2 -0.00205 -0.00205 0.00000 -0.00010 -0.00010
90 6D-2 -0.00028 0.00028 0.00075 -0.00474 0.00474
16 17 18 19 20
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
Eigenvalues -- 0.30543 0.33266 0.33266 0.39716 0.44317
1 1 Si 1S 0.00000 0.00000 0.00000 -0.01587 0.00000
2 2S 0.00000 0.00000 0.00000 -0.13031 0.00000
3 3S 0.00000 0.00000 0.00000 -0.62718 0.00000
4 4S 0.00000 0.00000 0.00000 -0.37028 0.00000
5 5S 0.00000 0.00000 0.00000 5.85231 0.00000
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 0.08876 0.00000 0.00000 0.00000 0.14205
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 -0.79244 0.00000 0.00000 0.00000 -0.14147
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 0.00178 0.00000 0.00000 0.00000 -0.07190
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 -0.15874 0.00000 0.00000 0.00000 3.24995
18 10D 0 0.00000 0.96141 -0.09913 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 0.09913 0.96141 0.00000 0.00000
22 10D-2 -0.28671 0.00000 0.00000 0.00000 1.78742
23 11D 0 0.00000 0.05624 -0.00580 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 0.00580 0.05624 0.00000 0.00000
27 11D-2 -0.07242 0.00000 0.00000 0.00000 0.18078
28 12F 0 0.00557 0.00000 0.00000 0.00000 -0.21907
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 0.27442 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 -0.01507 0.00000 0.00000 -0.04069 0.05791
36 2S -0.28764 0.00000 0.00000 -0.72769 -0.35589
37 3S 1.06632 0.00000 0.00000 -1.18402 -1.90000
38 4PX 0.00687 -0.00304 0.00679 -0.00111 -0.00859
39 4PY 0.00687 -0.00436 -0.00603 -0.00111 -0.00859
40 4PZ 0.00958 0.00740 -0.00076 -0.00111 -0.01137
41 5PX -0.03235 0.00098 -0.00219 0.11198 0.15186
42 5PY -0.03235 0.00140 0.00194 0.11198 0.15186
43 5PZ -0.04700 -0.00238 0.00025 0.11198 0.17406
44 6D 0 -0.00011 0.00403 -0.00042 0.00000 -0.00766
45 6D+1 0.00474 0.00200 0.00276 -0.00830 -0.01060
46 6D-1 0.00474 0.00139 -0.00311 -0.00830 -0.01060
47 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
48 6D-2 0.00590 -0.00339 0.00035 -0.00830 -0.00250
49 3 H 1S -0.01507 0.00000 0.00000 -0.04069 0.05791
50 2S -0.28764 0.00000 0.00000 -0.72769 -0.35589
51 3S 1.06632 0.00000 0.00000 -1.18402 -1.90000
52 4PX -0.00687 0.00304 -0.00679 0.00111 0.00859
53 4PY -0.00687 0.00436 0.00603 0.00111 0.00859
54 4PZ 0.00958 0.00740 -0.00076 -0.00111 -0.01137
55 5PX 0.03235 -0.00098 0.00219 -0.11198 -0.15186
56 5PY 0.03235 -0.00140 -0.00194 -0.11198 -0.15186
57 5PZ -0.04700 -0.00238 0.00025 0.11198 0.17406
58 6D 0 -0.00011 0.00403 -0.00042 0.00000 -0.00766
59 6D+1 -0.00474 -0.00200 -0.00276 0.00830 0.01060
60 6D-1 -0.00474 -0.00139 0.00311 0.00830 0.01060
61 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
62 6D-2 0.00590 -0.00339 0.00035 -0.00830 -0.00250
63 4 H 1S 0.01507 0.00000 0.00000 -0.04069 -0.05791
64 2S 0.28764 0.00000 0.00000 -0.72769 0.35589
65 3S -1.06632 0.00000 0.00000 -1.18402 1.90000
66 4PX 0.00687 0.00304 -0.00679 0.00111 -0.00859
67 4PY -0.00687 -0.00436 -0.00603 -0.00111 0.00859
68 4PZ 0.00958 -0.00740 0.00076 0.00111 -0.01137
69 5PX -0.03235 -0.00098 0.00219 -0.11198 0.15186
70 5PY 0.03235 0.00140 0.00194 0.11198 -0.15186
71 5PZ -0.04700 0.00238 -0.00025 -0.11198 0.17406
72 6D 0 0.00011 0.00403 -0.00042 0.00000 0.00766
73 6D+1 -0.00474 0.00200 0.00276 -0.00830 0.01060
74 6D-1 0.00474 -0.00139 0.00311 0.00830 -0.01060
75 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
76 6D-2 0.00590 0.00339 -0.00035 0.00830 -0.00250
77 5 H 1S 0.01507 0.00000 0.00000 -0.04069 -0.05791
78 2S 0.28764 0.00000 0.00000 -0.72769 0.35589
79 3S -1.06632 0.00000 0.00000 -1.18402 1.90000
80 4PX -0.00687 -0.00304 0.00679 -0.00111 0.00859
81 4PY 0.00687 0.00436 0.00603 0.00111 -0.00859
82 4PZ 0.00958 -0.00740 0.00076 0.00111 -0.01137
83 5PX 0.03235 0.00098 -0.00219 0.11198 -0.15186
84 5PY -0.03235 -0.00140 -0.00194 -0.11198 0.15186
85 5PZ -0.04700 0.00238 -0.00025 -0.11198 0.17406
86 6D 0 0.00011 0.00403 -0.00042 0.00000 0.00766
87 6D+1 0.00474 -0.00200 -0.00276 0.00830 -0.01060
88 6D-1 -0.00474 0.00139 -0.00311 -0.00830 0.01060
89 6D+2 0.00000 0.00042 0.00403 0.00000 0.00000
90 6D-2 0.00590 0.00339 -0.00035 0.00830 -0.00250
21 22 23 24 25
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.44317 0.44317 0.55461 0.73582 0.73582
1 1 Si 1S 0.00000 0.00000 -0.05857 0.00000 0.00000
2 2S 0.00000 0.00000 0.13642 0.00000 0.00000
3 3S 0.00000 0.00000 -0.85160 0.00000 0.00000
4 4S 0.00000 0.00000 -0.50994 0.00000 0.00000
5 5S 0.00000 0.00000 6.97971 0.00000 0.00000
6 6PX 0.00000 0.14205 0.00000 0.00000 -0.10434
7 6PY 0.14205 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.10434 0.00000
9 7PX 0.00000 -0.14147 0.00000 0.00000 1.04642
10 7PY -0.14147 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 1.04642 0.00000
12 8PX 0.00000 -0.07190 0.00000 0.00000 -0.00399
13 8PY -0.07190 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.00399 0.00000
15 9PX 0.00000 3.24995 0.00000 0.00000 0.69644
16 9PY 3.24995 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.69644 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 1.78742 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 1.78742 0.00000 0.00000 1.82644
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 1.82644 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.18078 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.18078 0.00000 0.00000 -0.05369
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.05369 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.02385 0.00000
29 12F+1 0.00000 0.13415 0.00000 0.00000 0.01460
30 12F-1 0.13415 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 0.36408 0.00000 0.00000
33 12F+3 0.00000 -0.17319 0.00000 0.00000 -0.01885
34 12F-3 0.17319 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.05791 0.05791 0.07917 -0.01797 -0.01797
36 2S -0.35589 -0.35589 0.21064 -1.11776 -1.11776
37 3S -1.90000 -1.90000 -2.18575 -0.08810 -0.08810
38 4PX -0.00859 -0.01137 -0.01211 0.00923 -0.00941
39 4PY -0.01137 -0.00859 -0.01211 0.00923 0.00923
40 4PZ -0.00859 -0.00859 -0.01211 -0.00941 0.00923
41 5PX 0.15186 0.17406 0.22153 -0.05143 0.14588
42 5PY 0.17406 0.15186 0.22153 -0.05143 -0.05143
43 5PZ 0.15186 0.15186 0.22153 0.14588 -0.05143
44 6D 0 0.00383 0.00383 0.00000 -0.00430 0.00215
45 6D+1 -0.00250 -0.01060 -0.00977 -0.00759 -0.00759
46 6D-1 -0.01060 -0.00250 -0.00977 -0.00759 0.00429
47 6D+2 0.00663 -0.00663 0.00000 0.00000 -0.00372
48 6D-2 -0.01060 -0.01060 -0.00977 0.00429 -0.00759
49 3 H 1S -0.05791 -0.05791 0.07917 -0.01797 0.01797
50 2S 0.35589 0.35589 0.21064 -1.11776 1.11776
51 3S 1.90000 1.90000 -2.18575 -0.08810 0.08810
52 4PX -0.00859 -0.01137 0.01211 -0.00923 -0.00941
53 4PY -0.01137 -0.00859 0.01211 -0.00923 0.00923
54 4PZ 0.00859 0.00859 -0.01211 -0.00941 -0.00923
55 5PX 0.15186 0.17406 -0.22153 0.05143 0.14588
56 5PY 0.17406 0.15186 -0.22153 0.05143 -0.05143
57 5PZ -0.15186 -0.15186 0.22153 0.14588 0.05143
58 6D 0 -0.00383 -0.00383 0.00000 -0.00430 -0.00215
59 6D+1 -0.00250 -0.01060 0.00977 0.00759 -0.00759
60 6D-1 -0.01060 -0.00250 0.00977 0.00759 0.00429
61 6D+2 -0.00663 0.00663 0.00000 0.00000 0.00372
62 6D-2 0.01060 0.01060 -0.00977 0.00429 0.00759
63 4 H 1S 0.05791 -0.05791 0.07917 0.01797 0.01797
64 2S -0.35589 0.35589 0.21064 1.11776 1.11776
65 3S -1.90000 1.90000 -2.18575 0.08810 0.08810
66 4PX 0.00859 -0.01137 0.01211 0.00923 -0.00941
67 4PY -0.01137 0.00859 -0.01211 -0.00923 -0.00923
68 4PZ 0.00859 -0.00859 0.01211 -0.00941 0.00923
69 5PX -0.15186 0.17406 -0.22153 -0.05143 0.14588
70 5PY 0.17406 -0.15186 0.22153 0.05143 0.05143
71 5PZ -0.15186 0.15186 -0.22153 0.14588 -0.05143
72 6D 0 0.00383 -0.00383 0.00000 0.00430 -0.00215
73 6D+1 -0.00250 0.01060 -0.00977 0.00759 0.00759
74 6D-1 0.01060 -0.00250 0.00977 -0.00759 0.00429
75 6D+2 0.00663 0.00663 0.00000 0.00000 0.00372
76 6D-2 0.01060 -0.01060 0.00977 0.00429 -0.00759
77 5 H 1S -0.05791 0.05791 0.07917 0.01797 -0.01797
78 2S 0.35589 -0.35589 0.21064 1.11776 -1.11776
79 3S 1.90000 -1.90000 -2.18575 0.08810 -0.08810
80 4PX 0.00859 -0.01137 -0.01211 -0.00923 -0.00941
81 4PY -0.01137 0.00859 0.01211 0.00923 -0.00923
82 4PZ -0.00859 0.00859 0.01211 -0.00941 -0.00923
83 5PX -0.15186 0.17406 0.22153 0.05143 0.14588
84 5PY 0.17406 -0.15186 -0.22153 -0.05143 0.05143
85 5PZ 0.15186 -0.15186 -0.22153 0.14588 0.05143
86 6D 0 -0.00383 0.00383 0.00000 0.00430 0.00215
87 6D+1 -0.00250 0.01060 0.00977 -0.00759 0.00759
88 6D-1 0.01060 -0.00250 -0.00977 0.00759 0.00429
89 6D+2 -0.00663 -0.00663 0.00000 0.00000 -0.00372
90 6D-2 -0.01060 0.01060 0.00977 0.00429 0.00759
26 27 28 29 30
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
Eigenvalues -- 0.73582 0.84700 0.84700 0.84700 1.02322
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.09776
7 6PY -0.10434 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 0.61699
10 7PY 1.04642 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 -0.10116
13 8PY -0.00399 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 0.46242
16 9PY 0.69644 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 1.82644 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.27181
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 -0.05369 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.21219
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 -0.07550 0.00000 0.00000 0.03678
30 12F-1 0.01460 0.00000 -0.07550 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.09550 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.05848 0.00000 0.00000 -0.04748
34 12F-3 0.01885 0.00000 0.05848 0.00000 0.00000
35 2 H 1S -0.01797 0.00000 0.00000 0.00000 0.01866
36 2S -1.11776 0.00000 0.00000 0.00000 -0.24619
37 3S -0.08810 0.00000 0.00000 0.00000 -0.72842
38 4PX 0.00923 0.00000 -0.02955 -0.02955 -0.04579
39 4PY -0.00941 -0.02955 0.00000 0.02955 0.00166
40 4PZ 0.00923 0.02955 0.02955 0.00000 0.00166
41 5PX -0.05143 0.00000 0.36245 0.36245 0.71913
42 5PY 0.14588 0.36245 0.00000 -0.36245 0.07016
43 5PZ -0.05143 -0.36245 -0.36245 0.00000 0.07016
44 6D 0 0.00215 0.00090 0.00090 0.00000 0.00101
45 6D+1 0.00429 -0.00225 0.00000 0.00225 -0.00939
46 6D-1 -0.00759 0.00000 -0.00225 -0.00225 -0.00190
47 6D+2 0.00372 0.00052 -0.00052 -0.00103 -0.00175
48 6D-2 -0.00759 0.00225 0.00225 0.00000 -0.00939
49 3 H 1S 0.01797 0.00000 0.00000 0.00000 -0.01866
50 2S 1.11776 0.00000 0.00000 0.00000 0.24619
51 3S 0.08810 0.00000 0.00000 0.00000 0.72842
52 4PX 0.00923 0.00000 -0.02955 0.02955 -0.04579
53 4PY -0.00941 -0.02955 0.00000 -0.02955 0.00166
54 4PZ -0.00923 -0.02955 -0.02955 0.00000 -0.00166
55 5PX -0.05143 0.00000 0.36245 -0.36245 0.71913
56 5PY 0.14588 0.36245 0.00000 0.36245 0.07016
57 5PZ 0.05143 0.36245 0.36245 0.00000 -0.07016
58 6D 0 -0.00215 -0.00090 -0.00090 0.00000 -0.00101
59 6D+1 0.00429 -0.00225 0.00000 -0.00225 -0.00939
60 6D-1 -0.00759 0.00000 -0.00225 0.00225 -0.00190
61 6D+2 -0.00372 -0.00052 0.00052 -0.00103 0.00175
62 6D-2 0.00759 -0.00225 -0.00225 0.00000 0.00939
63 4 H 1S -0.01797 0.00000 0.00000 0.00000 -0.01866
64 2S -1.11776 0.00000 0.00000 0.00000 0.24619
65 3S -0.08810 0.00000 0.00000 0.00000 0.72842
66 4PX -0.00923 0.00000 0.02955 -0.02955 -0.04579
67 4PY -0.00941 0.02955 0.00000 -0.02955 -0.00166
68 4PZ -0.00923 0.02955 -0.02955 0.00000 0.00166
69 5PX 0.05143 0.00000 -0.36245 0.36245 0.71913
70 5PY 0.14588 -0.36245 0.00000 0.36245 -0.07016
71 5PZ 0.05143 -0.36245 0.36245 0.00000 0.07016
72 6D 0 0.00215 -0.00090 0.00090 0.00000 -0.00101
73 6D+1 0.00429 0.00225 0.00000 -0.00225 0.00939
74 6D-1 0.00759 0.00000 0.00225 -0.00225 -0.00190
75 6D+2 0.00372 -0.00052 -0.00052 0.00103 0.00175
76 6D-2 0.00759 0.00225 -0.00225 0.00000 -0.00939
77 5 H 1S 0.01797 0.00000 0.00000 0.00000 0.01866
78 2S 1.11776 0.00000 0.00000 0.00000 -0.24619
79 3S 0.08810 0.00000 0.00000 0.00000 -0.72842
80 4PX -0.00923 0.00000 0.02955 0.02955 -0.04579
81 4PY -0.00941 0.02955 0.00000 0.02955 -0.00166
82 4PZ 0.00923 -0.02955 0.02955 0.00000 -0.00166
83 5PX 0.05143 0.00000 -0.36245 -0.36245 0.71913
84 5PY 0.14588 -0.36245 0.00000 -0.36245 -0.07016
85 5PZ -0.05143 0.36245 -0.36245 0.00000 -0.07016
86 6D 0 -0.00215 0.00090 -0.00090 0.00000 0.00101
87 6D+1 0.00429 0.00225 0.00000 0.00225 0.00939
88 6D-1 0.00759 0.00000 0.00225 0.00225 -0.00190
89 6D+2 -0.00372 0.00052 0.00052 0.00103 -0.00175
90 6D-2 -0.00759 -0.00225 0.00225 0.00000 0.00939
31 32 33 34 35
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
Eigenvalues -- 1.02322 1.02322 1.15072 1.15072 1.19573
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.09776 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.09776 0.00000 0.00000 -0.02412
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.61699 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.61699 0.00000 0.00000 1.64646
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -0.10116 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.10116 0.00000 0.00000 -0.04180
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.46242 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.46242 0.00000 0.00000 1.87209
18 10D 0 0.00000 0.00000 1.36173 -0.03059 0.00000
19 10D+1 1.27181 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 0.03059 1.36173 0.00000
22 10D-2 0.00000 1.27181 0.00000 0.00000 1.68514
23 11D 0 0.00000 0.00000 -1.08055 0.02427 0.00000
24 11D+1 -0.21219 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 -0.02427 -1.08055 0.00000
27 11D-2 0.00000 -0.21219 0.00000 0.00000 -0.57786
28 12F 0 0.00000 -0.06006 0.00000 0.00000 -0.49221
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.03678 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 0.04748 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.01866 0.01866 0.00000 0.00000 -0.00980
36 2S -0.24619 -0.24619 0.00000 0.00000 -0.75290
37 3S -0.72842 -0.72842 0.00000 0.00000 -1.22164
38 4PX 0.00166 0.00166 -0.00658 0.01201 -0.02553
39 4PY -0.04579 0.00166 -0.00711 -0.01170 -0.02553
40 4PZ 0.00166 -0.04579 0.01368 -0.00031 0.00842
41 5PX 0.07016 0.07016 0.15787 -0.28821 0.45926
42 5PY 0.71913 0.07016 0.17066 0.28083 0.45926
43 5PZ 0.07016 0.71913 -0.32853 0.00738 0.10367
44 6D 0 0.00101 -0.00202 0.01716 -0.00039 -0.01968
45 6D+1 -0.00190 -0.00939 0.00539 0.00886 -0.01244
46 6D-1 -0.00939 -0.00939 0.00498 -0.00910 -0.01244
47 6D+2 0.00175 0.00000 0.00039 0.01716 0.00000
48 6D-2 -0.00939 -0.00190 -0.01037 0.00023 0.00026
49 3 H 1S -0.01866 0.01866 0.00000 0.00000 -0.00980
50 2S 0.24619 -0.24619 0.00000 0.00000 -0.75290
51 3S 0.72842 -0.72842 0.00000 0.00000 -1.22164
52 4PX 0.00166 -0.00166 0.00658 -0.01201 0.02553
53 4PY -0.04579 -0.00166 0.00711 0.01170 0.02553
54 4PZ -0.00166 -0.04579 0.01368 -0.00031 0.00842
55 5PX 0.07016 -0.07016 -0.15787 0.28821 -0.45926
56 5PY 0.71913 -0.07016 -0.17066 -0.28083 -0.45926
57 5PZ -0.07016 0.71913 -0.32853 0.00738 0.10367
58 6D 0 -0.00101 -0.00202 0.01716 -0.00039 -0.01968
59 6D+1 -0.00190 0.00939 -0.00539 -0.00886 0.01244
60 6D-1 -0.00939 0.00939 -0.00498 0.00910 0.01244
61 6D+2 -0.00175 0.00000 0.00039 0.01716 0.00000
62 6D-2 0.00939 -0.00190 -0.01037 0.00023 0.00026
63 4 H 1S 0.01866 -0.01866 0.00000 0.00000 0.00980
64 2S -0.24619 0.24619 0.00000 0.00000 0.75290
65 3S -0.72842 0.72842 0.00000 0.00000 1.22164
66 4PX -0.00166 0.00166 0.00658 -0.01201 -0.02553
67 4PY -0.04579 -0.00166 -0.00711 -0.01170 0.02553
68 4PZ -0.00166 -0.04579 -0.01368 0.00031 0.00842
69 5PX -0.07016 0.07016 -0.15787 0.28821 0.45926
70 5PY 0.71913 -0.07016 0.17066 0.28083 -0.45926
71 5PZ -0.07016 0.71913 0.32853 -0.00738 0.10367
72 6D 0 0.00101 0.00202 0.01716 -0.00039 0.01968
73 6D+1 -0.00190 0.00939 0.00539 0.00886 0.01244
74 6D-1 0.00939 -0.00939 -0.00498 0.00910 -0.01244
75 6D+2 0.00175 0.00000 0.00039 0.01716 0.00000
76 6D-2 0.00939 -0.00190 0.01037 -0.00023 0.00026
77 5 H 1S -0.01866 -0.01866 0.00000 0.00000 0.00980
78 2S 0.24619 0.24619 0.00000 0.00000 0.75290
79 3S 0.72842 0.72842 0.00000 0.00000 1.22164
80 4PX -0.00166 -0.00166 -0.00658 0.01201 0.02553
81 4PY -0.04579 0.00166 0.00711 0.01170 -0.02553
82 4PZ 0.00166 -0.04579 -0.01368 0.00031 0.00842
83 5PX -0.07016 -0.07016 0.15787 -0.28821 -0.45926
84 5PY 0.71913 0.07016 -0.17066 -0.28083 0.45926
85 5PZ 0.07016 0.71913 0.32853 -0.00738 0.10367
86 6D 0 -0.00101 0.00202 0.01716 -0.00039 0.01968
87 6D+1 -0.00190 -0.00939 -0.00539 -0.00886 -0.01244
88 6D-1 0.00939 0.00939 0.00498 -0.00910 0.01244
89 6D+2 -0.00175 0.00000 0.00039 0.01716 0.00000
90 6D-2 -0.00939 -0.00190 0.01037 -0.00023 0.00026
36 37 38 39 40
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.19573 1.19573 1.35694 1.35694 1.38746
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00408
2 2S 0.00000 0.00000 0.00000 0.00000 -0.18538
3 3S 0.00000 0.00000 0.00000 0.00000 -0.49644
4 4S 0.00000 0.00000 0.00000 0.00000 0.01684
5 5S 0.00000 0.00000 0.00000 0.00000 0.33221
6 6PX -0.02412 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.02412 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 1.64646 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 1.64646 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.04180 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.04180 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 1.87209 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 1.87209 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 0.96349 -0.00286 0.00000
19 10D+1 0.00000 1.68514 0.00000 0.00000 0.00000
20 10D-1 1.68514 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00286 0.96349 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.57404 -0.00170 0.00000
24 11D+1 0.00000 -0.57786 0.00000 0.00000 0.00000
25 11D-1 -0.57786 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00170 0.57404 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 0.30142 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.30142 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 1.10395
33 12F+3 -0.38913 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.38913 0.00000 0.00000 0.00000
35 2 H 1S -0.00980 -0.00980 0.00000 0.00000 0.12923
36 2S -0.75290 -0.75290 0.00000 0.00000 -0.68832
37 3S -1.22164 -1.22164 0.00000 0.00000 0.32043
38 4PX 0.00842 -0.02553 -0.02528 0.04408 0.02985
39 4PY -0.02553 0.00842 -0.02554 -0.04393 0.02985
40 4PZ -0.02553 -0.02553 0.05081 -0.00015 0.02985
41 5PX 0.10367 0.45926 0.32976 -0.57510 -0.17100
42 5PY 0.45926 0.10367 0.33317 0.57314 -0.17100
43 5PZ 0.45926 0.45926 -0.66294 0.00197 -0.17100
44 6D 0 0.00984 0.00984 -0.00125 0.00000 0.00000
45 6D+1 -0.01244 0.00026 -0.00865 -0.01488 -0.01247
46 6D-1 0.00026 -0.01244 -0.00856 0.01493 -0.01247
47 6D+2 -0.01704 0.01704 0.00000 -0.00125 0.00000
48 6D-2 -0.01244 -0.01244 0.01721 -0.00005 -0.01247
49 3 H 1S 0.00980 0.00980 0.00000 0.00000 0.12923
50 2S 0.75290 0.75290 0.00000 0.00000 -0.68832
51 3S 1.22164 1.22164 0.00000 0.00000 0.32043
52 4PX 0.00842 -0.02553 0.02528 -0.04408 -0.02985
53 4PY -0.02553 0.00842 0.02554 0.04393 -0.02985
54 4PZ 0.02553 0.02553 0.05081 -0.00015 0.02985
55 5PX 0.10367 0.45926 -0.32976 0.57510 0.17100
56 5PY 0.45926 0.10367 -0.33317 -0.57314 0.17100
57 5PZ -0.45926 -0.45926 -0.66294 0.00197 -0.17100
58 6D 0 -0.00984 -0.00984 -0.00125 0.00000 0.00000
59 6D+1 -0.01244 0.00026 0.00865 0.01488 0.01247
60 6D-1 0.00026 -0.01244 0.00856 -0.01493 0.01247
61 6D+2 0.01704 -0.01704 0.00000 -0.00125 0.00000
62 6D-2 0.01244 0.01244 0.01721 -0.00005 -0.01247
63 4 H 1S 0.00980 -0.00980 0.00000 0.00000 0.12923
64 2S 0.75290 -0.75290 0.00000 0.00000 -0.68832
65 3S 1.22164 -1.22164 0.00000 0.00000 0.32043
66 4PX 0.00842 0.02553 0.02528 -0.04408 -0.02985
67 4PY 0.02553 0.00842 -0.02554 -0.04393 0.02985
68 4PZ -0.02553 0.02553 -0.05081 0.00015 -0.02985
69 5PX 0.10367 -0.45926 -0.32976 0.57510 0.17100
70 5PY -0.45926 0.10367 0.33317 0.57314 -0.17100
71 5PZ 0.45926 -0.45926 0.66294 -0.00197 0.17100
72 6D 0 -0.00984 0.00984 -0.00125 0.00000 0.00000
73 6D+1 0.01244 0.00026 -0.00865 -0.01488 -0.01247
74 6D-1 0.00026 0.01244 0.00856 -0.01493 0.01247
75 6D+2 0.01704 0.01704 0.00000 -0.00125 0.00000
76 6D-2 -0.01244 0.01244 -0.01721 0.00005 0.01247
77 5 H 1S -0.00980 0.00980 0.00000 0.00000 0.12923
78 2S -0.75290 0.75290 0.00000 0.00000 -0.68832
79 3S -1.22164 1.22164 0.00000 0.00000 0.32043
80 4PX 0.00842 0.02553 -0.02528 0.04408 0.02985
81 4PY 0.02553 0.00842 0.02554 0.04393 -0.02985
82 4PZ 0.02553 -0.02553 -0.05081 0.00015 -0.02985
83 5PX 0.10367 -0.45926 0.32976 -0.57510 -0.17100
84 5PY -0.45926 0.10367 -0.33317 -0.57314 0.17100
85 5PZ -0.45926 0.45926 0.66294 -0.00197 0.17100
86 6D 0 0.00984 -0.00984 -0.00125 0.00000 0.00000
87 6D+1 0.01244 0.00026 0.00865 0.01488 0.01247
88 6D-1 0.00026 0.01244 -0.00856 0.01493 -0.01247
89 6D+2 -0.01704 -0.01704 0.00000 -0.00125 0.00000
90 6D-2 0.01244 -0.01244 -0.01721 0.00005 0.01247
41 42 43 44 45
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
Eigenvalues -- 1.56938 1.56938 1.56938 1.58231 1.58231
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.02457 0.00000 0.00000 0.00000
7 6PY -0.02457 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.02457 0.00000 0.00000
9 7PX 0.00000 -0.22449 0.00000 0.00000 0.00000
10 7PY -0.22449 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.22449 0.00000 0.00000
12 8PX 0.00000 0.03323 0.00000 0.00000 0.00000
13 8PY 0.03323 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.03323 0.00000 0.00000
15 9PX 0.00000 0.53229 0.00000 0.00000 0.00000
16 9PY 0.53229 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.53229 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 1.57378 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 1.57378 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 1.57378 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 -0.35054 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.35054 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 -0.35054 0.00000 0.00000
28 12F 0 0.00000 0.00000 -1.21888 0.00000 0.00000
29 12F+1 0.00000 0.74641 0.00000 0.00000 1.17669
30 12F-1 0.74641 0.00000 0.00000 1.17669 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 -0.96361 0.00000 0.00000 0.91146
34 12F-3 0.96361 0.00000 0.00000 -0.91146 0.00000
35 2 H 1S 0.09164 0.09164 0.09164 0.00000 0.00000
36 2S -0.75320 -0.75320 -0.75320 0.00000 0.00000
37 3S -0.03534 -0.03534 -0.03534 0.00000 0.00000
38 4PX 0.03235 -0.01055 0.03235 -0.03714 0.00000
39 4PY -0.01055 0.03235 0.03235 0.00000 -0.03714
40 4PZ 0.03235 0.03235 -0.01055 0.03714 0.03714
41 5PX -0.34763 0.32256 -0.34763 0.44781 0.00000
42 5PY 0.32256 -0.34763 -0.34763 0.00000 0.44781
43 5PZ -0.34763 -0.34763 0.32256 -0.44781 -0.44781
44 6D 0 0.00985 0.00985 -0.01970 0.01418 0.01418
45 6D+1 -0.00712 -0.00176 -0.00176 0.00000 0.02692
46 6D-1 -0.00176 -0.00712 -0.00176 0.02692 0.00000
47 6D+2 0.01706 -0.01706 0.00000 -0.00819 0.00819
48 6D-2 -0.00176 -0.00176 -0.00712 -0.02692 -0.02692
49 3 H 1S -0.09164 -0.09164 0.09164 0.00000 0.00000
50 2S 0.75320 0.75320 -0.75320 0.00000 0.00000
51 3S 0.03534 0.03534 -0.03534 0.00000 0.00000
52 4PX 0.03235 -0.01055 -0.03235 -0.03714 0.00000
53 4PY -0.01055 0.03235 -0.03235 0.00000 -0.03714
54 4PZ -0.03235 -0.03235 -0.01055 -0.03714 -0.03714
55 5PX -0.34763 0.32256 0.34763 0.44781 0.00000
56 5PY 0.32256 -0.34763 0.34763 0.00000 0.44781
57 5PZ 0.34763 0.34763 0.32256 0.44781 0.44781
58 6D 0 -0.00985 -0.00985 -0.01970 -0.01418 -0.01418
59 6D+1 -0.00712 -0.00176 0.00176 0.00000 0.02692
60 6D-1 -0.00176 -0.00712 0.00176 0.02692 0.00000
61 6D+2 -0.01706 0.01706 0.00000 0.00819 -0.00819
62 6D-2 0.00176 0.00176 -0.00712 0.02692 0.02692
63 4 H 1S 0.09164 -0.09164 -0.09164 0.00000 0.00000
64 2S -0.75320 0.75320 0.75320 0.00000 0.00000
65 3S -0.03534 0.03534 0.03534 0.00000 0.00000
66 4PX -0.03235 -0.01055 0.03235 0.03714 0.00000
67 4PY -0.01055 -0.03235 -0.03235 0.00000 0.03714
68 4PZ -0.03235 0.03235 -0.01055 -0.03714 0.03714
69 5PX 0.34763 0.32256 -0.34763 -0.44781 0.00000
70 5PY 0.32256 0.34763 0.34763 0.00000 -0.44781
71 5PZ 0.34763 -0.34763 0.32256 0.44781 -0.44781
72 6D 0 0.00985 -0.00985 0.01970 0.01418 -0.01418
73 6D+1 -0.00712 0.00176 0.00176 0.00000 -0.02692
74 6D-1 0.00176 -0.00712 -0.00176 -0.02692 0.00000
75 6D+2 0.01706 0.01706 0.00000 -0.00819 -0.00819
76 6D-2 0.00176 -0.00176 -0.00712 0.02692 -0.02692
77 5 H 1S -0.09164 0.09164 -0.09164 0.00000 0.00000
78 2S 0.75320 -0.75320 0.75320 0.00000 0.00000
79 3S 0.03534 -0.03534 0.03534 0.00000 0.00000
80 4PX -0.03235 -0.01055 -0.03235 0.03714 0.00000
81 4PY -0.01055 -0.03235 0.03235 0.00000 0.03714
82 4PZ 0.03235 -0.03235 -0.01055 0.03714 -0.03714
83 5PX 0.34763 0.32256 0.34763 -0.44781 0.00000
84 5PY 0.32256 0.34763 -0.34763 0.00000 -0.44781
85 5PZ -0.34763 0.34763 0.32256 -0.44781 0.44781
86 6D 0 -0.00985 0.00985 0.01970 -0.01418 0.01418
87 6D+1 -0.00712 0.00176 -0.00176 0.00000 -0.02692
88 6D-1 0.00176 -0.00712 0.00176 -0.02692 0.00000
89 6D+2 -0.01706 -0.01706 0.00000 0.00819 0.00819
90 6D-2 -0.00176 0.00176 -0.00712 -0.02692 0.02692
46 47 48 49 50
(T1)--V (A1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 1.58231 1.59970 1.81749 1.81749 1.81749
1 1 Si 1S 0.00000 0.10395 0.00000 0.00000 0.00000
2 2S 0.00000 -0.17295 0.00000 0.00000 0.00000
3 3S 0.00000 2.16220 0.00000 0.00000 0.00000
4 4S 0.00000 0.70035 0.00000 0.00000 0.00000
5 5S 0.00000 5.27635 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.18896
7 6PY 0.00000 0.00000 0.00000 -0.18896 0.00000
8 6PZ 0.00000 0.00000 -0.18896 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 2.53967
10 7PY 0.00000 0.00000 0.00000 2.53967 0.00000
11 7PZ 0.00000 0.00000 2.53967 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.31725
13 8PY 0.00000 0.00000 0.00000 0.31725 0.00000
14 8PZ 0.00000 0.00000 0.31725 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 1.11208
16 9PY 0.00000 0.00000 0.00000 1.11208 0.00000
17 9PZ 0.00000 0.00000 1.11208 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 1.41545 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.41545
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 1.41545 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 1.45504 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.45504
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 1.45504 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.96339 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.58995
30 12F-1 0.00000 0.00000 0.00000 0.58995 0.00000
31 12F+2 1.48841 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 1.47186 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.76162
34 12F-3 0.00000 0.00000 0.00000 0.76162 0.00000
35 2 H 1S 0.00000 -0.02194 -0.04556 -0.04556 -0.04556
36 2S 0.00000 -1.43812 -1.50091 -1.50091 -1.50091
37 3S 0.00000 -1.39578 -0.81360 -0.81360 -0.81360
38 4PX 0.03714 -0.03260 -0.04518 -0.04518 -0.06989
39 4PY -0.03714 -0.03260 -0.04518 -0.06989 -0.04518
40 4PZ 0.00000 -0.03260 -0.06989 -0.04518 -0.04518
41 5PX -0.44781 0.74102 0.60935 0.60935 0.87626
42 5PY 0.44781 0.74102 0.60935 0.87626 0.60935
43 5PZ 0.00000 0.74102 0.87626 0.60935 0.60935
44 6D 0 0.00000 0.00000 -0.00570 0.00285 0.00285
45 6D+1 0.02692 -0.01323 -0.01089 -0.00510 -0.01089
46 6D-1 -0.02692 -0.01323 -0.01089 -0.01089 -0.00510
47 6D+2 0.01637 0.00000 0.00000 0.00494 -0.00494
48 6D-2 0.00000 -0.01323 -0.00510 -0.01089 -0.01089
49 3 H 1S 0.00000 -0.02194 -0.04556 0.04556 0.04556
50 2S 0.00000 -1.43812 -1.50091 1.50091 1.50091
51 3S 0.00000 -1.39578 -0.81360 0.81360 0.81360
52 4PX -0.03714 0.03260 0.04518 -0.04518 -0.06989
53 4PY 0.03714 0.03260 0.04518 -0.06989 -0.04518
54 4PZ 0.00000 -0.03260 -0.06989 0.04518 0.04518
55 5PX 0.44781 -0.74102 -0.60935 0.60935 0.87626
56 5PY -0.44781 -0.74102 -0.60935 0.87626 0.60935
57 5PZ 0.00000 0.74102 0.87626 -0.60935 -0.60935
58 6D 0 0.00000 0.00000 -0.00570 -0.00285 -0.00285
59 6D+1 -0.02692 0.01323 0.01089 -0.00510 -0.01089
60 6D-1 0.02692 0.01323 0.01089 -0.01089 -0.00510
61 6D+2 0.01637 0.00000 0.00000 -0.00494 0.00494
62 6D-2 0.00000 -0.01323 -0.00510 0.01089 0.01089
63 4 H 1S 0.00000 -0.02194 0.04556 -0.04556 0.04556
64 2S 0.00000 -1.43812 1.50091 -1.50091 1.50091
65 3S 0.00000 -1.39578 0.81360 -0.81360 0.81360
66 4PX 0.03714 0.03260 -0.04518 0.04518 -0.06989
67 4PY 0.03714 -0.03260 0.04518 -0.06989 0.04518
68 4PZ 0.00000 0.03260 -0.06989 0.04518 -0.04518
69 5PX -0.44781 -0.74102 0.60935 -0.60935 0.87626
70 5PY -0.44781 0.74102 -0.60935 0.87626 -0.60935
71 5PZ 0.00000 -0.74102 0.87626 -0.60935 0.60935
72 6D 0 0.00000 0.00000 0.00570 0.00285 -0.00285
73 6D+1 -0.02692 -0.01323 0.01089 -0.00510 0.01089
74 6D-1 -0.02692 0.01323 -0.01089 0.01089 -0.00510
75 6D+2 -0.01637 0.00000 0.00000 0.00494 0.00494
76 6D-2 0.00000 0.01323 -0.00510 0.01089 -0.01089
77 5 H 1S 0.00000 -0.02194 0.04556 0.04556 -0.04556
78 2S 0.00000 -1.43812 1.50091 1.50091 -1.50091
79 3S 0.00000 -1.39578 0.81360 0.81360 -0.81360
80 4PX -0.03714 -0.03260 0.04518 0.04518 -0.06989
81 4PY -0.03714 0.03260 -0.04518 -0.06989 0.04518
82 4PZ 0.00000 0.03260 -0.06989 -0.04518 0.04518
83 5PX 0.44781 0.74102 -0.60935 -0.60935 0.87626
84 5PY 0.44781 -0.74102 0.60935 0.87626 -0.60935
85 5PZ 0.00000 -0.74102 0.87626 0.60935 -0.60935
86 6D 0 0.00000 0.00000 0.00570 -0.00285 0.00285
87 6D+1 0.02692 0.01323 -0.01089 -0.00510 0.01089
88 6D-1 0.02692 -0.01323 0.01089 0.01089 -0.00510
89 6D+2 -0.01637 0.00000 0.00000 -0.00494 -0.00494
90 6D-2 0.00000 0.01323 -0.00510 -0.01089 0.01089
51 52 53 54 55
(T2)--V (T2)--V (T2)--V (A1)--V (T2)--V
Eigenvalues -- 2.64445 2.64445 2.64445 2.85486 3.11451
1 1 Si 1S 0.00000 0.00000 0.00000 0.00378 0.00000
2 2S 0.00000 0.00000 0.00000 0.61220 0.00000
3 3S 0.00000 0.00000 0.00000 1.15378 0.00000
4 4S 0.00000 0.00000 0.00000 -1.03533 0.00000
5 5S 0.00000 0.00000 0.00000 0.10175 0.00000
6 6PX 0.00000 0.54054 0.00000 0.00000 0.00000
7 6PY 0.54054 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.54054 0.00000 0.73533
9 7PX 0.00000 1.70680 0.00000 0.00000 0.00000
10 7PY 1.70680 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.70680 0.00000 4.19382
12 8PX 0.00000 -1.13507 0.00000 0.00000 0.00000
13 8PY -1.13507 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -1.13507 0.00000 -1.50878
15 9PX 0.00000 0.07310 0.00000 0.00000 0.00000
16 9PY 0.07310 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.07310 0.00000 0.92579
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.54627 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.54627 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 0.54627 0.00000 1.95926
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.42968 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.42968 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 0.42968 0.00000 1.00824
28 12F 0 0.00000 0.00000 -0.44946 0.00000 -0.81501
29 12F+1 0.00000 0.27524 0.00000 0.00000 0.00000
30 12F-1 0.27524 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 0.65783 0.00000
33 12F+3 0.00000 -0.35533 0.00000 0.00000 0.00000
34 12F-3 0.35533 0.00000 0.00000 0.00000 0.00000
35 2 H 1S -0.52693 -0.52693 -0.52693 -0.74252 0.57573
36 2S -0.02745 -0.02745 -0.02745 0.48170 -2.52057
37 3S -0.44101 -0.44101 -0.44101 -0.28065 -0.47336
38 4PX 0.00199 -0.00994 0.00199 -0.01826 -0.02391
39 4PY -0.00994 0.00199 0.00199 -0.01826 -0.02391
40 4PZ 0.00199 0.00199 -0.00994 -0.01826 -0.04624
41 5PX 0.15685 0.23822 0.15685 0.04620 0.61283
42 5PY 0.23822 0.15685 0.15685 0.04620 0.61283
43 5PZ 0.15685 0.15685 0.23822 0.04620 0.67144
44 6D 0 -0.00763 -0.00763 0.01526 0.00000 -0.00577
45 6D+1 -0.13358 -0.06950 -0.06950 -0.07241 -0.03749
46 6D-1 -0.06950 -0.13358 -0.06950 -0.07241 -0.03749
47 6D+2 -0.01322 0.01322 0.00000 0.00000 0.00000
48 6D-2 -0.06950 -0.06950 -0.13358 -0.07241 0.05940
49 3 H 1S 0.52693 0.52693 -0.52693 -0.74252 0.57573
50 2S 0.02745 0.02745 -0.02745 0.48170 -2.52057
51 3S 0.44101 0.44101 -0.44101 -0.28065 -0.47336
52 4PX 0.00199 -0.00994 -0.00199 0.01826 0.02391
53 4PY -0.00994 0.00199 -0.00199 0.01826 0.02391
54 4PZ -0.00199 -0.00199 -0.00994 -0.01826 -0.04624
55 5PX 0.15685 0.23822 -0.15685 -0.04620 -0.61283
56 5PY 0.23822 0.15685 -0.15685 -0.04620 -0.61283
57 5PZ -0.15685 -0.15685 0.23822 0.04620 0.67144
58 6D 0 0.00763 0.00763 0.01526 0.00000 -0.00577
59 6D+1 -0.13358 -0.06950 0.06950 0.07241 0.03749
60 6D-1 -0.06950 -0.13358 0.06950 0.07241 0.03749
61 6D+2 0.01322 -0.01322 0.00000 0.00000 0.00000
62 6D-2 0.06950 0.06950 -0.13358 -0.07241 0.05940
63 4 H 1S -0.52693 0.52693 0.52693 -0.74252 -0.57573
64 2S -0.02745 0.02745 0.02745 0.48170 2.52057
65 3S -0.44101 0.44101 0.44101 -0.28065 0.47336
66 4PX -0.00199 -0.00994 0.00199 0.01826 -0.02391
67 4PY -0.00994 -0.00199 -0.00199 -0.01826 0.02391
68 4PZ -0.00199 0.00199 -0.00994 0.01826 -0.04624
69 5PX -0.15685 0.23822 0.15685 -0.04620 0.61283
70 5PY 0.23822 -0.15685 -0.15685 0.04620 -0.61283
71 5PZ -0.15685 0.15685 0.23822 -0.04620 0.67144
72 6D 0 -0.00763 0.00763 -0.01526 0.00000 0.00577
73 6D+1 -0.13358 0.06950 0.06950 -0.07241 0.03749
74 6D-1 0.06950 -0.13358 -0.06950 0.07241 -0.03749
75 6D+2 -0.01322 -0.01322 0.00000 0.00000 0.00000
76 6D-2 0.06950 -0.06950 -0.13358 0.07241 0.05940
77 5 H 1S 0.52693 -0.52693 0.52693 -0.74252 -0.57573
78 2S 0.02745 -0.02745 0.02745 0.48170 2.52057
79 3S 0.44101 -0.44101 0.44101 -0.28065 0.47336
80 4PX -0.00199 -0.00994 -0.00199 -0.01826 0.02391
81 4PY -0.00994 -0.00199 0.00199 0.01826 -0.02391
82 4PZ 0.00199 -0.00199 -0.00994 0.01826 -0.04624
83 5PX -0.15685 0.23822 -0.15685 0.04620 -0.61283
84 5PY 0.23822 -0.15685 0.15685 -0.04620 0.61283
85 5PZ 0.15685 -0.15685 0.23822 -0.04620 0.67144
86 6D 0 0.00763 -0.00763 -0.01526 0.00000 0.00577
87 6D+1 -0.13358 0.06950 -0.06950 0.07241 -0.03749
88 6D-1 0.06950 -0.13358 0.06950 -0.07241 0.03749
89 6D+2 0.01322 0.01322 0.00000 0.00000 0.00000
90 6D-2 -0.06950 0.06950 -0.13358 0.07241 0.05940
56 57 58 59 60
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
Eigenvalues -- 3.11451 3.11451 3.44156 3.44156 3.44156
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.73533 0.00000 0.00000 0.00000
7 6PY 0.73533 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 4.19382 0.00000 0.00000 0.00000
10 7PY 4.19382 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -1.50878 0.00000 0.00000 0.00000
13 8PY -1.50878 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.92579 0.00000 0.00000 0.00000
16 9PY 0.92579 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 1.95926 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 1.95926 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 1.00824 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 1.00824 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 0.49909 0.03080 0.00000 0.00000
30 12F-1 0.49909 0.00000 0.00000 0.00000 0.03080
31 12F+2 0.00000 0.00000 0.00000 0.03896 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.64432 0.02386 0.00000 0.00000
34 12F-3 0.64432 0.00000 0.00000 0.00000 -0.02386
35 2 H 1S 0.57573 0.57573 0.00000 0.00000 0.00000
36 2S -2.52057 -2.52057 0.00000 0.00000 0.00000
37 3S -0.47336 -0.47336 0.00000 0.00000 0.00000
38 4PX -0.02391 -0.04624 0.00000 -0.05354 0.05354
39 4PY -0.04624 -0.02391 0.05354 0.05354 0.00000
40 4PZ -0.02391 -0.02391 -0.05354 0.00000 -0.05354
41 5PX 0.61283 0.67144 0.00000 0.01390 -0.01390
42 5PY 0.67144 0.61283 -0.01390 -0.01390 0.00000
43 5PZ 0.61283 0.61283 0.01390 0.00000 0.01390
44 6D 0 0.00289 0.00289 -0.06281 0.00000 -0.06281
45 6D+1 0.05940 -0.03749 0.34769 0.34769 0.00000
46 6D-1 -0.03749 0.05940 0.00000 -0.34769 0.34769
47 6D+2 0.00500 -0.00500 -0.03627 -0.07253 0.03627
48 6D-2 -0.03749 -0.03749 -0.34769 0.00000 -0.34769
49 3 H 1S -0.57573 -0.57573 0.00000 0.00000 0.00000
50 2S 2.52057 2.52057 0.00000 0.00000 0.00000
51 3S 0.47336 0.47336 0.00000 0.00000 0.00000
52 4PX -0.02391 -0.04624 0.00000 0.05354 0.05354
53 4PY -0.04624 -0.02391 0.05354 -0.05354 0.00000
54 4PZ 0.02391 0.02391 0.05354 0.00000 0.05354
55 5PX 0.61283 0.67144 0.00000 -0.01390 -0.01390
56 5PY 0.67144 0.61283 -0.01390 0.01390 0.00000
57 5PZ -0.61283 -0.61283 -0.01390 0.00000 -0.01390
58 6D 0 -0.00289 -0.00289 0.06281 0.00000 0.06281
59 6D+1 0.05940 -0.03749 0.34769 -0.34769 0.00000
60 6D-1 -0.03749 0.05940 0.00000 0.34769 0.34769
61 6D+2 -0.00500 0.00500 0.03627 -0.07253 -0.03627
62 6D-2 0.03749 0.03749 0.34769 0.00000 0.34769
63 4 H 1S 0.57573 -0.57573 0.00000 0.00000 0.00000
64 2S -2.52057 2.52057 0.00000 0.00000 0.00000
65 3S -0.47336 0.47336 0.00000 0.00000 0.00000
66 4PX 0.02391 -0.04624 0.00000 -0.05354 -0.05354
67 4PY -0.04624 0.02391 -0.05354 -0.05354 0.00000
68 4PZ 0.02391 -0.02391 -0.05354 0.00000 0.05354
69 5PX -0.61283 0.67144 0.00000 0.01390 0.01390
70 5PY 0.67144 -0.61283 0.01390 0.01390 0.00000
71 5PZ -0.61283 0.61283 0.01390 0.00000 -0.01390
72 6D 0 0.00289 -0.00289 0.06281 0.00000 -0.06281
73 6D+1 0.05940 0.03749 -0.34769 -0.34769 0.00000
74 6D-1 0.03749 0.05940 0.00000 -0.34769 -0.34769
75 6D+2 0.00500 0.00500 0.03627 0.07253 0.03627
76 6D-2 0.03749 -0.03749 -0.34769 0.00000 0.34769
77 5 H 1S -0.57573 0.57573 0.00000 0.00000 0.00000
78 2S 2.52057 -2.52057 0.00000 0.00000 0.00000
79 3S 0.47336 -0.47336 0.00000 0.00000 0.00000
80 4PX 0.02391 -0.04624 0.00000 0.05354 -0.05354
81 4PY -0.04624 0.02391 -0.05354 0.05354 0.00000
82 4PZ -0.02391 0.02391 0.05354 0.00000 -0.05354
83 5PX -0.61283 0.67144 0.00000 -0.01390 0.01390
84 5PY 0.67144 -0.61283 0.01390 -0.01390 0.00000
85 5PZ 0.61283 -0.61283 -0.01390 0.00000 0.01390
86 6D 0 -0.00289 0.00289 -0.06281 0.00000 0.06281
87 6D+1 0.05940 0.03749 -0.34769 0.34769 0.00000
88 6D-1 0.03749 0.05940 0.00000 0.34769 -0.34769
89 6D+2 -0.00500 -0.00500 -0.03627 0.07253 -0.03627
90 6D-2 -0.03749 0.03749 0.34769 0.00000 -0.34769
61 62 63 64 65
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 3.48206 3.48206 3.67787 3.67787 3.67787
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03258
7 6PY 0.00000 0.00000 0.03258 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.03258 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.08468
10 7PY 0.00000 0.00000 -0.08468 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.08468 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.02619
13 8PY 0.00000 0.00000 -0.02619 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.02619 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.43665
16 9PY 0.00000 0.00000 0.43665 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -0.43665 0.00000
18 10D 0 -0.01970 -0.18645 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.26611 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.26611
21 10D+2 -0.18645 0.01970 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.26611 0.00000
23 11D 0 0.00980 0.09280 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.13624 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.13624
26 11D+2 0.09280 -0.00980 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.13624 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.10773 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.06597
30 12F-1 0.00000 0.00000 -0.06597 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 0.08517
34 12F-3 0.00000 0.00000 -0.08517 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.01777 -0.01777 0.01777
36 2S 0.00000 0.00000 -0.08119 0.08119 -0.08119
37 3S 0.00000 0.00000 -0.21602 0.21602 -0.21602
38 4PX 0.03471 -0.02524 -0.10006 0.10006 0.12154
39 4PY -0.03922 -0.01743 0.12154 0.10006 -0.10006
40 4PZ 0.00451 0.04268 -0.10006 -0.12154 -0.10006
41 5PX 0.01690 -0.01229 0.05783 -0.05783 -0.02179
42 5PY -0.01910 -0.00849 -0.02179 -0.05783 0.05783
43 5PZ 0.00220 0.02079 0.05783 0.02179 0.05783
44 6D 0 0.04014 0.37991 0.23397 0.46793 0.23397
45 6D+1 -0.24119 -0.10723 -0.10670 -0.08513 0.08513
46 6D-1 0.21346 -0.15526 0.08513 -0.08513 -0.10670
47 6D+2 0.37991 -0.04014 0.40524 0.00000 -0.40524
48 6D-2 0.02773 0.26249 0.08513 0.10670 0.08513
49 3 H 1S 0.00000 0.00000 -0.01777 -0.01777 -0.01777
50 2S 0.00000 0.00000 0.08119 0.08119 0.08119
51 3S 0.00000 0.00000 0.21602 0.21602 0.21602
52 4PX -0.03471 0.02524 -0.10006 -0.10006 0.12154
53 4PY 0.03922 0.01743 0.12154 -0.10006 -0.10006
54 4PZ 0.00451 0.04268 0.10006 -0.12154 0.10006
55 5PX -0.01690 0.01229 0.05783 0.05783 -0.02179
56 5PY 0.01910 0.00849 -0.02179 0.05783 0.05783
57 5PZ 0.00220 0.02079 -0.05783 0.02179 -0.05783
58 6D 0 0.04014 0.37991 -0.23397 0.46793 -0.23397
59 6D+1 0.24119 0.10723 -0.10670 0.08513 0.08513
60 6D-1 -0.21346 0.15526 0.08513 0.08513 -0.10670
61 6D+2 0.37991 -0.04014 -0.40524 0.00000 0.40524
62 6D-2 0.02773 0.26249 -0.08513 0.10670 -0.08513
63 4 H 1S 0.00000 0.00000 0.01777 0.01777 -0.01777
64 2S 0.00000 0.00000 -0.08119 -0.08119 0.08119
65 3S 0.00000 0.00000 -0.21602 -0.21602 0.21602
66 4PX -0.03471 0.02524 0.10006 0.10006 0.12154
67 4PY -0.03922 -0.01743 0.12154 -0.10006 0.10006
68 4PZ -0.00451 -0.04268 0.10006 -0.12154 -0.10006
69 5PX -0.01690 0.01229 -0.05783 -0.05783 -0.02179
70 5PY -0.01910 -0.00849 -0.02179 0.05783 -0.05783
71 5PZ -0.00220 -0.02079 -0.05783 0.02179 0.05783
72 6D 0 0.04014 0.37991 0.23397 -0.46793 -0.23397
73 6D+1 -0.24119 -0.10723 -0.10670 0.08513 -0.08513
74 6D-1 -0.21346 0.15526 -0.08513 -0.08513 -0.10670
75 6D+2 0.37991 -0.04014 0.40524 0.00000 0.40524
76 6D-2 -0.02773 -0.26249 -0.08513 0.10670 0.08513
77 5 H 1S 0.00000 0.00000 -0.01777 0.01777 0.01777
78 2S 0.00000 0.00000 0.08119 -0.08119 -0.08119
79 3S 0.00000 0.00000 0.21602 -0.21602 -0.21602
80 4PX 0.03471 -0.02524 0.10006 -0.10006 0.12154
81 4PY 0.03922 0.01743 0.12154 0.10006 0.10006
82 4PZ -0.00451 -0.04268 -0.10006 -0.12154 0.10006
83 5PX 0.01690 -0.01229 -0.05783 0.05783 -0.02179
84 5PY 0.01910 0.00849 -0.02179 -0.05783 -0.05783
85 5PZ -0.00220 -0.02079 0.05783 0.02179 -0.05783
86 6D 0 0.04014 0.37991 -0.23397 -0.46793 0.23397
87 6D+1 0.24119 0.10723 -0.10670 -0.08513 -0.08513
88 6D-1 0.21346 -0.15526 -0.08513 0.08513 -0.10670
89 6D+2 0.37991 -0.04014 -0.40524 0.00000 -0.40524
90 6D-2 -0.02773 -0.26249 0.08513 0.10670 -0.08513
66 67 68 69 70
(A1)--V (T2)--V (T2)--V (T2)--V (E)--V
Eigenvalues -- 3.86150 3.86905 3.86905 3.86905 3.90333
1 1 Si 1S -0.00071 0.00000 0.00000 0.00000 0.00000
2 2S 1.37993 0.00000 0.00000 0.00000 0.00000
3 3S 2.48237 0.00000 0.00000 0.00000 0.00000
4 4S -2.06545 0.00000 0.00000 0.00000 0.00000
5 5S 0.16676 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.02683 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.02683 0.00000
8 6PZ 0.00000 0.02683 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.49681 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.49681 0.00000
11 7PZ 0.00000 0.49681 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.13667 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.13667 0.00000
14 8PZ 0.00000 -0.13667 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.33679 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.33679 0.00000
17 9PZ 0.00000 -0.33679 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.08776
19 10D+1 0.00000 0.00000 0.00000 0.07901 0.00000
20 10D-1 0.00000 0.00000 0.07901 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.17377
22 10D-2 0.00000 0.07901 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.21263
24 11D+1 0.00000 0.00000 0.00000 0.02530 0.00000
25 11D-1 0.00000 0.00000 0.02530 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.42102
27 11D-2 0.00000 0.02530 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.26731 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 -0.16369 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 -0.16369 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.16560 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.21133 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.21133 0.00000
35 2 H 1S 0.00951 0.15725 0.15725 0.15725 0.00000
36 2S -0.37459 -0.29924 -0.29924 -0.29924 0.00000
37 3S -0.16849 0.23780 0.23780 0.23780 0.00000
38 4PX -0.20019 0.25478 -0.09704 0.25478 -0.17026
39 4PY -0.20019 0.25478 0.25478 -0.09704 0.31043
40 4PZ -0.20019 -0.09704 0.25478 0.25478 -0.14016
41 5PX 0.23747 -0.07731 0.03375 -0.07731 0.07806
42 5PY 0.23747 -0.07731 -0.07731 0.03375 -0.14232
43 5PZ 0.23747 0.03375 -0.07731 -0.07731 0.06426
44 6D 0 0.00000 0.05052 -0.02526 -0.02526 0.13800
45 6D+1 0.21784 0.16672 0.16672 -0.34909 0.24736
46 6D-1 0.21784 0.16672 -0.34909 0.16672 -0.13567
47 6D+2 0.00000 0.00000 0.04375 -0.04375 0.27324
48 6D-2 0.21784 -0.34909 0.16672 0.16672 -0.11169
49 3 H 1S 0.00951 0.15725 -0.15725 -0.15725 0.00000
50 2S -0.37459 -0.29924 0.29924 0.29924 0.00000
51 3S -0.16849 0.23780 -0.23780 -0.23780 0.00000
52 4PX 0.20019 -0.25478 -0.09704 0.25478 0.17026
53 4PY 0.20019 -0.25478 0.25478 -0.09704 -0.31043
54 4PZ -0.20019 -0.09704 -0.25478 -0.25478 -0.14016
55 5PX -0.23747 0.07731 0.03375 -0.07731 -0.07806
56 5PY -0.23747 0.07731 -0.07731 0.03375 0.14232
57 5PZ 0.23747 0.03375 0.07731 0.07731 0.06426
58 6D 0 0.00000 0.05052 0.02526 0.02526 0.13800
59 6D+1 -0.21784 -0.16672 0.16672 -0.34909 -0.24736
60 6D-1 -0.21784 -0.16672 -0.34909 0.16672 0.13567
61 6D+2 0.00000 0.00000 -0.04375 0.04375 0.27324
62 6D-2 0.21784 -0.34909 -0.16672 -0.16672 -0.11169
63 4 H 1S 0.00951 -0.15725 -0.15725 0.15725 0.00000
64 2S -0.37459 0.29924 0.29924 -0.29924 0.00000
65 3S -0.16849 -0.23780 -0.23780 0.23780 0.00000
66 4PX 0.20019 0.25478 -0.09704 -0.25478 0.17026
67 4PY -0.20019 -0.25478 -0.25478 -0.09704 0.31043
68 4PZ 0.20019 -0.09704 0.25478 -0.25478 0.14016
69 5PX -0.23747 -0.07731 0.03375 0.07731 -0.07806
70 5PY 0.23747 0.07731 0.07731 0.03375 -0.14232
71 5PZ -0.23747 0.03375 -0.07731 0.07731 -0.06426
72 6D 0 0.00000 -0.05052 0.02526 -0.02526 0.13800
73 6D+1 0.21784 -0.16672 -0.16672 -0.34909 0.24736
74 6D-1 -0.21784 0.16672 -0.34909 -0.16672 0.13567
75 6D+2 0.00000 0.00000 -0.04375 -0.04375 0.27324
76 6D-2 -0.21784 -0.34909 0.16672 -0.16672 0.11169
77 5 H 1S 0.00951 -0.15725 0.15725 -0.15725 0.00000
78 2S -0.37459 0.29924 -0.29924 0.29924 0.00000
79 3S -0.16849 -0.23780 0.23780 -0.23780 0.00000
80 4PX -0.20019 -0.25478 -0.09704 -0.25478 -0.17026
81 4PY 0.20019 0.25478 -0.25478 -0.09704 -0.31043
82 4PZ 0.20019 -0.09704 -0.25478 0.25478 0.14016
83 5PX 0.23747 0.07731 0.03375 0.07731 0.07806
84 5PY -0.23747 -0.07731 0.07731 0.03375 0.14232
85 5PZ -0.23747 0.03375 0.07731 -0.07731 -0.06426
86 6D 0 0.00000 -0.05052 -0.02526 0.02526 0.13800
87 6D+1 -0.21784 0.16672 -0.16672 -0.34909 -0.24736
88 6D-1 0.21784 -0.16672 -0.34909 -0.16672 -0.13567
89 6D+2 0.00000 0.00000 0.04375 0.04375 0.27324
90 6D-2 -0.21784 -0.34909 -0.16672 0.16672 0.11169
71 72 73 74 75
(E)--V (T1)--V (T1)--V (T1)--V (T1)--V
Eigenvalues -- 3.90333 3.99387 3.99387 3.99387 4.22728
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 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 -0.17377 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 0.08776 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.42102 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 -0.21263 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 0.30932 0.71236
30 12F-1 0.00000 0.00000 0.30932 0.00000 0.00000
31 12F+2 0.00000 -0.39126 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 0.23960 0.55179
34 12F-3 0.00000 0.00000 -0.23960 0.00000 0.00000
35 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4PX 0.26015 0.40709 0.40709 0.00000 0.00000
39 4PY 0.01738 -0.40709 0.00000 0.40709 -0.20149
40 4PZ -0.27753 0.00000 -0.40709 -0.40709 0.20149
41 5PX -0.11927 -0.14063 -0.14063 0.00000 0.00000
42 5PY -0.00797 0.14063 0.00000 -0.14063 0.37259
43 5PZ 0.12724 0.00000 0.14063 0.14063 -0.37259
44 6D 0 0.27324 0.00000 0.21007 0.21007 0.47726
45 6D+1 0.01385 0.00970 0.00000 -0.00970 0.09798
46 6D-1 0.20729 -0.00970 -0.00970 0.00000 0.00000
47 6D+2 -0.13800 -0.24257 -0.12128 0.12128 0.27555
48 6D-2 -0.22114 0.00000 0.00970 0.00970 -0.09798
49 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
50 2S 0.00000 0.00000 0.00000 0.00000 0.00000
51 3S 0.00000 0.00000 0.00000 0.00000 0.00000
52 4PX -0.26015 -0.40709 0.40709 0.00000 0.00000
53 4PY -0.01738 0.40709 0.00000 0.40709 -0.20149
54 4PZ -0.27753 0.00000 0.40709 0.40709 -0.20149
55 5PX 0.11927 0.14063 -0.14063 0.00000 0.00000
56 5PY 0.00797 -0.14063 0.00000 -0.14063 0.37259
57 5PZ 0.12724 0.00000 -0.14063 -0.14063 0.37259
58 6D 0 0.27324 0.00000 -0.21007 -0.21007 -0.47726
59 6D+1 -0.01385 -0.00970 0.00000 -0.00970 0.09798
60 6D-1 -0.20729 0.00970 -0.00970 0.00000 0.00000
61 6D+2 -0.13800 -0.24257 0.12128 -0.12128 -0.27555
62 6D-2 -0.22114 0.00000 -0.00970 -0.00970 0.09798
63 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
64 2S 0.00000 0.00000 0.00000 0.00000 0.00000
65 3S 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PX -0.26015 0.40709 -0.40709 0.00000 0.00000
67 4PY 0.01738 0.40709 0.00000 -0.40709 0.20149
68 4PZ 0.27753 0.00000 0.40709 -0.40709 0.20149
69 5PX 0.11927 -0.14063 0.14063 0.00000 0.00000
70 5PY -0.00797 -0.14063 0.00000 0.14063 -0.37259
71 5PZ -0.12724 0.00000 -0.14063 0.14063 -0.37259
72 6D 0 0.27324 0.00000 0.21007 -0.21007 -0.47726
73 6D+1 0.01385 -0.00970 0.00000 0.00970 -0.09798
74 6D-1 -0.20729 -0.00970 0.00970 0.00000 0.00000
75 6D+2 -0.13800 0.24257 -0.12128 -0.12128 -0.27555
76 6D-2 0.22114 0.00000 -0.00970 0.00970 -0.09798
77 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
78 2S 0.00000 0.00000 0.00000 0.00000 0.00000
79 3S 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PX 0.26015 -0.40709 -0.40709 0.00000 0.00000
81 4PY -0.01738 -0.40709 0.00000 -0.40709 0.20149
82 4PZ 0.27753 0.00000 -0.40709 0.40709 -0.20149
83 5PX -0.11927 0.14063 0.14063 0.00000 0.00000
84 5PY 0.00797 0.14063 0.00000 0.14063 -0.37259
85 5PZ -0.12724 0.00000 0.14063 -0.14063 0.37259
86 6D 0 0.27324 0.00000 -0.21007 0.21007 0.47726
87 6D+1 -0.01385 0.00970 0.00000 0.00970 -0.09798
88 6D-1 0.20729 0.00970 0.00970 0.00000 0.00000
89 6D+2 -0.13800 0.24257 0.12128 0.12128 0.27555
90 6D-2 0.22114 0.00000 0.00970 -0.00970 0.09798
76 77 78 79 80
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 4.22728 4.22728 4.23511 4.23511 4.23511
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.04180 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.04180
8 6PZ 0.00000 0.00000 0.00000 0.04180 0.00000
9 7PX 0.00000 0.00000 0.60591 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.60591
11 7PZ 0.00000 0.00000 0.00000 0.60591 0.00000
12 8PX 0.00000 0.00000 -0.18289 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.18289
14 8PZ 0.00000 0.00000 0.00000 -0.18289 0.00000
15 9PX 0.00000 0.00000 0.05372 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.05372
17 9PZ 0.00000 0.00000 0.00000 0.05372 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 -0.14180
20 10D-1 0.00000 0.00000 -0.14180 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 -0.14180 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 0.14068
25 11D-1 0.00000 0.00000 0.14068 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 0.14068 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.03821 0.00000
29 12F+1 0.00000 0.00000 0.02340 0.00000 0.00000
30 12F-1 0.71236 0.00000 0.00000 0.00000 0.02340
31 12F+2 0.00000 0.90107 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 -0.03021 0.00000 0.00000
34 12F-3 -0.55179 0.00000 0.00000 0.00000 0.03021
35 2 H 1S 0.00000 0.00000 0.05502 0.05502 0.05502
36 2S 0.00000 0.00000 -0.25893 -0.25893 -0.25893
37 3S 0.00000 0.00000 0.13113 0.13113 0.13113
38 4PX -0.20149 0.20149 0.64316 -0.00180 -0.00180
39 4PY 0.00000 -0.20149 -0.00180 -0.00180 0.64316
40 4PZ 0.20149 0.00000 -0.00180 0.64316 -0.00180
41 5PX 0.37259 -0.37259 -0.44295 0.10067 0.10067
42 5PY 0.00000 0.37259 0.10067 0.10067 -0.44295
43 5PZ -0.37259 0.00000 0.10067 -0.44295 0.10067
44 6D 0 0.47726 0.00000 -0.07766 0.15532 -0.07766
45 6D+1 0.00000 0.09798 0.02861 0.02861 -0.07114
46 6D-1 0.09798 -0.09798 -0.07114 0.02861 0.02861
47 6D+2 -0.27555 0.55109 0.13451 0.00000 -0.13451
48 6D-2 -0.09798 0.00000 0.02861 -0.07114 0.02861
49 3 H 1S 0.00000 0.00000 -0.05502 0.05502 -0.05502
50 2S 0.00000 0.00000 0.25893 -0.25893 0.25893
51 3S 0.00000 0.00000 -0.13113 0.13113 -0.13113
52 4PX -0.20149 -0.20149 0.64316 0.00180 -0.00180
53 4PY 0.00000 0.20149 -0.00180 0.00180 0.64316
54 4PZ -0.20149 0.00000 0.00180 0.64316 0.00180
55 5PX 0.37259 0.37259 -0.44295 -0.10067 0.10067
56 5PY 0.00000 -0.37259 0.10067 -0.10067 -0.44295
57 5PZ 0.37259 0.00000 -0.10067 -0.44295 -0.10067
58 6D 0 -0.47726 0.00000 0.07766 0.15532 0.07766
59 6D+1 0.00000 -0.09798 0.02861 -0.02861 -0.07114
60 6D-1 0.09798 0.09798 -0.07114 -0.02861 0.02861
61 6D+2 0.27555 0.55109 -0.13451 0.00000 0.13451
62 6D-2 0.09798 0.00000 -0.02861 -0.07114 -0.02861
63 4 H 1S 0.00000 0.00000 -0.05502 -0.05502 0.05502
64 2S 0.00000 0.00000 0.25893 0.25893 -0.25893
65 3S 0.00000 0.00000 -0.13113 -0.13113 0.13113
66 4PX 0.20149 0.20149 0.64316 -0.00180 0.00180
67 4PY 0.00000 0.20149 0.00180 0.00180 0.64316
68 4PZ -0.20149 0.00000 -0.00180 0.64316 0.00180
69 5PX -0.37259 -0.37259 -0.44295 0.10067 -0.10067
70 5PY 0.00000 -0.37259 -0.10067 -0.10067 -0.44295
71 5PZ 0.37259 0.00000 0.10067 -0.44295 -0.10067
72 6D 0 0.47726 0.00000 0.07766 -0.15532 -0.07766
73 6D+1 0.00000 -0.09798 -0.02861 -0.02861 -0.07114
74 6D-1 -0.09798 -0.09798 -0.07114 0.02861 -0.02861
75 6D+2 -0.27555 -0.55109 -0.13451 0.00000 -0.13451
76 6D-2 0.09798 0.00000 0.02861 -0.07114 -0.02861
77 5 H 1S 0.00000 0.00000 0.05502 -0.05502 -0.05502
78 2S 0.00000 0.00000 -0.25893 0.25893 0.25893
79 3S 0.00000 0.00000 0.13113 -0.13113 -0.13113
80 4PX 0.20149 -0.20149 0.64316 0.00180 0.00180
81 4PY 0.00000 -0.20149 0.00180 -0.00180 0.64316
82 4PZ 0.20149 0.00000 0.00180 0.64316 -0.00180
83 5PX -0.37259 0.37259 -0.44295 -0.10067 -0.10067
84 5PY 0.00000 0.37259 -0.10067 0.10067 -0.44295
85 5PZ -0.37259 0.00000 -0.10067 -0.44295 0.10067
86 6D 0 -0.47726 0.00000 -0.07766 -0.15532 0.07766
87 6D+1 0.00000 0.09798 -0.02861 0.02861 -0.07114
88 6D-1 -0.09798 0.09798 -0.07114 -0.02861 -0.02861
89 6D+2 0.27555 -0.55109 0.13451 0.00000 0.13451
90 6D-2 -0.09798 0.00000 -0.02861 -0.07114 0.02861
81 82 83 84 85
(A1)--V (E)--V (E)--V (T2)--V (T2)--V
Eigenvalues -- 4.46198 4.48240 4.48240 4.53679 4.53679
1 1 Si 1S 0.03231 0.00000 0.00000 0.00000 0.00000
2 2S 1.52741 0.00000 0.00000 0.00000 0.00000
3 3S 3.30356 0.00000 0.00000 0.00000 0.00000
4 4S -2.56598 0.00000 0.00000 0.00000 0.00000
5 5S -1.95842 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.03118 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.03118
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.37750 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.37750
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00315 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00315
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.06533 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.06533
18 10D 0 0.00000 0.11765 0.75502 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.64389 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.75502 -0.11765 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.64389
23 11D 0 0.00000 0.05185 0.33272 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.73005 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.33272 -0.05185 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.73005
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.77676
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.47567 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.91600 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 0.61409 0.00000
35 2 H 1S -0.08545 0.00000 0.00000 -0.01887 0.01887
36 2S -0.73938 0.00000 0.00000 -0.63225 0.63225
37 3S 0.59297 0.00000 0.00000 0.14788 -0.14788
38 4PX 0.35227 0.36789 -0.29640 0.38501 -0.38501
39 4PY 0.35227 -0.44063 -0.17041 0.09961 -0.38501
40 4PZ 0.35227 0.07274 0.46680 0.38501 -0.09961
41 5PX -0.08739 -0.45195 0.36412 -0.22197 0.22197
42 5PY -0.08739 0.54131 0.20934 0.32138 0.22197
43 5PZ -0.08739 -0.08936 -0.57346 -0.22197 -0.32138
44 6D 0 0.00000 0.03240 0.20793 0.10926 0.21852
45 6D+1 0.10249 0.23681 0.09158 0.15500 0.22732
46 6D-1 0.10249 -0.19772 0.15929 -0.22732 0.22732
47 6D+2 0.00000 0.20793 -0.03240 0.18924 0.00000
48 6D-2 0.10249 -0.03909 -0.25088 -0.22732 -0.15500
49 3 H 1S -0.08545 0.00000 0.00000 0.01887 0.01887
50 2S -0.73938 0.00000 0.00000 0.63225 0.63225
51 3S 0.59297 0.00000 0.00000 -0.14788 -0.14788
52 4PX -0.35227 -0.36789 0.29640 0.38501 0.38501
53 4PY -0.35227 0.44063 0.17041 0.09961 0.38501
54 4PZ 0.35227 0.07274 0.46680 -0.38501 -0.09961
55 5PX 0.08739 0.45195 -0.36412 -0.22197 -0.22197
56 5PY 0.08739 -0.54131 -0.20934 0.32138 -0.22197
57 5PZ -0.08739 -0.08936 -0.57346 0.22197 -0.32138
58 6D 0 0.00000 0.03240 0.20793 -0.10926 0.21852
59 6D+1 -0.10249 -0.23681 -0.09158 0.15500 -0.22732
60 6D-1 -0.10249 0.19772 -0.15929 -0.22732 -0.22732
61 6D+2 0.00000 0.20793 -0.03240 -0.18924 0.00000
62 6D-2 0.10249 -0.03909 -0.25088 0.22732 -0.15500
63 4 H 1S -0.08545 0.00000 0.00000 -0.01887 -0.01887
64 2S -0.73938 0.00000 0.00000 -0.63225 -0.63225
65 3S 0.59297 0.00000 0.00000 0.14788 0.14788
66 4PX -0.35227 -0.36789 0.29640 -0.38501 -0.38501
67 4PY 0.35227 -0.44063 -0.17041 0.09961 0.38501
68 4PZ -0.35227 -0.07274 -0.46680 -0.38501 -0.09961
69 5PX 0.08739 0.45195 -0.36412 0.22197 0.22197
70 5PY -0.08739 0.54131 0.20934 0.32138 -0.22197
71 5PZ 0.08739 0.08936 0.57346 0.22197 -0.32138
72 6D 0 0.00000 0.03240 0.20793 0.10926 -0.21852
73 6D+1 0.10249 0.23681 0.09158 0.15500 -0.22732
74 6D-1 -0.10249 0.19772 -0.15929 0.22732 0.22732
75 6D+2 0.00000 0.20793 -0.03240 0.18924 0.00000
76 6D-2 -0.10249 0.03909 0.25088 0.22732 -0.15500
77 5 H 1S -0.08545 0.00000 0.00000 0.01887 -0.01887
78 2S -0.73938 0.00000 0.00000 0.63225 -0.63225
79 3S 0.59297 0.00000 0.00000 -0.14788 0.14788
80 4PX 0.35227 0.36789 -0.29640 -0.38501 0.38501
81 4PY -0.35227 0.44063 0.17041 0.09961 -0.38501
82 4PZ -0.35227 -0.07274 -0.46680 0.38501 -0.09961
83 5PX -0.08739 -0.45195 0.36412 0.22197 -0.22197
84 5PY 0.08739 -0.54131 -0.20934 0.32138 0.22197
85 5PZ 0.08739 0.08936 0.57346 -0.22197 -0.32138
86 6D 0 0.00000 0.03240 0.20793 -0.10926 -0.21852
87 6D+1 -0.10249 -0.23681 -0.09158 0.15500 0.22732
88 6D-1 0.10249 -0.19772 0.15929 0.22732 -0.22732
89 6D+2 0.00000 0.20793 -0.03240 -0.18924 0.00000
90 6D-2 -0.10249 0.03909 0.25088 -0.22732 -0.15500
86 87 88 89 90
(T2)--V (T2)--V (T2)--V (T2)--V (A1)--V
Eigenvalues -- 4.53679 4.95677 4.95677 4.95677 6.00397
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.20287
2 2S 0.00000 0.00000 0.00000 0.00000 4.12664
3 3S 0.00000 0.00000 0.00000 0.00000 12.69072
4 4S 0.00000 0.00000 0.00000 0.00000 -4.94182
5 5S 0.00000 0.00000 0.00000 0.00000 0.58630
6 6PX -0.03118 0.00000 0.00000 -0.00797 0.00000
7 6PY 0.00000 0.00000 -0.00797 0.00000 0.00000
8 6PZ 0.00000 -0.00797 0.00000 0.00000 0.00000
9 7PX 0.37750 0.00000 0.00000 3.53187 0.00000
10 7PY 0.00000 0.00000 3.53187 0.00000 0.00000
11 7PZ 0.00000 3.53187 0.00000 0.00000 0.00000
12 8PX 0.00315 0.00000 0.00000 0.12706 0.00000
13 8PY 0.00000 0.00000 0.12706 0.00000 0.00000
14 8PZ 0.00000 0.12706 0.00000 0.00000 0.00000
15 9PX -0.06533 0.00000 0.00000 0.83412 0.00000
16 9PY 0.00000 0.00000 0.83412 0.00000 0.00000
17 9PZ 0.00000 0.83412 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 1.24974 0.00000 0.00000
20 10D-1 0.64389 0.00000 0.00000 1.24974 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 1.24974 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 1.56911 0.00000 0.00000
25 11D-1 0.73005 0.00000 0.00000 1.56911 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 1.56911 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.59113 0.00000 0.00000 0.00000
29 12F+1 0.47567 0.00000 0.00000 0.36199 0.00000
30 12F-1 0.00000 0.00000 0.36199 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 2.54259
33 12F+3 -0.61409 0.00000 0.00000 -0.46733 0.00000
34 12F-3 0.00000 0.00000 0.46733 0.00000 0.00000
35 2 H 1S -0.01887 0.44386 0.44386 0.44386 0.52103
36 2S -0.63225 -2.14214 -2.14214 -2.14214 -3.96463
37 3S 0.14788 -0.57655 -0.57655 -0.57655 -0.29338
38 4PX 0.09961 -0.16038 -0.16038 -0.06483 -0.10457
39 4PY 0.38501 -0.16038 -0.06483 -0.16038 -0.10457
40 4PZ 0.38501 -0.06483 -0.16038 -0.16038 -0.10457
41 5PX 0.32138 0.85826 0.85826 0.80747 1.39450
42 5PY -0.22197 0.85826 0.80747 0.85826 1.39450
43 5PZ -0.22197 0.80747 0.85826 0.85826 1.39450
44 6D 0 0.10926 -0.00566 0.00283 0.00283 0.00000
45 6D+1 -0.22732 -0.37956 -0.42038 -0.37956 -0.31105
46 6D-1 0.15500 -0.37956 -0.37956 -0.42038 -0.31105
47 6D+2 -0.18924 0.00000 0.00490 -0.00490 0.00000
48 6D-2 -0.22732 -0.42038 -0.37956 -0.37956 -0.31105
49 3 H 1S 0.01887 0.44386 -0.44386 -0.44386 0.52103
50 2S 0.63225 -2.14214 2.14214 2.14214 -3.96463
51 3S -0.14788 -0.57655 0.57655 0.57655 -0.29338
52 4PX 0.09961 0.16038 -0.16038 -0.06483 0.10457
53 4PY 0.38501 0.16038 -0.06483 -0.16038 0.10457
54 4PZ -0.38501 -0.06483 0.16038 0.16038 -0.10457
55 5PX 0.32138 -0.85826 0.85826 0.80747 -1.39450
56 5PY -0.22197 -0.85826 0.80747 0.85826 -1.39450
57 5PZ 0.22197 0.80747 -0.85826 -0.85826 1.39450
58 6D 0 -0.10926 -0.00566 -0.00283 -0.00283 0.00000
59 6D+1 -0.22732 0.37956 -0.42038 -0.37956 0.31105
60 6D-1 0.15500 0.37956 -0.37956 -0.42038 0.31105
61 6D+2 0.18924 0.00000 -0.00490 0.00490 0.00000
62 6D-2 0.22732 -0.42038 0.37956 0.37956 -0.31105
63 4 H 1S 0.01887 -0.44386 0.44386 -0.44386 0.52103
64 2S 0.63225 2.14214 -2.14214 2.14214 -3.96463
65 3S -0.14788 0.57655 -0.57655 0.57655 -0.29338
66 4PX 0.09961 -0.16038 0.16038 -0.06483 0.10457
67 4PY -0.38501 0.16038 -0.06483 0.16038 -0.10457
68 4PZ 0.38501 -0.06483 0.16038 -0.16038 0.10457
69 5PX 0.32138 0.85826 -0.85826 0.80747 -1.39450
70 5PY 0.22197 -0.85826 0.80747 -0.85826 1.39450
71 5PZ -0.22197 0.80747 -0.85826 0.85826 -1.39450
72 6D 0 -0.10926 0.00566 0.00283 -0.00283 0.00000
73 6D+1 0.22732 0.37956 -0.42038 0.37956 -0.31105
74 6D-1 0.15500 -0.37956 0.37956 -0.42038 0.31105
75 6D+2 0.18924 0.00000 0.00490 0.00490 0.00000
76 6D-2 -0.22732 -0.42038 0.37956 -0.37956 0.31105
77 5 H 1S -0.01887 -0.44386 -0.44386 0.44386 0.52103
78 2S -0.63225 2.14214 2.14214 -2.14214 -3.96463
79 3S 0.14788 0.57655 0.57655 -0.57655 -0.29338
80 4PX 0.09961 0.16038 0.16038 -0.06483 -0.10457
81 4PY -0.38501 -0.16038 -0.06483 0.16038 0.10457
82 4PZ -0.38501 -0.06483 -0.16038 0.16038 0.10457
83 5PX 0.32138 -0.85826 -0.85826 0.80747 1.39450
84 5PY 0.22197 0.85826 0.80747 -0.85826 -1.39450
85 5PZ 0.22197 0.80747 0.85826 -0.85826 -1.39450
86 6D 0 0.10926 0.00566 -0.00283 0.00283 0.00000
87 6D+1 0.22732 -0.37956 -0.42038 0.37956 0.31105
88 6D-1 0.15500 0.37956 0.37956 -0.42038 -0.31105
89 6D+2 -0.18924 0.00000 -0.00490 -0.00490 0.00000
90 6D-2 0.22732 -0.42038 -0.37956 0.37956 0.31105
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07867
2 2S -0.28756 1.05481
3 3S 0.02959 -0.11408 0.19962
4 4S -0.01194 0.03955 0.02440 0.00588
5 5S 0.00552 -0.02403 0.05884 0.00771 0.01744
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
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71 5PZ 0.00000 0.00001 0.00002 0.00088 0.00143
72 6D 0 0.00000 0.00000 0.00000 0.00010 0.00016
73 6D+1 0.00000 0.00000 0.00000 -0.00002 -0.00003
74 6D-1 0.00000 0.00000 0.00000 -0.00026 -0.00043
75 6D+2 0.00000 0.00000 0.00000 -0.00017 -0.00028
76 6D-2 0.00000 0.00000 0.00000 0.00002 0.00003
77 5 H 1S 0.00026 -0.00017 -0.00002 -0.00398 -0.00615
78 2S 0.00043 -0.00028 -0.00003 -0.00615 -0.00947
79 3S 0.00022 -0.00018 -0.00007 -0.00624 -0.00985
80 4PX -0.00001 0.00000 0.00000 -0.00008 -0.00013
81 4PY 0.00001 0.00000 0.00000 -0.00017 -0.00027
82 4PZ 0.00001 -0.00001 0.00000 0.00008 0.00013
83 5PX -0.00001 0.00000 -0.00001 -0.00088 -0.00143
84 5PY 0.00002 0.00000 0.00000 -0.00064 -0.00100
85 5PZ 0.00002 -0.00001 0.00002 0.00088 0.00143
86 6D 0 0.00000 0.00000 0.00000 0.00010 0.00016
87 6D+1 0.00000 0.00000 0.00000 -0.00026 -0.00043
88 6D-1 0.00000 0.00000 0.00000 -0.00002 -0.00003
89 6D+2 0.00000 0.00000 0.00000 0.00017 0.00028
90 6D-2 0.00000 0.00000 0.00000 0.00002 0.00003
51 52 53 54 55
51 3S 0.03102
52 4PX 0.00091 0.00003
53 4PY 0.00091 0.00003 0.00003
54 4PZ -0.00091 -0.00003 -0.00003 0.00003
55 5PX 0.00066 0.00004 0.00003 -0.00003 0.00009
56 5PY 0.00066 0.00003 0.00004 -0.00003 0.00003
57 5PZ -0.00066 -0.00003 -0.00003 0.00004 -0.00003
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 -0.00020 -0.00001 -0.00001 0.00001 -0.00002
60 6D-1 -0.00020 -0.00001 -0.00001 0.00001 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
62 6D-2 0.00020 0.00001 0.00001 -0.00001 0.00002
63 4 H 1S -0.00624 -0.00017 0.00008 -0.00008 -0.00064
64 2S -0.00985 -0.00027 0.00013 -0.00013 -0.00100
65 3S -0.00768 -0.00028 -0.00002 0.00002 -0.00085
66 4PX -0.00028 0.00000 0.00000 0.00000 -0.00001
67 4PY 0.00002 0.00000 -0.00001 0.00001 0.00001
68 4PZ -0.00002 0.00000 0.00001 -0.00001 -0.00001
69 5PX -0.00085 -0.00001 -0.00001 0.00001 0.00003
70 5PY -0.00069 -0.00003 -0.00003 0.00004 -0.00003
71 5PZ 0.00069 0.00003 0.00004 -0.00003 0.00003
72 6D 0 0.00010 0.00000 0.00000 0.00000 0.00000
73 6D+1 -0.00007 0.00000 0.00000 0.00000 0.00001
74 6D-1 -0.00022 -0.00001 -0.00001 0.00001 -0.00001
75 6D+2 -0.00018 0.00000 0.00000 0.00001 0.00000
76 6D-2 0.00007 0.00000 0.00000 0.00000 -0.00001
77 5 H 1S -0.00624 0.00008 -0.00017 -0.00008 0.00088
78 2S -0.00985 0.00013 -0.00027 -0.00013 0.00143
79 3S -0.00768 -0.00002 -0.00028 0.00002 0.00069
80 4PX 0.00002 -0.00001 0.00000 0.00001 -0.00003
81 4PY -0.00028 0.00000 0.00000 0.00000 0.00003
82 4PZ -0.00002 0.00001 0.00000 -0.00001 0.00004
83 5PX -0.00069 -0.00003 -0.00003 0.00004 -0.00003
84 5PY -0.00085 -0.00001 -0.00001 0.00001 0.00003
85 5PZ 0.00069 0.00004 0.00003 -0.00003 0.00009
86 6D 0 0.00010 0.00000 0.00000 0.00000 0.00001
87 6D+1 -0.00022 -0.00001 -0.00001 0.00001 -0.00002
88 6D-1 -0.00007 0.00000 0.00000 0.00000 0.00002
89 6D+2 0.00018 0.00000 0.00000 -0.00001 0.00000
90 6D-2 0.00007 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00009
57 5PZ -0.00003 0.00009
58 6D 0 0.00000 -0.00001 0.00000
59 6D+1 0.00000 0.00002 0.00000 0.00000
60 6D-1 -0.00002 0.00002 0.00000 0.00000 0.00000
61 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
63 4 H 1S 0.00088 -0.00088 0.00010 0.00002 -0.00026
64 2S 0.00143 -0.00143 0.00016 0.00003 -0.00043
65 3S 0.00069 -0.00069 0.00010 0.00007 -0.00022
66 4PX 0.00003 -0.00003 0.00000 0.00000 -0.00001
67 4PY -0.00003 0.00004 0.00000 0.00000 0.00001
68 4PZ 0.00004 -0.00003 0.00000 0.00000 -0.00001
69 5PX 0.00003 -0.00003 0.00000 -0.00001 -0.00001
70 5PY -0.00003 0.00009 -0.00001 0.00002 0.00002
71 5PZ 0.00009 -0.00003 0.00000 0.00000 -0.00002
72 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
74 6D-1 -0.00002 0.00002 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00001 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00002 0.00000 0.00000 0.00000
77 5 H 1S -0.00064 -0.00088 0.00010 -0.00026 0.00002
78 2S -0.00100 -0.00143 0.00016 -0.00043 0.00003
79 3S -0.00085 -0.00069 0.00010 -0.00022 0.00007
80 4PX 0.00001 0.00004 0.00000 0.00001 0.00000
81 4PY -0.00001 -0.00003 0.00000 -0.00001 0.00000
82 4PZ -0.00001 -0.00003 0.00000 -0.00001 0.00000
83 5PX -0.00003 0.00009 -0.00001 0.00002 0.00002
84 5PY 0.00003 -0.00003 0.00000 -0.00001 -0.00001
85 5PZ 0.00003 -0.00003 0.00000 -0.00002 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 -0.00001 0.00002 0.00000 0.00000 0.00000
88 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
90 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
61 62 63 64 65
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
63 4 H 1S -0.00017 -0.00002 0.03334
64 2S -0.00028 -0.00003 0.05362 0.08622
65 3S -0.00018 -0.00007 0.03177 0.05101 0.03102
66 4PX 0.00000 0.00000 0.00100 0.00160 0.00091
67 4PY 0.00000 0.00000 -0.00100 -0.00160 -0.00091
68 4PZ -0.00001 0.00000 0.00100 0.00160 0.00091
69 5PX 0.00000 0.00001 0.00084 0.00137 0.00066
70 5PY 0.00000 0.00000 -0.00084 -0.00137 -0.00066
71 5PZ -0.00001 0.00002 0.00084 0.00137 0.00066
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00025 0.00040 0.00020
74 6D-1 0.00000 0.00000 -0.00025 -0.00040 -0.00020
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 -0.00025 -0.00040 -0.00020
77 5 H 1S 0.00017 -0.00002 -0.00398 -0.00615 -0.00624
78 2S 0.00028 -0.00003 -0.00615 -0.00947 -0.00985
79 3S 0.00018 -0.00007 -0.00624 -0.00985 -0.00768
80 4PX 0.00000 0.00000 -0.00008 -0.00013 0.00002
81 4PY 0.00000 0.00000 0.00008 0.00013 -0.00002
82 4PZ 0.00001 0.00000 -0.00017 -0.00027 -0.00028
83 5PX 0.00000 0.00000 -0.00088 -0.00143 -0.00069
84 5PY 0.00000 0.00001 0.00088 0.00143 0.00069
85 5PZ 0.00001 0.00002 -0.00064 -0.00100 -0.00085
86 6D 0 0.00000 0.00000 -0.00020 -0.00032 -0.00020
87 6D+1 0.00000 0.00000 0.00002 0.00003 0.00007
88 6D-1 0.00000 0.00000 -0.00002 -0.00003 -0.00007
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 -0.00026 -0.00043 -0.00022
66 67 68 69 70
66 4PX 0.00003
67 4PY -0.00003 0.00003
68 4PZ 0.00003 -0.00003 0.00003
69 5PX 0.00004 -0.00003 0.00003 0.00009
70 5PY -0.00003 0.00004 -0.00003 -0.00003 0.00009
71 5PZ 0.00003 -0.00003 0.00004 0.00003 -0.00003
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00001 -0.00001 0.00001 0.00002 0.00000
74 6D-1 -0.00001 0.00001 -0.00001 0.00000 0.00002
75 6D+2 0.00000 0.00000 0.00000 0.00001 0.00001
76 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
77 5 H 1S 0.00008 -0.00008 -0.00017 0.00088 -0.00088
78 2S 0.00013 -0.00013 -0.00027 0.00143 -0.00143
79 3S -0.00002 0.00002 -0.00028 0.00069 -0.00069
80 4PX -0.00001 0.00001 0.00000 -0.00003 0.00004
81 4PY 0.00001 -0.00001 0.00000 0.00004 -0.00003
82 4PZ 0.00000 0.00000 0.00000 0.00003 -0.00003
83 5PX -0.00003 0.00004 -0.00003 -0.00003 0.00009
84 5PY 0.00004 -0.00003 0.00003 0.00009 -0.00003
85 5PZ -0.00001 0.00001 -0.00001 0.00003 -0.00003
86 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
88 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
89 6D+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
90 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
71 72 73 74 75
71 5PZ 0.00009
72 6D 0 0.00001 0.00000
73 6D+1 0.00002 0.00000 0.00000
74 6D-1 -0.00002 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S -0.00064 -0.00020 -0.00002 0.00002 0.00000
78 2S -0.00100 -0.00032 -0.00003 0.00003 0.00000
79 3S -0.00085 -0.00020 -0.00007 0.00007 0.00000
80 4PX 0.00001 0.00001 0.00000 0.00000 0.00000
81 4PY -0.00001 -0.00001 0.00000 0.00000 0.00000
82 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
83 5PX -0.00003 0.00000 0.00000 0.00002 0.00001
84 5PY 0.00003 0.00000 0.00002 0.00000 0.00001
85 5PZ 0.00003 0.00000 0.00001 -0.00001 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 6D-2 0.00000
77 5 H 1S -0.00026 0.03334
78 2S -0.00043 0.05362 0.08622
79 3S -0.00022 0.03177 0.05101 0.03102
80 4PX 0.00001 -0.00100 -0.00160 -0.00091 0.00003
81 4PY -0.00001 0.00100 0.00160 0.00091 -0.00003
82 4PZ -0.00001 0.00100 0.00160 0.00091 -0.00003
83 5PX 0.00002 -0.00084 -0.00137 -0.00066 0.00004
84 5PY -0.00002 0.00084 0.00137 0.00066 -0.00003
85 5PZ -0.00001 0.00084 0.00137 0.00066 -0.00003
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 -0.00025 -0.00040 -0.00020 0.00001
88 6D-1 0.00000 0.00025 0.00040 0.00020 -0.00001
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 -0.00025 -0.00040 -0.00020 0.00001
81 82 83 84 85
81 4PY 0.00003
82 4PZ 0.00003 0.00003
83 5PX -0.00003 -0.00003 0.00009
84 5PY 0.00004 0.00003 -0.00003 0.00009
85 5PZ 0.00003 0.00004 -0.00003 0.00003 0.00009
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
87 6D+1 -0.00001 -0.00001 0.00002 0.00000 -0.00002
88 6D-1 0.00001 0.00001 0.00000 0.00002 0.00002
89 6D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
90 6D-2 -0.00001 -0.00001 0.00002 -0.00002 0.00000
86 87 88 89 90
86 6D 0 0.00000
87 6D+1 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07867
2 2S -0.28756 1.05481
3 3S 0.02959 -0.11408 0.19962
4 4S -0.01194 0.03955 0.02440 0.00588
5 5S 0.00552 -0.02403 0.05884 0.00771 0.01744
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 0.00121 -0.00475 0.00860 0.00106 0.00254
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 0.00405 -0.01616 0.03266 0.00413 0.00965
36 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
37 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
38 4PX -0.00018 0.00071 -0.00148 -0.00019 -0.00044
39 4PY -0.00018 0.00071 -0.00148 -0.00019 -0.00044
40 4PZ -0.00018 0.00071 -0.00148 -0.00019 -0.00044
41 5PX -0.00029 0.00117 -0.00299 -0.00039 -0.00089
42 5PY -0.00029 0.00117 -0.00299 -0.00039 -0.00089
43 5PZ -0.00029 0.00117 -0.00299 -0.00039 -0.00089
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00008 -0.00028 0.00072 0.00009 0.00021
46 6D-1 0.00008 -0.00028 0.00072 0.00009 0.00021
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00008 -0.00028 0.00072 0.00009 0.00021
49 3 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
50 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
51 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
52 4PX 0.00018 -0.00071 0.00148 0.00019 0.00044
53 4PY 0.00018 -0.00071 0.00148 0.00019 0.00044
54 4PZ -0.00018 0.00071 -0.00148 -0.00019 -0.00044
55 5PX 0.00029 -0.00117 0.00299 0.00039 0.00089
56 5PY 0.00029 -0.00117 0.00299 0.00039 0.00089
57 5PZ -0.00029 0.00117 -0.00299 -0.00039 -0.00089
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
60 6D-1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00008 -0.00028 0.00072 0.00009 0.00021
63 4 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
64 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
65 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
66 4PX 0.00018 -0.00071 0.00148 0.00019 0.00044
67 4PY -0.00018 0.00071 -0.00148 -0.00019 -0.00044
68 4PZ 0.00018 -0.00071 0.00148 0.00019 0.00044
69 5PX 0.00029 -0.00117 0.00299 0.00039 0.00089
70 5PY -0.00029 0.00117 -0.00299 -0.00039 -0.00089
71 5PZ 0.00029 -0.00117 0.00299 0.00039 0.00089
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00008 -0.00028 0.00072 0.00009 0.00021
74 6D-1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
77 5 H 1S 0.00405 -0.01616 0.03266 0.00413 0.00965
78 2S 0.00628 -0.02525 0.05366 0.00685 0.01587
79 3S 0.00283 -0.01088 0.01994 0.00247 0.00588
80 4PX -0.00018 0.00071 -0.00148 -0.00019 -0.00044
81 4PY 0.00018 -0.00071 0.00148 0.00019 0.00044
82 4PZ 0.00018 -0.00071 0.00148 0.00019 0.00044
83 5PX -0.00029 0.00117 -0.00299 -0.00039 -0.00089
84 5PY 0.00029 -0.00117 0.00299 0.00039 0.00089
85 5PZ 0.00029 -0.00117 0.00299 0.00039 0.00089
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
88 6D-1 0.00008 -0.00028 0.00072 0.00009 0.00021
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 -0.00008 0.00028 -0.00072 -0.00009 -0.00021
6 7 8 9 10
6 6PX 0.86842
7 6PY 0.00000 0.86842
8 6PZ 0.00000 0.00000 0.86842
9 7PX -0.04803 0.00000 0.00000 0.11869
10 7PY 0.00000 -0.04803 0.00000 0.00000 0.11869
11 7PZ 0.00000 0.00000 -0.04803 0.00000 0.00000
12 8PX 0.11705 0.00000 0.00000 0.01302 0.00000
13 8PY 0.00000 0.11705 0.00000 0.00000 0.01302
14 8PZ 0.00000 0.00000 0.11705 0.00000 0.00000
15 9PX -0.01912 0.00000 0.00000 0.04459 0.00000
16 9PY 0.00000 -0.01912 0.00000 0.00000 0.04459
17 9PZ 0.00000 0.00000 -0.01912 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.01096 0.00000 0.00000 0.02480
20 10D-1 -0.01096 0.00000 0.00000 0.02480 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.01096 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.01112 0.00000 0.00000 0.02583
25 11D-1 -0.01112 0.00000 0.00000 0.02583 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.01112 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00307 0.00000 0.00000
29 12F+1 -0.00188 0.00000 0.00000 0.00420 0.00000
30 12F-1 0.00000 -0.00188 0.00000 0.00000 0.00420
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 0.00243 0.00000 0.00000 -0.00543 0.00000
34 12F-3 0.00000 -0.00243 0.00000 0.00000 0.00543
35 2 H 1S -0.01337 -0.01337 -0.01337 0.03328 0.03328
36 2S -0.02115 -0.02115 -0.02115 0.05329 0.05329
37 3S -0.01390 -0.01390 -0.01390 0.03389 0.03389
38 4PX 0.00019 0.00030 0.00030 -0.00060 -0.00104
39 4PY 0.00030 0.00019 0.00030 -0.00104 -0.00060
40 4PZ 0.00030 0.00030 0.00019 -0.00104 -0.00104
41 5PX -0.00081 0.00022 0.00022 0.00138 -0.00132
42 5PY 0.00022 -0.00081 0.00022 -0.00132 0.00138
43 5PZ 0.00022 0.00022 -0.00081 -0.00132 -0.00132
44 6D 0 -0.00006 -0.00006 0.00011 0.00018 0.00018
45 6D+1 0.00002 -0.00016 0.00002 -0.00002 0.00049
46 6D-1 -0.00016 0.00002 0.00002 0.00049 -0.00002
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90 6D-2 0.00000 0.00000 -0.00026 -0.00043 -0.00022
66 67 68 69 70
66 4PX 0.00003
67 4PY -0.00003 0.00003
68 4PZ 0.00003 -0.00003 0.00003
69 5PX 0.00004 -0.00003 0.00003 0.00009
70 5PY -0.00003 0.00004 -0.00003 -0.00003 0.00009
71 5PZ 0.00003 -0.00003 0.00004 0.00003 -0.00003
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00001 -0.00001 0.00001 0.00002 0.00000
74 6D-1 -0.00001 0.00001 -0.00001 0.00000 0.00002
75 6D+2 0.00000 0.00000 0.00000 0.00001 0.00001
76 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
77 5 H 1S 0.00008 -0.00008 -0.00017 0.00088 -0.00088
78 2S 0.00013 -0.00013 -0.00027 0.00143 -0.00143
79 3S -0.00002 0.00002 -0.00028 0.00069 -0.00069
80 4PX -0.00001 0.00001 0.00000 -0.00003 0.00004
81 4PY 0.00001 -0.00001 0.00000 0.00004 -0.00003
82 4PZ 0.00000 0.00000 0.00000 0.00003 -0.00003
83 5PX -0.00003 0.00004 -0.00003 -0.00003 0.00009
84 5PY 0.00004 -0.00003 0.00003 0.00009 -0.00003
85 5PZ -0.00001 0.00001 -0.00001 0.00003 -0.00003
86 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
88 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
89 6D+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
90 6D-2 -0.00001 0.00001 -0.00001 -0.00002 0.00002
71 72 73 74 75
71 5PZ 0.00009
72 6D 0 0.00001 0.00000
73 6D+1 0.00002 0.00000 0.00000
74 6D-1 -0.00002 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S -0.00064 -0.00020 -0.00002 0.00002 0.00000
78 2S -0.00100 -0.00032 -0.00003 0.00003 0.00000
79 3S -0.00085 -0.00020 -0.00007 0.00007 0.00000
80 4PX 0.00001 0.00001 0.00000 0.00000 0.00000
81 4PY -0.00001 -0.00001 0.00000 0.00000 0.00000
82 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
83 5PX -0.00003 0.00000 0.00000 0.00002 0.00001
84 5PY 0.00003 0.00000 0.00002 0.00000 0.00001
85 5PZ 0.00003 0.00000 0.00001 -0.00001 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 6D-2 0.00000
77 5 H 1S -0.00026 0.03334
78 2S -0.00043 0.05362 0.08622
79 3S -0.00022 0.03177 0.05101 0.03102
80 4PX 0.00001 -0.00100 -0.00160 -0.00091 0.00003
81 4PY -0.00001 0.00100 0.00160 0.00091 -0.00003
82 4PZ -0.00001 0.00100 0.00160 0.00091 -0.00003
83 5PX 0.00002 -0.00084 -0.00137 -0.00066 0.00004
84 5PY -0.00002 0.00084 0.00137 0.00066 -0.00003
85 5PZ -0.00001 0.00084 0.00137 0.00066 -0.00003
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 -0.00025 -0.00040 -0.00020 0.00001
88 6D-1 0.00000 0.00025 0.00040 0.00020 -0.00001
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 -0.00025 -0.00040 -0.00020 0.00001
81 82 83 84 85
81 4PY 0.00003
82 4PZ 0.00003 0.00003
83 5PX -0.00003 -0.00003 0.00009
84 5PY 0.00004 0.00003 -0.00003 0.00009
85 5PZ 0.00003 0.00004 -0.00003 0.00003 0.00009
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
87 6D+1 -0.00001 -0.00001 0.00002 0.00000 -0.00002
88 6D-1 0.00001 0.00001 0.00000 0.00002 0.00002
89 6D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
90 6D-2 -0.00001 -0.00001 0.00002 -0.00002 0.00000
86 87 88 89 90
86 6D 0 0.00000
87 6D+1 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15733
2 2S -0.15386 2.10962
3 3S -0.00199 -0.02859 0.39924
4 4S -0.00276 0.05232 0.03620 0.01175
5 5S 0.00037 -0.01137 0.10112 0.00944 0.03488
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 -0.00010 0.01035 0.00052 0.00340
36 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
37 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
38 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
39 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
40 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00003
41 5PX 0.00001 -0.00020 0.00131 0.00017 0.00024
42 5PY 0.00001 -0.00020 0.00131 0.00017 0.00024
43 5PZ 0.00001 -0.00020 0.00131 0.00017 0.00024
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 -0.00001 0.00006 0.00001 0.00000
46 6D-1 0.00000 -0.00001 0.00006 0.00001 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
49 3 H 1S 0.00000 -0.00010 0.01035 0.00052 0.00340
50 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
51 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
52 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
53 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
54 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00003
55 5PX 0.00001 -0.00020 0.00131 0.00017 0.00024
56 5PY 0.00001 -0.00020 0.00131 0.00017 0.00024
57 5PZ 0.00001 -0.00020 0.00131 0.00017 0.00024
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 -0.00001 0.00006 0.00001 0.00000
60 6D-1 0.00000 -0.00001 0.00006 0.00001 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
63 4 H 1S 0.00000 -0.00010 0.01035 0.00052 0.00340
64 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
65 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
66 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
67 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
68 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00003
69 5PX 0.00001 -0.00020 0.00131 0.00017 0.00024
70 5PY 0.00001 -0.00020 0.00131 0.00017 0.00024
71 5PZ 0.00001 -0.00020 0.00131 0.00017 0.00024
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 -0.00001 0.00006 0.00001 0.00000
74 6D-1 0.00000 -0.00001 0.00006 0.00001 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
77 5 H 1S 0.00000 -0.00010 0.01035 0.00052 0.00340
78 2S 0.00010 -0.00327 0.04039 0.00311 0.01360
79 3S 0.00010 -0.00286 0.02188 0.00178 0.00818
80 4PX 0.00000 -0.00001 0.00021 0.00002 0.00003
81 4PY 0.00000 -0.00001 0.00021 0.00002 0.00003
82 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00003
83 5PX 0.00001 -0.00020 0.00131 0.00017 0.00024
84 5PY 0.00001 -0.00020 0.00131 0.00017 0.00024
85 5PZ 0.00001 -0.00020 0.00131 0.00017 0.00024
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 -0.00001 0.00006 0.00001 0.00000
88 6D-1 0.00000 -0.00001 0.00006 0.00001 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
6 7 8 9 10
6 6PX 1.73685
7 6PY 0.00000 1.73685
8 6PZ 0.00000 0.00000 1.73685
9 7PX -0.01259 0.00000 0.00000 0.23738
10 7PY 0.00000 -0.01259 0.00000 0.00000 0.23738
11 7PZ 0.00000 0.00000 -0.01259 0.00000 0.00000
12 8PX 0.12738 0.00000 0.00000 0.01587 0.00000
13 8PY 0.00000 0.12738 0.00000 0.00000 0.01587
14 8PZ 0.00000 0.00000 0.12738 0.00000 0.00000
15 9PX -0.00193 0.00000 0.00000 0.06015 0.00000
16 9PY 0.00000 -0.00193 0.00000 0.00000 0.06015
17 9PZ 0.00000 0.00000 -0.00193 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 -0.00005 -0.00005 -0.00005 0.01097 0.01097
36 2S -0.00096 -0.00096 -0.00096 0.03180 0.03180
37 3S -0.00046 -0.00046 -0.00046 0.01562 0.01562
38 4PX 0.00000 0.00000 0.00000 0.00001 0.00019
39 4PY 0.00000 0.00000 0.00000 0.00019 0.00001
40 4PZ 0.00000 0.00000 0.00000 0.00019 0.00019
41 5PX 0.00002 -0.00002 -0.00002 0.00016 0.00060
42 5PY -0.00002 0.00002 -0.00002 0.00060 0.00016
43 5PZ -0.00002 -0.00002 0.00002 0.00060 0.00060
44 6D 0 0.00000 0.00000 0.00000 0.00001 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007
46 6D-1 0.00000 0.00000 0.00000 0.00007 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00004 0.00004
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00005 -0.00005 -0.00005 0.01097 0.01097
50 2S -0.00096 -0.00096 -0.00096 0.03180 0.03180
51 3S -0.00046 -0.00046 -0.00046 0.01562 0.01562
52 4PX 0.00000 0.00000 0.00000 0.00001 0.00019
53 4PY 0.00000 0.00000 0.00000 0.00019 0.00001
54 4PZ 0.00000 0.00000 0.00000 0.00019 0.00019
55 5PX 0.00002 -0.00002 -0.00002 0.00016 0.00060
56 5PY -0.00002 0.00002 -0.00002 0.00060 0.00016
57 5PZ -0.00002 -0.00002 0.00002 0.00060 0.00060
58 6D 0 0.00000 0.00000 0.00000 0.00001 0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007
60 6D-1 0.00000 0.00000 0.00000 0.00007 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00004 0.00004
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 4 H 1S -0.00005 -0.00005 -0.00005 0.01097 0.01097
64 2S -0.00096 -0.00096 -0.00096 0.03180 0.03180
65 3S -0.00046 -0.00046 -0.00046 0.01562 0.01562
66 4PX 0.00000 0.00000 0.00000 0.00001 0.00019
67 4PY 0.00000 0.00000 0.00000 0.00019 0.00001
68 4PZ 0.00000 0.00000 0.00000 0.00019 0.00019
69 5PX 0.00002 -0.00002 -0.00002 0.00016 0.00060
70 5PY -0.00002 0.00002 -0.00002 0.00060 0.00016
71 5PZ -0.00002 -0.00002 0.00002 0.00060 0.00060
72 6D 0 0.00000 0.00000 0.00000 0.00001 0.00001
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007
74 6D-1 0.00000 0.00000 0.00000 0.00007 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00004 0.00004
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S -0.00005 -0.00005 -0.00005 0.01097 0.01097
78 2S -0.00096 -0.00096 -0.00096 0.03180 0.03180
79 3S -0.00046 -0.00046 -0.00046 0.01562 0.01562
80 4PX 0.00000 0.00000 0.00000 0.00001 0.00019
81 4PY 0.00000 0.00000 0.00000 0.00019 0.00001
82 4PZ 0.00000 0.00000 0.00000 0.00019 0.00019
83 5PX 0.00002 -0.00002 -0.00002 0.00016 0.00060
84 5PY -0.00002 0.00002 -0.00002 0.00060 0.00016
85 5PZ -0.00002 -0.00002 0.00002 0.00060 0.00060
86 6D 0 0.00000 0.00000 0.00000 0.00001 0.00001
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00007
88 6D-1 0.00000 0.00000 0.00000 0.00007 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00004 0.00004
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.23738
12 8PX 0.00000 0.03810
13 8PY 0.00000 0.00000 0.03810
14 8PZ 0.01587 0.00000 0.00000 0.03810
15 9PX 0.00000 0.00218 0.00000 0.00000 0.03351
16 9PY 0.00000 0.00000 0.00218 0.00000 0.00000
17 9PZ 0.06015 0.00000 0.00000 0.00218 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 0.01097 0.00023 0.00023 0.00023 0.00376
36 2S 0.03180 0.00129 0.00129 0.00129 0.01255
37 3S 0.01562 0.00056 0.00056 0.00056 0.00910
38 4PX 0.00019 0.00000 0.00001 0.00001 -0.00002
39 4PY 0.00019 0.00001 0.00000 0.00001 0.00002
40 4PZ 0.00001 0.00001 0.00001 0.00000 0.00002
41 5PX 0.00060 -0.00001 0.00005 0.00005 0.00020
42 5PY 0.00060 0.00005 -0.00001 0.00005 0.00010
43 5PZ 0.00016 0.00005 0.00005 -0.00001 0.00010
44 6D 0 0.00006 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
46 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
48 6D-2 0.00007 0.00000 0.00000 0.00001 0.00000
49 3 H 1S 0.01097 0.00023 0.00023 0.00023 0.00376
50 2S 0.03180 0.00129 0.00129 0.00129 0.01255
51 3S 0.01562 0.00056 0.00056 0.00056 0.00910
52 4PX 0.00019 0.00000 0.00001 0.00001 -0.00002
53 4PY 0.00019 0.00001 0.00000 0.00001 0.00002
54 4PZ 0.00001 0.00001 0.00001 0.00000 0.00002
55 5PX 0.00060 -0.00001 0.00005 0.00005 0.00020
56 5PY 0.00060 0.00005 -0.00001 0.00005 0.00010
57 5PZ 0.00016 0.00005 0.00005 -0.00001 0.00010
58 6D 0 0.00006 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
60 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
62 6D-2 0.00007 0.00000 0.00000 0.00001 0.00000
63 4 H 1S 0.01097 0.00023 0.00023 0.00023 0.00376
64 2S 0.03180 0.00129 0.00129 0.00129 0.01255
65 3S 0.01562 0.00056 0.00056 0.00056 0.00910
66 4PX 0.00019 0.00000 0.00001 0.00001 -0.00002
67 4PY 0.00019 0.00001 0.00000 0.00001 0.00002
68 4PZ 0.00001 0.00001 0.00001 0.00000 0.00002
69 5PX 0.00060 -0.00001 0.00005 0.00005 0.00020
70 5PY 0.00060 0.00005 -0.00001 0.00005 0.00010
71 5PZ 0.00016 0.00005 0.00005 -0.00001 0.00010
72 6D 0 0.00006 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
74 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
76 6D-2 0.00007 0.00000 0.00000 0.00001 0.00000
77 5 H 1S 0.01097 0.00023 0.00023 0.00023 0.00376
78 2S 0.03180 0.00129 0.00129 0.00129 0.01255
79 3S 0.01562 0.00056 0.00056 0.00056 0.00910
80 4PX 0.00019 0.00000 0.00001 0.00001 -0.00002
81 4PY 0.00019 0.00001 0.00000 0.00001 0.00002
82 4PZ 0.00001 0.00001 0.00001 0.00000 0.00002
83 5PX 0.00060 -0.00001 0.00005 0.00005 0.00020
84 5PY 0.00060 0.00005 -0.00001 0.00005 0.00010
85 5PZ 0.00016 0.00005 0.00005 -0.00001 0.00010
86 6D 0 0.00006 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
88 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
90 6D-2 0.00007 0.00000 0.00000 0.00001 0.00000
16 17 18 19 20
16 9PY 0.03351
17 9PZ 0.00000 0.03351
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.01037
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01037
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 0.00648 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00648
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
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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
63 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004
64 2S 0.00000 0.00000 0.00000 -0.00004 -0.00063
65 3S 0.00000 0.00000 0.00000 -0.00064 -0.00303
66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
70 5PY 0.00000 0.00000 0.00000 0.00001 0.00013
71 5PZ 0.00000 0.00000 0.00000 0.00001 0.00013
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004
78 2S 0.00001 0.00000 0.00000 -0.00004 -0.00063
79 3S 0.00001 0.00000 0.00000 -0.00064 -0.00303
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PX 0.00000 0.00000 0.00000 0.00001 0.00013
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PZ 0.00000 0.00000 0.00000 0.00001 0.00013
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.06204
52 4PX 0.00000 0.00006
53 4PY 0.00000 0.00000 0.00006
54 4PZ 0.00000 0.00000 0.00000 0.00006
55 5PX 0.00000 0.00005 0.00000 0.00000 0.00018
56 5PY 0.00000 0.00000 0.00005 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
63 4 H 1S -0.00064 0.00000 0.00000 0.00000 0.00000
64 2S -0.00303 0.00000 0.00000 0.00000 0.00000
65 3S -0.00525 0.00000 0.00000 0.00000 0.00000
66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
70 5PY 0.00016 0.00000 0.00000 0.00000 0.00000
71 5PZ 0.00016 0.00000 0.00000 0.00000 0.00000
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S -0.00064 0.00000 0.00000 0.00000 0.00001
78 2S -0.00303 0.00000 0.00000 0.00000 0.00013
79 3S -0.00525 0.00000 0.00000 0.00000 0.00016
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PZ 0.00016 0.00000 0.00000 0.00000 0.00001
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00018
57 5PZ 0.00000 0.00018
58 6D 0 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00001
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
63 4 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000
64 2S 0.00013 0.00013 0.00000 0.00000 0.00001
65 3S 0.00016 0.00016 0.00000 0.00000 0.00001
66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
70 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
71 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000
78 2S 0.00000 0.00013 0.00000 0.00001 0.00000
79 3S 0.00000 0.00016 0.00000 0.00001 0.00000
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 6D+2 0.00000
62 6D-2 0.00000 0.00001
63 4 H 1S 0.00000 0.00000 0.06669
64 2S 0.00000 0.00000 0.07574 0.17244
65 3S 0.00000 0.00000 0.02373 0.08047 0.06204
66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S 0.00000 0.00000 0.00000 -0.00004 -0.00064
78 2S 0.00000 0.00000 -0.00004 -0.00063 -0.00303
79 3S 0.00000 0.00000 -0.00064 -0.00303 -0.00525
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PX 0.00000 0.00000 0.00001 0.00013 0.00016
84 5PY 0.00000 0.00000 0.00001 0.00013 0.00016
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00001 0.00001
66 67 68 69 70
66 4PX 0.00006
67 4PY 0.00000 0.00006
68 4PZ 0.00000 0.00000 0.00006
69 5PX 0.00005 0.00000 0.00000 0.00018
70 5PY 0.00000 0.00005 0.00000 0.00000 0.00018
71 5PZ 0.00000 0.00000 0.00005 0.00000 0.00000
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S 0.00000 0.00000 0.00000 0.00001 0.00001
78 2S 0.00000 0.00000 0.00000 0.00013 0.00013
79 3S 0.00000 0.00000 0.00000 0.00016 0.00016
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
84 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 5PZ 0.00018
72 6D 0 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00001
74 6D-1 0.00000 0.00000 0.00000 0.00001
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
78 2S 0.00000 0.00000 0.00000 0.00000 0.00000
79 3S 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 6D-2 0.00001
77 5 H 1S 0.00000 0.06669
78 2S 0.00001 0.07574 0.17244
79 3S 0.00001 0.02373 0.08047 0.06204
80 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
81 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
84 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 4PY 0.00006
82 4PZ 0.00000 0.00006
83 5PX 0.00000 0.00000 0.00018
84 5PY 0.00005 0.00000 0.00000 0.00018
85 5PZ 0.00000 0.00005 0.00000 0.00000 0.00018
86 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
89 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 6D 0 0.00000
87 6D+1 0.00000 0.00001
88 6D-1 0.00000 0.00000 0.00001
89 6D+2 0.00000 0.00000 0.00000 0.00000
90 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 1.99997 0.99999 0.99999 0.00000
2 2S 1.94064 0.97032 0.97032 0.00000
3 3S 0.81550 0.40775 0.40775 0.00000
4 4S 0.13098 0.06549 0.06549 0.00000
5 5S 0.23839 0.11920 0.11920 0.00000
6 6PX 1.84379 0.92189 0.92189 0.00000
7 6PY 1.84379 0.92189 0.92189 0.00000
8 6PZ 1.84379 0.92189 0.92189 0.00000
9 7PX 0.54203 0.27101 0.27101 0.00000
10 7PY 0.54203 0.27101 0.27101 0.00000
11 7PZ 0.54203 0.27101 0.27101 0.00000
12 8PX 0.19242 0.09621 0.09621 0.00000
13 8PY 0.19242 0.09621 0.09621 0.00000
14 8PZ 0.19242 0.09621 0.09621 0.00000
15 9PX 0.19726 0.09863 0.09863 0.00000
16 9PY 0.19726 0.09863 0.09863 0.00000
17 9PZ 0.19726 0.09863 0.09863 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.06248 0.03124 0.03124 0.00000
20 10D-1 0.06248 0.03124 0.03124 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.06248 0.03124 0.03124 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.04503 0.02252 0.02252 0.00000
25 11D-1 0.04503 0.02252 0.02252 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.04503 0.02252 0.02252 0.00000
28 12F 0 0.00595 0.00297 0.00297 0.00000
29 12F+1 0.00223 0.00111 0.00111 0.00000
30 12F-1 0.00223 0.00111 0.00111 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00827 0.00414 0.00414 0.00000
33 12F+3 0.00372 0.00186 0.00186 0.00000
34 12F-3 0.00372 0.00186 0.00186 0.00000
35 2 H 1S 0.24048 0.12024 0.12024 0.00000
36 2S 0.54122 0.27061 0.27061 0.00000
37 3S 0.25311 0.12656 0.12656 0.00000
38 4PX 0.00092 0.00046 0.00046 0.00000
39 4PY 0.00092 0.00046 0.00046 0.00000
40 4PZ 0.00092 0.00046 0.00046 0.00000
41 5PX 0.00386 0.00193 0.00193 0.00000
42 5PY 0.00386 0.00193 0.00193 0.00000
43 5PZ 0.00386 0.00193 0.00193 0.00000
44 6D 0 0.00008 0.00004 0.00004 0.00000
45 6D+1 0.00019 0.00009 0.00009 0.00000
46 6D-1 0.00019 0.00009 0.00009 0.00000
47 6D+2 0.00008 0.00004 0.00004 0.00000
48 6D-2 0.00019 0.00009 0.00009 0.00000
49 3 H 1S 0.24048 0.12024 0.12024 0.00000
50 2S 0.54122 0.27061 0.27061 0.00000
51 3S 0.25311 0.12656 0.12656 0.00000
52 4PX 0.00092 0.00046 0.00046 0.00000
53 4PY 0.00092 0.00046 0.00046 0.00000
54 4PZ 0.00092 0.00046 0.00046 0.00000
55 5PX 0.00386 0.00193 0.00193 0.00000
56 5PY 0.00386 0.00193 0.00193 0.00000
57 5PZ 0.00386 0.00193 0.00193 0.00000
58 6D 0 0.00008 0.00004 0.00004 0.00000
59 6D+1 0.00019 0.00009 0.00009 0.00000
60 6D-1 0.00019 0.00009 0.00009 0.00000
61 6D+2 0.00008 0.00004 0.00004 0.00000
62 6D-2 0.00019 0.00009 0.00009 0.00000
63 4 H 1S 0.24048 0.12024 0.12024 0.00000
64 2S 0.54122 0.27061 0.27061 0.00000
65 3S 0.25311 0.12656 0.12656 0.00000
66 4PX 0.00092 0.00046 0.00046 0.00000
67 4PY 0.00092 0.00046 0.00046 0.00000
68 4PZ 0.00092 0.00046 0.00046 0.00000
69 5PX 0.00386 0.00193 0.00193 0.00000
70 5PY 0.00386 0.00193 0.00193 0.00000
71 5PZ 0.00386 0.00193 0.00193 0.00000
72 6D 0 0.00008 0.00004 0.00004 0.00000
73 6D+1 0.00019 0.00009 0.00009 0.00000
74 6D-1 0.00019 0.00009 0.00009 0.00000
75 6D+2 0.00008 0.00004 0.00004 0.00000
76 6D-2 0.00019 0.00009 0.00009 0.00000
77 5 H 1S 0.24048 0.12024 0.12024 0.00000
78 2S 0.54122 0.27061 0.27061 0.00000
79 3S 0.25311 0.12656 0.12656 0.00000
80 4PX 0.00092 0.00046 0.00046 0.00000
81 4PY 0.00092 0.00046 0.00046 0.00000
82 4PZ 0.00092 0.00046 0.00046 0.00000
83 5PX 0.00386 0.00193 0.00193 0.00000
84 5PY 0.00386 0.00193 0.00193 0.00000
85 5PZ 0.00386 0.00193 0.00193 0.00000
86 6D 0 0.00008 0.00004 0.00004 0.00000
87 6D+1 0.00019 0.00009 0.00009 0.00000
88 6D-1 0.00019 0.00009 0.00009 0.00000
89 6D+2 0.00008 0.00004 0.00004 0.00000
90 6D-2 0.00019 0.00009 0.00009 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 Si 12.105344 0.423821 0.423821 0.423821 0.423821
2 H 0.423821 0.662118 -0.012032 -0.012032 -0.012032
3 H 0.423821 -0.012032 0.662118 -0.012032 -0.012032
4 H 0.423821 -0.012032 -0.012032 0.662118 -0.012032
5 H 0.423821 -0.012032 -0.012032 -0.012032 0.662118
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.199373 0.000000
2 H -0.049843 0.000000
3 H -0.049843 0.000000
4 H -0.049843 0.000000
5 H -0.049843 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 68.9753
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.8509 YY= -16.8509 ZZ= -16.8509
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= -1.5071
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -43.6754 YYYY= -43.6754 ZZZZ= -43.6754 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.4621 XXZZ= -14.4621 YYZZ= -14.4621
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.130182261446D+01 E-N=-7.368004998635D+02 KE= 2.912453634942D+02
Symmetry A KE= 2.130804010901D+02
Symmetry B1 KE= 2.605498746804D+01
Symmetry B2 KE= 2.605498746804D+01
Symmetry B3 KE= 2.605498746804D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.776115 92.239862
2 (A1)--O -6.125444 13.236455
3 (T2)--O -4.231433 12.194872
4 (T2)--O -4.231433 12.194872
5 (T2)--O -4.231433 12.194872
6 (A1)--O -0.730581 1.063884
7 (T2)--O -0.486121 0.832622
8 (T2)--O -0.486121 0.832622
9 (T2)--O -0.486121 0.832622
10 (T2)--V 0.153737 0.425706
11 (T2)--V 0.153737 0.425706
12 (T2)--V 0.153737 0.425706
13 (A1)--V 0.174259 0.744144
14 (T2)--V 0.305434 0.641901
15 (T2)--V 0.305434 0.641901
16 (T2)--V 0.305434 0.641901
17 (E)--V 0.332660 0.577931
18 (E)--V 0.332660 0.577931
19 (A1)--V 0.397165 0.616672
20 (T2)--V 0.443172 0.962879
21 (T2)--V 0.443172 0.962879
22 (T2)--V 0.443172 0.962879
23 (A1)--V 0.554610 1.613164
24 (T2)--V 0.735818 1.272796
25 (T2)--V 0.735818 1.272796
26 (T2)--V 0.735818 1.272796
27 (T1)--V 0.846998 1.063558
28 (T1)--V 0.846998 1.063558
29 (T1)--V 0.846998 1.063558
30 (T2)--V 1.023223 1.358462
31 (T2)--V 1.023223 1.358462
32 (T2)--V 1.023223 1.358462
33 (E)--V 1.150721 1.763831
34 (E)--V 1.150721 1.763831
35 (T2)--V 1.195726 1.715882
36 (T2)--V 1.195726 1.715882
37 (T2)--V 1.195726 1.715882
38 (E)--V 1.356940 1.655302
39 (E)--V 1.356940 1.655302
40 (A1)--V 1.387459 1.788142
41 (T2)--V 1.569383 1.895489
42 (T2)--V 1.569383 1.895489
43 (T2)--V 1.569383 1.895489
44 (T1)--V 1.582309 1.884801
45 (T1)--V 1.582309 1.884801
46 (T1)--V 1.582309 1.884801
47 (A1)--V 1.599701 3.701034
48 (T2)--V 1.817487 3.189920
49 (T2)--V 1.817487 3.189920
50 (T2)--V 1.817487 3.189920
51 (T2)--V 2.644452 5.660612
52 (T2)--V 2.644452 5.660612
53 (T2)--V 2.644452 5.660612
54 (A1)--V 2.854857 4.259544
55 (T2)--V 3.114508 7.099213
56 (T2)--V 3.114508 7.099213
57 (T2)--V 3.114508 7.099213
58 (T1)--V 3.441560 3.714321
59 (T1)--V 3.441560 3.714321
60 (T1)--V 3.441560 3.714321
61 (E)--V 3.482058 3.737707
62 (E)--V 3.482058 3.737707
63 (T2)--V 3.677873 4.010478
64 (T2)--V 3.677873 4.010478
65 (T2)--V 3.677873 4.010478
66 (A1)--V 3.861498 5.828872
67 (T2)--V 3.869051 4.302897
68 (T2)--V 3.869051 4.302897
69 (T2)--V 3.869051 4.302897
70 (E)--V 3.903327 4.384705
71 (E)--V 3.903327 4.384705
72 (T1)--V 3.993870 4.511644
73 (T1)--V 3.993870 4.511644
74 (T1)--V 3.993870 4.511644
75 (T1)--V 4.227280 4.548794
76 (T1)--V 4.227280 4.548794
77 (T1)--V 4.227280 4.548794
78 (T2)--V 4.235108 4.775574
79 (T2)--V 4.235108 4.775574
80 (T2)--V 4.235108 4.775574
81 (A1)--V 4.461977 5.966337
82 (E)--V 4.482400 4.919730
83 (E)--V 4.482400 4.919730
84 (T2)--V 4.536785 5.125122
85 (T2)--V 4.536785 5.125122
86 (T2)--V 4.536785 5.125122
87 (T2)--V 4.956770 5.665814
88 (T2)--V 4.956770 5.665814
89 (T2)--V 4.956770 5.665814
90 (A1)--V 6.003971 8.933127
Total kinetic energy from orbitals= 2.912453634942D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H4Si1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1,
1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1,1
.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A
1\HF=-291.2605465\MP2=-291.4037343\MP3=-291.4282812\PUHF=-291.2605465\
PMP2-0=-291.4037343\MP4SDQ=-291.4326645\CCSD=-291.4335241\CCSD(T)=-291
.43735\RMSD=8.141e-10\PG=TD [O(Si1),4C3(H1)]\\@
WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.
Job cpu time: 0 days 0 hours 2 minutes 48.6 seconds.
File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 06:47:27 2019.
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