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srDFT_G2/G09/Mixed_core/Molecules/vtz/SiH3.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +02:00

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Entering Gaussian System, Link 0=g09
Input=SiH3.inp
Output=SiH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193769.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193770.
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 06:32:02 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Si
X 1 1.
H 1 R 2 BETA
H 1 R 2 BETA 3 120. 0
H 1 R 2 BETA 3 -120. 0
Variables:
R 1.48481
BETA 107.8909
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 28 1 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 1.413007 0.000000 -0.456141
3 1 0 -0.706504 -1.223700 -0.456141
4 1 0 -0.706504 1.223700 -0.456141
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Si 0.000000
2 H 1.484808 0.000000
3 H 1.484808 2.447400 0.000000
4 H 1.484808 2.447400 2.447400 0.000000
Stoichiometry H3Si(2)
Framework group C3V[C3(Si),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.080495
2 1 0 0.000000 1.413007 -0.375646
3 1 0 1.223700 -0.706504 -0.375646
4 1 0 -1.223700 -0.706504 -0.375646
---------------------------------------------------------------------
Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
Leave Link 202 at Wed Mar 27 06:32:02 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 84 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
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 0.152114449914
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 0.152114449914
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 0.152114449914
0.4387000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914
0.7944000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914
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 0.152114449914
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 0.152114449914
0.8561000000D+00 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914
0.7889000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914
0.1590000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914
0.4810000000D+00 0.1000000000D+01
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.152114449914
0.3360000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.670196653469 -0.709867432932
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.670196653469 -0.709867432932
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.670196653469 -0.709867432932
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.670196653469 -0.709867432932
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.670196653469 -0.709867432932
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.670196653469 -0.709867432932
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 49 - 49 2.312458135004 -1.335098326734 -0.709867432932
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 2.312458135004 -1.335098326734 -0.709867432932
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 51 - 51 2.312458135004 -1.335098326734 -0.709867432932
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 52 - 54 2.312458135004 -1.335098326734 -0.709867432932
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 55 - 57 2.312458135004 -1.335098326734 -0.709867432932
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 24 D 1 bf 58 - 62 2.312458135004 -1.335098326734 -0.709867432932
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 25 S 3 bf 63 - 63 -2.312458135004 -1.335098326734 -0.709867432932
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 -2.312458135004 -1.335098326734 -0.709867432932
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 27 S 1 bf 65 - 65 -2.312458135004 -1.335098326734 -0.709867432932
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 66 - 68 -2.312458135004 -1.335098326734 -0.709867432932
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 29 P 1 bf 69 - 71 -2.312458135004 -1.335098326734 -0.709867432932
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 30 D 1 bf 72 - 76 -2.312458135004 -1.335098326734 -0.709867432932
0.1057000000D+01 0.1000000000D+01
There are 53 symmetry adapted cartesian basis functions of A' symmetry.
There are 31 symmetry adapted cartesian basis functions of A" symmetry.
There are 47 symmetry adapted basis functions of A' symmetry.
There are 29 symmetry adapted basis functions of A" symmetry.
76 basis functions, 146 primitive gaussians, 84 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 15.6172260609 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= 4 NActive= 4 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 06:32:02 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= 76 RedAO= T EigKep= 4.14D-03 NBF= 47 29
NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29
Leave Link 302 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 06:32:02 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= -290.366257374773
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E)
(E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
(E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2)
(E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E)
(A1)
The electronic state of the initial guess is 2-A1.
Leave Link 401 at Wed Mar 27 06:32:03 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6503314.
IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027
LenX= 29203027 LenY= 29195530
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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -290.605858581725
DIIS: error= 4.99D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -290.605858581725 IErMin= 1 ErrMin= 4.99D-02
ErrMax= 4.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-02 BMatP= 7.98D-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= 0.266 Goal= None Shift= 0.000
GapD= 0.266 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.68D-03 MaxDP=7.25D-02 OVMax= 1.11D-01
Cycle 2 Pass 1 IDiag 1:
E= -290.620435156913 Delta-E= -0.014576575188 Rises=F Damp=T
DIIS: error= 2.46D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.620435156913 IErMin= 2 ErrMin= 2.46D-02
ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-02 BMatP= 7.98D-02
IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
Coeff-Com: -0.941D+00 0.194D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.709D+00 0.171D+01
Gap= 0.240 Goal= None Shift= 0.000
RMSDP=1.54D-03 MaxDP=4.21D-02 DE=-1.46D-02 OVMax= 4.08D-02
Cycle 3 Pass 1 IDiag 1:
E= -290.637125468783 Delta-E= -0.016690311870 Rises=F Damp=F
DIIS: error= 5.31D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.637125468783 IErMin= 3 ErrMin= 5.31D-03
ErrMax= 5.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 1.95D-02
IDIUse=3 WtCom= 9.47D-01 WtEn= 5.31D-02
Coeff-Com: -0.386D+00 0.756D+00 0.629D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.365D+00 0.716D+00 0.649D+00
Gap= 0.243 Goal= None Shift= 0.000
RMSDP=6.44D-04 MaxDP=2.53D-02 DE=-1.67D-02 OVMax= 3.55D-02
Cycle 4 Pass 1 IDiag 1:
E= -290.638292679997 Delta-E= -0.001167211213 Rises=F Damp=F
DIIS: error= 2.43D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.638292679997 IErMin= 4 ErrMin= 2.43D-03
ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.65D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
Coeff-Com: -0.593D-01 0.112D+00-0.526D+00 0.147D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.579D-01 0.110D+00-0.513D+00 0.146D+01
Gap= 0.243 Goal= None Shift= 0.000
RMSDP=2.50D-04 MaxDP=8.32D-03 DE=-1.17D-03 OVMax= 2.27D-02
Cycle 5 Pass 1 IDiag 1:
E= -290.638659965466 Delta-E= -0.000367285469 Rises=F Damp=F
DIIS: error= 7.86D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.638659965466 IErMin= 5 ErrMin= 7.86D-04
ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.20D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
Coeff-Com: -0.440D-02 0.110D-01-0.953D-01-0.154D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.437D-02 0.109D-01-0.945D-01-0.153D+00 0.124D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.17D-04 MaxDP=3.50D-03 DE=-3.67D-04 OVMax= 8.98D-03
Cycle 6 Pass 1 IDiag 1:
E= -290.638696275302 Delta-E= -0.000036309836 Rises=F Damp=F
DIIS: error= 7.05D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.638696275302 IErMin= 6 ErrMin= 7.05D-05
ErrMax= 7.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.17D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01
Coeff: 0.140D-02-0.271D-02 0.497D-02 0.136D-01-0.186D+00 0.117D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.10D-05 MaxDP=2.72D-04 DE=-3.63D-05 OVMax= 8.50D-04
Cycle 7 Pass 1 IDiag 1:
E= -290.638696696821 Delta-E= -0.000000421519 Rises=F Damp=F
DIIS: error= 4.07D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.638696696821 IErMin= 7 ErrMin= 4.07D-06
ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-09 BMatP= 1.56D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00
Coeff-Com: 0.908D+00
Coeff: -0.246D-03 0.342D-03 0.264D-02 0.728D-02-0.476D-01 0.130D+00
Coeff: 0.908D+00
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.70D-06 MaxDP=6.10D-05 DE=-4.22D-07 OVMax= 8.00D-05
Cycle 8 Pass 1 IDiag 1:
E= -290.638696701556 Delta-E= -0.000000004735 Rises=F Damp=F
DIIS: error= 1.49D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.638696701556 IErMin= 8 ErrMin= 1.49D-06
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 3.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01
Coeff-Com: -0.984D-01 0.113D+01
Coeff: 0.720D-04-0.103D-03-0.491D-03-0.172D-02 0.903D-02-0.345D-01
Coeff: -0.984D-01 0.113D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=4.86D-07 MaxDP=1.20D-05 DE=-4.73D-09 OVMax= 2.80D-05
Cycle 9 Pass 1 IDiag 1:
E= -290.638696701880 Delta-E= -0.000000000325 Rises=F Damp=F
DIIS: error= 2.95D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.638696701880 IErMin= 9 ErrMin= 2.95D-07
ErrMax= 2.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-12 BMatP= 1.08D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03
Coeff-Com: -0.314D-02-0.113D+00 0.112D+01
Coeff: -0.183D-05-0.127D-05 0.125D-03 0.267D-04-0.222D-03-0.222D-03
Coeff: -0.314D-02-0.113D+00 0.112D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=6.85D-06 DE=-3.25D-10 OVMax= 4.43D-06
Cycle 10 Pass 1 IDiag 1:
E= -290.638696701887 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 3.39D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -290.638696701887 IErMin=10 ErrMin= 3.39D-08
ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 4.09D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03
Coeff-Com: 0.212D-02-0.258D-01-0.172D-01 0.104D+01
Coeff: -0.119D-05 0.202D-05 0.316D-05 0.344D-04-0.152D-03 0.968D-03
Coeff: 0.212D-02-0.258D-01-0.172D-01 0.104D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=2.06D-08 MaxDP=9.35D-07 DE=-6.71D-12 OVMax= 3.22D-07
Cycle 11 Pass 1 IDiag 1:
E= -290.638696701889 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.73D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -290.638696701889 IErMin=11 ErrMin= 8.73D-09
ErrMax= 8.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-15 BMatP= 5.51D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04
Coeff-Com: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01
Coeff: -0.117D-06 0.359D-06-0.313D-05-0.166D-05-0.441D-05 0.308D-04
Coeff: 0.162D-03 0.251D-02-0.315D-01-0.494D-01 0.108D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=3.39D-09 MaxDP=1.46D-07 DE=-1.36D-12 OVMax= 1.01D-07
SCF Done: E(ROHF) = -290.638696702 A.U. after 11 cycles
NFock= 11 Conv=0.34D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 2.906271903251D+02 PE=-7.241566649297D+02 EE= 1.272735518419D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 06:32:04 2019, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
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 3.19D-04
Largest core mixing into a valence orbital is 7.86D-05
Largest valence mixing into a core orbital is 3.29D-04
Largest core mixing into a valence orbital is 7.65D-05
Range of M.O.s used for correlation: 6 76
NBasis= 76 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 71 NOA= 4 NOB= 3 NVA= 67 NVB= 68
Singles contribution to E2= -0.1005234342D-02
Leave Link 801 at Wed Mar 27 06:32:04 2019, MaxMem= 33554432 cpu: 0.4
(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= 33202532
LASXX= 340636 LTotXX= 340636 LenRXX= 698140
LTotAB= 357504 MaxLAS= 762540 LenRXY= 0
NonZer= 1038776 LenScr= 2162688 LnRSAI= 762540
LnScr1= 1572864 LExtra= 0 Total= 5196232
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= 3 LenV= 33202532
LASXX= 257398 LTotXX= 257398 LenRXX= 497532
LTotAB= 240134 MaxLAS= 571905 LenRXY= 0
NonZer= 754930 LenScr= 1572864 LnRSAI= 571905
LnScr1= 1441792 LExtra= 0 Total= 4084093
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.5587664893D-02 E2= -0.1039948750D-01
alpha-beta T2 = 0.4189912277D-01 E2= -0.1029461000D+00
beta-beta T2 = 0.1737218486D-02 E2= -0.3571331832D-02
ANorm= 0.1024756730D+01
E2 = -0.1179221537D+00 EUMP2 = -0.29075661885562D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.29063869670D+03 E(PMP2)= -0.29075661886D+03
Leave Link 804 at Wed Mar 27 06:32:06 2019, MaxMem= 33554432 cpu: 1.7
(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=6463754.
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= 2926 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.23638511D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.5974477D-02 conv= 1.00D-05.
RLE energy= -0.1155279063
E3= -0.21210179D-01 EROMP3= -0.29077782903D+03
E4(SDQ)= -0.40190367D-02 ROMP4(SDQ)= -0.29078184807D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11547775 E(Corr)= -290.75417445
NORM(A)= 0.10235579D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.1321996D-01 conv= 1.00D-05.
RLE energy= -0.1183739782
DE(Corr)= -0.13628004 E(CORR)= -290.77497675 Delta=-2.08D-02
NORM(A)= 0.10249445D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.9278415D-01 conv= 1.00D-05.
RLE energy= -0.1306252842
DE(Corr)= -0.13701420 E(CORR)= -290.77571091 Delta=-7.34D-04
NORM(A)= 0.10320561D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0258685D-01 conv= 1.00D-05.
RLE energy= -0.1445522270
DE(Corr)= -0.14038929 E(CORR)= -290.77908599 Delta=-3.38D-03
NORM(A)= 0.10425412D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.5011635D-03 conv= 1.00D-05.
RLE energy= -0.1440976442
DE(Corr)= -0.14430849 E(CORR)= -290.78300519 Delta=-3.92D-03
NORM(A)= 0.10423612D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0771913D-03 conv= 1.00D-05.
RLE energy= -0.1442472057
DE(Corr)= -0.14420181 E(CORR)= -290.78289851 Delta= 1.07D-04
NORM(A)= 0.10425408D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.5179887D-04 conv= 1.00D-05.
RLE energy= -0.1442542374
DE(Corr)= -0.14424810 E(CORR)= -290.78294481 Delta=-4.63D-05
NORM(A)= 0.10425541D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4591299D-04 conv= 1.00D-05.
RLE energy= -0.1442489585
DE(Corr)= -0.14425019 E(CORR)= -290.78294689 Delta=-2.08D-06
NORM(A)= 0.10425485D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.8618268D-05 conv= 1.00D-05.
RLE energy= -0.1442486423
DE(Corr)= -0.14424888 E(CORR)= -290.78294559 Delta= 1.30D-06
NORM(A)= 0.10425484D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.5980137D-05 conv= 1.00D-05.
RLE energy= -0.1442491510
DE(Corr)= -0.14424890 E(CORR)= -290.78294560 Delta=-1.23D-08
NORM(A)= 0.10425493D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.9654159D-06 conv= 1.00D-05.
RLE energy= -0.1442492269
DE(Corr)= -0.14424917 E(CORR)= -290.78294587 Delta=-2.77D-07
NORM(A)= 0.10425494D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.3182093D-06 conv= 1.00D-05.
RLE energy= -0.1442492209
DE(Corr)= -0.14424922 E(CORR)= -290.78294592 Delta=-4.52D-08
NORM(A)= 0.10425494D+01
CI/CC converged in 12 iterations to DelEn=-4.52D-08 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05
Largest amplitude= 3.16D-02
Time for triples= 22.76 seconds.
T4(CCSD)= -0.36063746D-02
T5(CCSD)= 0.79761225D-04
CCSD(T)= -0.29078647253D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 06:34:12 2019, MaxMem= 33554432 cpu: 29.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E)
(E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
(E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2)
(E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E)
(A1)
The electronic state is 2-A1.
Alpha occ. eigenvalues -- -68.78882 -6.13819 -4.25039 -4.24102 -4.24102
Alpha occ. eigenvalues -- -0.72919 -0.49606 -0.49606 -0.33569
Alpha virt. eigenvalues -- 0.14650 0.14650 0.16205 0.26399 0.30195
Alpha virt. eigenvalues -- 0.30195 0.32341 0.32341 0.35546 0.43647
Alpha virt. eigenvalues -- 0.43647 0.45368 0.55453 0.73600 0.73600
Alpha virt. eigenvalues -- 0.83731 0.89731 0.89731 1.01192 1.08949
Alpha virt. eigenvalues -- 1.08949 1.16035 1.16035 1.16849 1.23535
Alpha virt. eigenvalues -- 1.23535 1.34220 1.43905 1.45009 1.45009
Alpha virt. eigenvalues -- 1.57225 1.57225 1.59461 1.62614 1.79775
Alpha virt. eigenvalues -- 1.79775 2.45336 2.63005 2.63005 2.79536
Alpha virt. eigenvalues -- 3.12992 3.12992 3.43609 3.47634 3.47634
Alpha virt. eigenvalues -- 3.63403 3.63403 3.63665 3.73671 3.83385
Alpha virt. eigenvalues -- 3.83385 3.87617 3.88088 3.88088 3.99375
Alpha virt. eigenvalues -- 4.18468 4.18468 4.23846 4.25805 4.30346
Alpha virt. eigenvalues -- 4.30346 4.40704 4.47948 4.47948 4.94430
Alpha virt. eigenvalues -- 4.94430 5.25704
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -68.78882 -6.13819 -4.25039 -4.24102 -4.24102
1 1 Si 1S 1.00206 -0.26723 0.00000 0.00000 -0.00002
2 2S -0.00722 1.00320 0.00000 0.00000 0.00018
3 3S 0.00062 -0.01339 0.00000 0.00000 0.00018
4 4S -0.00115 0.05119 0.00000 0.00000 -0.00004
5 5S -0.00033 0.00411 0.00000 0.00000 0.00052
6 6PX 0.00000 0.00000 0.92088 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.92088 0.00000
8 6PZ 0.00000 0.00001 0.00000 0.00000 0.92062
9 7PX 0.00000 0.00000 0.00194 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00194 0.00000
11 7PZ 0.00001 0.00053 0.00000 0.00000 0.00268
12 8PX 0.00000 0.00000 0.13258 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.13258 0.00000
14 8PZ 0.00001 0.00004 0.00000 0.00000 0.13320
15 9PX 0.00000 0.00000 -0.00046 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.00046 0.00000
17 9PZ 0.00004 -0.00032 0.00000 0.00000 0.00005
18 10D 0 0.00001 0.00015 0.00000 0.00000 0.00006
19 10D+1 0.00000 0.00000 0.00033 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00033 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00050 0.00000
22 10D-2 0.00000 0.00000 0.00050 0.00000 0.00000
23 11D 0 0.00001 0.00046 0.00000 0.00000 0.00010
24 11D+1 0.00000 0.00000 0.00036 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00036 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00027 0.00000
27 11D-2 0.00000 0.00000 0.00027 0.00000 0.00000
28 12F 0 0.00000 -0.00016 0.00000 0.00000 0.00013
29 12F+1 0.00000 0.00000 0.00015 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00015 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.00018 0.00000
32 12F-2 0.00000 0.00000 -0.00018 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00001 0.00035 0.00000 0.00000 -0.00003
35 2 H 1S 0.00000 0.00013 0.00000 0.00098 -0.00035
36 2S -0.00001 0.00155 0.00000 0.00201 -0.00051
37 3S 0.00007 -0.00072 0.00000 0.00046 -0.00014
38 4PX 0.00000 0.00000 0.00009 0.00000 0.00000
39 4PY -0.00001 -0.00006 0.00000 -0.00033 0.00013
40 4PZ 0.00000 0.00001 0.00000 0.00014 0.00004
41 5PX 0.00000 0.00000 0.00010 0.00000 0.00000
42 5PY -0.00001 -0.00053 0.00000 -0.00086 0.00028
43 5PZ 0.00000 0.00022 0.00000 0.00032 0.00011
44 6D 0 -0.00001 -0.00005 0.00000 -0.00002 0.00005
45 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
46 6D-1 -0.00001 -0.00009 0.00000 -0.00005 -0.00006
47 6D+2 -0.00001 -0.00012 0.00000 -0.00006 0.00003
48 6D-2 0.00000 0.00000 -0.00006 0.00000 0.00000
49 3 H 1S 0.00000 0.00013 0.00085 -0.00049 -0.00035
50 2S -0.00001 0.00155 0.00174 -0.00100 -0.00051
51 3S 0.00007 -0.00072 0.00040 -0.00023 -0.00014
52 4PX -0.00001 -0.00005 -0.00023 0.00018 0.00012
53 4PY 0.00000 0.00003 0.00018 -0.00002 -0.00007
54 4PZ 0.00000 0.00001 0.00012 -0.00007 0.00004
55 5PX -0.00001 -0.00046 -0.00062 0.00042 0.00024
56 5PY 0.00001 0.00027 0.00042 -0.00014 -0.00014
57 5PZ 0.00000 0.00022 0.00027 -0.00016 0.00011
58 6D 0 -0.00001 -0.00005 -0.00002 0.00001 0.00005
59 6D+1 -0.00001 -0.00007 -0.00003 0.00003 -0.00006
60 6D-1 0.00001 0.00004 0.00003 0.00000 0.00003
61 6D+2 0.00001 0.00006 0.00000 -0.00006 -0.00001
62 6D-2 -0.00001 -0.00010 -0.00006 0.00000 0.00002
63 4 H 1S 0.00000 0.00013 -0.00085 -0.00049 -0.00035
64 2S -0.00001 0.00155 -0.00174 -0.00100 -0.00051
65 3S 0.00007 -0.00072 -0.00040 -0.00023 -0.00014
66 4PX 0.00001 0.00005 -0.00023 -0.00018 -0.00012
67 4PY 0.00000 0.00003 -0.00018 -0.00002 -0.00007
68 4PZ 0.00000 0.00001 -0.00012 -0.00007 0.00004
69 5PX 0.00001 0.00046 -0.00062 -0.00042 -0.00024
70 5PY 0.00001 0.00027 -0.00042 -0.00014 -0.00014
71 5PZ 0.00000 0.00022 -0.00027 -0.00016 0.00011
72 6D 0 -0.00001 -0.00005 0.00002 0.00001 0.00005
73 6D+1 0.00001 0.00007 -0.00003 -0.00003 0.00006
74 6D-1 0.00001 0.00004 -0.00003 0.00000 0.00003
75 6D+2 0.00001 0.00006 0.00000 -0.00006 -0.00001
76 6D-2 0.00001 0.00010 -0.00006 0.00000 -0.00002
6 7 8 9 10
(A1)--O (E)--O (E)--O (A1)--O (E)--V
Eigenvalues -- -0.72919 -0.49606 -0.49606 -0.33569 0.14650
1 1 Si 1S 0.05441 0.00000 0.00000 0.02599 0.00000
2 2S -0.21468 0.00000 0.00000 -0.10177 0.00000
3 3S 0.44284 0.00000 0.00000 0.23798 0.00000
4 4S 0.05553 0.00000 0.00000 0.03618 0.00000
5 5S 0.14067 0.00000 0.00000 0.33288 0.00000
6 6PX 0.00000 0.00000 -0.14512 0.00000 0.00000
7 6PY 0.00000 -0.14512 0.00000 0.00000 -0.07282
8 6PZ 0.03946 0.00000 0.00000 -0.17453 0.00000
9 7PX 0.00000 0.00000 0.34697 0.00000 0.00000
10 7PY 0.00000 0.34697 0.00000 0.00000 0.19466
11 7PZ -0.08023 0.00000 0.00000 0.48890 0.00000
12 8PX 0.00000 0.00000 0.03784 0.00000 0.00000
13 8PY 0.00000 0.03784 0.00000 0.00000 0.02653
14 8PZ -0.00987 0.00000 0.00000 0.05274 0.00000
15 9PX 0.00000 0.00000 0.12842 0.00000 0.00000
16 9PY 0.00000 0.12842 0.00000 0.00000 2.05302
17 9PZ -0.03197 0.00000 0.00000 0.38912 0.00000
18 10D 0 -0.01583 0.00000 0.00000 0.08755 0.00000
19 10D+1 0.00000 0.00000 -0.03491 0.00000 0.00000
20 10D-1 0.00000 -0.03491 0.00000 0.00000 -0.07525
21 10D+2 0.00000 -0.05838 0.00000 0.00000 -0.10869
22 10D-2 0.00000 0.00000 -0.05838 0.00000 0.00000
23 11D 0 -0.02336 0.00000 0.00000 0.04774 0.00000
24 11D+1 0.00000 0.00000 -0.03882 0.00000 0.00000
25 11D-1 0.00000 -0.03882 0.00000 0.00000 0.04698
26 11D+2 0.00000 -0.06191 0.00000 0.00000 0.07013
27 11D-2 0.00000 0.00000 -0.06191 0.00000 0.00000
28 12F 0 0.00922 0.00000 0.00000 0.00746 0.00000
29 12F+1 0.00000 0.00000 -0.00739 0.00000 0.00000
30 12F-1 0.00000 -0.00739 0.00000 0.00000 -0.01274
31 12F+2 0.00000 0.01633 0.00000 0.00000 0.02426
32 12F-2 0.00000 0.00000 0.01633 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.01751 0.00000 0.00000 0.01181 0.00000
35 2 H 1S 0.08560 0.15753 0.00000 -0.03619 -0.06027
36 2S 0.13908 0.25452 0.00000 -0.06219 -0.19707
37 3S 0.05616 0.15900 0.00000 -0.08662 -1.79705
38 4PX 0.00000 0.00000 0.00118 0.00000 0.00000
39 4PY -0.00599 -0.00699 0.00000 0.00082 -0.01119
40 4PZ 0.00162 0.00271 0.00000 0.00271 0.00573
41 5PX 0.00000 0.00000 0.00770 0.00000 0.00000
42 5PY -0.01123 -0.00354 0.00000 0.00139 0.08310
43 5PZ 0.00153 0.00335 0.00000 0.01236 -0.01678
44 6D 0 -0.00137 -0.00011 0.00000 0.00099 0.00031
45 6D+1 0.00000 0.00000 0.00014 0.00000 0.00000
46 6D-1 -0.00095 -0.00120 0.00000 -0.00129 -0.00097
47 6D+2 -0.00215 -0.00102 0.00000 0.00048 0.00050
48 6D-2 0.00000 0.00000 -0.00189 0.00000 0.00000
49 3 H 1S 0.08560 -0.07877 0.13643 -0.03619 0.03014
50 2S 0.13908 -0.12726 0.22042 -0.06219 0.09854
51 3S 0.05616 -0.07950 0.13770 -0.08662 0.89853
52 4PX -0.00519 0.00353 -0.00495 0.00071 0.00810
53 4PY 0.00299 -0.00087 0.00353 -0.00041 0.00284
54 4PZ 0.00162 -0.00135 0.00234 0.00271 -0.00287
55 5PX -0.00973 0.00486 -0.00073 0.00120 -0.02683
56 5PY 0.00562 0.00489 0.00486 -0.00069 0.03664
57 5PZ 0.00153 -0.00167 0.00290 0.01236 0.00839
58 6D 0 -0.00137 0.00005 -0.00009 0.00099 -0.00016
59 6D+1 -0.00082 0.00058 -0.00086 -0.00112 0.00112
60 6D-1 0.00047 -0.00019 0.00058 0.00064 0.00097
61 6D+2 0.00108 -0.00167 -0.00038 -0.00024 -0.00166
62 6D-2 -0.00187 -0.00038 -0.00123 0.00041 -0.00124
63 4 H 1S 0.08560 -0.07877 -0.13643 -0.03619 0.03014
64 2S 0.13908 -0.12726 -0.22042 -0.06219 0.09854
65 3S 0.05616 -0.07950 -0.13770 -0.08662 0.89853
66 4PX 0.00519 -0.00353 -0.00495 -0.00071 -0.00810
67 4PY 0.00299 -0.00087 -0.00353 -0.00041 0.00284
68 4PZ 0.00162 -0.00135 -0.00234 0.00271 -0.00287
69 5PX 0.00973 -0.00486 -0.00073 -0.00120 0.02683
70 5PY 0.00562 0.00489 -0.00486 -0.00069 0.03664
71 5PZ 0.00153 -0.00167 -0.00290 0.01236 0.00839
72 6D 0 -0.00137 0.00005 0.00009 0.00099 -0.00016
73 6D+1 0.00082 -0.00058 -0.00086 0.00112 -0.00112
74 6D-1 0.00047 -0.00019 -0.00058 0.00064 0.00097
75 6D+2 0.00108 -0.00167 0.00038 -0.00024 -0.00166
76 6D-2 0.00187 0.00038 -0.00123 -0.00041 0.00124
11 12 13 14 15
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.14650 0.16205 0.26399 0.30195 0.30195
1 1 Si 1S 0.00000 0.03738 -0.02761 0.00000 0.00000
2 2S 0.00000 -0.11856 -0.08908 0.00000 0.00000
3 3S 0.00000 0.42397 -0.73361 0.00000 0.00000
4 4S 0.00000 0.01890 -0.10461 0.00000 0.00000
5 5S 0.00000 2.68122 1.23538 0.00000 0.00000
6 6PX -0.07282 0.00000 0.00000 0.00000 0.08970
7 6PY 0.00000 0.00000 0.00000 0.08970 0.00000
8 6PZ 0.00000 0.04133 -0.00973 0.00000 0.00000
9 7PX 0.19466 0.00000 0.00000 0.00000 -0.78898
10 7PY 0.00000 0.00000 0.00000 -0.78898 0.00000
11 7PZ 0.00000 -0.07246 0.12405 0.00000 0.00000
12 8PX 0.02653 0.00000 0.00000 0.00000 0.00047
13 8PY 0.00000 0.00000 0.00000 0.00047 0.00000
14 8PZ 0.00000 -0.01896 0.00012 0.00000 0.00000
15 9PX 2.05302 0.00000 0.00000 0.00000 -0.12351
16 9PY 0.00000 0.00000 0.00000 -0.12351 0.00000
17 9PZ 0.00000 -0.99706 -0.46230 0.00000 0.00000
18 10D 0 0.00000 0.02851 0.41819 0.00000 0.00000
19 10D+1 -0.07525 0.00000 0.00000 0.00000 0.10734
20 10D-1 0.00000 0.00000 0.00000 0.10734 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.24930 0.00000
22 10D-2 -0.10869 0.00000 0.00000 0.00000 0.24930
23 11D 0 0.00000 0.04932 0.04401 0.00000 0.00000
24 11D+1 0.04698 0.00000 0.00000 0.00000 0.03549
25 11D-1 0.00000 0.00000 0.00000 0.03549 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.06059 0.00000
27 11D-2 0.07013 0.00000 0.00000 0.00000 0.06059
28 12F 0 0.00000 0.00225 0.04474 0.00000 0.00000
29 12F+1 -0.01274 0.00000 0.00000 0.00000 -0.00260
30 12F-1 0.00000 0.00000 0.00000 -0.00260 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.00266 0.00000
32 12F-2 0.02426 0.00000 0.00000 0.00000 -0.00266
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00964 -0.06060 0.00000 0.00000
35 2 H 1S 0.00000 -0.04926 -0.03164 -0.02400 0.00000
36 2S 0.00000 0.04047 -0.39787 -0.47697 0.00000
37 3S 0.00000 -1.50084 0.16322 1.69446 0.00000
38 4PX 0.00752 0.00000 0.00000 0.00000 0.00319
39 4PY 0.00000 -0.01508 0.00530 0.02062 0.00000
40 4PZ 0.00000 0.00016 -0.00590 -0.00630 0.00000
41 5PX 0.02115 0.00000 0.00000 0.00000 -0.01503
42 5PY 0.00000 0.04104 0.03508 -0.09420 0.00000
43 5PZ 0.00000 -0.01446 -0.01913 0.02602 0.00000
44 6D 0 0.00000 0.00116 0.00034 -0.00449 0.00000
45 6D+1 0.00162 0.00000 0.00000 0.00000 -0.00068
46 6D-1 0.00000 0.00116 0.00034 -0.00725 0.00000
47 6D+2 0.00000 0.00071 0.00205 -0.01126 0.00000
48 6D-2 -0.00237 0.00000 0.00000 0.00000 -0.00065
49 3 H 1S -0.05220 -0.04926 -0.03164 0.01200 -0.02079
50 2S -0.17067 0.04047 -0.39787 0.23849 -0.41307
51 3S -1.55629 -1.50084 0.16322 -0.84723 1.46745
52 4PX -0.00651 -0.01306 0.00459 -0.00755 0.01626
53 4PY 0.00810 0.00754 -0.00265 0.00755 -0.00755
54 4PZ 0.00497 0.00016 -0.00590 0.00315 -0.00546
55 5PX 0.06761 0.03554 0.03038 0.03428 -0.07441
56 5PY -0.02683 -0.02052 -0.01754 -0.03483 0.03428
57 5PZ -0.01454 -0.01446 -0.01913 -0.01301 0.02254
58 6D 0 0.00027 0.00116 0.00034 0.00225 -0.00389
59 6D+1 -0.00032 0.00100 0.00029 0.00284 -0.00561
60 6D-1 0.00112 -0.00058 -0.00017 -0.00233 0.00284
61 6D+2 -0.00124 -0.00035 -0.00103 -0.00330 0.00460
62 6D-2 -0.00022 0.00061 0.00178 0.00460 -0.00861
63 4 H 1S 0.05220 -0.04926 -0.03164 0.01200 0.02079
64 2S 0.17067 0.04047 -0.39787 0.23849 0.41307
65 3S 1.55629 -1.50084 0.16322 -0.84723 -1.46745
66 4PX -0.00651 0.01306 -0.00459 0.00755 0.01626
67 4PY -0.00810 0.00754 -0.00265 0.00755 0.00755
68 4PZ -0.00497 0.00016 -0.00590 0.00315 0.00546
69 5PX 0.06761 -0.03554 -0.03038 -0.03428 -0.07441
70 5PY 0.02683 -0.02052 -0.01754 -0.03483 -0.03428
71 5PZ 0.01454 -0.01446 -0.01913 -0.01301 -0.02254
72 6D 0 -0.00027 0.00116 0.00034 0.00225 0.00389
73 6D+1 -0.00032 -0.00100 -0.00029 -0.00284 -0.00561
74 6D-1 -0.00112 -0.00058 -0.00017 -0.00233 -0.00284
75 6D+2 0.00124 -0.00035 -0.00103 -0.00330 -0.00460
76 6D-2 -0.00022 -0.00061 -0.00178 -0.00460 -0.00861
16 17 18 19 20
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.32341 0.32341 0.35546 0.43647 0.43647
1 1 Si 1S 0.00000 0.00000 -0.02370 0.00000 0.00000
2 2S 0.00000 0.00000 -0.03917 0.00000 0.00000
3 3S 0.00000 0.00000 -0.54665 0.00000 0.00000
4 4S 0.00000 0.00000 -0.07371 0.00000 0.00000
5 5S 0.00000 0.00000 1.54745 0.00000 0.00000
6 6PX 0.00350 0.00000 0.00000 0.00000 0.14163
7 6PY 0.00000 0.00350 0.00000 0.14163 0.00000
8 6PZ 0.00000 0.00000 0.13639 0.00000 0.00000
9 7PX -0.01270 0.00000 0.00000 0.00000 -0.16295
10 7PY 0.00000 -0.01270 0.00000 -0.16295 0.00000
11 7PZ 0.00000 0.00000 -1.13063 0.00000 0.00000
12 8PX -0.00062 0.00000 0.00000 0.00000 -0.07260
13 8PY 0.00000 -0.00062 0.00000 -0.07260 0.00000
14 8PZ 0.00000 0.00000 0.00316 0.00000 0.00000
15 9PX 0.08151 0.00000 0.00000 0.00000 3.27309
16 9PY 0.00000 0.08151 0.00000 3.27309 0.00000
17 9PZ 0.00000 0.00000 0.95732 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.09122 0.00000 0.00000
19 10D+1 0.78229 0.00000 0.00000 0.00000 -0.94417
20 10D-1 0.00000 0.78229 0.00000 -0.94417 0.00000
21 10D+2 0.00000 -0.55393 0.00000 -1.45864 0.00000
22 10D-2 -0.55393 0.00000 0.00000 0.00000 -1.45864
23 11D 0 0.00000 0.00000 -0.01647 0.00000 0.00000
24 11D+1 0.04998 0.00000 0.00000 0.00000 -0.09793
25 11D-1 0.00000 0.04998 0.00000 -0.09793 0.00000
26 11D+2 0.00000 -0.03248 0.00000 -0.14662 0.00000
27 11D-2 -0.03248 0.00000 0.00000 0.00000 -0.14662
28 12F 0 0.00000 0.00000 0.00659 0.00000 0.00000
29 12F+1 -0.01939 0.00000 0.00000 0.00000 -0.07836
30 12F-1 0.00000 -0.01939 0.00000 -0.07836 0.00000
31 12F+2 0.00000 0.00263 0.00000 0.18051 0.00000
32 12F-2 0.00263 0.00000 0.00000 0.00000 0.18051
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.03748 0.00000 0.00000
35 2 H 1S 0.00000 -0.00016 0.00544 0.09372 0.00000
36 2S 0.00000 -0.05836 0.04543 -0.52308 0.00000
37 3S 0.00000 -0.00398 -0.46090 -3.12145 0.00000
38 4PX -0.00841 0.00000 0.00000 0.00000 -0.00388
39 4PY 0.00000 0.00316 -0.00350 -0.02675 0.00000
40 4PZ 0.00000 0.00779 0.00712 0.00780 0.00000
41 5PX 0.00121 0.00000 0.00000 0.00000 0.02397
42 5PY 0.00000 0.01001 0.04059 0.41717 0.00000
43 5PZ 0.00000 0.00111 -0.07527 -0.12843 0.00000
44 6D 0 0.00000 -0.00364 0.00189 0.01012 0.00000
45 6D+1 0.00066 0.00000 0.00000 0.00000 0.00219
46 6D-1 0.00000 0.00553 0.00205 0.00638 0.00000
47 6D+2 0.00000 -0.00133 0.00472 0.01781 0.00000
48 6D-2 -0.00547 0.00000 0.00000 0.00000 -0.01163
49 3 H 1S -0.00014 0.00008 0.00544 -0.04686 0.08116
50 2S -0.05054 0.02918 0.04543 0.26154 -0.45300
51 3S -0.00345 0.00199 -0.46090 1.56073 -2.70326
52 4PX 0.00027 -0.00501 -0.00303 0.00991 -0.02103
53 4PY -0.00501 -0.00551 0.00175 -0.00960 0.00991
54 4PZ 0.00675 -0.00389 0.00712 -0.00390 0.00675
55 5PX 0.00781 -0.00381 0.03515 -0.17026 0.31887
56 5PY -0.00381 0.00341 -0.02030 0.12227 -0.17026
57 5PZ 0.00096 -0.00055 -0.07527 0.06421 -0.11122
58 6D 0 -0.00316 0.00182 0.00189 -0.00506 0.00876
59 6D+1 0.00431 -0.00211 0.00178 -0.00181 0.00534
60 6D-1 -0.00211 0.00187 -0.00103 0.00324 -0.00181
61 6D+2 -0.00179 -0.00443 -0.00236 -0.00427 -0.01275
62 6D-2 -0.00236 -0.00179 0.00409 -0.01275 0.01045
63 4 H 1S 0.00014 0.00008 0.00544 -0.04686 -0.08116
64 2S 0.05054 0.02918 0.04543 0.26154 0.45300
65 3S 0.00345 0.00199 -0.46090 1.56073 2.70326
66 4PX 0.00027 0.00501 0.00303 -0.00991 -0.02103
67 4PY 0.00501 -0.00551 0.00175 -0.00960 -0.00991
68 4PZ -0.00675 -0.00389 0.00712 -0.00390 -0.00675
69 5PX 0.00781 0.00381 -0.03515 0.17026 0.31887
70 5PY 0.00381 0.00341 -0.02030 0.12227 0.17026
71 5PZ -0.00096 -0.00055 -0.07527 0.06421 0.11122
72 6D 0 0.00316 0.00182 0.00189 -0.00506 -0.00876
73 6D+1 0.00431 0.00211 -0.00178 0.00181 0.00534
74 6D-1 0.00211 0.00187 -0.00103 0.00324 0.00181
75 6D+2 0.00179 -0.00443 -0.00236 -0.00427 0.01275
76 6D-2 -0.00236 0.00179 -0.00409 0.01275 0.01045
21 22 23 24 25
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 0.45368 0.55453 0.73600 0.73600 0.83731
1 1 Si 1S -0.03101 -0.04367 0.00000 0.00000 0.00000
2 2S -0.02294 0.09998 0.00000 0.00000 0.00000
3 3S -0.67804 -0.62753 0.00000 0.00000 0.00000
4 4S -0.45985 -0.18630 0.00000 0.00000 0.00000
5 5S 6.69164 2.68444 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.11153 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.11153 0.00000
8 6PZ -0.03329 -0.08276 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -0.98649 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.98649 0.00000
11 7PZ -0.21141 0.38480 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.00447 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.00447 0.00000
14 8PZ 0.03346 0.02097 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.69715 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.69715 0.00000
17 9PZ -1.42281 -0.72187 0.00000 0.00000 0.00000
18 10D 0 -1.33272 0.33985 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.88040 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.88040 0.00000
21 10D+2 0.00000 0.00000 0.00000 1.43245 0.00000
22 10D-2 0.00000 0.00000 1.43245 0.00000 0.00000
23 11D 0 -0.12910 -0.09584 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.03004 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.03004 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.04920 0.00000
27 11D-2 0.00000 0.00000 -0.04920 0.00000 0.00000
28 12F 0 0.15711 0.08133 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 -0.04035 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 -0.04035 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00981 0.00000
32 12F-2 0.00000 0.00000 0.00981 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.08350
34 12F-3 -0.32362 -0.11287 0.00000 0.00000 0.00000
35 2 H 1S 0.02347 0.08135 0.00000 0.03617 0.00000
36 2S -0.62630 0.66367 0.00000 1.72956 0.00000
37 3S -2.23494 -1.37839 0.00000 0.08929 0.00000
38 4PX 0.00000 0.00000 0.01675 0.00000 -0.04857
39 4PY -0.01187 -0.01883 0.00000 -0.00602 0.00000
40 4PZ 0.00829 0.00123 0.00000 0.00934 0.00000
41 5PX 0.00000 0.00000 -0.16903 0.00000 0.59515
42 5PY 0.33810 0.23189 0.00000 -0.00764 0.00000
43 5PZ -0.13414 -0.03407 0.00000 -0.08564 0.00000
44 6D 0 0.00348 0.00417 0.00000 -0.00644 0.00000
45 6D+1 0.00000 0.00000 0.00243 0.00000 0.00302
46 6D-1 0.01670 0.00142 0.00000 0.00062 0.00000
47 6D+2 0.01677 0.00538 0.00000 -0.00595 0.00000
48 6D-2 0.00000 0.00000 0.01223 0.00000 0.00077
49 3 H 1S 0.02347 0.08135 0.03133 -0.01809 0.00000
50 2S -0.62630 0.66367 1.49784 -0.86478 0.00000
51 3S -2.23494 -1.37839 0.07733 -0.04465 0.00000
52 4PX -0.01028 -0.01630 -0.00033 0.00986 0.02429
53 4PY 0.00593 0.00941 0.00986 0.01106 0.04207
54 4PZ 0.00829 0.00123 0.00809 -0.00467 0.00000
55 5PX 0.29281 0.20082 -0.04799 -0.06989 -0.29757
56 5PY -0.16905 -0.11594 -0.06989 -0.12868 -0.51541
57 5PZ -0.13414 -0.03407 -0.07417 0.04282 0.00000
58 6D 0 0.00348 0.00417 -0.00557 0.00322 0.00000
59 6D+1 0.01446 0.00123 0.00107 0.00078 -0.00151
60 6D-1 -0.00835 -0.00071 0.00078 0.00198 -0.00262
61 6D+2 -0.00839 -0.00269 0.00787 0.00769 -0.00067
62 6D-2 0.01453 0.00466 -0.00140 0.00787 -0.00039
63 4 H 1S 0.02347 0.08135 -0.03133 -0.01809 0.00000
64 2S -0.62630 0.66367 -1.49784 -0.86478 0.00000
65 3S -2.23494 -1.37839 -0.07733 -0.04465 0.00000
66 4PX 0.01028 0.01630 -0.00033 -0.00986 0.02429
67 4PY 0.00593 0.00941 -0.00986 0.01106 -0.04207
68 4PZ 0.00829 0.00123 -0.00809 -0.00467 0.00000
69 5PX -0.29281 -0.20082 -0.04799 0.06989 -0.29757
70 5PY -0.16905 -0.11594 0.06989 -0.12868 0.51541
71 5PZ -0.13414 -0.03407 0.07417 0.04282 0.00000
72 6D 0 0.00348 0.00417 0.00557 0.00322 0.00000
73 6D+1 -0.01446 -0.00123 0.00107 -0.00078 -0.00151
74 6D-1 -0.00835 -0.00071 -0.00078 0.00198 0.00262
75 6D+2 -0.00839 -0.00269 -0.00787 0.00769 0.00067
76 6D-2 -0.01453 -0.00466 -0.00140 -0.00787 -0.00039
26 27 28 29 30
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.89731 0.89731 1.01192 1.08949 1.08949
1 1 Si 1S 0.00000 0.00000 -0.00847 0.00000 0.00000
2 2S 0.00000 0.00000 -0.07974 0.00000 0.00000
3 3S 0.00000 0.00000 -0.35552 0.00000 0.00000
4 4S 0.00000 0.00000 0.08394 0.00000 0.00000
5 5S 0.00000 0.00000 -0.60945 0.00000 0.00000
6 6PX 0.00000 0.04403 0.00000 -0.06252 0.00000
7 6PY 0.04403 0.00000 0.00000 0.00000 -0.06252
8 6PZ 0.00000 0.00000 0.04822 0.00000 0.00000
9 7PX 0.00000 0.09322 0.00000 -0.97238 0.00000
10 7PY 0.09322 0.00000 0.00000 0.00000 -0.97238
11 7PZ 0.00000 0.00000 -0.17885 0.00000 0.00000
12 8PX 0.00000 -0.03388 0.00000 0.09286 0.00000
13 8PY -0.03388 0.00000 0.00000 0.00000 0.09286
14 8PZ 0.00000 0.00000 -0.02659 0.00000 0.00000
15 9PX 0.00000 0.06958 0.00000 -0.92288 0.00000
16 9PY 0.06958 0.00000 0.00000 0.00000 -0.92288
17 9PZ 0.00000 0.00000 -0.12070 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.76812 0.00000 0.00000
19 10D+1 0.00000 -0.52188 0.00000 0.04125 0.00000
20 10D-1 -0.52188 0.00000 0.00000 0.00000 0.04125
21 10D+2 -0.23424 0.00000 0.00000 0.00000 1.66379
22 10D-2 0.00000 -0.23424 0.00000 1.66379 0.00000
23 11D 0 0.00000 0.00000 -0.20295 0.00000 0.00000
24 11D+1 0.00000 0.05858 0.00000 0.14246 0.00000
25 11D-1 0.05858 0.00000 0.00000 0.00000 0.14246
26 11D+2 -0.00980 0.00000 0.00000 0.00000 -0.51360
27 11D-2 0.00000 -0.00980 0.00000 -0.51360 0.00000
28 12F 0 0.00000 0.00000 -0.36511 0.00000 0.00000
29 12F+1 0.00000 -0.19328 0.00000 -0.12880 0.00000
30 12F-1 -0.19328 0.00000 0.00000 0.00000 -0.12880
31 12F+2 -0.03721 0.00000 0.00000 0.00000 -0.10004
32 12F-2 0.00000 -0.03721 0.00000 -0.10004 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.08794 0.00000 0.00000
35 2 H 1S 0.02298 0.00000 -0.00683 0.00000 -0.00681
36 2S -0.12824 0.00000 0.16401 0.00000 0.60121
37 3S -0.33871 0.00000 0.26795 0.00000 1.49554
38 4PX 0.00000 -0.03047 0.00000 0.04191 0.00000
39 4PY -0.02934 0.00000 -0.00866 0.00000 0.03708
40 4PZ -0.05678 0.00000 -0.04764 0.00000 -0.03642
41 5PX 0.00000 0.37927 0.00000 -0.67412 0.00000
42 5PY 0.47140 0.00000 0.01496 0.00000 -0.73522
43 5PZ 0.65233 0.00000 0.63955 0.00000 0.58474
44 6D 0 -0.00111 0.00000 0.00075 0.00000 -0.01062
45 6D+1 0.00000 -0.00295 0.00000 -0.00358 0.00000
46 6D-1 0.00628 0.00000 0.00427 0.00000 -0.00810
47 6D+2 0.00654 0.00000 -0.00872 0.00000 -0.01172
48 6D-2 0.00000 0.00091 0.00000 0.02043 0.00000
49 3 H 1S -0.01149 0.01990 -0.00683 -0.00590 0.00340
50 2S 0.06412 -0.11106 0.16401 0.52066 -0.30060
51 3S 0.16936 -0.29333 0.26795 1.29518 -0.74777
52 4PX -0.00049 -0.02962 -0.00750 0.03829 0.00209
53 4PY -0.03019 -0.00049 0.00433 0.00209 0.04070
54 4PZ 0.02839 -0.04917 -0.04764 -0.03154 0.01821
55 5PX -0.03989 0.44837 0.01295 -0.71994 0.02646
56 5PY 0.40230 -0.03989 -0.00748 0.02646 -0.68939
57 5PZ -0.32617 0.56494 0.63955 0.50640 -0.29237
58 6D 0 0.00056 -0.00096 0.00075 -0.00920 0.00531
59 6D+1 -0.00400 0.00397 0.00370 -0.00697 0.00196
60 6D-1 -0.00064 -0.00400 -0.00214 0.00196 -0.00471
61 6D+2 0.00232 -0.00244 0.00436 0.01392 0.01240
62 6D-2 -0.00244 0.00513 -0.00755 -0.00368 0.01392
63 4 H 1S -0.01149 -0.01990 -0.00683 0.00590 0.00340
64 2S 0.06412 0.11106 0.16401 -0.52066 -0.30060
65 3S 0.16936 0.29333 0.26795 -1.29518 -0.74777
66 4PX 0.00049 -0.02962 0.00750 0.03829 -0.00209
67 4PY -0.03019 0.00049 0.00433 -0.00209 0.04070
68 4PZ 0.02839 0.04917 -0.04764 0.03154 0.01821
69 5PX 0.03989 0.44837 -0.01295 -0.71994 -0.02646
70 5PY 0.40230 0.03989 -0.00748 -0.02646 -0.68939
71 5PZ -0.32617 -0.56494 0.63955 -0.50640 -0.29237
72 6D 0 0.00056 0.00096 0.00075 0.00920 0.00531
73 6D+1 0.00400 0.00397 -0.00370 -0.00697 -0.00196
74 6D-1 -0.00064 0.00400 -0.00214 -0.00196 -0.00471
75 6D+2 0.00232 0.00244 0.00436 -0.01392 0.01240
76 6D-2 0.00244 0.00513 0.00755 -0.00368 -0.01392
31 32 33 34 35
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 1.16035 1.16035 1.16849 1.23535 1.23535
1 1 Si 1S 0.00000 0.00000 0.02051 0.00000 0.00000
2 2S 0.00000 0.00000 0.20308 0.00000 0.00000
3 3S 0.00000 0.00000 0.88014 0.00000 0.00000
4 4S 0.00000 0.00000 -0.25209 0.00000 0.00000
5 5S 0.00000 0.00000 2.28252 0.00000 0.00000
6 6PX 0.00000 -0.00540 0.00000 0.00000 -0.04108
7 6PY -0.00540 0.00000 0.00000 -0.04108 0.00000
8 6PZ 0.00000 0.00000 -0.00708 0.00000 0.00000
9 7PX 0.00000 -1.00280 0.00000 0.00000 1.01175
10 7PY -1.00280 0.00000 0.00000 1.01175 0.00000
11 7PZ 0.00000 0.00000 -0.47736 0.00000 0.00000
12 8PX 0.00000 0.04518 0.00000 0.00000 0.00062
13 8PY 0.04518 0.00000 0.00000 0.00062 0.00000
14 8PZ 0.00000 0.00000 0.02746 0.00000 0.00000
15 9PX 0.00000 -1.09266 0.00000 0.00000 1.27160
16 9PY -1.09266 0.00000 0.00000 1.27160 0.00000
17 9PZ 0.00000 0.00000 -0.48744 0.00000 0.00000
18 10D 0 0.00000 0.00000 -1.06599 0.00000 0.00000
19 10D+1 0.00000 1.28421 0.00000 0.00000 -0.64179
20 10D-1 1.28421 0.00000 0.00000 -0.64179 0.00000
21 10D+2 0.38676 0.00000 0.00000 -0.79219 0.00000
22 10D-2 0.00000 0.38676 0.00000 0.00000 -0.79219
23 11D 0 0.00000 0.00000 0.96571 0.00000 0.00000
24 11D+1 0.00000 -1.00056 0.00000 0.00000 -0.33184
25 11D-1 -1.00056 0.00000 0.00000 -0.33184 0.00000
26 11D+2 0.19178 0.00000 0.00000 0.65059 0.00000
27 11D-2 0.00000 0.19178 0.00000 0.00000 0.65059
28 12F 0 0.00000 0.00000 -0.09668 0.00000 0.00000
29 12F+1 0.00000 -0.03950 0.00000 0.00000 -0.42861
30 12F-1 -0.03950 0.00000 0.00000 -0.42861 0.00000
31 12F+2 -0.21588 0.00000 0.00000 0.37440 0.00000
32 12F-2 0.00000 -0.21588 0.00000 0.00000 0.37440
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.38517 0.00000 0.00000
35 2 H 1S 0.01299 0.00000 -0.01692 -0.00314 0.00000
36 2S 0.61657 0.00000 -0.37954 -0.90796 0.00000
37 3S 1.30859 0.00000 -0.99112 -1.14104 0.00000
38 4PX 0.00000 -0.01543 0.00000 0.00000 0.05835
39 4PY 0.02949 0.00000 -0.02367 -0.01962 0.00000
40 4PZ -0.01447 0.00000 -0.00462 -0.01815 0.00000
41 5PX 0.00000 0.29463 0.00000 0.00000 -0.64090
42 5PY -0.67880 0.00000 0.51870 0.52849 0.00000
43 5PZ 0.07605 0.00000 -0.13074 0.05851 0.00000
44 6D 0 -0.02190 0.00000 -0.00095 -0.00998 0.00000
45 6D+1 0.00000 -0.00249 0.00000 0.00000 0.00803
46 6D-1 0.01758 0.00000 0.02352 0.01624 0.00000
47 6D+2 -0.01747 0.00000 -0.00294 0.01377 0.00000
48 6D-2 0.00000 -0.00158 0.00000 0.00000 -0.02923
49 3 H 1S -0.00649 0.01125 -0.01692 0.00157 -0.00272
50 2S -0.30829 0.53397 -0.37954 0.45398 -0.78631
51 3S -0.65429 1.13327 -0.99112 0.57052 -0.98817
52 4PX -0.01945 0.01826 -0.02050 0.03376 -0.00013
53 4PY -0.00420 -0.01945 0.01183 0.03886 0.03376
54 4PZ 0.00724 -0.01253 -0.00462 0.00907 -0.01572
55 5PX 0.42151 -0.43544 0.44921 -0.50636 0.23614
56 5PY 0.05127 0.42151 -0.25935 -0.34855 -0.50636
57 5PZ -0.03802 0.06586 -0.13074 -0.02926 0.05067
58 6D 0 0.01095 -0.01897 -0.00095 0.00499 -0.00864
59 6D+1 -0.00869 0.01256 0.02037 -0.00356 0.01419
60 6D-1 0.00253 -0.00869 -0.01176 0.01008 -0.00356
61 6D+2 -0.00555 0.00688 0.00147 -0.01848 -0.01862
62 6D-2 0.00688 -0.01350 -0.00255 -0.01862 0.00302
63 4 H 1S -0.00649 -0.01125 -0.01692 0.00157 0.00272
64 2S -0.30829 -0.53397 -0.37954 0.45398 0.78631
65 3S -0.65429 -1.13327 -0.99112 0.57052 0.98817
66 4PX 0.01945 0.01826 0.02050 -0.03376 -0.00013
67 4PY -0.00420 0.01945 0.01183 0.03886 -0.03376
68 4PZ 0.00724 0.01253 -0.00462 0.00907 0.01572
69 5PX -0.42151 -0.43544 -0.44921 0.50636 0.23614
70 5PY 0.05127 -0.42151 -0.25935 -0.34855 0.50636
71 5PZ -0.03802 -0.06586 -0.13074 -0.02926 -0.05067
72 6D 0 0.01095 0.01897 -0.00095 0.00499 0.00864
73 6D+1 0.00869 0.01256 -0.02037 0.00356 0.01419
74 6D-1 0.00253 0.00869 -0.01176 0.01008 0.00356
75 6D+2 -0.00555 -0.00688 0.00147 -0.01848 0.01862
76 6D-2 -0.00688 -0.01350 0.00255 0.01862 0.00302
36 37 38 39 40
(A1)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.34220 1.43905 1.45009 1.45009 1.57225
1 1 Si 1S 0.00355 0.00071 0.00000 0.00000 0.00000
2 2S -0.04391 0.15481 0.00000 0.00000 0.00000
3 3S -0.02073 0.34752 0.00000 0.00000 0.00000
4 4S -0.05187 -0.03334 0.00000 0.00000 0.00000
5 5S 0.89991 -0.55761 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.03863 0.00000 -0.01125
7 6PY 0.00000 0.00000 0.00000 0.03863 0.00000
8 6PZ 0.05866 0.02813 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -0.18426 0.00000 -0.21025
10 7PY 0.00000 0.00000 0.00000 -0.18426 0.00000
11 7PZ -0.34267 -0.20072 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.03859 0.00000 0.01820
13 8PY 0.00000 0.00000 0.00000 -0.03859 0.00000
14 8PZ -0.04479 -0.03217 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.64426 0.00000 0.31229
16 9PY 0.00000 0.00000 0.00000 -0.64426 0.00000
17 9PZ -0.44027 -0.03381 0.00000 0.00000 0.00000
18 10D 0 -0.13012 0.73341 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.04161 0.00000 -0.68727
20 10D-1 0.00000 0.00000 0.00000 0.04161 0.00000
21 10D+2 0.00000 0.00000 0.00000 1.32807 0.00000
22 10D-2 0.00000 0.00000 1.32807 0.00000 -0.78027
23 11D 0 0.30312 -0.14343 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.30551 0.00000 0.09230
25 11D-1 0.00000 0.00000 0.00000 -0.30551 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.02943 0.00000
27 11D-2 0.00000 0.00000 -0.02943 0.00000 0.21190
28 12F 0 1.05179 0.03294 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.95053 0.00000 0.64722
30 12F-1 0.00000 0.00000 0.00000 0.95053 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.45701 0.00000
32 12F-2 0.00000 0.00000 -0.45701 0.00000 1.18580
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.20953 1.14540 0.00000 0.00000 0.00000
35 2 H 1S 0.05568 -0.13208 0.00000 -0.06967 0.00000
36 2S -0.52993 0.75614 0.00000 1.00918 0.00000
37 3S -0.11205 -0.21581 0.00000 0.28552 0.00000
38 4PX 0.00000 0.00000 0.04434 0.00000 -0.04022
39 4PY 0.01284 -0.05285 0.00000 -0.03882 0.00000
40 4PZ -0.04056 -0.01513 0.00000 -0.04027 0.00000
41 5PX 0.00000 0.00000 -0.69290 0.00000 0.58193
42 5PY 0.11196 0.37874 0.00000 0.27169 0.00000
43 5PZ 0.45337 0.36747 0.00000 0.64042 0.00000
44 6D 0 -0.00040 -0.01119 0.00000 0.00081 0.00000
45 6D+1 0.00000 0.00000 -0.02383 0.00000 0.01308
46 6D-1 0.00300 -0.02332 0.00000 -0.01183 0.00000
47 6D+2 0.01693 -0.00520 0.00000 -0.00703 0.00000
48 6D-2 0.00000 0.00000 -0.00730 0.00000 -0.01735
49 3 H 1S 0.05568 -0.13208 -0.06034 0.03484 0.08076
50 2S -0.52993 0.75614 0.87398 -0.50459 -0.63313
51 3S -0.11205 -0.21581 0.24727 -0.14276 -0.02373
52 4PX 0.01112 -0.04577 -0.01803 0.03601 -0.00164
53 4PY -0.00642 0.02642 0.03601 0.02355 -0.02228
54 4PZ -0.04056 -0.01513 -0.03487 0.02013 -0.06074
55 5PX 0.09696 0.32800 0.03055 -0.41768 0.15659
56 5PY -0.05598 -0.18937 -0.41768 -0.45175 0.24557
57 5PZ 0.45337 0.36747 0.55462 -0.32021 0.74412
58 6D 0 -0.00040 -0.01119 0.00070 -0.00041 0.02561
59 6D+1 0.00260 -0.02020 -0.01483 -0.00520 -0.01102
60 6D-1 -0.00150 0.01166 -0.00520 -0.02083 0.01391
61 6D+2 -0.00847 0.00260 -0.00011 -0.00723 -0.00994
62 6D-2 0.01466 -0.00450 -0.00710 -0.00011 -0.00014
63 4 H 1S 0.05568 -0.13208 0.06034 0.03484 -0.08076
64 2S -0.52993 0.75614 -0.87398 -0.50459 0.63313
65 3S -0.11205 -0.21581 -0.24727 -0.14276 0.02373
66 4PX -0.01112 0.04577 -0.01803 -0.03601 -0.00164
67 4PY -0.00642 0.02642 -0.03601 0.02355 0.02228
68 4PZ -0.04056 -0.01513 0.03487 0.02013 0.06074
69 5PX -0.09696 -0.32800 0.03055 0.41768 0.15659
70 5PY -0.05598 -0.18937 0.41768 -0.45175 -0.24557
71 5PZ 0.45337 0.36747 -0.55462 -0.32021 -0.74412
72 6D 0 -0.00040 -0.01119 -0.00070 -0.00041 -0.02561
73 6D+1 -0.00260 0.02020 -0.01483 0.00520 -0.01102
74 6D-1 -0.00150 0.01166 0.00520 -0.02083 -0.01391
75 6D+2 -0.00847 0.00260 0.00011 -0.00723 0.00994
76 6D-2 -0.01466 0.00450 -0.00710 0.00011 -0.00014
41 42 43 44 45
(E)--V (A2)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 1.57225 1.59461 1.62614 1.79775 1.79775
1 1 Si 1S 0.00000 0.00000 0.08905 0.00000 0.00000
2 2S 0.00000 0.00000 -0.31250 0.00000 0.00000
3 3S 0.00000 0.00000 1.54439 0.00000 0.00000
4 4S 0.00000 0.00000 0.86410 0.00000 0.00000
5 5S 0.00000 0.00000 4.03909 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.18459
7 6PY -0.01125 0.00000 0.00000 -0.18459 0.00000
8 6PZ 0.00000 0.00000 0.02274 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 2.54445
10 7PY -0.21025 0.00000 0.00000 2.54445 0.00000
11 7PZ 0.00000 0.00000 -1.24171 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.30432
13 8PY 0.01820 0.00000 0.00000 0.30432 0.00000
14 8PZ 0.00000 0.00000 -0.02143 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 1.08553
16 9PY 0.31229 0.00000 0.00000 1.08553 0.00000
17 9PZ 0.00000 0.00000 -0.68579 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.73961 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.59703
20 10D-1 -0.68727 0.00000 0.00000 -0.59703 0.00000
21 10D+2 -0.78027 0.00000 0.00000 -1.06359 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -1.06359
23 11D 0 0.00000 0.00000 -0.77477 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.77182
25 11D-1 0.09230 0.00000 0.00000 -0.77182 0.00000
26 11D+2 0.21190 0.00000 0.00000 -1.21527 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.21527
28 12F 0 0.00000 0.00000 0.58109 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.24936
30 12F-1 0.64722 0.00000 0.00000 -0.24936 0.00000
31 12F+2 1.18580 0.00000 0.00000 0.78584 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.78584
33 12F+3 0.00000 1.51385 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -1.14585 0.00000 0.00000
35 2 H 1S 0.09325 0.00000 -0.02153 -0.10177 0.00000
36 2S -0.73107 0.00000 -1.59550 -2.24998 0.00000
37 3S -0.02741 0.00000 -1.35232 -1.33106 0.00000
38 4PX 0.00000 -0.06363 0.00000 0.00000 -0.02555
39 4PY 0.01123 0.00000 -0.06553 -0.14930 0.00000
40 4PZ -0.07013 0.00000 0.03146 0.03419 0.00000
41 5PX 0.00000 0.74578 0.00000 0.00000 0.25448
42 5PY 0.01481 0.00000 1.30892 1.90720 0.00000
43 5PZ 0.85924 0.00000 -0.49915 -0.50848 0.00000
44 6D 0 0.02957 0.00000 0.00435 0.01759 0.00000
45 6D+1 0.00000 -0.01198 0.00000 0.00000 0.00153
46 6D-1 -0.01905 0.00000 0.01396 0.01056 0.00000
47 6D+2 0.00560 0.00000 0.02086 0.01587 0.00000
48 6D-2 0.00000 -0.04593 0.00000 0.00000 -0.00570
49 3 H 1S -0.04663 0.00000 -0.02153 0.05089 -0.08814
50 2S 0.36554 0.00000 -1.59550 1.12499 -1.94854
51 3S 0.01370 0.00000 -1.35232 0.66553 -1.15273
52 4PX -0.02228 0.03182 -0.05675 0.05359 -0.11836
53 4PY -0.02736 0.05511 0.03276 -0.05649 0.05359
54 4PZ 0.03507 0.00000 0.03146 -0.01709 0.02961
55 5PX 0.24557 -0.37289 1.13356 -0.71565 1.49402
56 5PY 0.44015 -0.64586 -0.65446 0.66766 -0.71565
57 5PZ -0.42962 0.00000 -0.49915 0.25424 -0.44036
58 6D 0 -0.01479 0.00000 0.00435 -0.00879 0.01523
59 6D+1 0.01391 0.00599 0.01209 -0.00391 0.00831
60 6D-1 0.00505 0.01038 -0.00698 0.00379 -0.00391
61 6D+2 -0.01161 0.03978 -0.01043 -0.00031 -0.00934
62 6D-2 -0.00994 0.02297 0.01807 -0.00934 0.01048
63 4 H 1S -0.04663 0.00000 -0.02153 0.05089 0.08814
64 2S 0.36554 0.00000 -1.59550 1.12499 1.94854
65 3S 0.01370 0.00000 -1.35232 0.66553 1.15273
66 4PX 0.02228 0.03182 0.05675 -0.05359 -0.11836
67 4PY -0.02736 -0.05511 0.03276 -0.05649 -0.05359
68 4PZ 0.03507 0.00000 0.03146 -0.01709 -0.02961
69 5PX -0.24557 -0.37289 -1.13356 0.71565 1.49402
70 5PY 0.44015 0.64586 -0.65446 0.66766 0.71565
71 5PZ -0.42962 0.00000 -0.49915 0.25424 0.44036
72 6D 0 -0.01479 0.00000 0.00435 -0.00879 -0.01523
73 6D+1 -0.01391 0.00599 -0.01209 0.00391 0.00831
74 6D-1 0.00505 -0.01038 -0.00698 0.00379 0.00391
75 6D+2 -0.01161 -0.03978 -0.01043 -0.00031 0.00934
76 6D-2 0.00994 0.02297 -0.01807 0.00934 0.01048
46 47 48 49 50
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 2.45336 2.63005 2.63005 2.79536 3.12992
1 1 Si 1S 0.00477 0.00000 0.00000 0.00541 0.00000
2 2S -0.68613 0.00000 0.00000 0.66292 0.00000
3 3S -1.13488 0.00000 0.00000 1.29765 0.00000
4 4S 1.07070 0.00000 0.00000 -1.08798 0.00000
5 5S 0.58784 0.00000 0.00000 0.17100 0.00000
6 6PX 0.00000 0.54673 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.54673 0.00000 0.73331
8 6PZ -0.79005 0.00000 0.00000 -0.14515 0.00000
9 7PX 0.00000 1.68620 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 1.68620 0.00000 4.22169
11 7PZ -1.27303 0.00000 0.00000 -0.39171 0.00000
12 8PX 0.00000 -1.14725 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -1.14725 0.00000 -1.51016
14 8PZ 1.57190 0.00000 0.00000 0.32080 0.00000
15 9PX 0.00000 0.05048 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.05048 0.00000 0.95707
17 9PZ 0.34412 0.00000 0.00000 0.02177 0.00000
18 10D 0 0.09953 0.00000 0.00000 -0.15985 0.00000
19 10D+1 0.00000 -0.22889 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.22889 0.00000 -1.03967
21 10D+2 0.00000 0.00000 -0.39883 0.00000 -1.64931
22 10D-2 0.00000 -0.39883 0.00000 0.00000 0.00000
23 11D 0 0.01802 0.00000 0.00000 -0.12374 0.00000
24 11D+1 0.00000 -0.23606 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.23606 0.00000 -0.51941
26 11D+2 0.00000 0.00000 -0.35078 0.00000 -0.83632
27 11D-2 0.00000 -0.35078 0.00000 0.00000 0.00000
28 12F 0 0.05037 0.00000 0.00000 0.31312 0.00000
29 12F+1 0.00000 -0.18051 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 -0.18051 0.00000 -0.35470
31 12F+2 0.00000 0.00000 0.36416 0.00000 0.69288
32 12F-2 0.00000 0.36416 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.10913 0.00000 0.00000 -0.54904 0.00000
35 2 H 1S 0.08561 0.00000 -0.85866 -0.82446 0.95259
36 2S -0.05586 0.00000 0.02436 0.46617 -4.10976
37 3S -0.04637 0.00000 -0.69329 -0.37918 -0.78767
38 4PX 0.00000 -0.00928 0.00000 0.00000 0.00000
39 4PY 0.02032 0.00000 -0.00235 -0.02880 -0.08836
40 4PZ -0.01383 0.00000 -0.00743 0.01188 0.01970
41 5PX 0.00000 0.06548 0.00000 0.00000 0.00000
42 5PY 0.02599 0.00000 0.48257 0.12914 1.71223
43 5PZ 0.15450 0.00000 -0.13320 -0.08800 -0.52923
44 6D 0 0.00428 0.00000 0.07179 0.10271 0.05927
45 6D+1 0.00000 0.02985 0.00000 0.00000 0.00000
46 6D-1 0.02416 0.00000 0.14535 0.05754 -0.00707
47 6D+2 0.04037 0.00000 0.20460 0.09900 -0.01918
48 6D-2 0.00000 0.06178 0.00000 0.00000 0.00000
49 3 H 1S 0.08561 -0.74362 0.42933 -0.82446 -0.47630
50 2S -0.05586 0.02109 -0.01218 0.46617 2.05488
51 3S -0.04637 -0.60040 0.34664 -0.37918 0.39384
52 4PX 0.01760 -0.00408 -0.00300 -0.02494 0.03396
53 4PY -0.01016 -0.00300 -0.00755 0.01440 -0.02954
54 4PZ -0.01383 -0.00643 0.00371 0.01188 -0.00985
55 5PX 0.02250 0.37830 -0.18061 0.11184 -0.71149
56 5PY -0.01299 -0.18061 0.16975 -0.06457 0.47989
57 5PZ 0.15450 -0.11536 0.06660 -0.08800 0.26461
58 6D 0 0.00428 0.06217 -0.03589 0.10271 -0.02963
59 6D+1 0.02092 0.11647 -0.05001 0.04983 -0.01288
60 6D-1 -0.01208 -0.05001 0.05873 -0.02877 -0.02939
61 6D+2 -0.02019 -0.06184 0.09749 -0.04950 -0.07036
62 6D-2 0.03496 0.16890 -0.06184 0.08574 -0.02955
63 4 H 1S 0.08561 0.74362 0.42933 -0.82446 -0.47630
64 2S -0.05586 -0.02109 -0.01218 0.46617 2.05488
65 3S -0.04637 0.60040 0.34664 -0.37918 0.39384
66 4PX -0.01760 -0.00408 0.00300 0.02494 -0.03396
67 4PY -0.01016 0.00300 -0.00755 0.01440 -0.02954
68 4PZ -0.01383 0.00643 0.00371 0.01188 -0.00985
69 5PX -0.02250 0.37830 0.18061 -0.11184 0.71149
70 5PY -0.01299 0.18061 0.16975 -0.06457 0.47989
71 5PZ 0.15450 0.11536 0.06660 -0.08800 0.26461
72 6D 0 0.00428 -0.06217 -0.03589 0.10271 -0.02963
73 6D+1 -0.02092 0.11647 0.05001 -0.04983 0.01288
74 6D-1 -0.01208 0.05001 0.05873 -0.02877 -0.02939
75 6D+2 -0.02019 0.06184 0.09749 -0.04950 -0.07036
76 6D-2 -0.03496 0.16890 0.06184 -0.08574 0.02955
51 52 53 54 55
(E)--V (A2)--V (E)--V (E)--V (E)--V
Eigenvalues -- 3.12992 3.43609 3.47634 3.47634 3.63403
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 0.73331 0.00000 -0.03758 0.00000 0.02218
7 6PY 0.00000 0.00000 0.00000 -0.03758 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 4.22169 0.00000 -0.31119 0.00000 0.09027
10 7PY 0.00000 0.00000 0.00000 -0.31119 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -1.51016 0.00000 0.09022 0.00000 -0.04511
13 8PY 0.00000 0.00000 0.00000 0.09022 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.95707 0.00000 -0.01520 0.00000 0.13828
16 9PY 0.00000 0.00000 0.00000 -0.01520 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 -1.03967 0.00000 0.00536 0.00000 -0.16487
20 10D-1 0.00000 0.00000 0.00000 0.00536 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.18958 0.00000
22 10D-2 -1.64931 0.00000 0.18958 0.00000 -0.08485
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 -0.51941 0.00000 0.00648 0.00000 0.07544
25 11D-1 0.00000 0.00000 0.00000 0.00648 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.00510 0.00000
27 11D-2 -0.83632 0.00000 -0.00510 0.00000 -0.12201
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 -0.35470 0.00000 -0.02017 0.00000 0.11891
30 12F-1 0.00000 0.00000 0.00000 -0.02017 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.05924 0.00000
32 12F-2 0.69288 0.00000 -0.05924 0.00000 -0.18947
33 12F+3 0.00000 -0.03798 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 0.00000 0.00000 -0.07234 0.00000
36 2S 0.00000 0.00000 0.00000 0.28771 0.00000
37 3S 0.00000 0.00000 0.00000 0.01667 0.00000
38 4PX -0.00993 -0.07668 -0.00020 0.00000 0.05341
39 4PY 0.00000 0.00000 0.00000 0.01757 0.00000
40 4PZ 0.00000 0.00000 0.00000 0.08677 0.00000
41 5PX 0.06911 0.01868 -0.04123 0.00000 -0.04517
42 5PY 0.00000 0.00000 0.00000 -0.10138 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00683 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.62223 0.00000
45 6D+1 -0.03683 0.42138 0.33439 0.00000 0.75316
46 6D-1 0.00000 0.00000 0.00000 0.14846 0.00000
47 6D+2 0.00000 0.00000 0.00000 -0.37033 0.00000
48 6D-2 -0.08742 0.39111 -0.08400 0.00000 0.05499
49 3 H 1S 0.82497 0.00000 -0.06265 0.03617 0.11822
50 2S -3.55916 0.00000 0.24916 -0.14385 -0.19464
51 3S -0.68214 0.00000 0.01444 -0.00834 -0.06120
52 4PX -0.06875 0.03834 0.01313 -0.00770 0.05443
53 4PY 0.03396 0.06641 -0.00770 0.00424 -0.00059
54 4PZ 0.01706 0.00000 0.07514 -0.04338 -0.02383
55 5PX 1.30145 -0.00934 -0.08635 0.02605 0.00253
56 5PY -0.71149 -0.01618 0.02605 -0.05627 -0.02754
57 5PZ -0.45832 0.00000 0.00592 -0.00342 0.00314
58 6D 0 0.05133 0.00000 0.53886 -0.31111 -0.30351
59 6D+1 -0.01451 -0.21069 0.19494 0.08051 0.21753
60 6D-1 -0.01288 -0.36493 0.08051 0.28791 0.30924
61 6D+2 -0.02955 -0.33871 0.12398 -0.15558 -0.01132
62 6D-2 -0.03624 -0.19555 -0.29875 0.12398 0.07459
63 4 H 1S -0.82497 0.00000 0.06265 0.03617 -0.11822
64 2S 3.55916 0.00000 -0.24916 -0.14385 0.19464
65 3S 0.68214 0.00000 -0.01444 -0.00834 0.06120
66 4PX -0.06875 0.03834 0.01313 0.00770 0.05443
67 4PY -0.03396 -0.06641 0.00770 0.00424 0.00059
68 4PZ -0.01706 0.00000 -0.07514 -0.04338 0.02383
69 5PX 1.30145 -0.00934 -0.08635 -0.02605 0.00253
70 5PY 0.71149 0.01618 -0.02605 -0.05627 0.02754
71 5PZ 0.45832 0.00000 -0.00592 -0.00342 -0.00314
72 6D 0 -0.05133 0.00000 -0.53886 -0.31111 0.30351
73 6D+1 -0.01451 -0.21069 0.19494 -0.08051 0.21753
74 6D-1 0.01288 0.36493 -0.08051 0.28791 -0.30924
75 6D+2 0.02955 0.33871 -0.12398 -0.15558 0.01132
76 6D-2 -0.03624 -0.19555 -0.29875 -0.12398 0.07459
56 57 58 59 60
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 3.63403 3.63665 3.73671 3.83385 3.83385
1 1 Si 1S 0.00000 0.01041 0.03026 0.00000 0.00000
2 2S 0.00000 0.64768 1.95223 0.00000 0.00000
3 3S 0.00000 1.43030 4.28477 0.00000 0.00000
4 4S 0.00000 -0.95014 -2.82695 0.00000 0.00000
5 5S 0.00000 0.25639 0.09097 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.01539 0.00000
7 6PY 0.02218 0.00000 0.00000 0.00000 0.01539
8 6PZ 0.00000 -0.06979 -0.24435 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.47942 0.00000
10 7PY 0.09027 0.00000 0.00000 0.00000 0.47942
11 7PZ 0.00000 -0.16878 -1.08259 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.10551 0.00000
13 8PY -0.04511 0.00000 0.00000 0.00000 -0.10551
14 8PZ 0.00000 0.10917 0.50503 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.38921 0.00000
16 9PY 0.13828 0.00000 0.00000 0.00000 -0.38921
17 9PZ 0.00000 -0.18850 -0.08581 0.00000 0.00000
18 10D 0 0.00000 -0.22983 -0.49885 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.08429 0.00000
20 10D-1 -0.16487 0.00000 0.00000 0.00000 0.08429
21 10D+2 -0.08485 0.00000 0.00000 0.00000 -0.02438
22 10D-2 0.00000 0.00000 0.00000 -0.02438 0.00000
23 11D 0 0.00000 -0.26440 -0.22089 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.15522 0.00000
25 11D-1 0.07544 0.00000 0.00000 0.00000 -0.15522
26 11D+2 -0.12201 0.00000 0.00000 0.00000 0.11895
27 11D-2 0.00000 0.00000 0.00000 0.11895 0.00000
28 12F 0 0.00000 0.17639 0.22466 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.15182 0.00000
30 12F-1 0.11891 0.00000 0.00000 0.00000 -0.15182
31 12F+2 -0.18947 0.00000 0.00000 0.00000 -0.20949
32 12F-2 0.00000 0.00000 0.00000 -0.20949 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.11157 -0.70463 0.00000 0.00000
35 2 H 1S 0.13651 0.07337 0.10670 0.00000 0.18660
36 2S -0.22476 -0.48454 -1.29527 0.00000 -0.38228
37 3S -0.07066 -0.14334 -0.19381 0.00000 0.40056
38 4PX 0.00000 0.00000 0.00000 -0.56216 0.00000
39 4PY 0.05477 -0.12304 -0.25112 0.00000 0.25168
40 4PZ -0.02752 -0.16950 0.06895 0.00000 -0.21793
41 5PX 0.00000 0.00000 0.00000 0.18432 0.00000
42 5PY 0.01843 0.29316 0.77476 0.00000 -0.08051
43 5PZ 0.00363 -0.02199 -0.28280 0.00000 -0.01524
44 6D 0 -0.35046 0.12506 -0.31417 0.00000 0.04430
45 6D+1 0.00000 0.00000 0.00000 -0.03007 0.00000
46 6D-1 0.03899 0.34731 -0.20151 0.00000 0.16042
47 6D+2 0.08112 -0.40848 -0.09226 0.00000 -0.05588
48 6D-2 0.00000 0.00000 0.00000 0.64717 0.00000
49 3 H 1S -0.06826 0.07337 0.10670 0.16160 -0.09330
50 2S 0.11238 -0.48454 -1.29527 -0.33107 0.19114
51 3S 0.03533 -0.14334 -0.19381 0.34690 -0.20028
52 4PX -0.00059 -0.10656 -0.21748 0.04822 -0.35240
53 4PY 0.05375 0.06152 0.12556 -0.35240 -0.35870
54 4PZ 0.01376 -0.16950 0.06895 -0.18874 0.10897
55 5PX -0.02754 0.25389 0.67096 -0.01430 0.11467
56 5PY -0.02927 -0.14658 -0.38738 0.11467 0.11811
57 5PZ -0.00181 -0.02199 -0.28280 -0.01320 0.00762
58 6D 0 0.17523 0.12506 -0.31417 0.03836 -0.02215
59 6D+1 0.30924 0.30078 -0.17451 0.11280 -0.08248
60 6D-1 0.57462 -0.17366 0.10075 -0.08248 0.01755
61 6D+2 0.06152 0.20424 0.04613 0.30443 0.47141
62 6D-2 -0.01132 -0.35376 -0.07990 0.11989 0.30443
63 4 H 1S -0.06826 0.07337 0.10670 -0.16160 -0.09330
64 2S 0.11238 -0.48454 -1.29527 0.33107 0.19114
65 3S 0.03533 -0.14334 -0.19381 -0.34690 -0.20028
66 4PX 0.00059 0.10656 0.21748 0.04822 0.35240
67 4PY 0.05375 0.06152 0.12556 0.35240 -0.35870
68 4PZ 0.01376 -0.16950 0.06895 0.18874 0.10897
69 5PX 0.02754 -0.25389 -0.67096 -0.01430 -0.11467
70 5PY -0.02927 -0.14658 -0.38738 -0.11467 0.11811
71 5PZ -0.00181 -0.02199 -0.28280 0.01320 0.00762
72 6D 0 0.17523 0.12506 -0.31417 -0.03836 -0.02215
73 6D+1 -0.30924 -0.30078 0.17451 0.11280 0.08248
74 6D-1 0.57462 -0.17366 0.10075 0.08248 0.01755
75 6D+2 0.06152 0.20424 0.04613 -0.30443 0.47141
76 6D-2 0.01132 0.35376 0.07990 0.11989 -0.30443
61 62 63 64 65
(A1)--V (E)--V (E)--V (A2)--V (E)--V
Eigenvalues -- 3.87617 3.88088 3.88088 3.99375 4.18468
1 1 Si 1S 0.01839 0.00000 0.00000 0.00000 0.00000
2 2S 0.85677 0.00000 0.00000 0.00000 0.00000
3 3S 1.97623 0.00000 0.00000 0.00000 0.00000
4 4S -1.25597 0.00000 0.00000 0.00000 0.00000
5 5S -0.38023 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.01573 0.00000 0.00000
7 6PY 0.00000 0.01573 0.00000 0.00000 0.02222
8 6PZ -0.12790 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.04419 0.00000 0.00000
10 7PY 0.00000 0.04419 0.00000 0.00000 0.49075
11 7PZ -0.78289 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.02549 0.00000 0.00000
13 8PY 0.00000 -0.02549 0.00000 0.00000 -0.12522
14 8PZ 0.32553 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.12117 0.00000 0.00000
16 9PY 0.00000 0.12117 0.00000 0.00000 -0.05664
17 9PZ 0.17398 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.28661 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.01402 0.00000 0.00000
20 10D-1 0.00000 -0.01402 0.00000 0.00000 0.14490
21 10D+2 0.00000 -0.18538 0.00000 0.00000 0.11249
22 10D-2 0.00000 0.00000 -0.18538 0.00000 0.00000
23 11D 0 0.02751 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.27629 0.00000 0.00000
25 11D-1 0.00000 -0.27629 0.00000 0.00000 0.01802
26 11D+2 0.00000 0.18440 0.00000 0.00000 -0.15182
27 11D-2 0.00000 0.00000 0.18440 0.00000 0.00000
28 12F 0 0.39127 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.30013 0.00000 0.00000
30 12F-1 0.00000 0.30013 0.00000 0.00000 -0.34665
31 12F+2 0.00000 0.17025 0.00000 0.00000 -0.13828
32 12F-2 0.00000 0.00000 0.17025 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.31452 0.00000
34 12F-3 -0.05408 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.14352 0.01241 0.00000 0.00000 0.07986
36 2S -0.70632 -0.09830 0.00000 0.00000 -0.33204
37 3S 0.12274 -0.11629 0.00000 0.00000 0.24431
38 4PX 0.00000 0.00000 -0.06933 0.69677 0.00000
39 4PY 0.18594 0.16889 0.00000 0.00000 0.64212
40 4PZ 0.32171 0.65471 0.00000 0.00000 0.39628
41 5PX 0.00000 0.00000 0.07873 -0.28025 0.00000
42 5PY 0.20667 -0.00763 0.00000 0.00000 -0.35310
43 5PZ -0.18603 -0.17937 0.00000 0.00000 -0.52839
44 6D 0 0.40650 0.18860 0.00000 0.00000 -0.13464
45 6D+1 0.00000 0.00000 0.07855 0.17825 0.00000
46 6D-1 -0.25601 -0.56328 0.00000 0.00000 0.41052
47 6D+2 -0.15180 0.23615 0.00000 0.00000 -0.14891
48 6D-2 0.00000 0.00000 0.19894 -0.11290 0.00000
49 3 H 1S 0.14352 -0.00620 0.01074 0.00000 -0.03993
50 2S -0.70632 0.04915 -0.08513 0.00000 0.16602
51 3S 0.12274 0.05814 -0.10071 0.00000 -0.12216
52 4PX 0.16103 -0.10315 0.10933 -0.34838 -0.03548
53 4PY -0.09297 -0.00978 -0.10315 -0.60342 0.58067
54 4PZ 0.32171 -0.32736 0.56700 0.00000 -0.19814
55 5PX 0.17898 0.03740 0.01396 0.14012 -0.05847
56 5PY -0.10333 0.05714 0.03740 0.24270 -0.45437
57 5PZ -0.18603 0.08969 -0.15534 0.00000 0.26420
58 6D 0 0.40650 -0.09430 0.16333 0.00000 0.06732
59 6D+1 -0.22171 0.27792 -0.40282 -0.08913 -0.23796
60 6D-1 0.12801 -0.08191 0.27792 -0.15437 -0.00164
61 6D+2 0.07590 0.20824 -0.01611 0.09777 0.09619
62 6D-2 -0.13146 -0.01611 0.22684 0.05645 0.14151
63 4 H 1S 0.14352 -0.00620 -0.01074 0.00000 -0.03993
64 2S -0.70632 0.04915 0.08513 0.00000 0.16602
65 3S 0.12274 0.05814 0.10071 0.00000 -0.12216
66 4PX -0.16103 0.10315 0.10933 -0.34838 0.03548
67 4PY -0.09297 -0.00978 0.10315 0.60342 0.58067
68 4PZ 0.32171 -0.32736 -0.56700 0.00000 -0.19814
69 5PX -0.17898 -0.03740 0.01396 0.14012 0.05847
70 5PY -0.10333 0.05714 -0.03740 -0.24270 -0.45437
71 5PZ -0.18603 0.08969 0.15534 0.00000 0.26420
72 6D 0 0.40650 -0.09430 -0.16333 0.00000 0.06732
73 6D+1 0.22171 -0.27792 -0.40282 -0.08913 0.23796
74 6D-1 0.12801 -0.08191 -0.27792 0.15437 -0.00164
75 6D+2 0.07590 0.20824 0.01611 -0.09777 0.09619
76 6D-2 0.13146 0.01611 0.22684 0.05645 -0.14151
66 67 68 69 70
(E)--V (A1)--V (A2)--V (E)--V (E)--V
Eigenvalues -- 4.18468 4.23846 4.25805 4.30346 4.30346
1 1 Si 1S 0.00000 0.02335 0.00000 0.00000 0.00000
2 2S 0.00000 0.70639 0.00000 0.00000 0.00000
3 3S 0.00000 1.77181 0.00000 0.00000 0.00000
4 4S 0.00000 -1.10498 0.00000 0.00000 0.00000
5 5S 0.00000 -0.52848 0.00000 0.00000 0.00000
6 6PX 0.02222 0.00000 0.00000 -0.00182 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00182
8 6PZ 0.00000 -0.09129 0.00000 0.00000 0.00000
9 7PX 0.49075 0.00000 0.00000 0.30929 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.30929
11 7PZ 0.00000 -0.83160 0.00000 0.00000 0.00000
12 8PX -0.12522 0.00000 0.00000 -0.07149 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.07149
14 8PZ 0.00000 0.25802 0.00000 0.00000 0.00000
15 9PX -0.05664 0.00000 0.00000 -0.06357 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.06357
17 9PZ 0.00000 -0.04991 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.06573 0.00000 0.00000 0.00000
19 10D+1 0.14490 0.00000 0.00000 -0.37223 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.37223
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.15645
22 10D-2 0.11249 0.00000 0.00000 0.15645 0.00000
23 11D 0 0.00000 -0.09575 0.00000 0.00000 0.00000
24 11D+1 0.01802 0.00000 0.00000 -0.33414 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.33414
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.15996
27 11D-2 -0.15182 0.00000 0.00000 -0.15996 0.00000
28 12F 0 0.00000 0.38017 0.00000 0.00000 0.00000
29 12F+1 -0.34665 0.00000 0.00000 0.23990 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.23990
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.36073
32 12F-2 -0.13828 0.00000 0.00000 0.36073 0.00000
33 12F+3 0.00000 0.00000 0.98922 0.00000 0.00000
34 12F-3 0.00000 -0.29865 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 0.05735 0.00000 0.00000 0.04175
36 2S 0.00000 -0.66987 0.00000 0.00000 -0.46445
37 3S 0.00000 0.21667 0.00000 0.00000 0.26695
38 4PX 0.56018 0.00000 -0.25411 0.45622 0.00000
39 4PY 0.00000 0.16505 0.00000 0.00000 0.44123
40 4PZ 0.00000 -0.67349 0.00000 0.00000 -0.72428
41 5PX -0.48812 0.00000 0.60432 -0.35009 0.00000
42 5PY 0.00000 0.22721 0.00000 0.00000 -0.00908
43 5PZ 0.00000 0.49676 0.00000 0.00000 0.76759
44 6D 0 0.00000 0.14883 0.00000 0.00000 0.28939
45 6D+1 -0.13902 0.00000 0.42691 0.03815 0.00000
46 6D-1 0.00000 -0.23988 0.00000 0.00000 -0.37353
47 6D+2 0.00000 0.07484 0.00000 0.00000 0.23333
48 6D-2 0.17789 0.00000 -0.54231 0.04929 0.00000
49 3 H 1S 0.06916 0.05735 0.00000 0.03616 -0.02088
50 2S -0.28755 -0.66987 0.00000 -0.40222 0.23222
51 3S 0.21158 0.21667 0.00000 0.23118 -0.13347
52 4PX 0.62164 0.14293 0.12706 0.44498 0.00649
53 4PY -0.03548 -0.08252 0.22007 0.00649 0.45248
54 4PZ 0.34319 -0.67349 0.00000 -0.62725 0.36214
55 5PX -0.38686 0.19677 -0.30216 -0.09433 -0.14766
56 5PY -0.05847 -0.11360 -0.52336 -0.14766 -0.26484
57 5PZ -0.45760 0.49676 0.00000 0.66475 -0.38380
58 6D 0 -0.11660 0.14883 0.00000 0.25061 -0.14469
59 6D+1 0.27313 -0.20774 -0.21346 -0.27061 0.17826
60 6D-1 -0.23796 0.11994 -0.36972 0.17826 -0.06477
61 6D+2 0.14151 -0.03742 0.46966 -0.07969 0.09530
62 6D-2 -0.06721 0.06481 0.27116 0.18732 -0.07969
63 4 H 1S -0.06916 0.05735 0.00000 -0.03616 -0.02088
64 2S 0.28755 -0.66987 0.00000 0.40222 0.23222
65 3S -0.21158 0.21667 0.00000 -0.23118 -0.13347
66 4PX 0.62164 -0.14293 0.12706 0.44498 -0.00649
67 4PY 0.03548 -0.08252 -0.22007 -0.00649 0.45248
68 4PZ -0.34319 -0.67349 0.00000 0.62725 0.36214
69 5PX -0.38686 -0.19677 -0.30216 -0.09433 0.14766
70 5PY 0.05847 -0.11360 0.52336 0.14766 -0.26484
71 5PZ 0.45760 0.49676 0.00000 -0.66475 -0.38380
72 6D 0 0.11660 0.14883 0.00000 -0.25061 -0.14469
73 6D+1 0.27313 0.20774 -0.21346 -0.27061 -0.17826
74 6D-1 0.23796 0.11994 0.36972 -0.17826 -0.06477
75 6D+2 -0.14151 -0.03742 -0.46966 0.07969 0.09530
76 6D-2 -0.06721 -0.06481 0.27116 0.18732 0.07969
71 72 73 74 75
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 4.40704 4.47948 4.47948 4.94430 4.94430
1 1 Si 1S 0.04528 0.00000 0.00000 0.00000 0.00000
2 2S 1.23134 0.00000 0.00000 0.00000 0.00000
3 3S 3.20548 0.00000 0.00000 0.00000 0.00000
4 4S -1.91185 0.00000 0.00000 0.00000 0.00000
5 5S -0.93965 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.02118 0.00000 0.00000 -0.00736
7 6PY 0.00000 0.00000 0.02118 -0.00736 0.00000
8 6PZ -0.05153 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.27722 0.00000 0.00000 3.53796
10 7PY 0.00000 0.00000 -0.27722 3.53796 0.00000
11 7PZ -0.44206 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.01020 0.00000 0.00000 0.12303
13 8PY 0.00000 0.00000 0.01020 0.12303 0.00000
14 8PZ 0.13990 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.09014 0.00000 0.00000 0.82971
16 9PY 0.00000 0.00000 0.09014 0.82971 0.00000
17 9PZ 0.18911 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.47863 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.06162 0.00000 0.00000 -0.68826
20 10D-1 0.00000 0.00000 -0.06162 -0.68826 0.00000
21 10D+2 0.00000 0.00000 0.66251 -1.04520 0.00000
22 10D-2 0.00000 -0.66251 0.00000 0.00000 -1.04520
23 11D 0 -0.54048 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.13195 0.00000 0.00000 -0.85142
25 11D-1 0.00000 0.00000 0.13195 -0.85142 0.00000
26 11D+2 0.00000 0.00000 0.56877 -1.31000 0.00000
27 11D-2 0.00000 -0.56877 0.00000 0.00000 -1.31000
28 12F 0 0.27850 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 -0.10949 0.00000 0.00000 -0.27236
30 12F-1 0.00000 0.00000 0.10949 -0.27236 0.00000
31 12F+2 0.00000 0.00000 -0.53923 0.54431 0.00000
32 12F-2 0.00000 0.53923 0.00000 0.00000 0.54431
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -1.04549 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00039 0.00000 0.00189 0.72349 0.00000
36 2S -1.21397 0.00000 0.79278 -3.49173 0.00000
37 3S 0.39821 0.00000 -0.22170 -0.93401 0.00000
38 4PX 0.00000 -0.61552 0.00000 0.00000 0.08706
39 4PY 0.68356 0.00000 -0.69259 -0.33936 0.00000
40 4PZ 0.07242 0.00000 -0.01505 0.13164 0.00000
41 5PX 0.00000 0.87874 0.00000 0.00000 -0.02574
42 5PY 0.00200 0.00000 0.17052 2.26679 0.00000
43 5PZ -0.42599 0.00000 0.12987 -0.71555 0.00000
44 6D 0 -0.22162 0.00000 -0.01119 0.39837 0.00000
45 6D+1 0.00000 0.00593 0.00000 0.00000 0.02213
46 6D-1 0.23849 0.00000 -0.08767 0.54552 0.00000
47 6D+2 0.05057 0.00000 -0.20004 0.88759 0.00000
48 6D-2 0.00000 -0.59809 0.00000 0.00000 0.00428
49 3 H 1S 0.00039 -0.00164 -0.00095 -0.36174 0.62656
50 2S -1.21397 -0.68657 -0.39639 1.74586 -3.02392
51 3S 0.39821 0.19200 0.11085 0.46700 -0.80887
52 4PX 0.59198 0.36556 0.56642 0.18465 -0.23276
53 4PY -0.34178 -0.56642 0.28849 -0.01955 0.18465
54 4PZ 0.07242 0.01303 0.00753 -0.06582 0.11400
55 5PX 0.00173 0.09180 -0.45434 -0.99270 1.69365
56 5PY -0.00100 0.45434 -0.61643 0.54739 -0.99270
57 5PZ -0.42599 -0.11247 -0.06494 0.35778 -0.61969
58 6D 0 -0.22162 0.00969 0.00559 -0.19918 0.34500
59 6D+1 0.20654 0.06724 0.03539 -0.22664 0.41468
60 6D-1 -0.11924 -0.03539 -0.02637 0.15298 -0.22664
61 6D+2 -0.02528 -0.34560 0.39856 0.22511 -0.38248
62 6D-2 0.04379 0.00051 0.34560 -0.38248 0.66676
63 4 H 1S 0.00039 0.00164 -0.00095 -0.36174 -0.62656
64 2S -1.21397 0.68657 -0.39639 1.74586 3.02392
65 3S 0.39821 -0.19200 0.11085 0.46700 0.80887
66 4PX -0.59198 0.36556 -0.56642 -0.18465 -0.23276
67 4PY -0.34178 0.56642 0.28849 -0.01955 -0.18465
68 4PZ 0.07242 -0.01303 0.00753 -0.06582 -0.11400
69 5PX -0.00173 0.09180 0.45434 0.99270 1.69365
70 5PY -0.00100 -0.45434 -0.61643 0.54739 0.99270
71 5PZ -0.42599 0.11247 -0.06494 0.35778 0.61969
72 6D 0 -0.22162 -0.00969 0.00559 -0.19918 -0.34500
73 6D+1 -0.20654 0.06724 -0.03539 0.22664 0.41468
74 6D-1 -0.11924 0.03539 -0.02637 0.15298 0.22664
75 6D+2 -0.02528 0.34560 0.39856 0.22511 0.38248
76 6D-2 -0.04379 0.00051 -0.34560 0.38248 0.66676
76
(A1)--V
Eigenvalues -- 5.25704
1 1 Si 1S 0.14290
2 2S 2.62198
3 3S 8.50428
4 4S -2.97929
5 5S 1.19954
6 6PX 0.00000
7 6PY 0.00000
8 6PZ -0.12077
9 7PX 0.00000
10 7PY 0.00000
11 7PZ -2.56085
12 8PX 0.00000
13 8PY 0.00000
14 8PZ 0.21701
15 9PX 0.00000
16 9PY 0.00000
17 9PZ -0.34365
18 10D 0 -1.07611
19 10D+1 0.00000
20 10D-1 0.00000
21 10D+2 0.00000
22 10D-2 0.00000
23 11D 0 -1.17512
24 11D+1 0.00000
25 11D-1 0.00000
26 11D+2 0.00000
27 11D-2 0.00000
28 12F 0 0.86289
29 12F+1 0.00000
30 12F-1 0.00000
31 12F+2 0.00000
32 12F-2 0.00000
33 12F+3 0.00000
34 12F-3 -1.56340
35 2 H 1S 0.59350
36 2S -3.71295
37 3S -0.59215
38 4PX 0.00000
39 4PY -0.28718
40 4PZ 0.07120
41 5PX 0.00000
42 5PY 2.26328
43 5PZ -0.75743
44 6D 0 0.25327
45 6D+1 0.00000
46 6D-1 0.35875
47 6D+2 0.56454
48 6D-2 0.00000
49 3 H 1S 0.59350
50 2S -3.71295
51 3S -0.59215
52 4PX -0.24870
53 4PY 0.14359
54 4PZ 0.07120
55 5PX 1.96006
56 5PY -1.13164
57 5PZ -0.75743
58 6D 0 0.25327
59 6D+1 0.31068
60 6D-1 -0.17937
61 6D+2 -0.28227
62 6D-2 0.48890
63 4 H 1S 0.59350
64 2S -3.71295
65 3S -0.59215
66 4PX 0.24870
67 4PY 0.14359
68 4PZ 0.07120
69 5PX -1.96006
70 5PY -1.13164
71 5PZ -0.75743
72 6D 0 0.25327
73 6D+1 -0.31068
74 6D-1 -0.17937
75 6D+2 -0.28227
76 6D-2 -0.48890
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07918
2 2S -0.28964 1.06290
3 3S 0.03448 -0.13272 0.25292
4 4S -0.01087 0.03576 0.03251 0.00701
5 5S 0.01488 -0.05995 0.14146 0.02006 0.13061
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 -0.00241 0.00946 -0.02389 -0.00416 -0.05207
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 0.00821 -0.03200 0.08081 0.01326 0.15146
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 0.00083 -0.00319 0.00820 0.00136 0.01624
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 0.00850 -0.03306 0.07845 0.01229 0.12503
18 10D 0 0.00138 -0.00536 0.01382 0.00230 0.02692
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 -0.00014 0.00062 0.00101 0.00045 0.01261
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 0.00073 -0.00290 0.00586 0.00077 0.00378
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 -0.00073 0.00291 -0.00495 -0.00053 0.00147
35 2 H 1S 0.00368 -0.01456 0.02929 0.00345 -0.00001
36 2S 0.00552 -0.02197 0.04677 0.00555 -0.00113
37 3S 0.00107 -0.00397 0.00427 -0.00005 -0.02094
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00029 0.00114 -0.00246 -0.00031 -0.00057
40 4PZ 0.00016 -0.00061 0.00136 0.00019 0.00113
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00045 0.00173 -0.00464 -0.00060 -0.00112
43 5PZ 0.00035 -0.00137 0.00362 0.00054 0.00433
44 6D 0 -0.00004 0.00015 -0.00037 -0.00004 0.00013
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00007 0.00025 -0.00072 -0.00010 -0.00056
47 6D+2 -0.00009 0.00029 -0.00084 -0.00011 -0.00014
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00368 -0.01456 0.02929 0.00345 -0.00001
50 2S 0.00552 -0.02197 0.04677 0.00555 -0.00113
51 3S 0.00107 -0.00397 0.00427 -0.00005 -0.02094
52 4PX -0.00026 0.00099 -0.00213 -0.00026 -0.00049
53 4PY 0.00015 -0.00057 0.00123 0.00015 0.00028
54 4PZ 0.00016 -0.00061 0.00136 0.00019 0.00113
55 5PX -0.00039 0.00150 -0.00402 -0.00052 -0.00097
56 5PY 0.00022 -0.00087 0.00232 0.00030 0.00056
57 5PZ 0.00035 -0.00137 0.00362 0.00054 0.00433
58 6D 0 -0.00004 0.00015 -0.00037 -0.00004 0.00013
59 6D+1 -0.00006 0.00021 -0.00063 -0.00009 -0.00049
60 6D-1 0.00004 -0.00012 0.00036 0.00005 0.00028
61 6D+2 0.00004 -0.00015 0.00042 0.00005 0.00007
62 6D-2 -0.00008 0.00026 -0.00073 -0.00009 -0.00013
63 4 H 1S 0.00368 -0.01456 0.02929 0.00345 -0.00001
64 2S 0.00552 -0.02197 0.04677 0.00555 -0.00113
65 3S 0.00107 -0.00397 0.00427 -0.00005 -0.02094
66 4PX 0.00026 -0.00099 0.00213 0.00026 0.00049
67 4PY 0.00015 -0.00057 0.00123 0.00015 0.00028
68 4PZ 0.00016 -0.00061 0.00136 0.00019 0.00113
69 5PX 0.00039 -0.00150 0.00402 0.00052 0.00097
70 5PY 0.00022 -0.00087 0.00232 0.00030 0.00056
71 5PZ 0.00035 -0.00137 0.00362 0.00054 0.00433
72 6D 0 -0.00004 0.00015 -0.00037 -0.00004 0.00013
73 6D+1 0.00006 -0.00021 0.00063 0.00009 0.00049
74 6D-1 0.00004 -0.00012 0.00036 0.00005 0.00028
75 6D+2 0.00004 -0.00015 0.00042 0.00005 0.00007
76 6D-2 0.00008 -0.00026 0.00073 0.00009 0.00013
6 7 8 9 10
6 6PX 0.86908
7 6PY 0.00000 0.86908
8 6PZ 0.00000 0.00000 0.87955
9 7PX -0.04856 0.00000 0.00000 0.12039
10 7PY 0.00000 -0.04856 0.00000 0.00000 0.12039
11 7PZ 0.00000 0.00000 -0.08603 0.00000 0.00000
12 8PX 0.11660 0.00000 0.00000 0.01339 0.00000
13 8PY 0.00000 0.11660 0.00000 0.00000 0.01339
14 8PZ 0.00000 0.00000 0.11303 0.00000 0.00000
15 9PX -0.01906 0.00000 0.00000 0.04456 0.00000
16 9PY 0.00000 -0.01906 0.00000 0.00000 0.04456
17 9PZ 0.00000 0.00000 -0.06913 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.01585 0.00000 0.00000
19 10D+1 0.00537 0.00000 0.00000 -0.01211 0.00000
20 10D-1 0.00000 0.00537 0.00000 0.00000 -0.01211
21 10D+2 0.00000 0.00893 0.00000 0.00000 -0.02026
22 10D-2 0.00893 0.00000 0.00000 -0.02026 0.00000
23 11D 0 0.00000 0.00000 -0.00916 0.00000 0.00000
24 11D+1 0.00597 0.00000 0.00000 -0.01347 0.00000
25 11D-1 0.00000 0.00597 0.00000 0.00000 -0.01347
26 11D+2 0.00000 0.00924 0.00000 0.00000 -0.02148
27 11D-2 0.00924 0.00000 0.00000 -0.02148 0.00000
28 12F 0 0.00000 0.00000 -0.00082 0.00000 0.00000
29 12F+1 0.00121 0.00000 0.00000 -0.00256 0.00000
30 12F-1 0.00000 0.00121 0.00000 0.00000 -0.00256
31 12F+2 0.00000 -0.00254 0.00000 0.00000 0.00566
32 12F-2 -0.00254 0.00000 0.00000 0.00566 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00278 0.00000 0.00000
35 2 H 1S 0.00000 -0.02196 0.00937 0.00000 0.05466
36 2S 0.00000 -0.03509 0.01587 0.00000 0.08832
37 3S 0.00000 -0.02265 0.01721 0.00000 0.05517
38 4PX -0.00009 0.00000 0.00000 0.00041 0.00000
39 4PY 0.00000 0.00071 -0.00026 0.00000 -0.00242
40 4PZ 0.00000 -0.00027 -0.00038 0.00000 0.00094
41 5PX -0.00102 0.00000 0.00000 0.00267 0.00000
42 5PY 0.00000 -0.00028 -0.00043 0.00000 -0.00123
43 5PZ 0.00000 -0.00019 -0.00200 0.00000 0.00116
44 6D 0 0.00000 -0.00001 -0.00018 0.00000 -0.00004
45 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
46 6D-1 0.00000 0.00013 0.00013 0.00000 -0.00042
47 6D+2 0.00000 0.00009 -0.00014 0.00000 -0.00035
48 6D-2 0.00022 0.00000 0.00000 -0.00066 0.00000
49 3 H 1S -0.01902 0.01098 0.00937 0.04734 -0.02733
50 2S -0.03039 0.01754 0.01587 0.07648 -0.04416
51 3S -0.01962 0.01133 0.01721 0.04778 -0.02759
52 4PX 0.00051 -0.00035 -0.00022 -0.00172 0.00123
53 4PY -0.00035 0.00011 0.00013 0.00123 -0.00030
54 4PZ -0.00023 0.00013 -0.00038 0.00081 -0.00047
55 5PX -0.00047 -0.00032 -0.00037 -0.00025 0.00169
56 5PY -0.00032 -0.00084 0.00021 0.00169 0.00170
57 5PZ -0.00017 0.00010 -0.00200 0.00101 -0.00058
58 6D 0 0.00000 0.00000 -0.00018 -0.00003 0.00002
59 6D+1 0.00009 -0.00006 0.00011 -0.00030 0.00020
60 6D-1 -0.00006 0.00003 -0.00006 0.00020 -0.00007
61 6D+2 0.00005 0.00019 0.00007 -0.00013 -0.00058
62 6D-2 0.00012 0.00005 -0.00012 -0.00043 -0.00013
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64 2S -0.00918 -0.00704 -0.00026 0.00001 -0.00029
65 3S -0.00704 -0.00198 -0.00016 0.00015 -0.00036
66 4PX -0.00013 -0.00021 -0.00001 -0.00001 0.00000
67 4PY 0.00022 0.00007 0.00000 -0.00001 0.00000
68 4PZ -0.00029 -0.00036 0.00000 0.00000 0.00001
69 5PX 0.00019 -0.00012 0.00000 -0.00003 0.00000
70 5PY 0.00207 0.00115 -0.00001 -0.00007 0.00002
71 5PZ -0.00098 -0.00125 0.00000 0.00001 0.00003
72 6D 0 -0.00024 -0.00015 0.00000 0.00001 0.00000
73 6D+1 -0.00010 -0.00014 0.00000 0.00000 0.00000
74 6D-1 -0.00002 -0.00006 0.00000 0.00000 0.00000
75 6D+2 -0.00026 -0.00018 0.00000 0.00001 0.00000
76 6D-2 0.00038 0.00020 0.00000 -0.00001 0.00000
41 42 43 44 45
41 5PX 0.00006
42 5PY 0.00000 0.00014
43 5PZ 0.00000 -0.00001 0.00017
44 6D 0 0.00000 0.00002 0.00001 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00001 -0.00002 0.00000 0.00000
47 6D+2 0.00000 0.00003 0.00000 0.00000 0.00000
48 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00105 -0.00073 -0.00058 -0.00015 0.00002
50 2S 0.00170 -0.00120 -0.00098 -0.00024 0.00003
51 3S 0.00106 -0.00047 -0.00125 -0.00015 0.00002
52 4PX -0.00004 0.00005 0.00001 0.00001 0.00000
53 4PY 0.00003 -0.00003 0.00000 0.00000 0.00000
54 4PZ 0.00002 -0.00001 0.00003 0.00000 0.00000
55 5PX -0.00001 0.00009 0.00002 0.00001 0.00000
56 5PY 0.00004 -0.00008 0.00002 -0.00001 0.00000
57 5PZ 0.00002 0.00001 0.00015 0.00001 0.00000
58 6D 0 0.00000 0.00002 0.00001 0.00000 0.00000
59 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
61 6D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
62 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
63 4 H 1S -0.00105 -0.00073 -0.00058 -0.00015 -0.00002
64 2S -0.00170 -0.00120 -0.00098 -0.00024 -0.00003
65 3S -0.00106 -0.00047 -0.00125 -0.00015 -0.00002
66 4PX -0.00004 -0.00005 -0.00001 -0.00001 0.00000
67 4PY -0.00003 -0.00003 0.00000 0.00000 0.00000
68 4PZ -0.00002 -0.00001 0.00003 0.00000 0.00000
69 5PX -0.00001 -0.00009 -0.00002 -0.00001 0.00000
70 5PY -0.00004 -0.00008 0.00002 -0.00001 0.00000
71 5PZ -0.00002 0.00001 0.00015 0.00001 0.00000
72 6D 0 0.00000 0.00002 0.00001 0.00000 0.00000
73 6D+1 -0.00001 -0.00001 0.00001 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
75 6D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
76 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00000
47 6D+2 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S 0.00006 -0.00012 -0.00026 0.03345
50 2S 0.00010 -0.00020 -0.00042 0.05425 0.08800
51 3S 0.00015 -0.00008 -0.00026 0.03299 0.05367
52 4PX 0.00000 0.00001 0.00001 -0.00142 -0.00231
53 4PY 0.00000 -0.00001 -0.00001 0.00082 0.00133
54 4PZ 0.00000 0.00000 0.00000 0.00047 0.00075
55 5PX 0.00000 0.00002 0.00000 -0.00136 -0.00221
56 5PY -0.00001 -0.00002 -0.00001 0.00078 0.00128
57 5PZ -0.00002 0.00000 -0.00001 0.00021 0.00030
58 6D 0 0.00000 0.00000 0.00000 -0.00017 -0.00028
59 6D+1 0.00000 0.00000 0.00000 -0.00019 -0.00031
60 6D-1 0.00000 0.00000 0.00000 0.00011 0.00018
61 6D+2 0.00000 0.00000 0.00000 0.00018 0.00029
62 6D-2 0.00000 0.00000 0.00000 -0.00031 -0.00051
63 4 H 1S 0.00006 -0.00012 0.00026 -0.00377 -0.00589
64 2S 0.00010 -0.00020 0.00042 -0.00589 -0.00918
65 3S 0.00015 -0.00008 0.00026 -0.00458 -0.00704
66 4PX 0.00000 -0.00001 0.00001 0.00007 0.00013
67 4PY 0.00000 -0.00001 0.00001 -0.00014 -0.00023
68 4PZ 0.00000 0.00000 0.00000 -0.00017 -0.00029
69 5PX 0.00000 -0.00002 0.00000 0.00116 0.00189
70 5PY -0.00001 -0.00002 0.00001 -0.00054 -0.00087
71 5PZ -0.00002 0.00000 0.00001 -0.00058 -0.00098
72 6D 0 0.00000 0.00000 0.00000 -0.00015 -0.00024
73 6D+1 0.00000 0.00000 0.00000 -0.00004 -0.00007
74 6D-1 0.00000 0.00000 0.00000 -0.00005 -0.00008
75 6D+2 0.00000 0.00000 0.00000 0.00028 0.00046
76 6D-2 0.00000 0.00000 0.00000 -0.00002 -0.00003
51 52 53 54 55
51 3S 0.03594
52 4PX -0.00131 0.00006
53 4PY 0.00076 -0.00004 0.00002
54 4PZ 0.00029 -0.00002 0.00001 0.00002
55 5PX -0.00114 0.00007 -0.00004 -0.00002 0.00012
56 5PY 0.00066 -0.00004 0.00003 0.00001 -0.00004
57 5PZ -0.00045 -0.00002 0.00001 0.00005 -0.00001
58 6D 0 -0.00018 0.00001 0.00000 0.00000 0.00001
59 6D+1 -0.00011 0.00001 -0.00001 -0.00001 0.00001
60 6D-1 0.00007 -0.00001 0.00000 0.00000 -0.00001
61 6D+2 0.00016 -0.00001 0.00000 0.00000 -0.00002
62 6D-2 -0.00028 0.00001 -0.00001 0.00000 0.00002
63 4 H 1S -0.00458 -0.00007 -0.00014 -0.00017 -0.00116
64 2S -0.00704 -0.00013 -0.00023 -0.00029 -0.00189
65 3S -0.00198 0.00005 -0.00021 -0.00036 -0.00094
66 4PX -0.00005 -0.00002 0.00000 0.00000 -0.00006
67 4PY -0.00021 0.00000 0.00000 0.00000 -0.00003
68 4PZ -0.00036 0.00000 0.00000 0.00001 -0.00002
69 5PX 0.00094 -0.00006 0.00003 0.00002 -0.00012
70 5PY -0.00068 0.00001 0.00000 -0.00001 -0.00003
71 5PZ -0.00125 0.00001 -0.00001 0.00003 -0.00001
72 6D 0 -0.00015 0.00001 0.00000 0.00000 0.00001
73 6D+1 -0.00012 0.00000 0.00000 0.00000 -0.00001
74 6D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00027 -0.00001 0.00001 0.00000 -0.00002
76 6D-2 -0.00006 0.00000 0.00000 0.00000 -0.00002
56 57 58 59 60
56 5PY 0.00008
57 5PZ 0.00001 0.00017
58 6D 0 -0.00001 0.00001 0.00000
59 6D+1 -0.00001 -0.00002 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 0.00000
62 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
63 4 H 1S -0.00054 -0.00058 -0.00015 0.00004 -0.00005
64 2S -0.00087 -0.00098 -0.00024 0.00007 -0.00008
65 3S -0.00068 -0.00125 -0.00015 0.00012 -0.00009
66 4PX -0.00001 -0.00001 -0.00001 0.00000 0.00000
67 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
68 4PZ -0.00001 0.00003 0.00000 0.00000 0.00000
69 5PX 0.00003 0.00001 -0.00001 -0.00001 0.00000
70 5PY 0.00003 -0.00002 -0.00001 0.00000 0.00000
71 5PZ -0.00002 0.00015 0.00001 -0.00001 0.00001
72 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00001 0.00000 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 0.00000
76 6D-2 0.00001 -0.00001 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 0.00028 0.00002 0.03345
64 2S 0.00046 0.00003 0.05425 0.08800
65 3S 0.00027 0.00006 0.03299 0.05367 0.03594
66 4PX 0.00001 0.00000 0.00142 0.00231 0.00131
67 4PY 0.00001 0.00000 0.00082 0.00133 0.00076
68 4PZ 0.00000 0.00000 0.00047 0.00075 0.00029
69 5PX 0.00002 -0.00002 0.00136 0.00221 0.00114
70 5PY 0.00000 -0.00001 0.00078 0.00128 0.00066
71 5PZ 0.00000 0.00001 0.00021 0.00030 -0.00045
72 6D 0 0.00000 0.00000 -0.00017 -0.00028 -0.00018
73 6D+1 0.00000 0.00000 0.00019 0.00031 0.00011
74 6D-1 0.00000 0.00000 0.00011 0.00018 0.00007
75 6D+2 0.00000 0.00000 0.00018 0.00029 0.00016
76 6D-2 0.00000 0.00000 0.00031 0.00051 0.00028
66 67 68 69 70
66 4PX 0.00006
67 4PY 0.00004 0.00002
68 4PZ 0.00002 0.00001 0.00002
69 5PX 0.00007 0.00004 0.00002 0.00012
70 5PY 0.00004 0.00003 0.00001 0.00004 0.00008
71 5PZ 0.00002 0.00001 0.00005 0.00001 0.00001
72 6D 0 -0.00001 0.00000 0.00000 -0.00001 -0.00001
73 6D+1 0.00001 0.00001 0.00001 0.00001 0.00001
74 6D-1 0.00001 0.00000 0.00000 0.00001 0.00000
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
76 6D-2 0.00001 0.00001 0.00000 0.00002 0.00002
71 72 73 74 75
71 5PZ 0.00017
72 6D 0 0.00001 0.00000
73 6D+1 0.00002 0.00000 0.00000
74 6D-1 0.00001 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
76
76 6D-2 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07850
2 2S -0.28700 1.05254
3 3S 0.02829 -0.10851 0.19629
4 4S -0.01181 0.03944 0.02390 0.00570
5 5S 0.00622 -0.02608 0.06224 0.00802 0.01981
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 0.00212 -0.00830 0.01764 0.00216 0.00603
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 -0.00450 0.01776 -0.03554 -0.00443 -0.01128
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 -0.00054 0.00218 -0.00435 -0.00055 -0.00132
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 -0.00162 0.00654 -0.01416 -0.00179 -0.00450
18 10D 0 -0.00089 0.00355 -0.00701 -0.00087 -0.00223
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 -0.00138 0.00548 -0.01035 -0.00127 -0.00328
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 0.00054 -0.00214 0.00409 0.00050 0.00130
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 -0.00104 0.00411 -0.00776 -0.00095 -0.00246
35 2 H 1S 0.00462 -0.01824 0.03790 0.00476 0.01204
36 2S 0.00714 -0.02830 0.06157 0.00780 0.01957
37 3S 0.00332 -0.01278 0.02488 0.00308 0.00790
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00032 0.00123 -0.00265 -0.00034 -0.00084
40 4PZ 0.00009 -0.00034 0.00072 0.00009 0.00023
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00048 0.00188 -0.00497 -0.00065 -0.00158
43 5PZ 0.00003 -0.00011 0.00068 0.00010 0.00022
44 6D 0 -0.00007 0.00025 -0.00061 -0.00008 -0.00019
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00004 0.00012 -0.00042 -0.00006 -0.00013
47 6D+2 -0.00010 0.00034 -0.00095 -0.00013 -0.00030
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00462 -0.01824 0.03790 0.00476 0.01204
50 2S 0.00714 -0.02830 0.06157 0.00780 0.01957
51 3S 0.00332 -0.01278 0.02488 0.00308 0.00790
52 4PX -0.00027 0.00106 -0.00230 -0.00029 -0.00073
53 4PY 0.00016 -0.00061 0.00133 0.00017 0.00042
54 4PZ 0.00009 -0.00034 0.00072 0.00009 0.00023
55 5PX -0.00042 0.00162 -0.00430 -0.00056 -0.00137
56 5PY 0.00024 -0.00094 0.00248 0.00033 0.00079
57 5PZ 0.00003 -0.00011 0.00068 0.00010 0.00022
58 6D 0 -0.00007 0.00025 -0.00061 -0.00008 -0.00019
59 6D+1 -0.00003 0.00010 -0.00036 -0.00005 -0.00012
60 6D-1 0.00002 -0.00006 0.00021 0.00003 0.00007
61 6D+2 0.00005 -0.00017 0.00048 0.00006 0.00015
62 6D-2 -0.00009 0.00030 -0.00082 -0.00011 -0.00026
63 4 H 1S 0.00462 -0.01824 0.03790 0.00476 0.01204
64 2S 0.00714 -0.02830 0.06157 0.00780 0.01957
65 3S 0.00332 -0.01278 0.02488 0.00308 0.00790
66 4PX 0.00027 -0.00106 0.00230 0.00029 0.00073
67 4PY 0.00016 -0.00061 0.00133 0.00017 0.00042
68 4PZ 0.00009 -0.00034 0.00072 0.00009 0.00023
69 5PX 0.00042 -0.00162 0.00430 0.00056 0.00137
70 5PY 0.00024 -0.00094 0.00248 0.00033 0.00079
71 5PZ 0.00003 -0.00011 0.00068 0.00010 0.00022
72 6D 0 -0.00007 0.00025 -0.00061 -0.00008 -0.00019
73 6D+1 0.00003 -0.00010 0.00036 0.00005 0.00012
74 6D-1 0.00002 -0.00006 0.00021 0.00003 0.00007
75 6D+2 0.00005 -0.00017 0.00048 0.00006 0.00015
76 6D-2 0.00009 -0.00030 0.00082 0.00011 0.00026
6 7 8 9 10
6 6PX 0.86908
7 6PY 0.00000 0.86908
8 6PZ 0.00000 0.00000 0.84909
9 7PX -0.04856 0.00000 0.00000 0.12039
10 7PY 0.00000 -0.04856 0.00000 0.00000 0.12039
11 7PZ 0.00000 0.00000 -0.00070 0.00000 0.00000
12 8PX 0.11660 0.00000 0.00000 0.01339 0.00000
13 8PY 0.00000 0.11660 0.00000 0.00000 0.01339
14 8PZ 0.00000 0.00000 0.12223 0.00000 0.00000
15 9PX -0.01906 0.00000 0.00000 0.04456 0.00000
16 9PY 0.00000 -0.01906 0.00000 0.00000 0.04456
17 9PZ 0.00000 0.00000 -0.00122 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00057 0.00000 0.00000
19 10D+1 0.00537 0.00000 0.00000 -0.01211 0.00000
20 10D-1 0.00000 0.00537 0.00000 0.00000 -0.01211
21 10D+2 0.00000 0.00893 0.00000 0.00000 -0.02026
22 10D-2 0.00893 0.00000 0.00000 -0.02026 0.00000
23 11D 0 0.00000 0.00000 -0.00083 0.00000 0.00000
24 11D+1 0.00597 0.00000 0.00000 -0.01347 0.00000
25 11D-1 0.00000 0.00597 0.00000 0.00000 -0.01347
26 11D+2 0.00000 0.00924 0.00000 0.00000 -0.02148
27 11D-2 0.00924 0.00000 0.00000 -0.02148 0.00000
28 12F 0 0.00000 0.00000 0.00049 0.00000 0.00000
29 12F+1 0.00121 0.00000 0.00000 -0.00256 0.00000
30 12F-1 0.00000 0.00121 0.00000 0.00000 -0.00256
31 12F+2 0.00000 -0.00254 0.00000 0.00000 0.00566
32 12F-2 -0.00254 0.00000 0.00000 0.00566 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00072 0.00000 0.00000
35 2 H 1S 0.00000 -0.02196 0.00305 0.00000 0.05466
36 2S 0.00000 -0.03509 0.00501 0.00000 0.08832
37 3S 0.00000 -0.02265 0.00209 0.00000 0.05517
38 4PX -0.00009 0.00000 0.00000 0.00041 0.00000
39 4PY 0.00000 0.00071 -0.00011 0.00000 -0.00242
40 4PZ 0.00000 -0.00027 0.00010 0.00000 0.00094
41 5PX -0.00102 0.00000 0.00000 0.00267 0.00000
42 5PY 0.00000 -0.00028 -0.00019 0.00000 -0.00123
43 5PZ 0.00000 -0.00019 0.00016 0.00000 0.00116
44 6D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00004
45 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
46 6D-1 0.00000 0.00013 -0.00010 0.00000 -0.00042
47 6D+2 0.00000 0.00009 -0.00006 0.00000 -0.00035
48 6D-2 0.00022 0.00000 0.00000 -0.00066 0.00000
49 3 H 1S -0.01902 0.01098 0.00305 0.04734 -0.02733
50 2S -0.03039 0.01754 0.00501 0.07648 -0.04416
51 3S -0.01962 0.01133 0.00209 0.04778 -0.02759
52 4PX 0.00051 -0.00035 -0.00010 -0.00172 0.00123
53 4PY -0.00035 0.00011 0.00006 0.00123 -0.00030
54 4PZ -0.00023 0.00013 0.00010 0.00081 -0.00047
55 5PX -0.00047 -0.00032 -0.00016 -0.00025 0.00169
56 5PY -0.00032 -0.00084 0.00009 0.00169 0.00170
57 5PZ -0.00017 0.00010 0.00016 0.00101 -0.00058
58 6D 0 0.00000 0.00000 -0.00001 -0.00003 0.00002
59 6D+1 0.00009 -0.00006 -0.00008 -0.00030 0.00020
60 6D-1 -0.00006 0.00003 0.00005 0.00020 -0.00007
61 6D+2 0.00005 0.00019 0.00003 -0.00013 -0.00058
62 6D-2 0.00012 0.00005 -0.00005 -0.00043 -0.00013
63 4 H 1S 0.01902 0.01098 0.00305 -0.04734 -0.02733
64 2S 0.03039 0.01754 0.00501 -0.07648 -0.04416
65 3S 0.01962 0.01133 0.00209 -0.04778 -0.02759
66 4PX 0.00051 0.00035 0.00010 -0.00172 -0.00123
67 4PY 0.00035 0.00011 0.00006 -0.00123 -0.00030
68 4PZ 0.00023 0.00013 0.00010 -0.00081 -0.00047
69 5PX -0.00047 0.00032 0.00016 -0.00025 -0.00169
70 5PY 0.00032 -0.00084 0.00009 -0.00169 0.00170
71 5PZ 0.00017 0.00010 0.00016 -0.00101 -0.00058
72 6D 0 0.00000 0.00000 -0.00001 0.00003 0.00002
73 6D+1 0.00009 0.00006 0.00008 -0.00030 -0.00020
74 6D-1 0.00006 0.00003 0.00005 -0.00020 -0.00007
75 6D+2 -0.00005 0.00019 0.00003 0.00013 -0.00058
76 6D-2 0.00012 -0.00005 0.00005 -0.00043 0.00013
11 12 13 14 15
11 7PZ 0.00644
12 8PX 0.00000 0.01901
13 8PY 0.00000 0.00000 0.01901
14 8PZ 0.00115 0.00000 0.00000 0.01784
15 9PX 0.00000 0.00480 0.00000 0.00000 0.01649
16 9PY 0.00000 0.00000 0.00480 0.00000 0.00000
17 9PZ 0.00257 0.00000 0.00000 0.00032 0.00000
18 10D 0 0.00127 0.00000 0.00000 0.00016 0.00000
19 10D+1 0.00000 -0.00128 0.00000 0.00000 -0.00448
20 10D-1 0.00000 0.00000 -0.00128 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.00214 0.00000 0.00000
22 10D-2 0.00000 -0.00214 0.00000 0.00000 -0.00750
23 11D 0 0.00187 0.00000 0.00000 0.00024 0.00000
24 11D+1 0.00000 -0.00142 0.00000 0.00000 -0.00499
25 11D-1 0.00000 0.00000 -0.00142 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00231 0.00000 0.00000
27 11D-2 0.00000 -0.00231 0.00000 0.00000 -0.00795
28 12F 0 -0.00074 0.00000 0.00000 -0.00007 0.00000
29 12F+1 0.00000 -0.00026 0.00000 0.00000 -0.00095
30 12F-1 0.00000 0.00000 -0.00026 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00059 0.00000 0.00000
32 12F-2 0.00000 0.00059 0.00000 0.00000 0.00210
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 4PX -0.00004 -0.00005 0.00000 -0.00001 0.00000
67 4PY -0.00003 -0.00003 0.00000 0.00000 0.00000
68 4PZ -0.00002 -0.00001 0.00000 0.00000 0.00000
69 5PX -0.00001 -0.00009 0.00000 -0.00001 0.00000
70 5PY -0.00004 -0.00008 0.00002 -0.00001 0.00000
71 5PZ -0.00002 -0.00001 0.00000 0.00000 0.00000
72 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
73 6D+1 -0.00001 -0.00001 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
76 6D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00000
47 6D+2 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S 0.00001 -0.00010 -0.00026 0.03215
50 2S 0.00002 -0.00017 -0.00042 0.05200 0.08413
51 3S 0.00004 -0.00004 -0.00026 0.02986 0.04828
52 4PX 0.00000 0.00001 0.00001 -0.00140 -0.00226
53 4PY 0.00000 -0.00001 -0.00001 0.00081 0.00131
54 4PZ 0.00000 0.00000 0.00000 0.00057 0.00091
55 5PX 0.00000 0.00002 0.00000 -0.00132 -0.00213
56 5PY -0.00001 -0.00002 -0.00001 0.00076 0.00123
57 5PZ 0.00000 0.00000 -0.00001 0.00066 0.00107
58 6D 0 0.00000 0.00000 0.00000 -0.00013 -0.00022
59 6D+1 0.00000 0.00000 0.00000 -0.00023 -0.00038
60 6D-1 0.00000 0.00000 0.00000 0.00013 0.00022
61 6D+2 0.00000 0.00000 0.00000 0.00017 0.00028
62 6D-2 0.00000 0.00000 0.00000 -0.00030 -0.00048
63 4 H 1S 0.00001 -0.00010 0.00026 -0.00508 -0.00814
64 2S 0.00002 -0.00017 0.00042 -0.00814 -0.01305
65 3S 0.00004 -0.00004 0.00026 -0.00772 -0.01243
66 4PX 0.00000 -0.00001 0.00001 0.00005 0.00008
67 4PY 0.00000 -0.00001 0.00001 -0.00016 -0.00025
68 4PZ 0.00000 0.00000 0.00000 -0.00007 -0.00012
69 5PX 0.00000 -0.00002 0.00000 0.00112 0.00181
70 5PY -0.00001 -0.00002 0.00001 -0.00057 -0.00091
71 5PZ 0.00000 0.00000 0.00001 -0.00013 -0.00021
72 6D 0 0.00000 0.00000 0.00000 -0.00011 -0.00018
73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 -0.00002 -0.00004
75 6D+2 0.00000 0.00000 0.00000 0.00028 0.00045
76 6D-2 0.00000 0.00000 0.00000 -0.00004 -0.00006
51 52 53 54 55
51 3S 0.02844
52 4PX -0.00125 0.00006
53 4PY 0.00072 -0.00004 0.00002
54 4PZ 0.00052 -0.00002 0.00001 0.00001
55 5PX -0.00103 0.00007 -0.00004 -0.00002 0.00012
56 5PY 0.00060 -0.00004 0.00003 0.00001 -0.00003
57 5PZ 0.00062 -0.00003 0.00002 0.00001 -0.00003
58 6D 0 -0.00009 0.00001 0.00000 0.00000 0.00001
59 6D+1 -0.00021 0.00001 -0.00001 0.00000 0.00001
60 6D-1 0.00012 -0.00001 0.00000 0.00000 -0.00001
61 6D+2 0.00014 -0.00001 0.00000 0.00000 -0.00002
62 6D-2 -0.00024 0.00001 -0.00001 -0.00001 0.00002
63 4 H 1S -0.00772 -0.00005 -0.00016 -0.00007 -0.00112
64 2S -0.01243 -0.00008 -0.00025 -0.00012 -0.00181
65 3S -0.00949 0.00011 -0.00025 -0.00012 -0.00083
66 4PX -0.00011 -0.00001 0.00000 0.00000 -0.00006
67 4PY -0.00025 0.00000 0.00000 0.00000 -0.00003
68 4PZ -0.00012 0.00000 0.00000 0.00000 -0.00002
69 5PX 0.00083 -0.00006 0.00003 0.00002 -0.00012
70 5PY -0.00074 0.00001 0.00000 -0.00001 -0.00003
71 5PZ -0.00018 0.00000 0.00000 0.00000 -0.00002
72 6D 0 -0.00007 0.00001 0.00000 0.00000 0.00001
73 6D+1 -0.00003 0.00000 0.00000 0.00000 -0.00001
74 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.00001
75 6D+2 0.00025 -0.00001 0.00001 0.00000 -0.00002
76 6D-2 -0.00010 0.00000 0.00000 0.00000 -0.00002
56 57 58 59 60
56 5PY 0.00008
57 5PZ 0.00001 0.00001
58 6D 0 -0.00001 0.00000 0.00000
59 6D+1 -0.00001 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 -0.00002 -0.00001 0.00000 0.00000 0.00000
63 4 H 1S -0.00057 -0.00013 -0.00011 0.00000 -0.00002
64 2S -0.00091 -0.00021 -0.00018 0.00000 -0.00004
65 3S -0.00074 -0.00018 -0.00007 0.00003 -0.00004
66 4PX -0.00001 0.00000 -0.00001 0.00000 0.00000
67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
69 5PX 0.00003 0.00002 -0.00001 -0.00001 0.00001
70 5PY 0.00003 -0.00001 -0.00001 0.00000 0.00000
71 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000
72 6D 0 -0.00001 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 0.00001 0.00000 0.00000 0.00000
76 6D-2 0.00001 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 0.00028 0.00004 0.03215
64 2S 0.00045 0.00006 0.05200 0.08413
65 3S 0.00025 0.00010 0.02986 0.04828 0.02844
66 4PX 0.00001 0.00000 0.00140 0.00226 0.00125
67 4PY 0.00001 0.00000 0.00081 0.00131 0.00072
68 4PZ 0.00000 0.00000 0.00057 0.00091 0.00052
69 5PX 0.00002 -0.00002 0.00132 0.00213 0.00103
70 5PY 0.00000 -0.00001 0.00076 0.00123 0.00060
71 5PZ 0.00001 0.00000 0.00066 0.00107 0.00062
72 6D 0 0.00000 0.00000 -0.00013 -0.00022 -0.00009
73 6D+1 0.00000 0.00000 0.00023 0.00038 0.00021
74 6D-1 0.00000 0.00000 0.00013 0.00022 0.00012
75 6D+2 0.00000 0.00000 0.00017 0.00028 0.00014
76 6D-2 0.00000 0.00000 0.00030 0.00048 0.00024
66 67 68 69 70
66 4PX 0.00006
67 4PY 0.00004 0.00002
68 4PZ 0.00002 0.00001 0.00001
69 5PX 0.00007 0.00004 0.00002 0.00012
70 5PY 0.00004 0.00003 0.00001 0.00003 0.00008
71 5PZ 0.00003 0.00002 0.00001 0.00003 0.00001
72 6D 0 -0.00001 0.00000 0.00000 -0.00001 -0.00001
73 6D+1 0.00001 0.00001 0.00000 0.00001 0.00001
74 6D-1 0.00001 0.00000 0.00000 0.00001 0.00000
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
76 6D-2 0.00001 0.00001 0.00001 0.00002 0.00002
71 72 73 74 75
71 5PZ 0.00001
72 6D 0 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
76
76 6D-2 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15768
2 2S -0.15426 2.11543
3 3S -0.00212 -0.03023 0.44921
4 4S -0.00262 0.04974 0.04184 0.01272
5 5S 0.00070 -0.02035 0.17502 0.01718 0.15042
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 0.01060 0.00051 0.00212
36 2S 0.00010 -0.00323 0.04066 0.00301 0.00789
37 3S 0.00008 -0.00219 0.01596 0.00109 -0.00905
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 -0.00002 0.00061 0.00005 0.00008
40 4PZ 0.00000 0.00000 0.00008 0.00001 0.00002
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00002 -0.00049 0.00347 0.00044 0.00059
43 5PZ 0.00000 -0.00007 0.00050 0.00007 0.00032
44 6D 0 0.00000 0.00000 0.00003 0.00001 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00001 0.00004 0.00001 0.00001
47 6D+2 0.00000 -0.00002 0.00011 0.00002 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00010 0.01060 0.00051 0.00212
50 2S 0.00010 -0.00323 0.04066 0.00301 0.00789
51 3S 0.00008 -0.00219 0.01596 0.00109 -0.00905
52 4PX 0.00000 -0.00001 0.00045 0.00004 0.00006
53 4PY 0.00000 0.00000 0.00015 0.00001 0.00002
54 4PZ 0.00000 0.00000 0.00008 0.00001 0.00002
55 5PX 0.00001 -0.00037 0.00260 0.00033 0.00044
56 5PY 0.00000 -0.00012 0.00087 0.00011 0.00015
57 5PZ 0.00000 -0.00007 0.00050 0.00007 0.00032
58 6D 0 0.00000 0.00000 0.00003 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00003 0.00001 0.00001
60 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00003 0.00001 0.00000
62 6D-2 0.00000 -0.00001 0.00008 0.00002 0.00001
63 4 H 1S 0.00000 -0.00010 0.01060 0.00051 0.00212
64 2S 0.00010 -0.00323 0.04066 0.00301 0.00789
65 3S 0.00008 -0.00219 0.01596 0.00109 -0.00905
66 4PX 0.00000 -0.00001 0.00045 0.00004 0.00006
67 4PY 0.00000 0.00000 0.00015 0.00001 0.00002
68 4PZ 0.00000 0.00000 0.00008 0.00001 0.00002
69 5PX 0.00001 -0.00037 0.00260 0.00033 0.00044
70 5PY 0.00000 -0.00012 0.00087 0.00011 0.00015
71 5PZ 0.00000 -0.00007 0.00050 0.00007 0.00032
72 6D 0 0.00000 0.00000 0.00003 0.00001 0.00000
73 6D+1 0.00000 0.00000 0.00003 0.00001 0.00001
74 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00003 0.00001 0.00000
76 6D-2 0.00000 -0.00001 0.00008 0.00002 0.00001
6 7 8 9 10
6 6PX 1.73815
7 6PY 0.00000 1.73815
8 6PZ 0.00000 0.00000 1.72864
9 7PX -0.01273 0.00000 0.00000 0.24079
10 7PY 0.00000 -0.01273 0.00000 0.00000 0.24079
11 7PZ 0.00000 0.00000 -0.01137 0.00000 0.00000
12 8PX 0.12689 0.00000 0.00000 0.01632 0.00000
13 8PY 0.00000 0.12689 0.00000 0.00000 0.01632
14 8PZ 0.00000 0.00000 0.12802 0.00000 0.00000
15 9PX -0.00193 0.00000 0.00000 0.06011 0.00000
16 9PY 0.00000 -0.00193 0.00000 0.00000 0.06011
17 9PZ 0.00000 0.00000 -0.00356 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 -0.00013 -0.00001 0.00000 0.02960
36 2S 0.00000 -0.00261 -0.00025 0.00000 0.08672
37 3S 0.00000 -0.00123 -0.00017 0.00000 0.04192
38 4PX 0.00000 0.00000 0.00000 0.00007 0.00000
39 4PY 0.00000 -0.00001 0.00000 0.00000 0.00082
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00015
41 5PX -0.00004 0.00000 0.00000 0.00153 0.00000
42 5PY 0.00000 0.00004 -0.00002 0.00000 0.00082
43 5PZ 0.00000 -0.00001 -0.00002 0.00000 0.00046
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00006
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00004
48 6D-2 0.00000 0.00000 0.00000 0.00016 0.00000
49 3 H 1S -0.00010 -0.00003 -0.00001 0.02220 0.00740
50 2S -0.00196 -0.00065 -0.00025 0.06504 0.02168
51 3S -0.00092 -0.00031 -0.00017 0.03144 0.01048
52 4PX 0.00000 0.00000 0.00000 0.00036 0.00027
53 4PY 0.00000 0.00000 0.00000 0.00027 -0.00001
54 4PZ 0.00000 0.00000 0.00000 0.00011 0.00004
55 5PX 0.00005 -0.00003 -0.00001 0.00009 0.00090
56 5PY -0.00003 0.00001 0.00000 0.00090 0.00044
57 5PZ -0.00001 0.00000 -0.00002 0.00035 0.00012
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00003 0.00002
60 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00001 0.00012
62 6D-2 -0.00001 0.00000 0.00000 0.00006 0.00001
63 4 H 1S -0.00010 -0.00003 -0.00001 0.02220 0.00740
64 2S -0.00196 -0.00065 -0.00025 0.06504 0.02168
65 3S -0.00092 -0.00031 -0.00017 0.03144 0.01048
66 4PX 0.00000 0.00000 0.00000 0.00036 0.00027
67 4PY 0.00000 0.00000 0.00000 0.00027 -0.00001
68 4PZ 0.00000 0.00000 0.00000 0.00011 0.00004
69 5PX 0.00005 -0.00003 -0.00001 0.00009 0.00090
70 5PY -0.00003 0.00001 0.00000 0.00090 0.00044
71 5PZ -0.00001 0.00000 -0.00002 0.00035 0.00012
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000 0.00003 0.00002
74 6D-1 0.00000 0.00000 0.00000 0.00002 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00001 0.00012
76 6D-2 -0.00001 0.00000 0.00000 0.00006 0.00001
11 12 13 14 15
11 7PZ 0.25192
12 8PX 0.00000 0.03802
13 8PY 0.00000 0.00000 0.03802
14 8PZ 0.01712 0.00000 0.00000 0.03846
15 9PX 0.00000 0.00221 0.00000 0.00000 0.03298
16 9PY 0.00000 0.00000 0.00221 0.00000 0.00000
17 9PZ 0.13178 0.00000 0.00000 0.00488 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 0.00275 0.00000 0.00062 0.00006 0.00000
36 2S 0.00836 0.00000 0.00355 0.00036 0.00000
37 3S 0.00630 0.00000 0.00152 0.00023 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
39 4PY 0.00011 0.00000 0.00006 0.00001 0.00000
40 4PZ 0.00006 0.00000 0.00001 0.00000 0.00000
41 5PX 0.00000 0.00006 0.00000 0.00000 0.00057
42 5PY 0.00050 0.00000 0.00014 0.00005 0.00000
43 5PZ 0.00128 0.00000 0.00004 0.00004 0.00000
44 6D 0 0.00005 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00004 0.00000 0.00001 0.00000 0.00000
47 6D+2 0.00003 0.00000 0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00001 0.00000 0.00000 0.00002
49 3 H 1S 0.00275 0.00046 0.00015 0.00006 0.00751
50 2S 0.00836 0.00266 0.00089 0.00036 0.02532
51 3S 0.00630 0.00114 0.00038 0.00023 0.01805
52 4PX 0.00008 0.00003 0.00001 0.00001 -0.00002
53 4PY 0.00003 0.00001 0.00000 0.00000 0.00003
54 4PZ 0.00006 0.00001 0.00000 0.00000 0.00001
55 5PX 0.00037 0.00004 0.00008 0.00003 -0.00002
56 5PY 0.00012 0.00008 0.00000 0.00001 0.00015
57 5PZ 0.00128 0.00003 0.00001 0.00004 0.00006
58 6D 0 0.00005 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00003 0.00001 0.00000 0.00000 0.00000
60 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00001 0.00000 0.00001 0.00000 0.00000
62 6D-2 0.00002 0.00001 0.00000 0.00000 0.00000
63 4 H 1S 0.00275 0.00046 0.00015 0.00006 0.00751
64 2S 0.00836 0.00266 0.00089 0.00036 0.02532
65 3S 0.00630 0.00114 0.00038 0.00023 0.01805
66 4PX 0.00008 0.00003 0.00001 0.00001 -0.00002
67 4PY 0.00003 0.00001 0.00000 0.00000 0.00003
68 4PZ 0.00006 0.00001 0.00000 0.00000 0.00001
69 5PX 0.00037 0.00004 0.00008 0.00003 -0.00002
70 5PY 0.00012 0.00008 0.00000 0.00001 0.00015
71 5PZ 0.00128 0.00003 0.00001 0.00004 0.00006
72 6D 0 0.00005 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00003 0.00001 0.00000 0.00000 0.00000
74 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00001 0.00000 0.00001 0.00000 0.00000
76 6D-2 0.00002 0.00001 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.03298
17 9PZ 0.00000 0.15346
18 10D 0 0.00000 0.00000 0.00817
19 10D+1 0.00000 0.00000 0.00000 0.00244
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00244
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 0.00295 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00163 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00163
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
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69 5PX 0.00009 0.00000 0.00000 0.00024
70 5PY 0.00000 0.00004 0.00000 0.00000 0.00016
71 5PZ 0.00000 0.00000 0.00003 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
71 72 73 74 75
71 5PZ 0.00018
72 6D 0 0.00000 0.00000
73 6D+1 0.00000 0.00000 0.00000
74 6D-1 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76
76 6D-2 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 1.99997 0.99999 0.99999 0.00000
2 2S 1.94192 0.97135 0.97057 0.00078
3 3S 0.84988 0.46190 0.38798 0.07392
4 4S 0.13453 0.07110 0.06342 0.00768
5 5S 0.32893 0.20752 0.12141 0.08611
6 6PX 1.84439 0.92220 0.92220 0.00000
7 6PY 1.84439 0.92220 0.92220 0.00000
8 6PZ 1.84032 0.92513 0.91519 0.00994
9 7PX 0.54799 0.27399 0.27399 0.00000
10 7PY 0.54799 0.27399 0.27399 0.00000
11 7PZ 0.44785 0.42972 0.01813 0.41158
12 8PX 0.19250 0.09625 0.09625 0.00000
13 8PY 0.19250 0.09625 0.09625 0.00000
14 8PZ 0.19072 0.10516 0.08556 0.01960
15 9PX 0.19620 0.09810 0.09810 0.00000
16 9PY 0.19620 0.09810 0.09810 0.00000
17 9PZ 0.33344 0.32671 0.00673 0.31998
18 10D 0 0.02051 0.01808 0.00243 0.01565
19 10D+1 0.01627 0.00814 0.00814 0.00000
20 10D-1 0.01627 0.00814 0.00814 0.00000
21 10D+2 0.04202 0.02101 0.02101 0.00000
22 10D-2 0.04202 0.02101 0.02101 0.00000
23 11D 0 0.01136 0.00880 0.00256 0.00624
24 11D+1 0.01248 0.00624 0.00624 0.00000
25 11D-1 0.01248 0.00624 0.00624 0.00000
26 11D+2 0.03082 0.01541 0.01541 0.00000
27 11D-2 0.03082 0.01541 0.01541 0.00000
28 12F 0 0.00153 0.00061 0.00092 -0.00031
29 12F+1 0.00112 0.00056 0.00056 0.00000
30 12F-1 0.00112 0.00056 0.00056 0.00000
31 12F+2 0.00417 0.00208 0.00208 0.00000
32 12F-2 0.00417 0.00208 0.00208 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00700 0.00397 0.00303 0.00095
35 2 H 1S 0.23665 0.12042 0.11623 0.00418
36 2S 0.53743 0.27240 0.26503 0.00737
37 3S 0.24852 0.12480 0.12372 0.00109
38 4PX 0.00008 0.00004 0.00004 0.00000
39 4PY 0.00233 0.00117 0.00116 0.00001
40 4PZ 0.00046 0.00032 0.00014 0.00018
41 5PX 0.00217 0.00109 0.00109 0.00000
42 5PY 0.00662 0.00331 0.00331 0.00000
43 5PZ 0.00374 0.00338 0.00036 0.00303
44 6D 0 0.00010 0.00007 0.00003 0.00004
45 6D+1 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00018 0.00013 0.00005 0.00007
47 6D+2 0.00024 0.00012 0.00012 0.00000
48 6D-2 0.00016 0.00008 0.00008 0.00000
49 3 H 1S 0.23665 0.12042 0.11623 0.00418
50 2S 0.53743 0.27240 0.26503 0.00737
51 3S 0.24852 0.12480 0.12372 0.00109
52 4PX 0.00177 0.00089 0.00088 0.00001
53 4PY 0.00064 0.00032 0.00032 0.00000
54 4PZ 0.00046 0.00032 0.00014 0.00018
55 5PX 0.00551 0.00275 0.00276 0.00000
56 5PY 0.00329 0.00164 0.00164 0.00000
57 5PZ 0.00374 0.00338 0.00036 0.00303
58 6D 0 0.00010 0.00007 0.00003 0.00004
59 6D+1 0.00013 0.00010 0.00004 0.00006
60 6D-1 0.00005 0.00003 0.00001 0.00002
61 6D+2 0.00018 0.00009 0.00009 0.00000
62 6D-2 0.00022 0.00011 0.00011 0.00000
63 4 H 1S 0.23665 0.12042 0.11623 0.00418
64 2S 0.53743 0.27240 0.26503 0.00737
65 3S 0.24852 0.12480 0.12372 0.00109
66 4PX 0.00177 0.00089 0.00088 0.00001
67 4PY 0.00064 0.00032 0.00032 0.00000
68 4PZ 0.00046 0.00032 0.00014 0.00018
69 5PX 0.00551 0.00275 0.00276 0.00000
70 5PY 0.00329 0.00164 0.00164 0.00000
71 5PZ 0.00374 0.00338 0.00036 0.00303
72 6D 0 0.00010 0.00007 0.00003 0.00004
73 6D+1 0.00013 0.00010 0.00004 0.00006
74 6D-1 0.00005 0.00003 0.00001 0.00002
75 6D+2 0.00018 0.00009 0.00009 0.00000
76 6D-2 0.00022 0.00011 0.00011 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 Si 12.688291 0.398535 0.398535 0.398535
2 H 0.398535 0.661132 -0.010483 -0.010483
3 H 0.398535 -0.010483 0.661132 -0.010483
4 H 0.398535 -0.010483 -0.010483 0.661132
Atomic-Atomic Spin Densities.
1 2 3 4
1 Si 1.012529 -0.020137 -0.020137 -0.020137
2 H -0.020137 0.026909 0.004594 0.004594
3 H -0.020137 0.004594 0.026909 0.004594
4 H -0.020137 0.004594 0.004594 0.026909
Mulliken charges and spin densities:
1 2
1 Si 0.116104 0.952120
2 H -0.038701 0.015960
3 H -0.038701 0.015960
4 H -0.038701 0.015960
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 59.5189
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0338 Tot= 0.0338
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.2085 YY= -16.2085 ZZ= -16.3988
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0635 YY= 0.0635 ZZ= -0.1269
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -1.0793 ZZZ= -1.7708 XYY= 0.0000
XXY= 1.0793 XXZ= 0.5363 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.5363 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -43.9080 YYYY= -43.9080 ZZZZ= -32.8803 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1675 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.6360 XXZZ= -12.6994 YYZZ= -12.6994
XXYZ= 0.1675 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.561722606086D+01 E-N=-7.241566649413D+02 KE= 2.906271903251D+02
Symmetry A' KE= 2.645587581186D+02
Symmetry A" KE= 2.606843220652D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.788824 92.240848
2 (A1)--O -6.138191 13.241204
3 (E)--O -4.250391 12.198984
4 (E)--O -4.241018 12.198984
5 (A1)--O -4.241018 12.194083
6 (A1)--O -0.729191 1.058483
7 (E)--O -0.496065 0.835232
8 (E)--O -0.496065 0.835232
9 (A1)--O -0.335693 1.021092
10 (E)--V 0.146503 0.432156
11 (E)--V 0.146503 0.432156
12 (A1)--V 0.162051 0.692507
13 (A1)--V 0.263991 0.557254
14 (E)--V 0.301952 0.643920
15 (E)--V 0.301952 0.643920
16 (E)--V 0.323409 0.579865
17 (E)--V 0.323409 0.579865
18 (A1)--V 0.355457 1.043787
19 (E)--V 0.436475 0.967611
20 (E)--V 0.436475 0.967611
21 (A1)--V 0.453679 0.730588
22 (A1)--V 0.554531 1.472481
23 (E)--V 0.736002 1.309521
24 (E)--V 0.736002 1.309521
25 (A2)--V 0.837306 1.056652
26 (E)--V 0.897307 1.144834
27 (E)--V 0.897307 1.144834
28 (A1)--V 1.011923 1.289740
29 (E)--V 1.089495 1.470528
30 (E)--V 1.089495 1.470528
31 (E)--V 1.160350 1.820200
32 (E)--V 1.160350 1.820200
33 (A1)--V 1.168495 1.817392
34 (E)--V 1.235348 1.763247
35 (E)--V 1.235348 1.763247
36 (A1)--V 1.342204 1.739064
37 (A1)--V 1.439052 1.820279
38 (E)--V 1.450086 1.766356
39 (E)--V 1.450086 1.766356
40 (E)--V 1.572250 1.885095
41 (E)--V 1.572250 1.885095
42 (A2)--V 1.594608 1.906355
43 (A1)--V 1.626141 3.730350
44 (E)--V 1.797747 3.161446
45 (E)--V 1.797747 3.161446
46 (A1)--V 2.453358 8.515917
47 (E)--V 2.630046 5.712156
48 (E)--V 2.630046 5.712156
49 (A1)--V 2.795361 4.360837
50 (E)--V 3.129921 7.090032
51 (E)--V 3.129921 7.090032
52 (A2)--V 3.436088 3.710780
53 (E)--V 3.476340 3.748539
54 (E)--V 3.476340 3.748539
55 (E)--V 3.634030 3.915790
56 (E)--V 3.634030 3.915790
57 (A1)--V 3.636647 4.227560
58 (A1)--V 3.736711 6.462442
59 (E)--V 3.833848 4.309947
60 (E)--V 3.833848 4.309947
61 (A1)--V 3.876173 4.669134
62 (E)--V 3.880884 4.360278
63 (E)--V 3.880884 4.360278
64 (A2)--V 3.993753 4.532252
65 (E)--V 4.184675 4.672544
66 (E)--V 4.184675 4.672544
67 (A1)--V 4.238463 4.902955
68 (A2)--V 4.258046 4.574126
69 (E)--V 4.303457 4.828724
70 (E)--V 4.303457 4.828724
71 (A1)--V 4.407045 5.337691
72 (E)--V 4.479482 5.013812
73 (E)--V 4.479482 5.013812
74 (E)--V 4.944300 5.658375
75 (E)--V 4.944300 5.658375
76 (A1)--V 5.257041 6.638800
Total kinetic energy from orbitals= 2.916482820506D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.53891 -478.94799 -170.90055 -159.75985
2 H(1) 0.00723 32.30272 11.52641 10.77503
3 H(1) 0.00723 32.30272 11.52641 10.77503
4 H(1) 0.00723 32.30272 11.52641 10.77503
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.669215 -0.669215 1.338431
2 Atom -0.016513 0.009918 0.006595
3 Atom 0.003310 -0.009905 0.006595
4 Atom 0.003310 -0.009905 0.006595
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.011151
3 Atom -0.011445 -0.009657 0.005576
4 Atom 0.011445 0.009657 0.005576
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.6692 70.993 25.332 23.681 0.0009 1.0000 0.0000
1 Si(29) Bbb -0.6692 70.993 25.332 23.681 1.0000 -0.0009 0.0000
Bcc 1.3384 -141.986 -50.664 -47.361 0.0000 0.0000 1.0000
Baa -0.0165 -8.810 -3.144 -2.939 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.0000 0.6529 0.7574
Bcc 0.0195 10.421 3.718 3.476 0.0000 0.7574 -0.6529
Baa -0.0165 -8.810 -3.144 -2.939 0.5000 0.8660 0.0000
3 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 0.5654 -0.3265 0.7574
Bcc 0.0195 10.421 3.718 3.476 0.6559 -0.3787 -0.6529
Baa -0.0165 -8.810 -3.144 -2.939 -0.5000 0.8660 0.0000
4 H(1) Bbb -0.0030 -1.610 -0.575 -0.537 -0.5654 -0.3265 0.7574
Bcc 0.0195 10.421 3.718 3.476 0.6559 0.3787 0.6529
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 06:34:13 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3Si1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484
80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848
0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF=
-290.6386967\MP2=-290.7566189\MP3=-290.777829\PUHF=-290.6386967\PMP2-0
=-290.7566189\MP4SDQ=-290.7818481\CCSD=-290.7829459\CCSD(T)=-290.78647
25\RMSD=3.391e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@
DISAPPOINTMENT IS THE NURSE OF WISDOM.
SIR BOYLE ROCHE
Job cpu time: 0 days 0 hours 0 minutes 33.7 seconds.
File lengths (MBytes): RWF= 117 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 06:34:13 2019.
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