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srDFT_G2/G09/Large_core/Molecules/vtz/Si2.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=Si2.inp
Output=Si2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193448.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193449.
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 05:39:08 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
Si
Si 1 R
Variables:
R 2.27043
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 28 28
AtmWgt= 27.9769284 27.9769284
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 14.0000000 14.0000000
Leave Link 101 at Wed Mar 27 05:39:08 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 14 0 0.000000 0.000000 2.270428
---------------------------------------------------------------------
Stoichiometry Si2(3)
Framework group D*H[C*(Si.Si)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 1.135214
2 14 0 0.000000 0.000000 -1.135214
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069
Leave Link 202 at Wed Mar 27 05:39:08 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: 24 primitive shells out of 120 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872
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 2.145243533872
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 2.145243533872
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 2.145243533872
0.4387000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872
0.7944000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.145243533872
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 2.145243533872
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 2.145243533872
0.8561000000D+00 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872
0.7889000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872
0.1590000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872
0.4810000000D+00 0.1000000000D+01
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.145243533872
0.3360000000D+00 0.1000000000D+01
Atom Si2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.145243533872
0.4387000000D+00 0.1000000000D+01
Atom Si2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.145243533872
0.7944000000D-01 0.1000000000D+01
Atom Si2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.145243533872
0.8561000000D+00 0.1000000000D+01
Atom Si2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.145243533872
0.7889000000D-01 0.1000000000D+01
Atom Si2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.145243533872
0.1590000000D+00 0.1000000000D+01
Atom Si2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.145243533872
0.4810000000D+00 0.1000000000D+01
Atom Si2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.145243533872
0.3360000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
There are 15 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 3 symmetry adapted basis functions of AU symmetry.
There are 15 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
68 basis functions, 190 primitive gaussians, 78 cartesian basis functions
15 alpha electrons 13 beta electrons
nuclear repulsion energy 45.6824591020 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 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 05:39:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 68 RedAO= T EigKep= 3.52D-03 NBF= 15 3 8 8 3 15 8 8
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
Leave Link 302 at Wed Mar 27 05:39:09 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 05:39:09 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= -577.090075152338
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
(DLTG) (DLTG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTU)
(DLTU) (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU)
(DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU)
(PIU) (SGG) (SGU) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Wed Mar 27 05:39:09 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=4808531.
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
LenX= 32790873 LenY= 32784348
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -577.736660001878
DIIS: error= 6.33D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -577.736660001878 IErMin= 1 ErrMin= 6.33D-02
ErrMax= 6.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01
IDIUse=3 WtCom= 3.67D-01 WtEn= 6.33D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.146 Goal= None Shift= 0.000
GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.36D-03 MaxDP=6.21D-02 OVMax= 5.87D-02
Cycle 2 Pass 1 IDiag 1:
E= -577.754174551863 Delta-E= -0.017514549985 Rises=F Damp=T
DIIS: error= 3.08D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -577.754174551863 IErMin= 2 ErrMin= 3.08D-02
ErrMax= 3.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-02 BMatP= 1.30D-01
IDIUse=3 WtCom= 6.92D-01 WtEn= 3.08D-01
Coeff-Com: -0.932D+00 0.193D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.645D+00 0.164D+01
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=1.83D-03 MaxDP=2.84D-02 DE=-1.75D-02 OVMax= 1.64D-02
Cycle 3 Pass 1 IDiag 1:
E= -577.773190570566 Delta-E= -0.019016018702 Rises=F Damp=F
DIIS: error= 3.23D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -577.773190570566 IErMin= 3 ErrMin= 3.23D-03
ErrMax= 3.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-04 BMatP= 3.09D-02
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.23D-02
Coeff-Com: -0.160D+00 0.311D+00 0.849D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.155D+00 0.301D+00 0.853D+00
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=3.03D-04 MaxDP=5.13D-03 DE=-1.90D-02 OVMax= 1.64D-02
Cycle 4 Pass 1 IDiag 1:
E= -577.773667638156 Delta-E= -0.000477067591 Rises=F Damp=F
DIIS: error= 7.86D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -577.773667638156 IErMin= 4 ErrMin= 7.86D-04
ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.51D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
Coeff-Com: -0.439D-01 0.812D-01-0.194D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.436D-01 0.805D-01-0.193D+00 0.116D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.29D-04 MaxDP=2.31D-03 DE=-4.77D-04 OVMax= 3.83D-03
Cycle 5 Pass 1 IDiag 1:
E= -577.773718937749 Delta-E= -0.000051299593 Rises=F Damp=F
DIIS: error= 3.23D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -577.773718937749 IErMin= 5 ErrMin= 3.23D-04
ErrMax= 3.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.09D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03
Coeff-Com: 0.651D-02-0.989D-02-0.635D-01-0.190D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.649D-02-0.986D-02-0.633D-01-0.189D+00 0.126D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=5.40D-05 MaxDP=9.20D-04 DE=-5.13D-05 OVMax= 2.13D-03
Cycle 6 Pass 1 IDiag 1:
E= -577.773724969100 Delta-E= -0.000006031351 Rises=F Damp=F
DIIS: error= 2.50D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -577.773724969100 IErMin= 6 ErrMin= 2.50D-05
ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 2.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.141D-02-0.303D-02 0.145D-01-0.461D-02-0.140D+00 0.113D+01
Coeff: 0.141D-02-0.303D-02 0.145D-01-0.461D-02-0.140D+00 0.113D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=6.25D-06 MaxDP=9.77D-05 DE=-6.03D-06 OVMax= 2.10D-04
Cycle 7 Pass 1 IDiag 1:
E= -577.773725032749 Delta-E= -0.000000063649 Rises=F Damp=F
DIIS: error= 8.17D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -577.773725032749 IErMin= 7 ErrMin= 8.17D-06
ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 2.23D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.902D-04-0.373D-03 0.565D-02 0.768D-02-0.690D-01 0.138D+00
Coeff-Com: 0.917D+00
Coeff: 0.902D-04-0.373D-03 0.565D-02 0.768D-02-0.690D-01 0.138D+00
Coeff: 0.917D+00
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=1.97D-05 DE=-6.36D-08 OVMax= 4.04D-05
Cycle 8 Pass 1 IDiag 1:
E= -577.773725037117 Delta-E= -0.000000004368 Rises=F Damp=F
DIIS: error= 1.86D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -577.773725037117 IErMin= 8 ErrMin= 1.86D-06
ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 2.37D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.103D-04 0.129D-04-0.123D-02-0.706D-03 0.155D-01-0.768D-01
Coeff-Com: -0.113D+00 0.118D+01
Coeff: 0.103D-04 0.129D-04-0.123D-02-0.706D-03 0.155D-01-0.768D-01
Coeff: -0.113D+00 0.118D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=5.11D-07 MaxDP=7.17D-06 DE=-4.37D-09 OVMax= 1.67D-05
Cycle 9 Pass 1 IDiag 1:
E= -577.773725037461 Delta-E= -0.000000000345 Rises=F Damp=F
DIIS: error= 3.35D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -577.773725037461 IErMin= 9 ErrMin= 3.35D-07
ErrMax= 3.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 8.48D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.169D-04 0.287D-04 0.212D-03 0.438D-04-0.300D-02 0.178D-01
Coeff-Com: 0.685D-02-0.362D+00 0.134D+01
Coeff: -0.169D-04 0.287D-04 0.212D-03 0.438D-04-0.300D-02 0.178D-01
Coeff: 0.685D-02-0.362D+00 0.134D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.05D-07 MaxDP=1.82D-06 DE=-3.45D-10 OVMax= 3.58D-06
Cycle 10 Pass 1 IDiag 1:
E= -577.773725037473 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 6.11D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -577.773725037473 IErMin=10 ErrMin= 6.11D-08
ErrMax= 6.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-14 BMatP= 2.98D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.491D-06 0.753D-07-0.601D-04 0.252D-04 0.570D-03-0.381D-02
Coeff-Com: -0.157D-04 0.910D-01-0.401D+00 0.131D+01
Coeff: 0.491D-06 0.753D-07-0.601D-04 0.252D-04 0.570D-03-0.381D-02
Coeff: -0.157D-04 0.910D-01-0.401D+00 0.131D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=8.43D-09 MaxDP=1.16D-07 DE=-1.19D-11 OVMax= 4.10D-07
SCF Done: E(ROHF) = -577.773725037 A.U. after 10 cycles
NFock= 10 Conv=0.84D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 5.777230849683D+02 PE=-1.470342465317D+03 EE= 2.691631962095D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 05:39:10 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.62D-04
Largest core mixing into a valence orbital is 1.30D-04
Largest valence mixing into a core orbital is 3.76D-04
Largest core mixing into a valence orbital is 1.45D-04
Range of M.O.s used for correlation: 11 68
NBasis= 68 NAE= 15 NBE= 13 NFC= 10 NFV= 0
NROrb= 58 NOA= 5 NOB= 3 NVA= 53 NVB= 55
Singles contribution to E2= -0.2000385483D-02
Leave Link 801 at Wed Mar 27 05:39:11 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33215706
LASXX= 58091 LTotXX= 58091 LenRXX= 120489
LTotAB= 62398 MaxLAS= 502860 LenRXY= 0
NonZer= 178580 LenScr= 720896 LnRSAI= 502860
LnScr1= 1441792 LExtra= 0 Total= 2786037
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(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= 33215706
LASXX= 36242 LTotXX= 36242 LenRXX= 68626
LTotAB= 32384 MaxLAS= 301716 LenRXY= 0
NonZer= 104868 LenScr= 720896 LnRSAI= 301716
LnScr1= 786432 LExtra= 0 Total= 1877670
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 = 0.2536207142D-01 E2= -0.3150644294D-01
alpha-beta T2 = 0.7979853350D-01 E2= -0.1242808276D+00
beta-beta T2 = 0.3174862999D-02 E2= -0.5012676443D-02
ANorm= 0.1053824840D+01
E2 = -0.1628003325D+00 EUMP2 = -0.57793652536993D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.57777372504D+03 E(PMP2)= -0.57793652537D+03
Leave Link 804 at Wed Mar 27 05:39:12 2019, MaxMem= 33554432 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 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=4702969.
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
MP4(R+Q)= 0.35003401D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.8483870D-02 conv= 1.00D-05.
RLE energy= -0.1558698761
E3= -0.27796475D-01 EROMP3= -0.57796432185D+03
E4(SDQ)= -0.24936894D-02 ROMP4(SDQ)= -0.57796681553D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15555725 E(Corr)= -577.92928228
NORM(A)= 0.10486271D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.4699439D-01 conv= 1.00D-05.
RLE energy= -0.1639773622
DE(Corr)= -0.18261960 E(CORR)= -577.95634464 Delta=-2.71D-02
NORM(A)= 0.10544461D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 2.7504314D-01 conv= 1.00D-05.
RLE energy= -0.1758843679
DE(Corr)= -0.18467374 E(CORR)= -577.95839877 Delta=-2.05D-03
NORM(A)= 0.10649706D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.6297501D-01 conv= 1.00D-05.
RLE energy= -0.1936770952
DE(Corr)= -0.18797764 E(CORR)= -577.96170267 Delta=-3.30D-03
NORM(A)= 0.10845542D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.3250185D-02 conv= 1.00D-05.
RLE energy= -0.1935731591
DE(Corr)= -0.19295521 E(CORR)= -577.96668025 Delta=-4.98D-03
NORM(A)= 0.10846026D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 8.6979623D-03 conv= 1.00D-05.
RLE energy= -0.1926849693
DE(Corr)= -0.19293087 E(CORR)= -577.96665591 Delta= 2.43D-05
NORM(A)= 0.10836045D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 9.9761543D-04 conv= 1.00D-05.
RLE energy= -0.1927234734
DE(Corr)= -0.19270626 E(CORR)= -577.96643129 Delta= 2.25D-04
NORM(A)= 0.10836748D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.8512766D-04 conv= 1.00D-05.
RLE energy= -0.1927180942
DE(Corr)= -0.19272001 E(CORR)= -577.96644504 Delta=-1.38D-05
NORM(A)= 0.10836657D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.2329322D-04 conv= 1.00D-05.
RLE energy= -0.1927169298
DE(Corr)= -0.19271688 E(CORR)= -577.96644192 Delta= 3.12D-06
NORM(A)= 0.10836651D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 5.0146657D-05 conv= 1.00D-05.
RLE energy= -0.1927168988
DE(Corr)= -0.19271702 E(CORR)= -577.96644206 Delta=-1.37D-07
NORM(A)= 0.10836645D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.8003471D-05 conv= 1.00D-05.
RLE energy= -0.1927169924
DE(Corr)= -0.19271687 E(CORR)= -577.96644191 Delta= 1.50D-07
NORM(A)= 0.10836648D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 5.2447502D-06 conv= 1.00D-05.
RLE energy= -0.1927169773
DE(Corr)= -0.19271697 E(CORR)= -577.96644201 Delta=-1.00D-07
NORM(A)= 0.10836649D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.6521708D-06 conv= 1.00D-05.
RLE energy= -0.1927169730
DE(Corr)= -0.19271697 E(CORR)= -577.96644201 Delta=-2.94D-09
NORM(A)= 0.10836649D+01
CI/CC converged in 13 iterations to DelEn=-2.94D-09 Conv= 1.00D-07 ErrA1= 1.65D-06 Conv= 1.00D-05
Largest amplitude= 8.81D-02
Time for triples= 52.80 seconds.
T4(CCSD)= -0.11643148D-01
T5(CCSD)= 0.90875256D-04
CCSD(T)= -0.57797799428D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 05:44:16 2019, MaxMem= 33554432 cpu: 59.1
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
(SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
(SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG)
(DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU)
(DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU)
(DLTU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU)
(PIU) (SGU) (SGG) (PIG) (PIG) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -68.80594 -68.80594 -6.15141 -6.15114 -4.25543
Alpha occ. eigenvalues -- -4.25543 -4.25532 -4.25532 -4.25046 -4.24948
Alpha occ. eigenvalues -- -0.72285 -0.49355 -0.30977 -0.30977 -0.30643
Alpha virt. eigenvalues -- 0.01814 0.01814 0.14104 0.22426 0.27377
Alpha virt. eigenvalues -- 0.27377 0.27995 0.27995 0.32397 0.34143
Alpha virt. eigenvalues -- 0.39635 0.39635 0.41036 0.41036 0.41056
Alpha virt. eigenvalues -- 0.41056 0.46245 0.59038 0.59038 0.63021
Alpha virt. eigenvalues -- 0.85208 1.05404 1.05404 1.06351 1.08193
Alpha virt. eigenvalues -- 1.08193 1.14195 1.14195 1.16752 1.16752
Alpha virt. eigenvalues -- 1.20098 1.20098 1.23344 1.23344 1.29513
Alpha virt. eigenvalues -- 1.29513 1.35444 1.38623 1.38623 1.44580
Alpha virt. eigenvalues -- 1.44580 1.60579 1.67227 1.69232 1.69232
Alpha virt. eigenvalues -- 2.28351 2.43414 2.43414 2.54992 2.61280
Alpha virt. eigenvalues -- 2.61304 2.61304 3.69189
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -68.80594 -68.80594 -6.15141 -6.15114 -4.25543
1 1 Si 1S 0.70857 0.70857 -0.18896 -0.18901 -0.00065
2 2S -0.00517 -0.00514 0.71090 0.71070 0.00298
3 3S 0.00038 0.00048 -0.00704 -0.00809 -0.00036
4 4S -0.00075 -0.00079 0.03394 0.03445 -0.00097
5 5S -0.00010 -0.00017 0.00168 0.00361 0.00005
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 -0.00004 -0.00005 -0.00157 -0.00153 0.65201
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 -0.00001 -0.00008 0.00005 0.00082 0.00350
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 0.00003 0.00004 -0.00074 -0.00085 0.09195
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 0.00001 0.00003 -0.00036 -0.00113 -0.00028
18 10D 0 0.00000 0.00003 0.00065 0.00028 0.00034
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 -0.00001 0.00001 -0.00042 -0.00066 -0.00072
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 -0.00001 -0.00001 -0.00013 0.00013 -0.00001
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 Si 1S 0.70857 -0.70857 -0.18896 0.18901 -0.00065
36 2S -0.00517 0.00514 0.71090 -0.71070 0.00298
37 3S 0.00038 -0.00048 -0.00704 0.00809 -0.00036
38 4S -0.00075 0.00079 0.03394 -0.03445 -0.00097
39 5S -0.00010 0.00017 0.00168 -0.00361 0.00005
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00004 -0.00005 0.00157 -0.00153 -0.65201
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00001 -0.00008 -0.00005 0.00082 -0.00350
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ -0.00003 0.00004 0.00074 -0.00085 -0.09195
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ -0.00001 0.00003 0.00036 -0.00113 0.00028
52 10D 0 0.00000 -0.00003 0.00065 -0.00028 0.00034
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.00001 -0.00001 -0.00042 0.00066 -0.00072
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00001 -0.00001 0.00013 0.00013 0.00001
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (SGU)--O (PIG)--O (PIG)--O
Eigenvalues -- -4.25543 -4.25532 -4.25532 -4.25046 -4.24948
1 1 Si 1S 0.00000 0.00000 -0.00051 0.00000 0.00000
2 2S 0.00000 0.00000 0.00272 0.00000 0.00000
3 3S 0.00000 0.00000 0.00097 0.00000 0.00000
4 4S 0.00000 0.00000 -0.00134 0.00000 0.00000
5 5S 0.00000 0.00000 0.00168 0.00000 0.00000
6 6PX 0.65064 0.00000 0.00000 0.65065 0.00000
7 6PY 0.00000 0.65064 0.00000 0.00000 0.65065
8 6PZ 0.00000 0.00000 0.65243 0.00000 0.00000
9 7PX 0.00257 0.00000 0.00000 0.00227 0.00000
10 7PY 0.00000 0.00257 0.00000 0.00000 0.00227
11 7PZ 0.00000 0.00000 0.00180 0.00000 0.00000
12 8PX 0.09456 0.00000 0.00000 0.09466 0.00000
13 8PY 0.00000 0.09456 0.00000 0.00000 0.09466
14 8PZ 0.00000 0.00000 0.09207 0.00000 0.00000
15 9PX 0.00012 0.00000 0.00000 -0.00014 0.00000
16 9PY 0.00000 0.00012 0.00000 0.00000 -0.00014
17 9PZ 0.00000 0.00000 -0.00112 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00084 0.00000 0.00000
19 10D+1 0.00013 0.00000 0.00000 0.00067 0.00000
20 10D-1 0.00000 0.00013 0.00000 0.00000 0.00067
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 -0.00006 0.00000 0.00000
24 11D+1 -0.00030 0.00000 0.00000 -0.00021 0.00000
25 11D-1 0.00000 -0.00030 0.00000 0.00000 -0.00021
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 -0.00034 0.00000 0.00000
29 12F+1 0.00001 0.00000 0.00000 -0.00036 0.00000
30 12F-1 0.00000 0.00001 0.00000 0.00000 -0.00036
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 Si 1S 0.00000 0.00000 0.00051 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00272 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00097 0.00000 0.00000
38 4S 0.00000 0.00000 0.00134 0.00000 0.00000
39 5S 0.00000 0.00000 -0.00168 0.00000 0.00000
40 6PX 0.65064 0.00000 0.00000 -0.65065 0.00000
41 6PY 0.00000 0.65064 0.00000 0.00000 -0.65065
42 6PZ 0.00000 0.00000 0.65243 0.00000 0.00000
43 7PX 0.00257 0.00000 0.00000 -0.00227 0.00000
44 7PY 0.00000 0.00257 0.00000 0.00000 -0.00227
45 7PZ 0.00000 0.00000 0.00180 0.00000 0.00000
46 8PX 0.09456 0.00000 0.00000 -0.09466 0.00000
47 8PY 0.00000 0.09456 0.00000 0.00000 -0.09466
48 8PZ 0.00000 0.00000 0.09207 0.00000 0.00000
49 9PX 0.00012 0.00000 0.00000 0.00014 0.00000
50 9PY 0.00000 0.00012 0.00000 0.00000 0.00014
51 9PZ 0.00000 0.00000 -0.00112 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.00084 0.00000 0.00000
53 10D+1 -0.00013 0.00000 0.00000 0.00067 0.00000
54 10D-1 0.00000 -0.00013 0.00000 0.00000 0.00067
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00006 0.00000 0.00000
58 11D+1 0.00030 0.00000 0.00000 -0.00021 0.00000
59 11D-1 0.00000 0.00030 0.00000 0.00000 -0.00021
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.00034 0.00000 0.00000
63 12F+1 0.00001 0.00000 0.00000 0.00036 0.00000
64 12F-1 0.00000 0.00001 0.00000 0.00000 0.00036
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -0.72285 -0.49355 -0.30977 -0.30977 -0.30643
1 1 Si 1S 0.04557 0.04671 0.01193 0.00000 0.00000
2 2S -0.17997 -0.18501 -0.05360 0.00000 0.00000
3 3S 0.38128 0.41101 0.09917 0.00000 0.00000
4 4S 0.05136 0.06626 0.02398 0.00000 0.00000
5 5S 0.18017 0.29782 0.24443 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.12348 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.12348
8 6PZ 0.05085 -0.04822 -0.14752 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.31959 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.31959
11 7PZ -0.10743 0.12499 0.37493 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.03309 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.03309
14 8PZ -0.01090 0.01513 0.04706 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.30858 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.30858
17 9PZ -0.02830 0.08262 0.27739 0.00000 0.00000
18 10D 0 0.02295 -0.00859 -0.03515 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.07629 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.07629
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 0.02460 -0.01109 -0.02971 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.03345 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.03345
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 -0.00634 0.00070 -0.00016 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00884 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00884
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 Si 1S 0.04557 -0.04671 0.01193 0.00000 0.00000
36 2S -0.17997 0.18501 -0.05360 0.00000 0.00000
37 3S 0.38128 -0.41101 0.09917 0.00000 0.00000
38 4S 0.05136 -0.06626 0.02398 0.00000 0.00000
39 5S 0.18017 -0.29782 0.24443 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.12348 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.12348
42 6PZ -0.05085 -0.04822 0.14752 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.31959 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.31959
45 7PZ 0.10743 0.12499 -0.37493 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.03309 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.03309
48 8PZ 0.01090 0.01513 -0.04706 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.30858 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.30858
51 9PZ 0.02830 0.08262 -0.27739 0.00000 0.00000
52 10D 0 0.02295 0.00859 -0.03515 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.07629 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.07629
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.02460 0.01109 -0.02971 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.03345 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.03345
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00634 0.00070 0.00016 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00884 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00884
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- 0.01814 0.01814 0.14104 0.22426 0.27377
1 1 Si 1S 0.00000 0.00000 0.02168 0.03242 0.00000
2 2S 0.00000 0.00000 -0.11031 0.07513 0.00000
3 3S 0.00000 0.00000 0.13808 0.78873 0.00000
4 4S 0.00000 0.00000 -0.04981 0.04046 0.00000
5 5S 0.00000 0.00000 2.79220 -0.75423 0.00000
6 6PX 0.00000 -0.12198 0.00000 0.00000 0.02989
7 6PY -0.12198 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.05886 0.01575 0.00000
9 7PX 0.00000 0.26849 0.00000 0.00000 -0.33389
10 7PY 0.26849 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.23269 -0.19249 0.00000
12 8PX 0.00000 0.04134 0.00000 0.00000 0.01119
13 8PY 0.04134 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.00932 0.00360 0.00000
15 9PX 0.00000 0.68334 0.00000 0.00000 0.51245
16 9PY 0.68334 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -2.40941 0.38286 0.00000
18 10D 0 0.00000 0.00000 0.32296 0.27470 0.00000
19 10D+1 0.00000 0.00471 0.00000 0.00000 0.46649
20 10D-1 0.00471 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 -0.07373 0.05896 0.00000
24 11D+1 0.00000 0.02583 0.00000 0.00000 0.06903
25 11D-1 0.02583 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 -0.03810 0.00220 0.00000
29 12F+1 0.00000 -0.00406 0.00000 0.00000 -0.00638
30 12F-1 -0.00406 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 Si 1S 0.00000 0.00000 -0.02168 0.03242 0.00000
36 2S 0.00000 0.00000 0.11031 0.07513 0.00000
37 3S 0.00000 0.00000 -0.13808 0.78873 0.00000
38 4S 0.00000 0.00000 0.04981 0.04046 0.00000
39 5S 0.00000 0.00000 -2.79220 -0.75423 0.00000
40 6PX 0.00000 0.12198 0.00000 0.00000 0.02989
41 6PY 0.12198 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.05886 -0.01575 0.00000
43 7PX 0.00000 -0.26849 0.00000 0.00000 -0.33389
44 7PY -0.26849 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 -0.23269 0.19249 0.00000
46 8PX 0.00000 -0.04134 0.00000 0.00000 0.01119
47 8PY -0.04134 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 -0.00932 -0.00360 0.00000
49 9PX 0.00000 -0.68334 0.00000 0.00000 0.51245
50 9PY -0.68334 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 -2.40941 -0.38286 0.00000
52 10D 0 0.00000 0.00000 -0.32296 0.27470 0.00000
53 10D+1 0.00000 0.00471 0.00000 0.00000 -0.46649
54 10D-1 0.00471 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.07373 0.05896 0.00000
58 11D+1 0.00000 0.02583 0.00000 0.00000 -0.06903
59 11D-1 0.02583 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.03810 -0.00220 0.00000
63 12F+1 0.00000 0.00406 0.00000 0.00000 -0.00638
64 12F-1 0.00406 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (DLTG)-- (DLTG)-- (SGG)--V (SGU)--V
Eigenvalues -- 0.27377 0.27995 0.27995 0.32397 0.34143
1 1 Si 1S 0.00000 0.00000 0.00000 -0.03279 0.01218
2 2S 0.00000 0.00000 0.00000 -0.02900 0.04890
3 3S 0.00000 0.00000 0.00000 -0.68816 0.33003
4 4S 0.00000 0.00000 0.00000 -0.02739 -0.10559
5 5S 0.00000 0.00000 0.00000 0.85199 2.30598
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.02989 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.06934 -0.12695
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.33389 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.65076 0.30557
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.01119 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00206 0.06183
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.51245 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.80251 -2.20008
18 10D 0 0.00000 0.00000 0.00000 -0.01915 0.95410
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.46649 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.61393 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.61393 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.08238 0.01540
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.06903 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.03649 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.03649 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.03412 -0.08708
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 -0.00638 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 -0.01929 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 -0.01929 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 Si 1S 0.00000 0.00000 0.00000 -0.03279 -0.01218
36 2S 0.00000 0.00000 0.00000 -0.02900 -0.04890
37 3S 0.00000 0.00000 0.00000 -0.68816 -0.33003
38 4S 0.00000 0.00000 0.00000 -0.02739 0.10559
39 5S 0.00000 0.00000 0.00000 0.85199 -2.30598
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.02989 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 -0.06934 -0.12695
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY -0.33389 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.65076 0.30557
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.01119 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 -0.00206 0.06183
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.51245 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 -0.80251 -2.20008
52 10D 0 0.00000 0.00000 0.00000 -0.01915 -0.95410
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 -0.46649 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.61393 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.61393 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.08238 -0.01540
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 -0.06903 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.03649 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.03649 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 -0.03412 -0.08708
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 -0.00638 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.01929 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.01929 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (DLTU)--
Eigenvalues -- 0.39635 0.39635 0.41036 0.41036 0.41056
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 -0.10738 0.00000 0.00000 0.12486 0.00000
7 6PY 0.00000 -0.10738 0.12486 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.82830 0.00000 0.00000 -0.92138 0.00000
10 7PY 0.00000 0.82830 -0.92138 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.00066 0.00000 0.00000 -0.00802 0.00000
13 8PY 0.00000 -0.00066 -0.00802 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX -0.56610 0.00000 0.00000 1.26758 0.00000
16 9PY 0.00000 -0.56610 1.26758 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 0.30485 0.00000 0.00000 -0.22097 0.00000
20 10D-1 0.00000 0.30485 -0.22097 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.77170
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 0.03343 0.00000 0.00000 0.02384 0.00000
25 11D-1 0.00000 0.03343 0.02384 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.04494
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 0.02231 0.00000 0.00000 0.07051 0.00000
30 12F-1 0.00000 0.02231 0.07051 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.01170
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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX -0.10738 0.00000 0.00000 -0.12486 0.00000
41 6PY 0.00000 -0.10738 -0.12486 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.82830 0.00000 0.00000 0.92138 0.00000
44 7PY 0.00000 0.82830 0.92138 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX -0.00066 0.00000 0.00000 0.00802 0.00000
47 8PY 0.00000 -0.00066 0.00802 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX -0.56610 0.00000 0.00000 -1.26758 0.00000
50 9PY 0.00000 -0.56610 -1.26758 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 -0.30485 0.00000 0.00000 -0.22097 0.00000
54 10D-1 0.00000 -0.30485 -0.22097 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 -0.77170
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 -0.03343 0.00000 0.00000 0.02384 0.00000
59 11D-1 0.00000 -0.03343 0.02384 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.04494
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.02231 0.00000 0.00000 -0.07051 0.00000
64 12F-1 0.00000 0.02231 -0.07051 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.01170
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (SGU)--V (PIG)--V (PIG)--V (SGG)--V
Eigenvalues -- 0.41056 0.46245 0.59038 0.59038 0.63021
1 1 Si 1S 0.00000 -0.05790 0.00000 0.00000 0.03238
2 2S 0.00000 -0.14226 0.00000 0.00000 0.14110
3 3S 0.00000 -1.49448 0.00000 0.00000 0.98236
4 4S 0.00000 -0.34373 0.00000 0.00000 0.12665
5 5S 0.00000 6.43571 0.00000 0.00000 -0.55749
6 6PX 0.00000 0.00000 0.00000 0.02636 0.00000
7 6PY 0.00000 0.00000 0.02636 0.00000 0.00000
8 6PZ 0.00000 -0.07497 0.00000 0.00000 0.02035
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10 7PY 0.00000 0.00000 -0.10851 0.00000 0.00000
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13 8PY 0.00000 0.00000 -0.00551 0.00000 0.00000
14 8PZ 0.00000 0.06830 0.00000 0.00000 0.01866
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.03070 0.00000
25 11D-1 0.00000 0.00000 0.03070 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.04494 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 -0.00304 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.01170 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 2S 0.00000 0.14226 0.00000 0.00000 0.14110
37 3S 0.00000 1.49448 0.00000 0.00000 0.98236
38 4S 0.00000 0.34373 0.00000 0.00000 0.12665
39 5S 0.00000 -6.43571 0.00000 0.00000 -0.55749
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41 6PY 0.00000 0.00000 -0.02636 0.00000 0.00000
42 6PZ 0.00000 -0.07497 0.00000 0.00000 -0.02035
43 7PX 0.00000 0.00000 0.00000 0.10851 0.00000
44 7PY 0.00000 0.00000 0.10851 0.00000 0.00000
45 7PZ 0.00000 -0.03150 0.00000 0.00000 0.76997
46 8PX 0.00000 0.00000 0.00000 0.00551 0.00000
47 8PY 0.00000 0.00000 0.00551 0.00000 0.00000
48 8PZ 0.00000 0.06830 0.00000 0.00000 -0.01866
49 9PX 0.00000 0.00000 0.00000 0.81754 0.00000
50 9PY 0.00000 0.00000 0.81754 0.00000 0.00000
51 9PZ 0.00000 -3.48926 0.00000 0.00000 -0.86896
52 10D 0 0.00000 -0.75943 0.00000 0.00000 -0.83182
53 10D+1 0.00000 0.00000 0.00000 1.27871 0.00000
54 10D-1 0.00000 0.00000 1.27871 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 -0.77170 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 -0.01883 0.00000 0.00000 -0.06743
58 11D+1 0.00000 0.00000 0.00000 0.03070 0.00000
59 11D-1 0.00000 0.00000 0.03070 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 -0.04494 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.14689 0.00000 0.00000 0.02767
63 12F+1 0.00000 0.00000 0.00000 0.00304 0.00000
64 12F-1 0.00000 0.00000 0.00304 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.01170 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)--
Eigenvalues -- 0.85208 1.05404 1.05404 1.06351 1.08193
1 1 Si 1S -0.00484 0.00000 0.00000 0.00136 0.00000
2 2S -0.14002 0.00000 0.00000 -0.01502 0.00000
3 3S -0.44925 0.00000 0.00000 0.02810 0.00000
4 4S -0.24897 0.00000 0.00000 0.12914 0.00000
5 5S 6.50114 0.00000 0.00000 -0.01116 0.00000
6 6PX 0.00000 -0.02160 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.02160 0.00000 0.00000
8 6PZ 0.12486 0.00000 0.00000 -0.00266 0.00000
9 7PX 0.00000 0.08271 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.08271 0.00000 0.00000
11 7PZ -1.34233 0.00000 0.00000 0.05207 0.00000
12 8PX 0.00000 0.01157 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.01157 0.00000 0.00000
14 8PZ -0.02672 0.00000 0.00000 -0.03964 0.00000
15 9PX 0.00000 -0.09070 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.09070 0.00000 0.00000
17 9PZ -3.60097 0.00000 0.00000 0.03249 0.00000
18 10D 0 1.91082 0.00000 0.00000 -0.61182 0.00000
19 10D+1 0.00000 -0.44995 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.44995 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.18416
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.01701 0.00000 0.00000 0.69747 0.00000
24 11D+1 0.00000 0.60336 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.60336 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.13413
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.01590 0.00000 0.00000 -0.29747 0.00000
29 12F+1 0.00000 -0.41279 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 -0.41279 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.63684
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 Si 1S 0.00484 0.00000 0.00000 0.00136 0.00000
36 2S 0.14002 0.00000 0.00000 -0.01502 0.00000
37 3S 0.44925 0.00000 0.00000 0.02810 0.00000
38 4S 0.24897 0.00000 0.00000 0.12914 0.00000
39 5S -6.50114 0.00000 0.00000 -0.01116 0.00000
40 6PX 0.00000 -0.02160 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 -0.02160 0.00000 0.00000
42 6PZ 0.12486 0.00000 0.00000 0.00266 0.00000
43 7PX 0.00000 0.08271 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.08271 0.00000 0.00000
45 7PZ -1.34233 0.00000 0.00000 -0.05207 0.00000
46 8PX 0.00000 0.01157 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.01157 0.00000 0.00000
48 8PZ -0.02672 0.00000 0.00000 0.03964 0.00000
49 9PX 0.00000 -0.09070 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 -0.09070 0.00000 0.00000
51 9PZ -3.60097 0.00000 0.00000 -0.03249 0.00000
52 10D 0 -1.91082 0.00000 0.00000 -0.61182 0.00000
53 10D+1 0.00000 0.44995 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.44995 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.18416
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.01701 0.00000 0.00000 0.69747 0.00000
58 11D+1 0.00000 -0.60336 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 -0.60336 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.13413
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.01590 0.00000 0.00000 0.29747 0.00000
63 12F+1 0.00000 -0.41279 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 -0.41279 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 -0.63684
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(DLTG)-- (PHIU)-- (PHIU)-- (DLTG)-- (DLTG)--
Eigenvalues -- 1.08193 1.14195 1.14195 1.16752 1.16752
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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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 -0.47998 0.00000
22 10D-2 0.18416 0.00000 0.00000 0.00000 -0.47998
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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 0.86541 0.00000
27 11D-2 -0.13413 0.00000 0.00000 0.00000 0.86541
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 0.08430 0.00000
32 12F-2 0.63684 0.00000 0.00000 0.00000 0.08430
33 12F+3 0.00000 0.00000 0.69159 0.00000 0.00000
34 12F-3 0.00000 0.69159 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 -0.47998 0.00000
56 10D-2 0.18416 0.00000 0.00000 0.00000 -0.47998
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.86541 0.00000
61 11D-2 -0.13413 0.00000 0.00000 0.00000 0.86541
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 -0.08430 0.00000
66 12F-2 -0.63684 0.00000 0.00000 0.00000 -0.08430
67 12F+3 0.00000 0.00000 0.69159 0.00000 0.00000
68 12F-3 0.00000 0.69159 0.00000 0.00000 0.00000
46 47 48 49 50
(DLTU)-- (DLTU)-- (PHIG)-- (PHIG)-- (PIG)--V
Eigenvalues -- 1.20098 1.20098 1.23344 1.23344 1.29513
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00633
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 -0.07350
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 0.01954
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 -0.57813
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.15115
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22 10D-2 0.00000 -0.62825 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 -0.94047
26 11D+2 0.88391 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.88391 0.00000 0.00000 0.00000
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29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 -0.10311 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 -0.10311 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.72372 0.00000
34 12F-3 0.00000 0.00000 0.72372 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00633
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.07350
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.01954
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.57813
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 1.15115
55 10D+2 0.62825 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.62825 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.94047
60 11D+2 -0.88391 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 -0.88391 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.12212
65 12F+2 -0.10311 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 -0.10311 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 -0.72372 0.00000
68 12F-3 0.00000 0.00000 -0.72372 0.00000 0.00000
51 52 53 54 55
(PIG)--V (SGU)--V (PIU)--V (PIU)--V (DLTU)--
Eigenvalues -- 1.29513 1.35444 1.38623 1.38623 1.44580
1 1 Si 1S 0.00000 0.00155 0.00000 0.00000 0.00000
2 2S 0.00000 0.11755 0.00000 0.00000 0.00000
3 3S 0.00000 0.25001 0.00000 0.00000 0.00000
4 4S 0.00000 -0.33822 0.00000 0.00000 0.00000
5 5S 0.00000 3.87457 0.00000 0.00000 0.00000
6 6PX -0.00633 0.00000 0.01508 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.01508 0.00000
8 6PZ 0.00000 0.01586 0.00000 0.00000 0.00000
9 7PX -0.07350 0.00000 -0.17255 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.17255 0.00000
11 7PZ 0.00000 -0.92767 0.00000 0.00000 0.00000
12 8PX 0.01954 0.00000 -0.00743 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.00743 0.00000
14 8PZ 0.00000 0.01476 0.00000 0.00000 0.00000
15 9PX -0.57813 0.00000 0.02999 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.02999 0.00000
17 9PZ 0.00000 -2.34841 0.00000 0.00000 0.00000
18 10D 0 0.00000 1.61511 0.00000 0.00000 0.00000
19 10D+1 1.15115 0.00000 -0.38485 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.38485 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.32198
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.67679 0.00000 0.00000 0.00000
24 11D+1 -0.94047 0.00000 0.68357 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.68357 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.17376
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.61999 0.00000 0.00000 0.00000
29 12F+1 -0.12212 0.00000 0.49492 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.49492 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.82546
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 Si 1S 0.00000 -0.00155 0.00000 0.00000 0.00000
36 2S 0.00000 -0.11755 0.00000 0.00000 0.00000
37 3S 0.00000 -0.25001 0.00000 0.00000 0.00000
38 4S 0.00000 0.33822 0.00000 0.00000 0.00000
39 5S 0.00000 -3.87457 0.00000 0.00000 0.00000
40 6PX 0.00633 0.00000 0.01508 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.01508 0.00000
42 6PZ 0.00000 0.01586 0.00000 0.00000 0.00000
43 7PX 0.07350 0.00000 -0.17255 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 -0.17255 0.00000
45 7PZ 0.00000 -0.92767 0.00000 0.00000 0.00000
46 8PX -0.01954 0.00000 -0.00743 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 -0.00743 0.00000
48 8PZ 0.00000 0.01476 0.00000 0.00000 0.00000
49 9PX 0.57813 0.00000 0.02999 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.02999 0.00000
51 9PZ 0.00000 -2.34841 0.00000 0.00000 0.00000
52 10D 0 0.00000 -1.61511 0.00000 0.00000 0.00000
53 10D+1 1.15115 0.00000 0.38485 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.38485 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.32198
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.67679 0.00000 0.00000 0.00000
58 11D+1 -0.94047 0.00000 -0.68357 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 -0.68357 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.17376
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.61999 0.00000 0.00000 0.00000
63 12F+1 0.12212 0.00000 0.49492 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.49492 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.82546
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 1.44580 1.60579 1.67227 1.69232 1.69232
1 1 Si 1S 0.00000 0.02185 -0.02868 0.00000 0.00000
2 2S 0.00000 -0.24690 -0.08120 0.00000 0.00000
3 3S 0.00000 0.00517 -0.88022 0.00000 0.00000
4 4S 0.00000 0.36654 -0.34863 0.00000 0.00000
5 5S 0.00000 0.83665 0.50840 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.14037 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.14037
8 6PZ 0.00000 0.11858 0.15240 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.15536 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.15536
11 7PZ 0.00000 -0.68939 0.85879 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.20045 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.20045
14 8PZ 0.00000 -0.12344 -0.22979 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.72269 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.72269
17 9PZ 0.00000 -0.38101 -0.89125 0.00000 0.00000
18 10D 0 0.00000 0.19924 1.13190 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -1.02471 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.02471
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 -0.32198 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.69024 -0.72866 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.01887 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.01887
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.17376 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.78368 -0.76474 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 1.08655 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 1.08655
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.82546 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 Si 1S 0.00000 -0.02185 -0.02868 0.00000 0.00000
36 2S 0.00000 0.24690 -0.08120 0.00000 0.00000
37 3S 0.00000 -0.00517 -0.88022 0.00000 0.00000
38 4S 0.00000 -0.36654 -0.34863 0.00000 0.00000
39 5S 0.00000 -0.83665 0.50840 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.14037 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.14037
42 6PZ 0.00000 0.11858 -0.15240 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.15536 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.15536
45 7PZ 0.00000 -0.68939 -0.85879 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.20045 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.20045
48 8PZ 0.00000 -0.12344 0.22979 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.72269 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.72269
51 9PZ 0.00000 -0.38101 0.89125 0.00000 0.00000
52 10D 0 0.00000 -0.19924 1.13190 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -1.02471 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 -1.02471
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.32198 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 -0.69024 -0.72866 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.01887 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.01887
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 -0.17376 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.78368 0.76474 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -1.08655 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 -1.08655
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.82546 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
(SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V
Eigenvalues -- 2.28351 2.43414 2.43414 2.54992 2.61280
1 1 Si 1S -0.00766 0.00000 0.00000 -0.00181 -0.00848
2 2S 1.66664 0.00000 0.00000 -1.53125 0.04536
3 3S 2.90861 0.00000 0.00000 -2.85741 -0.12445
4 4S -2.44993 0.00000 0.00000 2.14071 -0.15113
5 5S -1.15236 0.00000 0.00000 4.61792 0.14258
6 6PX 0.00000 -0.59309 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.59309 0.00000 0.00000
8 6PZ 0.00887 0.00000 0.00000 -0.31927 -0.57567
9 7PX 0.00000 -0.88635 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.88635 0.00000 0.00000
11 7PZ -0.16222 0.00000 0.00000 -0.68703 -0.67784
12 8PX 0.00000 1.16793 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 1.16793 0.00000 0.00000
14 8PZ -0.03893 0.00000 0.00000 0.63743 1.15678
15 9PX 0.00000 0.29926 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.29926 0.00000 0.00000
17 9PZ 0.30521 0.00000 0.00000 -1.98495 0.18516
18 10D 0 -0.43381 0.00000 0.00000 0.77133 0.18799
19 10D+1 0.00000 -0.03707 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.03707 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 0.17180 0.00000 0.00000 -0.21107 -0.18532
24 11D+1 0.00000 0.00742 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00742 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 0.14111 0.00000 0.00000 -0.00498 -0.19220
29 12F+1 0.00000 0.05403 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.05403 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 Si 1S -0.00766 0.00000 0.00000 0.00181 -0.00848
36 2S 1.66664 0.00000 0.00000 1.53125 0.04536
37 3S 2.90861 0.00000 0.00000 2.85741 -0.12445
38 4S -2.44993 0.00000 0.00000 -2.14071 -0.15113
39 5S -1.15236 0.00000 0.00000 -4.61792 0.14258
40 6PX 0.00000 -0.59309 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 -0.59309 0.00000 0.00000
42 6PZ -0.00887 0.00000 0.00000 -0.31927 0.57567
43 7PX 0.00000 -0.88635 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 -0.88635 0.00000 0.00000
45 7PZ 0.16222 0.00000 0.00000 -0.68703 0.67784
46 8PX 0.00000 1.16793 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 1.16793 0.00000 0.00000
48 8PZ 0.03893 0.00000 0.00000 0.63743 -1.15678
49 9PX 0.00000 0.29926 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.29926 0.00000 0.00000
51 9PZ -0.30521 0.00000 0.00000 -1.98495 -0.18516
52 10D 0 -0.43381 0.00000 0.00000 -0.77133 0.18799
53 10D+1 0.00000 0.03707 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.03707 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.17180 0.00000 0.00000 0.21107 -0.18532
58 11D+1 0.00000 -0.00742 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 -0.00742 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.14111 0.00000 0.00000 -0.00498 0.19220
63 12F+1 0.00000 0.05403 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.05403 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
(PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 2.61304 2.61304 3.69189
1 1 Si 1S 0.00000 0.00000 -0.02013
2 2S 0.00000 0.00000 -1.12909
3 3S 0.00000 0.00000 -2.45001
4 4S 0.00000 0.00000 1.94413
5 5S 0.00000 0.00000 -2.37367
6 6PX 0.00000 -0.58450 0.00000
7 6PY -0.58450 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.59012
9 7PX 0.00000 -1.07314 0.00000
10 7PY -1.07314 0.00000 0.00000
11 7PZ 0.00000 0.00000 2.72082
12 8PX 0.00000 1.19515 0.00000
13 8PY 1.19515 0.00000 0.00000
14 8PZ 0.00000 0.00000 -1.37707
15 9PX 0.00000 0.17140 0.00000
16 9PY 0.17140 0.00000 0.00000
17 9PZ 0.00000 0.00000 1.48805
18 10D 0 0.00000 0.00000 -1.42368
19 10D+1 0.00000 0.43181 0.00000
20 10D-1 0.43181 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.39968
24 11D+1 0.00000 0.01251 0.00000
25 11D-1 0.01251 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.68572
29 12F+1 0.00000 -0.39325 0.00000
30 12F-1 -0.39325 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.02013
36 2S 0.00000 0.00000 1.12909
37 3S 0.00000 0.00000 2.45001
38 4S 0.00000 0.00000 -1.94413
39 5S 0.00000 0.00000 2.37367
40 6PX 0.00000 0.58450 0.00000
41 6PY 0.58450 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.59012
43 7PX 0.00000 1.07314 0.00000
44 7PY 1.07314 0.00000 0.00000
45 7PZ 0.00000 0.00000 2.72082
46 8PX 0.00000 -1.19515 0.00000
47 8PY -1.19515 0.00000 0.00000
48 8PZ 0.00000 0.00000 -1.37707
49 9PX 0.00000 -0.17140 0.00000
50 9PY -0.17140 0.00000 0.00000
51 9PZ 0.00000 0.00000 1.48805
52 10D 0 0.00000 0.00000 1.42368
53 10D+1 0.00000 0.43181 0.00000
54 10D-1 0.43181 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.39968
58 11D+1 0.00000 0.01251 0.00000
59 11D-1 0.01251 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.68572
63 12F+1 0.00000 0.39325 0.00000
64 12F-1 0.39325 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07999
2 2S -0.29346 1.08003
3 3S 0.04122 -0.16073 0.32425
4 4S -0.00829 0.02582 0.04867 0.00995
5 5S 0.02384 -0.09686 0.21530 0.03503 0.18092
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 -0.00193 0.00919 -0.01464 -0.00574 -0.04013
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 0.00518 -0.02325 0.04759 0.01178 0.10952
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 0.00102 -0.00396 0.00680 0.00130 0.01420
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 0.00619 -0.02612 0.05069 0.01062 0.08731
18 10D 0 0.00007 0.00001 0.00173 -0.00020 -0.00701
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 0.00045 -0.00156 0.00188 -0.00022 -0.00614
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 -0.00027 0.00102 -0.00214 -0.00028 -0.00097
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 Si 1S 0.00002 -0.00023 -0.00091 -0.00034 -0.00237
36 2S -0.00023 0.00133 0.00284 0.00138 0.00819
37 3S -0.00091 0.00284 -0.01373 -0.00523 -0.02946
38 4S -0.00034 0.00138 -0.00523 -0.00121 -0.00468
39 5S -0.00237 0.00819 -0.02946 -0.00468 0.00350
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00272 0.01003 -0.02371 -0.00251 0.01359
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00607 -0.02182 0.05515 0.00484 -0.03506
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00069 -0.00234 0.00583 0.00040 -0.00489
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00200 -0.00606 0.01725 0.00025 -0.03810
52 10D 0 0.00094 -0.00358 0.00879 0.00092 -0.00190
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00123 -0.00472 0.01099 0.00130 0.00047
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00027 -0.00109 0.00272 0.00039 0.00139
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.86192
7 6PY 0.00000 0.86192
8 6PZ 0.00000 0.00000 0.87745
9 7PX -0.03631 0.00000 0.00000 0.10215
10 7PY 0.00000 -0.03631 0.00000 0.00000 0.10215
11 7PZ 0.00000 0.00000 -0.06335 0.00000 0.00000
12 8PX 0.11903 0.00000 0.00000 0.01103 0.00000
13 8PY 0.00000 0.11903 0.00000 0.00000 0.01103
14 8PZ 0.00000 0.00000 0.11180 0.00000 0.00000
15 9PX -0.03812 0.00000 0.00000 0.09862 0.00000
16 9PY 0.00000 -0.03812 0.00000 0.00000 0.09862
17 9PZ 0.00000 0.00000 -0.04725 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00753 0.00000 0.00000
19 10D+1 0.00994 0.00000 0.00000 -0.02438 0.00000
20 10D-1 0.00000 0.00994 0.00000 0.00000 -0.02438
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 0.00566 0.00000 0.00000
24 11D+1 0.00380 0.00000 0.00000 -0.01069 0.00000
25 11D-1 0.00000 0.00380 0.00000 0.00000 -0.01069
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 -0.00056 0.00000 0.00000
29 12F+1 -0.00132 0.00000 0.00000 0.00282 0.00000
30 12F-1 0.00000 -0.00132 0.00000 0.00000 0.00282
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 Si 1S 0.00000 0.00000 0.00272 0.00000 0.00000
36 2S 0.00000 0.00000 -0.01003 0.00000 0.00000
37 3S 0.00000 0.00000 0.02371 0.00000 0.00000
38 4S 0.00000 0.00000 0.00251 0.00000 0.00000
39 5S 0.00000 0.00000 -0.01359 0.00000 0.00000
40 6PX 0.01523 0.00000 0.00000 -0.03927 0.00000
41 6PY 0.00000 0.01523 0.00000 0.00000 -0.03927
42 6PZ 0.00000 0.00000 -0.02148 0.00000 0.00000
43 7PX -0.03927 0.00000 0.00000 0.10214 0.00000
44 7PY 0.00000 -0.03927 0.00000 0.00000 0.10214
45 7PZ 0.00000 0.00000 0.05363 0.00000 0.00000
46 8PX -0.00415 0.00000 0.00000 0.01060 0.00000
47 8PY 0.00000 -0.00415 0.00000 0.00000 0.01060
48 8PZ 0.00000 0.00000 0.00689 0.00000 0.00000
49 9PX -0.03793 0.00000 0.00000 0.09862 0.00000
50 9PY 0.00000 -0.03793 0.00000 0.00000 0.09862
51 9PZ 0.00000 0.00000 0.03783 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00561 0.00000 0.00000
53 10D+1 -0.00907 0.00000 0.00000 0.02438 0.00000
54 10D-1 0.00000 -0.00907 0.00000 0.00000 0.02438
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00467 0.00000 0.00000
58 11D+1 -0.00407 0.00000 0.00000 0.01069 0.00000
59 11D-1 0.00000 -0.00407 0.00000 0.00000 0.01069
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00005 0.00000 0.00000
63 12F+1 -0.00085 0.00000 0.00000 0.00282 0.00000
64 12F-1 0.00000 -0.00085 0.00000 0.00000 0.00282
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.16775
12 8PX 0.00000 0.01900
13 8PY 0.00000 0.00000 0.01900
14 8PZ 0.02119 0.00000 0.00000 0.01950
15 9PX 0.00000 0.01021 0.00000 0.00000 0.09522
16 9PY 0.00000 0.00000 0.01021 0.00000 0.00000
17 9PZ 0.11737 0.00000 0.00000 0.01449 0.00000
18 10D 0 -0.01672 0.00000 0.00000 -0.00193 0.00000
19 10D+1 0.00000 -0.00245 0.00000 0.00000 -0.02354
20 10D-1 0.00000 0.00000 -0.00245 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 -0.01517 0.00000 0.00000 -0.00191 0.00000
24 11D+1 0.00000 -0.00116 0.00000 0.00000 -0.01032
25 11D-1 0.00000 0.00000 -0.00116 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 0.00071 0.00000 0.00000 0.00004 0.00000
29 12F+1 0.00000 0.00026 0.00000 0.00000 0.00273
30 12F-1 0.00000 0.00000 0.00026 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 Si 1S -0.00607 0.00000 0.00000 -0.00069 0.00000
36 2S 0.02182 0.00000 0.00000 0.00234 0.00000
37 3S -0.05515 0.00000 0.00000 -0.00583 0.00000
38 4S -0.00484 0.00000 0.00000 -0.00040 0.00000
39 5S 0.03506 0.00000 0.00000 0.00489 0.00000
40 6PX 0.00000 -0.00415 0.00000 0.00000 -0.03793
41 6PY 0.00000 0.00000 -0.00415 0.00000 0.00000
42 6PZ 0.05363 0.00000 0.00000 0.00689 0.00000
43 7PX 0.00000 0.01060 0.00000 0.00000 0.09862
44 7PY 0.00000 0.00000 0.01060 0.00000 0.00000
45 7PZ -0.13650 0.00000 0.00000 -0.01708 0.00000
46 8PX 0.00000 0.00108 0.00000 0.00000 0.01024
47 8PY 0.00000 0.00000 0.00108 0.00000 0.00000
48 8PZ -0.01708 0.00000 0.00000 -0.00208 0.00000
49 9PX 0.00000 0.01024 0.00000 0.00000 0.09522
50 9PY 0.00000 0.00000 0.01024 0.00000 0.00000
51 9PZ -0.09672 0.00000 0.00000 -0.01219 0.00000
52 10D 0 -0.01457 0.00000 0.00000 -0.00182 0.00000
53 10D+1 0.00000 0.00258 0.00000 0.00000 0.02354
54 10D-1 0.00000 0.00000 0.00258 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.01240 0.00000 0.00000 -0.00156 0.00000
58 11D+1 0.00000 0.00112 0.00000 0.00000 0.01032
59 11D-1 0.00000 0.00000 0.00112 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00053 0.00000 0.00000 -0.00008 0.00000
63 12F+1 0.00000 0.00033 0.00000 0.00000 0.00273
64 12F-1 0.00000 0.00000 0.00033 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.09522
17 9PZ 0.00000 0.08458
18 10D 0 0.00000 -0.01111 0.00184
19 10D+1 0.00000 0.00000 0.00000 0.00582
20 10D-1 -0.02354 0.00000 0.00000 0.00000 0.00582
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 -0.00985 0.00170 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00255 0.00000
25 11D-1 -0.01032 0.00000 0.00000 0.00000 0.00255
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 0.00019 -0.00015 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00067 0.00000
30 12F-1 0.00273 0.00000 0.00000 0.00000 -0.00067
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 Si 1S 0.00000 -0.00200 0.00094 0.00000 0.00000
36 2S 0.00000 0.00606 -0.00358 0.00000 0.00000
37 3S 0.00000 -0.01725 0.00879 0.00000 0.00000
38 4S 0.00000 -0.00025 0.00092 0.00000 0.00000
39 5S 0.00000 0.03810 -0.00190 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00907 0.00000
41 6PY -0.03793 0.00000 0.00000 0.00000 0.00907
42 6PZ 0.00000 0.03783 -0.00561 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.02438 0.00000
44 7PY 0.09862 0.00000 0.00000 0.00000 -0.02438
45 7PZ 0.00000 -0.09672 0.01457 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00258 0.00000
47 8PY 0.01024 0.00000 0.00000 0.00000 -0.00258
48 8PZ 0.00000 -0.01219 0.00182 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.02354 0.00000
50 9PY 0.09522 0.00000 0.00000 0.00000 -0.02354
51 9PZ 0.00000 -0.07092 0.00969 0.00000 0.00000
52 10D 0 0.00000 -0.00969 0.00169 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.00582 0.00000
54 10D-1 0.02354 0.00000 0.00000 0.00000 -0.00582
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 -0.00802 0.00151 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.00255 0.00000
59 11D-1 0.01032 0.00000 0.00000 0.00000 -0.00255
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00008 0.00013 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.00067 0.00000
64 12F-1 0.00273 0.00000 0.00000 0.00000 -0.00067
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00161
24 11D+1 0.00000 0.00000 0.00000 0.00112
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00112
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 -0.00016 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00030 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00030
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 Si 1S 0.00000 0.00000 0.00123 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00472 0.00000 0.00000
37 3S 0.00000 0.00000 0.01099 0.00000 0.00000
38 4S 0.00000 0.00000 0.00130 0.00000 0.00000
39 5S 0.00000 0.00000 0.00047 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00407 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00407
42 6PZ 0.00000 0.00000 -0.00467 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.01069 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.01069
45 7PZ 0.00000 0.00000 0.01240 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00112 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.00112
48 8PZ 0.00000 0.00000 0.00156 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.01032 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.01032
51 9PZ 0.00000 0.00000 0.00802 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00151 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.00255 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00255
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00137 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.00112 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00112
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00014 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.00030 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00030
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00004
29 12F+1 0.00000 0.00000 0.00000 0.00008
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00008
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 Si 1S 0.00000 0.00000 -0.00027 0.00000 0.00000
36 2S 0.00000 0.00000 0.00109 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00272 0.00000 0.00000
38 4S 0.00000 0.00000 -0.00039 0.00000 0.00000
39 5S 0.00000 0.00000 -0.00139 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00085 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00085
42 6PZ 0.00000 0.00000 0.00005 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00282 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00282
45 7PZ 0.00000 0.00000 -0.00053 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00033 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00033
48 8PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00273 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00273
51 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.00013 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00067 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00067
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 -0.00014 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00030 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00030
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -0.00004 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00008 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00008
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 1.07999
36 2S 0.00000 0.00000 0.00000 0.00000 -0.29346
37 3S 0.00000 0.00000 0.00000 0.00000 0.04122
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00829
39 5S 0.00000 0.00000 0.00000 0.00000 0.02384
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00193
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00518
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00102
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00619
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00007
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00045
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00027
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 1.08003
37 3S -0.16073 0.32425
38 4S 0.02582 0.04867 0.00995
39 5S -0.09686 0.21530 0.03503 0.18092
40 6PX 0.00000 0.00000 0.00000 0.00000 0.86192
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00919 0.01464 0.00574 0.04013 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.03631
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.02325 -0.04759 -0.01178 -0.10952 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.11903
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00396 -0.00680 -0.00130 -0.01420 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.03812
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.02612 -0.05069 -0.01062 -0.08731 0.00000
52 10D 0 0.00001 0.00173 -0.00020 -0.00701 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00994
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -0.00156 0.00188 -0.00022 -0.00614 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00380
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 -0.00102 0.00214 0.00028 0.00097 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00132
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6PY 0.86192
42 6PZ 0.00000 0.87745
43 7PX 0.00000 0.00000 0.10215
44 7PY -0.03631 0.00000 0.00000 0.10215
45 7PZ 0.00000 -0.06335 0.00000 0.00000 0.16775
46 8PX 0.00000 0.00000 0.01103 0.00000 0.00000
47 8PY 0.11903 0.00000 0.00000 0.01103 0.00000
48 8PZ 0.00000 0.11180 0.00000 0.00000 0.02119
49 9PX 0.00000 0.00000 0.09862 0.00000 0.00000
50 9PY -0.03812 0.00000 0.00000 0.09862 0.00000
51 9PZ 0.00000 -0.04725 0.00000 0.00000 0.11737
52 10D 0 0.00000 -0.00753 0.00000 0.00000 0.01672
53 10D+1 0.00000 0.00000 0.02438 0.00000 0.00000
54 10D-1 -0.00994 0.00000 0.00000 0.02438 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 -0.00566 0.00000 0.00000 0.01517
58 11D+1 0.00000 0.00000 0.01069 0.00000 0.00000
59 11D-1 -0.00380 0.00000 0.00000 0.01069 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00056 0.00000 0.00000 0.00071
63 12F+1 0.00000 0.00000 0.00282 0.00000 0.00000
64 12F-1 -0.00132 0.00000 0.00000 0.00282 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.01900
47 8PY 0.00000 0.01900
48 8PZ 0.00000 0.00000 0.01950
49 9PX 0.01021 0.00000 0.00000 0.09522
50 9PY 0.00000 0.01021 0.00000 0.00000 0.09522
51 9PZ 0.00000 0.00000 0.01449 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00193 0.00000 0.00000
53 10D+1 0.00245 0.00000 0.00000 0.02354 0.00000
54 10D-1 0.00000 0.00245 0.00000 0.00000 0.02354
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00191 0.00000 0.00000
58 11D+1 0.00116 0.00000 0.00000 0.01032 0.00000
59 11D-1 0.00000 0.00116 0.00000 0.00000 0.01032
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00004 0.00000 0.00000
63 12F+1 0.00026 0.00000 0.00000 0.00273 0.00000
64 12F-1 0.00000 0.00026 0.00000 0.00000 0.00273
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.08458
52 10D 0 0.01111 0.00184
53 10D+1 0.00000 0.00000 0.00582
54 10D-1 0.00000 0.00000 0.00000 0.00582
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00985 0.00170 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00255 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00255 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00019 0.00015 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00067 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00067 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00161
58 11D+1 0.00000 0.00000 0.00112
59 11D-1 0.00000 0.00000 0.00000 0.00112
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00016 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00030 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00030 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00004
63 12F+1 0.00000 0.00000 0.00008
64 12F-1 0.00000 0.00000 0.00000 0.00008
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07999
2 2S -0.29346 1.08003
3 3S 0.04122 -0.16073 0.32425
4 4S -0.00829 0.02582 0.04867 0.00995
5 5S 0.02384 -0.09686 0.21530 0.03503 0.18092
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 -0.00193 0.00919 -0.01464 -0.00574 -0.04013
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 0.00518 -0.02325 0.04759 0.01178 0.10952
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 0.00102 -0.00396 0.00680 0.00130 0.01420
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 0.00619 -0.02612 0.05069 0.01062 0.08731
18 10D 0 0.00007 0.00001 0.00173 -0.00020 -0.00701
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 0.00045 -0.00156 0.00188 -0.00022 -0.00614
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 -0.00027 0.00102 -0.00214 -0.00028 -0.00097
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 Si 1S 0.00002 -0.00023 -0.00091 -0.00034 -0.00237
36 2S -0.00023 0.00133 0.00284 0.00138 0.00819
37 3S -0.00091 0.00284 -0.01373 -0.00523 -0.02946
38 4S -0.00034 0.00138 -0.00523 -0.00121 -0.00468
39 5S -0.00237 0.00819 -0.02946 -0.00468 0.00350
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00272 0.01003 -0.02371 -0.00251 0.01359
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00607 -0.02182 0.05515 0.00484 -0.03506
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00069 -0.00234 0.00583 0.00040 -0.00489
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00200 -0.00606 0.01725 0.00025 -0.03810
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64 12F-1 -0.00023 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.01790
47 8PY 0.00000 0.01790
48 8PZ 0.00000 0.00000 0.01950
49 9PX 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.01449 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00193 0.00000 0.00000
53 10D+1 -0.00008 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00000 0.00004 0.00000 0.00000
63 12F+1 -0.00003 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 -0.00003 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.08458
52 10D 0 0.01111 0.00184
53 10D+1 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00985 0.00170 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00019 0.00015 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00161
58 11D+1 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00016 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00004
63 12F+1 0.00000 0.00000 0.00000
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68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15997
2 2S -0.15701 2.16006
3 3S -0.00278 -0.04029 0.64850
4 4S -0.00192 0.03416 0.07220 0.01989
5 5S 0.00159 -0.04582 0.36999 0.04285 0.36184
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
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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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 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00004
36 2S 0.00000 0.00000 0.00009 0.00000 0.00095
37 3S 0.00000 0.00009 -0.00490 -0.00080 -0.01822
38 4S 0.00000 0.00000 -0.00080 -0.00004 -0.00166
39 5S -0.00004 0.00095 -0.01822 -0.00166 0.00337
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 -0.00047 0.00000 0.00041
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00004 -0.00139 0.02854 0.00133 -0.01892
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47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00067 0.00001 -0.00072
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50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00008 -0.00164 0.01816 0.00018 -0.04447
52 10D 0 0.00004 -0.00104 0.00702 0.00065 -0.00098
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55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 11D 0 0.00000 -0.00008 0.00275 0.00018 0.00006
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61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00013 0.00084 0.00013 0.00013
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64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.70859
7 6PY 0.00000 1.70859
8 6PZ 0.00000 0.00000 1.75491
9 7PX -0.00435 0.00000 0.00000 0.10216
10 7PY 0.00000 -0.00435 0.00000 0.00000 0.10216
11 7PZ 0.00000 0.00000 -0.01660 0.00000 0.00000
12 8PX 0.13176 0.00000 0.00000 0.00700 0.00000
13 8PY 0.00000 0.13176 0.00000 0.00000 0.00700
14 8PZ 0.00000 0.00000 0.12167 0.00000 0.00000
15 9PX -0.00193 0.00000 0.00000 0.06652 0.00000
16 9PY 0.00000 -0.00193 0.00000 0.00000 0.06652
17 9PZ 0.00000 0.00000 -0.00478 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
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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
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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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00047 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00041 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00011 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00011
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX -0.00011 0.00000 0.00000 0.01022 0.00000
44 7PY 0.00000 -0.00011 0.00000 0.00000 0.01022
45 7PZ 0.00000 0.00000 -0.00217 0.00000 0.00000
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48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX -0.00047 0.00000 0.00000 0.02203 0.00000
50 9PY 0.00000 -0.00047 0.00000 0.00000 0.02203
51 9PZ 0.00000 0.00000 -0.00170 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.00053 0.00000 0.00000
53 10D+1 -0.00020 0.00000 0.00000 0.00801 0.00000
54 10D-1 0.00000 -0.00020 0.00000 0.00000 0.00801
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 -0.00007 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00093 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00093
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 -0.00001 0.00000 0.00000 0.00056 0.00000
64 12F-1 0.00000 -0.00001 0.00000 0.00000 0.00056
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.33550
12 8PX 0.00000 0.03690
13 8PY 0.00000 0.00000 0.03690
14 8PZ 0.02584 0.00000 0.00000 0.03899
15 9PX 0.00000 0.00235 0.00000 0.00000 0.09522
16 9PY 0.00000 0.00000 0.00235 0.00000 0.00000
17 9PZ 0.15833 0.00000 0.00000 0.00668 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
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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 Si 1S 0.00004 0.00000 0.00000 0.00000 0.00000
36 2S -0.00139 0.00000 0.00000 0.00000 0.00000
37 3S 0.02854 0.00000 0.00000 0.00067 0.00000
38 4S 0.00133 0.00000 0.00000 0.00001 0.00000
39 5S -0.01892 0.00000 0.00000 -0.00072 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 -0.00047
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00217 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00019 0.00000 0.00000 0.02203
44 7PY 0.00000 0.00000 0.00019 0.00000 0.00000
45 7PZ 0.09926 0.00000 0.00000 0.00381 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00063
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00381 0.00000 0.00000 0.00002 0.00000
49 9PX 0.00000 0.00063 0.00000 0.00000 0.04607
50 9PY 0.00000 0.00000 0.00063 0.00000 0.00000
51 9PZ 0.05231 0.00000 0.00000 0.00247 0.00000
52 10D 0 0.00874 0.00000 0.00000 0.00068 0.00000
53 10D+1 0.00000 0.00029 0.00000 0.00000 0.00871
54 10D-1 0.00000 0.00000 0.00029 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00508 0.00000 0.00000 0.00020 0.00000
58 11D+1 0.00000 0.00001 0.00000 0.00000 0.00100
59 11D-1 0.00000 0.00000 0.00001 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00020 0.00000 0.00000 0.00003 0.00000
63 12F+1 0.00000 0.00003 0.00000 0.00000 0.00026
64 12F-1 0.00000 0.00000 0.00003 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.09522
17 9PZ 0.00000 0.16916
18 10D 0 0.00000 0.00000 0.00368
19 10D+1 0.00000 0.00000 0.00000 0.00582
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00582
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00204 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00153 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00153
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
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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 Si 1S 0.00000 0.00008 0.00004 0.00000 0.00000
36 2S 0.00000 -0.00164 -0.00104 0.00000 0.00000
37 3S 0.00000 0.01816 0.00702 0.00000 0.00000
38 4S 0.00000 0.00018 0.00065 0.00000 0.00000
39 5S 0.00000 -0.04447 -0.00098 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00020 0.00000
41 6PY -0.00047 0.00000 0.00000 0.00000 -0.00020
42 6PZ 0.00000 -0.00170 -0.00053 0.00000 0.00000
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45 7PZ 0.00000 0.05231 0.00874 0.00000 0.00000
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47 8PY 0.00063 0.00000 0.00000 0.00000 0.00029
48 8PZ 0.00000 0.00247 0.00068 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00871 0.00000
50 9PY 0.04607 0.00000 0.00000 0.00000 0.00871
51 9PZ 0.00000 0.03103 -0.00024 0.00000 0.00000
52 10D 0 0.00000 -0.00024 -0.00004 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00260 0.00000
54 10D-1 0.00871 0.00000 0.00000 0.00000 0.00260
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56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00045 0.00032 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00058 0.00000
59 11D-1 0.00100 0.00000 0.00000 0.00000 0.00058
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00015 0.00000
64 12F-1 0.00026 0.00000 0.00000 0.00000 0.00015
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00322
24 11D+1 0.00000 0.00000 0.00000 0.00112
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00112
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00008 0.00000 0.00000
37 3S 0.00000 0.00000 0.00275 0.00000 0.00000
38 4S 0.00000 0.00000 0.00018 0.00000 0.00000
39 5S 0.00000 0.00000 0.00006 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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45 7PZ 0.00000 0.00000 0.00508 0.00000 0.00000
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51 9PZ 0.00000 0.00000 0.00045 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00032 0.00000 0.00000
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60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 12F 0 0.00000 0.00000 0.00006 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00007 0.00000
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67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00008
29 12F+1 0.00000 0.00000 0.00000 0.00008
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00008
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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00013 0.00000 0.00000
37 3S 0.00000 0.00000 0.00084 0.00000 0.00000
38 4S 0.00000 0.00000 0.00013 0.00000 0.00000
39 5S 0.00000 0.00000 0.00013 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00056 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00056
45 7PZ 0.00000 0.00000 0.00020 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00003 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00003
48 8PZ 0.00000 0.00000 0.00003 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00026 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00026
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00015 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00015
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00006 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00007 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00002 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00002
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 2.15997
36 2S 0.00000 0.00000 0.00000 0.00000 -0.15701
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00278
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00192
39 5S 0.00000 0.00000 0.00000 0.00000 0.00159
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 2.16006
37 3S -0.04029 0.64850
38 4S 0.03416 0.07220 0.01989
39 5S -0.04582 0.36999 0.04285 0.36184
40 6PX 0.00000 0.00000 0.00000 0.00000 1.70859
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.00435
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.13176
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00193
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6PY 1.70859
42 6PZ 0.00000 1.75491
43 7PX 0.00000 0.00000 0.10216
44 7PY -0.00435 0.00000 0.00000 0.10216
45 7PZ 0.00000 -0.01660 0.00000 0.00000 0.33550
46 8PX 0.00000 0.00000 0.00700 0.00000 0.00000
47 8PY 0.13176 0.00000 0.00000 0.00700 0.00000
48 8PZ 0.00000 0.12167 0.00000 0.00000 0.02584
49 9PX 0.00000 0.00000 0.06652 0.00000 0.00000
50 9PY -0.00193 0.00000 0.00000 0.06652 0.00000
51 9PZ 0.00000 -0.00478 0.00000 0.00000 0.15833
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8PX 0.03690
47 8PY 0.00000 0.03690
48 8PZ 0.00000 0.00000 0.03899
49 9PX 0.00235 0.00000 0.00000 0.09522
50 9PY 0.00000 0.00235 0.00000 0.00000 0.09522
51 9PZ 0.00000 0.00000 0.00668 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9PZ 0.16916
52 10D 0 0.00000 0.00368
53 10D+1 0.00000 0.00000 0.00582
54 10D-1 0.00000 0.00000 0.00000 0.00582
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00204 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00153 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00153 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10D-2 0.00000
57 11D 0 0.00000 0.00322
58 11D+1 0.00000 0.00000 0.00112
59 11D-1 0.00000 0.00000 0.00000 0.00112
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 11D-2 0.00000
62 12F 0 0.00000 0.00008
63 12F+1 0.00000 0.00000 0.00008
64 12F-1 0.00000 0.00000 0.00000 0.00008
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68
66 12F-2 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.94788 0.97394 0.97394 0.00000
3 3S 1.08132 0.54066 0.54066 0.00000
4 4S 0.16716 0.08358 0.08358 0.00000
5 5S 0.65037 0.32518 0.32518 0.00000
6 6PX 1.83329 0.91920 0.91409 0.00511
7 6PY 1.83329 0.91920 0.91409 0.00511
8 6PZ 1.85066 0.92533 0.92533 0.00000
9 7PX 0.21317 0.21247 0.00071 0.21176
10 7PY 0.21317 0.21247 0.00071 0.21176
11 7PZ 0.67989 0.33994 0.33994 0.00000
12 8PX 0.17916 0.09398 0.08518 0.00880
13 8PY 0.17916 0.09398 0.08518 0.00880
14 8PZ 0.20034 0.10017 0.10017 0.00000
15 9PX 0.24039 0.24039 0.00000 0.24039
16 9PY 0.24039 0.24039 0.00000 0.24039
17 9PZ 0.38600 0.19300 0.19300 0.00000
18 10D 0 0.02035 0.01018 0.01018 0.00000
19 10D+1 0.02748 0.02746 0.00001 0.02745
20 10D-1 0.02748 0.02746 0.00001 0.02745
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01471 0.00736 0.00736 0.00000
24 11D+1 0.00534 0.00534 0.00000 0.00534
25 11D-1 0.00534 0.00534 0.00000 0.00534
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00135 0.00068 0.00068 0.00000
29 12F+1 0.00116 0.00115 0.00001 0.00115
30 12F-1 0.00116 0.00115 0.00001 0.00115
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 1.99998 0.99999 0.99999 0.00000
36 2S 1.94788 0.97394 0.97394 0.00000
37 3S 1.08132 0.54066 0.54066 0.00000
38 4S 0.16716 0.08358 0.08358 0.00000
39 5S 0.65037 0.32518 0.32518 0.00000
40 6PX 1.83329 0.91920 0.91409 0.00511
41 6PY 1.83329 0.91920 0.91409 0.00511
42 6PZ 1.85066 0.92533 0.92533 0.00000
43 7PX 0.21317 0.21247 0.00071 0.21176
44 7PY 0.21317 0.21247 0.00071 0.21176
45 7PZ 0.67989 0.33994 0.33994 0.00000
46 8PX 0.17916 0.09398 0.08518 0.00880
47 8PY 0.17916 0.09398 0.08518 0.00880
48 8PZ 0.20034 0.10017 0.10017 0.00000
49 9PX 0.24039 0.24039 0.00000 0.24039
50 9PY 0.24039 0.24039 0.00000 0.24039
51 9PZ 0.38600 0.19300 0.19300 0.00000
52 10D 0 0.02035 0.01018 0.01018 0.00000
53 10D+1 0.02748 0.02746 0.00001 0.02745
54 10D-1 0.02748 0.02746 0.00001 0.02745
55 10D+2 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.01471 0.00736 0.00736 0.00000
58 11D+1 0.00534 0.00534 0.00000 0.00534
59 11D-1 0.00534 0.00534 0.00000 0.00534
60 11D+2 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00135 0.00068 0.00068 0.00000
63 12F+1 0.00116 0.00115 0.00001 0.00115
64 12F-1 0.00116 0.00115 0.00001 0.00115
65 12F+2 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Si 13.499456 0.500544
2 Si 0.500544 13.499456
Atomic-Atomic Spin Densities.
1 2
1 Si 0.711539 0.288461
2 Si 0.288461 0.711539
Mulliken charges and spin densities:
1 2
1 Si 0.000000 1.000000
2 Si 0.000000 1.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 1.000000
2 Si 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 192.6127
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -26.4378 YY= -26.4378 ZZ= -32.8767
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.1463 YY= 2.1463 ZZ= -4.2926
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -51.1332 YYYY= -51.1332 ZZZZ= -325.8373 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -17.0444 XXZZ= -53.9830 YYZZ= -53.9830
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.568245910203D+01 E-N=-1.470342464275D+03 KE= 5.777230849683D+02
Symmetry AG KE= 2.403500179721D+02
Symmetry B1G KE= 5.434338511974D-35
Symmetry B2G KE= 2.436930937486D+01
Symmetry B3G KE= 2.436930937486D+01
Symmetry AU KE= 3.678222551240D-34
Symmetry B1U KE= 2.383270904711D+02
Symmetry B2U KE= 2.515367888767D+01
Symmetry B3U KE= 2.515367888767D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -68.805944 92.243767
2 (SGU)--O -68.805941 92.243644
3 (SGG)--O -6.151412 13.255857
4 (SGU)--O -6.151144 13.259615
5 (SGG)--O -4.255431 12.218165
6 (PIU)--O -4.255431 12.183315
7 (PIU)--O -4.255316 12.183315
8 (SGU)--O -4.255316 12.236688
9 (PIG)--O -4.250462 12.184655
10 (PIG)--O -4.249484 12.184655
11 (SGG)--O -0.722851 1.315774
12 (SGU)--O -0.493552 1.423599
13 (SGG)--O -0.309766 1.141445
14 (PIU)--O -0.309766 0.787049
15 (PIU)--O -0.306434 0.787049
16 (PIG)--V 0.018142 0.787551
17 (PIG)--V 0.018142 0.787551
18 (SGU)--V 0.141041 0.719083
19 (SGG)--V 0.224265 0.682896
20 (PIU)--V 0.273767 0.578514
21 (PIU)--V 0.273767 0.578514
22 (DLTG)--V 0.279950 0.533073
23 (DLTG)--V 0.279950 0.533073
24 (SGG)--V 0.323974 1.022850
25 (SGU)--V 0.341431 1.098981
26 (PIU)--V 0.396354 1.174855
27 (PIU)--V 0.396354 1.174855
28 (PIG)--V 0.410360 1.323349
29 (PIG)--V 0.410360 1.323349
30 (DLTU)--V 0.410560 0.650938
31 (DLTU)--V 0.410560 0.650938
32 (SGU)--V 0.462445 1.436344
33 (PIG)--V 0.590378 0.844252
34 (PIG)--V 0.590378 0.844252
35 (SGG)--V 0.630209 1.120579
36 (SGU)--V 0.852076 1.885094
37 (PIU)--V 1.054037 1.607104
38 (PIU)--V 1.054037 1.607104
39 (SGG)--V 1.063506 1.677328
40 (DLTG)--V 1.081933 1.409330
41 (DLTG)--V 1.081933 1.409330
42 (PHIU)--V 1.141953 1.466888
43 (PHIU)--V 1.141953 1.466888
44 (DLTG)--V 1.167518 1.968709
45 (DLTG)--V 1.167518 1.968709
46 (DLTU)--V 1.200982 1.993134
47 (DLTU)--V 1.200982 1.993134
48 (PHIG)--V 1.233442 1.561401
49 (PHIG)--V 1.233442 1.561401
50 (PIG)--V 1.295127 2.088006
51 (PIG)--V 1.295127 2.088006
52 (SGU)--V 1.354440 2.006303
53 (PIU)--V 1.386232 1.967621
54 (PIU)--V 1.386232 1.967621
55 (DLTU)--V 1.445797 1.789139
56 (DLTU)--V 1.445797 1.789139
57 (SGU)--V 1.605793 3.099212
58 (SGG)--V 1.672266 2.583055
59 (PIG)--V 1.692320 2.500546
60 (PIG)--V 1.692320 2.500546
61 (SGG)--V 2.283512 7.487010
62 (PIU)--V 2.434140 8.786666
63 (PIU)--V 2.434140 8.786666
64 (SGU)--V 2.549925 8.092743
65 (SGG)--V 2.612795 8.762321
66 (PIG)--V 2.613041 8.581566
67 (PIG)--V 2.613041 8.581566
68 (SGU)--V 3.691895 9.760640
Total kinetic energy from orbitals= 5.792971836390D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
2 Si(29) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.321205 0.321205 -0.642410
2 Atom 0.321205 0.321205 -0.642410
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.6424 68.150 24.317 22.732 0.0000 0.0000 1.0000
1 Si(29) Bbb 0.3212 -34.075 -12.159 -11.366 1.0000 0.0000 0.0000
Bcc 0.3212 -34.075 -12.159 -11.366 0.0000 1.0000 0.0000
Baa -0.6424 68.150 24.317 22.732 0.0000 0.0000 1.0000
2 Si(29) Bbb 0.3212 -34.075 -12.159 -11.366 1.0000 0.0000 0.0000
Bcc 0.3212 -34.075 -12.159 -11.366 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 05:44:16 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Si2(3)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.27042797\\V
ersion=ES64L-G09RevD.01\State=3-SGG\HF=-577.773725\MP2=-577.9365254\MP
3=-577.9643218\PUHF=-577.773725\PMP2-0=-577.9365254\MP4SDQ=-577.966815
5\CCSD=-577.966442\CCSD(T)=-577.9779943\RMSD=8.425e-09\PG=D*H [C*(Si1.
Si1)]\\@
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.
-- AGNES ALLEN'S LAW FROM
PAUL DICKSON'S "THE OFFICIAL RULES"
Job cpu time: 0 days 0 hours 1 minutes 2.7 seconds.
File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 05:44:16 2019.
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