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srDFT_G2/G09/Large_core/Molecules/avdz/SiH3.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=SiH3.inp
Output=SiH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-114779.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114780.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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 Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Si
X 1 1.
H 1 R 2 BETA
H 1 R 2 BETA 3 120. 0
H 1 R 2 BETA 3 -120. 0
Variables:
R 1.48481
BETA 107.8909
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 28 1 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 1.413007 0.000000 -0.456141
3 1 0 -0.706504 -1.223700 -0.456141
4 1 0 -0.706504 1.223700 -0.456141
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Si 0.000000
2 H 1.484808 0.000000
3 H 1.484808 2.447400 0.000000
4 H 1.484808 2.447400 2.447400 0.000000
Stoichiometry H3Si(2)
Framework group C3V[C3(Si),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.080495
2 1 0 0.000000 1.413007 -0.375646
3 1 0 1.223700 -0.706504 -0.375646
4 1 0 -1.223700 -0.706504 -0.375646
---------------------------------------------------------------------
Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
Leave Link 202 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 74 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914
0.3320000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.152114449914
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.152114449914
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914
0.2500000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914
0.2750000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914
0.8230000000D-01 0.1000000000D+01
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.670196653469 -0.709867432932
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.670196653469 -0.709867432932
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.670196653469 -0.709867432932
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.670196653469 -0.709867432932
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.670196653469 -0.709867432932
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 37 - 37 2.312458135004 -1.335098326734 -0.709867432932
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 18 S 1 bf 38 - 38 2.312458135004 -1.335098326734 -0.709867432932
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 39 - 39 2.312458135004 -1.335098326734 -0.709867432932
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 40 - 42 2.312458135004 -1.335098326734 -0.709867432932
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 43 - 45 2.312458135004 -1.335098326734 -0.709867432932
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 22 S 3 bf 46 - 46 -2.312458135004 -1.335098326734 -0.709867432932
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 23 S 1 bf 47 - 47 -2.312458135004 -1.335098326734 -0.709867432932
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 24 S 1 bf 48 - 48 -2.312458135004 -1.335098326734 -0.709867432932
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 25 P 1 bf 49 - 51 -2.312458135004 -1.335098326734 -0.709867432932
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 26 P 1 bf 52 - 54 -2.312458135004 -1.335098326734 -0.709867432932
0.1410000000D+00 0.1000000000D+01
There are 37 symmetry adapted cartesian basis functions of A' symmetry.
There are 19 symmetry adapted cartesian basis functions of A" symmetry.
There are 35 symmetry adapted basis functions of A' symmetry.
There are 19 symmetry adapted basis functions of A" symmetry.
54 basis functions, 114 primitive gaussians, 56 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 15.6172260609 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 54 RedAO= T EigKep= 9.20D-04 NBF= 35 19
NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19
Leave Link 302 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 3.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -290.345652260865
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
(E)
The electronic state of the initial guess is 2-A1.
Leave Link 401 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 3.8
(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=2010320.
IVT= 29914 IEndB= 29914 NGot= 13421772800 MDV= 13420623213
LenX= 13420623213 LenY= 13420619636
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -290.600233927273
DIIS: error= 2.45D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -290.600233927273 IErMin= 1 ErrMin= 2.45D-02
ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02
IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.192 Goal= None Shift= 0.000
GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.90D-03 MaxDP=1.23D-01 OVMax= 1.16D-01
Cycle 2 Pass 1 IDiag 1:
E= -290.610499885818 Delta-E= -0.010265958545 Rises=F Damp=T
DIIS: error= 1.23D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.610499885818 IErMin= 2 ErrMin= 1.23D-02
ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-03 BMatP= 3.19D-02
IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01
Coeff-Com: -0.964D+00 0.196D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.845D+00 0.185D+01
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=6.15D-03 MaxDP=1.58D-01 DE=-1.03D-02 OVMax= 7.98D-02
Cycle 3 Pass 1 IDiag 1:
E= -290.621898910160 Delta-E= -0.011399024342 Rises=F Damp=F
DIIS: error= 9.26D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.621898910160 IErMin= 3 ErrMin= 9.26D-03
ErrMax= 9.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 8.29D-03
IDIUse=3 WtCom= 9.07D-01 WtEn= 9.26D-02
Coeff-Com: -0.525D+00 0.994D+00 0.532D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.477D+00 0.902D+00 0.575D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=3.17D-03 MaxDP=1.46D-01 DE=-1.14D-02 OVMax= 5.56D-02
Cycle 4 Pass 1 IDiag 1:
E= -290.623854637400 Delta-E= -0.001955727240 Rises=F Damp=F
DIIS: error= 3.96D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.623854637400 IErMin= 4 ErrMin= 3.96D-03
ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 7.87D-04
IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02
Coeff-Com: -0.243D+00 0.455D+00-0.101D+00 0.888D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.233D+00 0.437D+00-0.969D-01 0.893D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=7.59D-04 MaxDP=1.76D-02 DE=-1.96D-03 OVMax= 1.91D-02
Cycle 5 Pass 1 IDiag 1:
E= -290.624205867933 Delta-E= -0.000351230533 Rises=F Damp=F
DIIS: error= 2.46D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.624205867933 IErMin= 5 ErrMin= 2.46D-03
ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 1.57D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02
Coeff-Com: 0.123D-02-0.324D-02-0.286D+00-0.208D+00 0.150D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.120D-02-0.316D-02-0.279D+00-0.203D+00 0.148D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=4.05D-02 DE=-3.51D-04 OVMax= 2.58D-02
Cycle 6 Pass 1 IDiag 1:
E= -290.624397164128 Delta-E= -0.000191296195 Rises=F Damp=F
DIIS: error= 2.24D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.624397164128 IErMin= 6 ErrMin= 2.24D-04
ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 5.63D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03
Coeff-Com: 0.231D-02-0.524D-02-0.560D-02-0.249D+00 0.396D+00 0.862D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.231D-02-0.522D-02-0.558D-02-0.248D+00 0.395D+00 0.862D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=6.50D-04 MaxDP=1.52D-02 DE=-1.91D-04 OVMax= 5.67D-03
Cycle 7 Pass 1 IDiag 1:
E= -290.624404201866 Delta-E= -0.000007037737 Rises=F Damp=F
DIIS: error= 7.71D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.624404201866 IErMin= 7 ErrMin= 7.71D-05
ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.33D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00
Coeff-Com: 0.821D+00
Coeff: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00
Coeff: 0.821D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=2.41D-04 MaxDP=5.80D-03 DE=-7.04D-06 OVMax= 1.68D-03
Cycle 8 Pass 1 IDiag 1:
E= -290.624404588892 Delta-E= -0.000000387026 Rises=F Damp=F
DIIS: error= 2.63D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.624404588892 IErMin= 8 ErrMin= 2.63D-05
ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.35D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01
Coeff-Com: 0.286D+00 0.741D+00
Coeff: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01
Coeff: 0.286D+00 0.741D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=7.00D-05 MaxDP=1.55D-03 DE=-3.87D-07 OVMax= 5.21D-04
Cycle 9 Pass 1 IDiag 1:
E= -290.624404659812 Delta-E= -0.000000070921 Rises=F Damp=F
DIIS: error= 3.67D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.624404659812 IErMin= 9 ErrMin= 3.67D-06
ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01
Coeff-Com: -0.294D-01 0.202D-01 0.102D+01
Coeff: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01
Coeff: -0.294D-01 0.202D-01 0.102D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=3.66D-06 MaxDP=1.04D-04 DE=-7.09D-08 OVMax= 5.14D-05
Cycle 10 Pass 1 IDiag 1:
E= -290.624404660787 Delta-E= -0.000000000975 Rises=F Damp=F
DIIS: error= 9.37D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -290.624404660787 IErMin=10 ErrMin= 9.37D-07
ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.08D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03
Coeff-Com: -0.697D-02-0.159D-01-0.271D-01 0.105D+01
Coeff: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03
Coeff: -0.697D-02-0.159D-01-0.271D-01 0.105D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.77D-07 MaxDP=2.93D-06 DE=-9.75D-10 OVMax= 9.32D-06
Cycle 11 Pass 1 IDiag 1:
E= -290.624404660821 Delta-E= -0.000000000034 Rises=F Damp=F
DIIS: error= 5.24D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -290.624404660821 IErMin=11 ErrMin= 5.24D-08
ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 1.11D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03
Coeff-Com: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01
Coeff: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03
Coeff: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=4.58D-08 MaxDP=1.06D-06 DE=-3.41D-11 OVMax= 5.52D-07
Cycle 12 Pass 1 IDiag 1:
E= -290.624404660822 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 9.71D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -290.624404660822 IErMin=12 ErrMin= 9.71D-09
ErrMax= 9.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.21D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04
Coeff-Com: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01
Coeff: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04
Coeff: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=4.05D-09 MaxDP=9.19D-08 DE=-1.14D-13 OVMax= 6.16D-08
SCF Done: E(ROHF) = -290.624404661 A.U. after 12 cycles
NFock= 12 Conv=0.40D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 2.905707081006D+02 PE=-7.240084389643D+02 EE= 1.271961001420D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 11.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 2.06D-04
Largest core mixing into a valence orbital is 9.20D-05
Largest valence mixing into a core orbital is 2.16D-04
Largest core mixing into a valence orbital is 9.06D-05
Range of M.O.s used for correlation: 6 54
NBasis= 54 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 49 NOA= 4 NOB= 3 NVA= 45 NVB= 46
**** Warning!!: The largest alpha MO coefficient is 0.18879198D+02
**** Warning!!: The largest beta MO coefficient is 0.18893234D+02
Singles contribution to E2= -0.9363155118D-03
Leave Link 801 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421535678
LASXX= 109482 LTotXX= 109482 LenRXX= 227274
LTotAB= 117792 MaxLAS= 241668 LenRXY= 0
NonZer= 336756 LenScr= 917504 LnRSAI= 241668
LnScr1= 720896 LExtra= 0 Total= 2107342
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 3 LenV= 13421535678
LASXX= 83036 LTotXX= 83036 LenRXX= 158137
LTotAB= 75101 MaxLAS= 181251 LenRXY= 0
NonZer= 241173 LenScr= 720896 LnRSAI= 181251
LnScr1= 720896 LExtra= 0 Total= 1781180
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.5240833808D-02 E2= -0.9076201563D-02
alpha-beta T2 = 0.3850080630D-01 E2= -0.8679917135D-01
beta-beta T2 = 0.1619330973D-02 E2= -0.3128090940D-02
ANorm= 0.1022854281D+01
E2 = -0.9993977936D-01 EUMP2 = -0.29072434444018D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.29062440466D+03 E(PMP2)= -0.29072434444D+03
Leave Link 804 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1941116.
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.23881520D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.1929248D-02 conv= 1.00D-05.
RLE energy= -0.0980648330
E3= -0.21982080D-01 EROMP3= -0.29074632652D+03
E4(SDQ)= -0.45554436D-02 ROMP4(SDQ)= -0.29075088196D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.98028542E-01 E(Corr)= -290.72243320
NORM(A)= 0.10218705D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.1723103D-01 conv= 1.00D-05.
RLE energy= -0.1025122215
DE(Corr)= -0.11965230 E(CORR)= -290.74405696 Delta=-2.16D-02
NORM(A)= 0.10240143D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.8589462D-01 conv= 1.00D-05.
RLE energy= -0.1083058962
DE(Corr)= -0.12077691 E(CORR)= -290.74518157 Delta=-1.12D-03
NORM(A)= 0.10272840D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.4322415D-01 conv= 1.00D-05.
RLE energy= -0.1284205922
DE(Corr)= -0.12241233 E(CORR)= -290.74681699 Delta=-1.64D-03
NORM(A)= 0.10413391D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.5467626D-03 conv= 1.00D-05.
RLE energy= -0.1350458769
DE(Corr)= -0.12787449 E(CORR)= -290.75227915 Delta=-5.46D-03
NORM(A)= 0.10470216D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.4779454D-02 conv= 1.00D-05.
RLE energy= -0.1275825707
DE(Corr)= -0.12962276 E(CORR)= -290.75402742 Delta=-1.75D-03
NORM(A)= 0.10408310D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2448914D-03 conv= 1.00D-05.
RLE energy= -0.1277228605
DE(Corr)= -0.12766177 E(CORR)= -290.75206643 Delta= 1.96D-03
NORM(A)= 0.10409897D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.2801911D-04 conv= 1.00D-05.
RLE energy= -0.1277026240
DE(Corr)= -0.12770580 E(CORR)= -290.75211046 Delta=-4.40D-05
NORM(A)= 0.10409723D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0481560D-04 conv= 1.00D-05.
RLE energy= -0.1276982530
DE(Corr)= -0.12769976 E(CORR)= -290.75210442 Delta= 6.04D-06
NORM(A)= 0.10409668D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.9147142D-05 conv= 1.00D-05.
RLE energy= -0.1276982354
DE(Corr)= -0.12769834 E(CORR)= -290.75210300 Delta= 1.42D-06
NORM(A)= 0.10409661D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.4729975D-05 conv= 1.00D-05.
RLE energy= -0.1276983196
DE(Corr)= -0.12769825 E(CORR)= -290.75210291 Delta= 8.64D-08
NORM(A)= 0.10409661D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.4848338D-06 conv= 1.00D-05.
RLE energy= -0.1276983121
DE(Corr)= -0.12769830 E(CORR)= -290.75210296 Delta=-4.97D-08
NORM(A)= 0.10409662D+01
CI/CC converged in 12 iterations to DelEn=-4.97D-08 Conv= 1.00D-07 ErrA1= 4.48D-06 Conv= 1.00D-05
Largest amplitude= 3.07D-02
Time for triples= 831.95 seconds.
T4(CCSD)= -0.26680725D-02
T5(CCSD)= 0.55534674D-04
CCSD(T)= -0.29075471550D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:45:06 2019, MaxMem= 13421772800 cpu: 985.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E)
(E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
(E)
The electronic state is 2-A1.
Alpha occ. eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744
Alpha occ. eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468
Alpha virt. eigenvalues -- 0.03897 0.06029 0.06029 0.07103 0.08969
Alpha virt. eigenvalues -- 0.08969 0.14816 0.18228 0.18306 0.18306
Alpha virt. eigenvalues -- 0.19939 0.19939 0.32183 0.36051 0.36051
Alpha virt. eigenvalues -- 0.38112 0.38112 0.39065 0.43942 0.45413
Alpha virt. eigenvalues -- 0.45413 0.49113 0.53047 0.53047 0.61563
Alpha virt. eigenvalues -- 0.64924 0.64924 0.71461 0.77170 0.77170
Alpha virt. eigenvalues -- 0.87649 0.97487 0.97487 1.10103 1.33053
Alpha virt. eigenvalues -- 1.33053 1.78490 1.87133 1.87133 1.95721
Alpha virt. eigenvalues -- 2.07949 2.07949 2.11879 2.29110 2.29110
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744
1 1 Si 1S 1.00085 -0.26463 0.00000 0.00000 -0.00012
2 2S -0.00309 1.03333 0.00000 0.00000 0.00067
3 3S 0.00077 0.03639 0.00000 0.00000 0.00028
4 4S -0.00047 -0.01562 0.00000 0.00000 -0.02434
5 5S 0.00077 0.02236 0.00000 0.00000 0.00437
6 6PX 0.00000 0.00000 0.00000 0.99431 0.00000
7 6PY 0.00000 0.00000 0.99431 0.00000 0.00000
8 6PZ 0.00000 -0.00024 0.00000 0.00000 0.99434
9 7PX 0.00000 0.00000 0.00000 0.02041 0.00000
10 7PY 0.00000 0.00000 0.02041 0.00000 0.00000
11 7PZ -0.00004 -0.00092 0.00000 0.00000 0.02028
12 8PX 0.00000 0.00000 0.00000 0.00461 0.00000
13 8PY 0.00000 0.00000 0.00461 0.00000 0.00000
14 8PZ -0.00003 -0.00123 0.00000 0.00000 0.00099
15 9PX 0.00000 0.00000 0.00000 0.00161 0.00000
16 9PY 0.00000 0.00000 0.00161 0.00000 0.00000
17 9PZ -0.00006 -0.00179 0.00000 0.00000 0.00025
18 10D 0 -0.00004 -0.00059 0.00000 0.00000 0.00073
19 10D+1 0.00000 0.00000 0.00000 -0.00042 0.00000
20 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.00060 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.00060 0.00000
23 11D 0 0.00000 -0.00027 0.00000 0.00000 0.00095
24 11D+1 0.00000 0.00000 0.00000 -0.00136 0.00000
25 11D-1 0.00000 0.00000 -0.00136 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00119 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.00119 0.00000
28 2 H 1S -0.00004 -0.00015 0.00170 0.00000 -0.00075
29 2S -0.00007 -0.00210 -0.00958 0.00000 0.00864
30 3S -0.00019 -0.00566 -0.00279 0.00000 -0.00087
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
32 4PY 0.00005 0.00021 -0.00090 0.00000 0.00031
33 4PZ -0.00002 -0.00009 0.00029 0.00000 -0.00008
34 5PX 0.00000 0.00000 0.00000 -0.00060 0.00000
35 5PY 0.00005 0.00180 0.00412 0.00000 -0.00346
36 5PZ -0.00002 -0.00059 -0.00119 0.00000 0.00085
37 3 H 1S -0.00004 -0.00015 -0.00085 0.00147 -0.00075
38 2S -0.00007 -0.00210 0.00479 -0.00829 0.00864
39 3S -0.00019 -0.00566 0.00140 -0.00242 -0.00087
40 4PX 0.00004 0.00018 0.00041 -0.00067 0.00027
41 4PY -0.00002 -0.00011 -0.00019 0.00041 -0.00015
42 4PZ -0.00002 -0.00009 -0.00015 0.00025 -0.00008
43 5PX 0.00005 0.00156 -0.00204 0.00294 -0.00300
44 5PY -0.00003 -0.00090 0.00058 -0.00204 0.00173
45 5PZ -0.00002 -0.00059 0.00059 -0.00103 0.00085
46 4 H 1S -0.00004 -0.00015 -0.00085 -0.00147 -0.00075
47 2S -0.00007 -0.00210 0.00479 0.00829 0.00864
48 3S -0.00019 -0.00566 0.00140 0.00242 -0.00087
49 4PX -0.00004 -0.00018 -0.00041 -0.00067 -0.00027
50 4PY -0.00002 -0.00011 -0.00019 -0.00041 -0.00015
51 4PZ -0.00002 -0.00009 -0.00015 -0.00025 -0.00008
52 5PX -0.00005 -0.00156 0.00204 0.00294 0.00300
53 5PY -0.00003 -0.00090 0.00058 0.00204 0.00173
54 5PZ -0.00002 -0.00059 0.00059 0.00103 0.00085
6 7 8 9 10
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
Eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468 0.03897
1 1 Si 1S 0.05404 0.00000 0.00000 0.02559 0.01526
2 2S -0.21921 0.00000 0.00000 -0.10607 -0.03411
3 3S 0.39794 0.00000 0.00000 0.20759 0.18890
4 4S 0.25113 0.00000 0.00000 0.47256 -0.01985
5 5S -0.04621 0.00000 0.00000 -0.01692 4.61317
6 6PX 0.00000 0.00000 -0.16011 0.00000 0.00000
7 6PY 0.00000 -0.16011 0.00000 0.00000 0.00000
8 6PZ 0.04190 0.00000 0.00000 -0.19635 0.00618
9 7PX 0.00000 0.00000 0.33713 0.00000 0.00000
10 7PY 0.00000 0.33713 0.00000 0.00000 0.00000
11 7PZ -0.08021 0.00000 0.00000 0.47208 -0.01508
12 8PX 0.00000 0.00000 0.18577 0.00000 0.00000
13 8PY 0.00000 0.18577 0.00000 0.00000 0.00000
14 8PZ -0.03832 0.00000 0.00000 0.43777 -0.07204
15 9PX 0.00000 0.00000 -0.01223 0.00000 0.00000
16 9PY 0.00000 -0.01223 0.00000 0.00000 0.00000
17 9PZ 0.00356 0.00000 0.00000 0.02287 -0.79630
18 10D 0 -0.02338 0.00000 0.00000 0.07724 0.01183
19 10D+1 0.00000 0.00000 -0.04845 0.00000 0.00000
20 10D-1 0.00000 -0.04845 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.07615 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.07615 0.00000 0.00000
23 11D 0 -0.00006 0.00000 0.00000 0.04042 -0.08917
24 11D+1 0.00000 0.00000 -0.01100 0.00000 0.00000
25 11D-1 0.00000 -0.01100 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.01323 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.01323 0.00000 0.00000
28 2 H 1S 0.20227 0.36343 0.00000 -0.08482 0.00373
29 2S 0.07288 0.18631 0.00000 -0.12426 -0.09460
30 3S 0.01234 0.01582 0.00000 0.00511 -1.90650
31 4PX 0.00000 0.00000 0.00496 0.00000 0.00000
32 4PY -0.01845 -0.01804 0.00000 0.00271 -0.00737
33 4PZ 0.00498 0.00726 0.00000 0.00921 0.00198
34 5PX 0.00000 0.00000 -0.00185 0.00000 0.00000
35 5PY -0.00016 0.00070 0.00000 0.01727 0.02524
36 5PZ -0.00028 0.00047 0.00000 -0.00373 -0.01571
37 3 H 1S 0.20227 -0.18171 0.31474 -0.08482 0.00373
38 2S 0.07288 -0.09315 0.16135 -0.12426 -0.09460
39 3S 0.01234 -0.00791 0.01370 0.00511 -1.90650
40 4PX -0.01598 0.00996 -0.01229 0.00234 -0.00638
41 4PY 0.00922 -0.00079 0.00996 -0.00135 0.00368
42 4PZ 0.00498 -0.00363 0.00628 0.00921 0.00198
43 5PX -0.00014 -0.00110 0.00006 0.01495 0.02185
44 5PY 0.00008 -0.00122 -0.00110 -0.00863 -0.01262
45 5PZ -0.00028 -0.00023 0.00041 -0.00373 -0.01571
46 4 H 1S 0.20227 -0.18171 -0.31474 -0.08482 0.00373
47 2S 0.07288 -0.09315 -0.16135 -0.12426 -0.09460
48 3S 0.01234 -0.00791 -0.01370 0.00511 -1.90650
49 4PX 0.01598 -0.00996 -0.01229 -0.00234 0.00638
50 4PY 0.00922 -0.00079 -0.00996 -0.00135 0.00368
51 4PZ 0.00498 -0.00363 -0.00628 0.00921 0.00198
52 5PX 0.00014 0.00110 0.00006 -0.01495 -0.02185
53 5PY 0.00008 -0.00122 0.00110 -0.00863 -0.01262
54 5PZ -0.00028 -0.00023 -0.00041 -0.00373 -0.01571
11 12 13 14 15
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.06029 0.06029 0.07103 0.08969 0.08969
1 1 Si 1S 0.00000 0.00000 -0.00308 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00812 0.00000 0.00000
3 3S 0.00000 0.00000 -0.06892 0.00000 0.00000
4 4S 0.00000 0.00000 1.71321 0.00000 0.00000
5 5S 0.00000 0.00000 -0.75914 0.00000 0.00000
6 6PX 0.00829 0.00000 0.00000 0.04967 0.00000
7 6PY 0.00000 0.00829 0.00000 0.00000 0.04967
8 6PZ 0.00000 0.00000 0.04407 0.00000 0.00000
9 7PX -0.02871 0.00000 0.00000 -0.15104 0.00000
10 7PY 0.00000 -0.02871 0.00000 0.00000 -0.15104
11 7PZ 0.00000 0.00000 -0.10320 0.00000 0.00000
12 8PX -0.48014 0.00000 0.00000 -1.34042 0.00000
13 8PY 0.00000 -0.48014 0.00000 0.00000 -1.34042
14 8PZ 0.00000 0.00000 -0.87058 0.00000 0.00000
15 9PX 2.48925 0.00000 0.00000 -2.80041 0.00000
16 9PY 0.00000 2.48925 0.00000 0.00000 -2.80041
17 9PZ 0.00000 0.00000 1.32407 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.05594 0.00000 0.00000
19 10D+1 0.04901 0.00000 0.00000 0.01384 0.00000
20 10D-1 0.00000 0.04901 0.00000 0.00000 0.01384
21 10D+2 0.00000 0.06852 0.00000 0.00000 0.01499
22 10D-2 0.06852 0.00000 0.00000 0.01499 0.00000
23 11D 0 0.00000 0.00000 -0.11523 0.00000 0.00000
24 11D+1 0.03365 0.00000 0.00000 0.23225 0.00000
25 11D-1 0.00000 0.03365 0.00000 0.00000 0.23225
26 11D+2 0.00000 -0.02498 0.00000 0.00000 0.27570
27 11D-2 -0.02498 0.00000 0.00000 0.27570 0.00000
28 2 H 1S 0.00000 -0.06538 0.04104 0.00000 -0.01639
29 2S 0.00000 0.19325 -0.50725 0.00000 0.89140
30 3S 0.00000 -2.32499 0.13336 0.00000 5.85679
31 4PX 0.00297 0.00000 0.00000 -0.00516 0.00000
32 4PY 0.00000 0.00134 -0.00471 0.00000 0.01180
33 4PZ 0.00000 0.00138 0.00201 0.00000 -0.00470
34 5PX 0.05503 0.00000 0.00000 0.04577 0.00000
35 5PY 0.00000 -0.12151 0.24188 0.00000 -0.31622
36 5PZ 0.00000 0.03546 -0.04668 0.00000 0.09106
37 3 H 1S -0.05662 0.03269 0.04104 -0.01419 0.00819
38 2S 0.16736 -0.09663 -0.50725 0.77198 -0.44570
39 3S -2.01350 1.16249 0.13336 5.07213 -2.92840
40 4PX 0.00175 0.00071 -0.00408 0.00756 -0.00735
41 4PY 0.00071 0.00256 0.00236 -0.00735 -0.00092
42 4PZ 0.00119 -0.00069 0.00201 -0.00407 0.00235
43 5PX -0.07738 0.07645 0.20948 -0.22572 0.15674
44 5PY 0.07645 0.01090 -0.12094 0.15674 -0.04473
45 5PZ 0.03071 -0.01773 -0.04668 0.07886 -0.04553
46 4 H 1S 0.05662 0.03269 0.04104 0.01419 0.00819
47 2S -0.16736 -0.09663 -0.50725 -0.77198 -0.44570
48 3S 2.01350 1.16249 0.13336 -5.07213 -2.92840
49 4PX 0.00175 -0.00071 0.00408 0.00756 0.00735
50 4PY -0.00071 0.00256 0.00236 0.00735 -0.00092
51 4PZ -0.00119 -0.00069 0.00201 0.00407 0.00235
52 5PX -0.07738 -0.07645 -0.20948 -0.22572 -0.15674
53 5PY -0.07645 0.01090 -0.12094 -0.15674 -0.04473
54 5PZ -0.03071 -0.01773 -0.04668 -0.07886 -0.04553
16 17 18 19 20
(A1)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.14816 0.18228 0.18306 0.18306 0.19939
1 1 Si 1S -0.01007 -0.02592 0.00000 0.00000 0.00000
2 2S 0.14520 0.14678 0.00000 0.00000 0.00000
3 3S 0.13416 -0.13821 0.00000 0.00000 0.00000
4 4S -3.37852 -0.36204 0.00000 0.00000 0.00000
5 5S 9.32780 4.84367 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.08425 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.08425 -0.01418
8 6PZ 0.02253 -0.04939 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.15869 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.15869 0.01693
11 7PZ -0.00813 0.07446 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.22206 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.22206 -0.53615
14 8PZ -0.02835 0.16856 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -2.41046 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -2.41046 -0.25954
17 9PZ -0.88156 -0.68330 0.00000 0.00000 0.00000
18 10D 0 0.07345 -0.08842 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.05563 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.05563 0.08021
21 10D+2 0.00000 0.00000 0.00000 0.10665 -0.02246
22 10D-2 0.00000 0.00000 0.10665 0.00000 0.00000
23 11D 0 0.26835 -0.74379 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.36674 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.36674 1.10744
26 11D+2 0.00000 0.00000 0.00000 0.87190 -0.59186
27 11D-2 0.00000 0.00000 0.87190 0.00000 0.00000
28 2 H 1S -0.02741 0.11276 0.00000 -0.16380 -0.02793
29 2S 0.27819 -0.16685 0.00000 0.19256 0.40186
30 3S -2.59258 -1.51933 0.00000 3.73276 0.45957
31 4PX 0.00000 0.00000 0.01797 0.00000 0.00000
32 4PY 0.00677 0.00334 0.00000 0.00775 0.00492
33 4PZ -0.00716 0.01034 0.00000 0.00020 0.01889
34 5PX 0.00000 0.00000 -0.03107 0.00000 0.00000
35 5PY -0.20771 0.19297 0.00000 -0.12488 -0.16188
36 5PZ 0.06601 -0.07849 0.00000 0.08206 -0.11081
37 3 H 1S -0.02741 0.11276 -0.14185 0.08190 0.01397
38 2S 0.27819 -0.16685 0.16677 -0.09628 -0.20093
39 3S -2.59258 -1.51933 3.23266 -1.86638 -0.22979
40 4PX 0.00586 0.00289 0.01031 0.00443 -0.01041
41 4PY -0.00338 -0.00167 0.00443 0.01542 -0.01310
42 4PZ -0.00716 0.01034 0.00017 -0.00010 -0.00945
43 5PX -0.17988 0.16711 -0.10143 0.04062 0.19035
44 5PY 0.10385 -0.09648 0.04062 -0.05452 0.16782
45 5PZ 0.06601 -0.07849 0.07107 -0.04103 0.05541
46 4 H 1S -0.02741 0.11276 0.14185 0.08190 0.01397
47 2S 0.27819 -0.16685 -0.16677 -0.09628 -0.20093
48 3S -2.59258 -1.51933 -3.23266 -1.86638 -0.22979
49 4PX -0.00586 -0.00289 0.01031 -0.00443 0.01041
50 4PY -0.00338 -0.00167 -0.00443 0.01542 -0.01310
51 4PZ -0.00716 0.01034 -0.00017 -0.00010 -0.00945
52 5PX 0.17988 -0.16711 -0.10143 -0.04062 -0.19035
53 5PY 0.10385 -0.09648 -0.04062 -0.05452 0.16782
54 5PZ 0.06601 -0.07849 -0.07107 -0.04103 0.05541
21 22 23 24 25
(E)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.19939 0.32183 0.36051 0.36051 0.38112
1 1 Si 1S 0.00000 0.02018 0.00000 0.00000 0.00000
2 2S 0.00000 -0.16025 0.00000 0.00000 0.00000
3 3S 0.00000 0.02635 0.00000 0.00000 0.00000
4 4S 0.00000 2.60444 0.00000 0.00000 0.00000
5 5S 0.00000 4.61046 0.00000 0.00000 0.00000
6 6PX -0.01418 0.00000 0.00000 0.08478 0.00000
7 6PY 0.00000 0.00000 0.08478 0.00000 0.11207
8 6PZ 0.00000 0.03675 0.00000 0.00000 0.00000
9 7PX 0.01693 0.00000 0.00000 -0.12568 0.00000
10 7PY 0.00000 0.00000 -0.12568 0.00000 -0.25511
11 7PZ 0.00000 -0.08367 0.00000 0.00000 0.00000
12 8PX -0.53615 0.00000 0.00000 6.79943 0.00000
13 8PY 0.00000 0.00000 6.79943 0.00000 -2.26814
14 8PZ 0.00000 -1.11328 0.00000 0.00000 0.00000
15 9PX -0.25954 0.00000 0.00000 0.88835 0.00000
16 9PY 0.00000 0.00000 0.88835 0.00000 -0.83062
17 9PZ 0.00000 -0.39148 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.01883 0.00000 0.00000 0.00000
19 10D+1 0.08021 0.00000 0.00000 -0.08771 0.00000
20 10D-1 0.00000 0.00000 -0.08771 0.00000 -0.03581
21 10D+2 0.00000 0.00000 -0.12512 0.00000 -0.04947
22 10D-2 -0.02246 0.00000 0.00000 -0.12512 0.00000
23 11D 0 0.00000 -1.34610 0.00000 0.00000 0.00000
24 11D+1 1.10744 0.00000 0.00000 -1.42030 0.00000
25 11D-1 0.00000 0.00000 -1.42030 0.00000 1.12926
26 11D+2 0.00000 0.00000 -1.98413 0.00000 2.27978
27 11D-2 -0.59186 0.00000 0.00000 -1.98413 0.00000
28 2 H 1S 0.00000 -0.10069 -0.08220 0.00000 0.02535
29 2S 0.00000 -2.07663 -6.37091 0.00000 3.39156
30 3S 0.00000 -1.07165 -2.88599 0.00000 0.84720
31 4PX -0.01911 0.00000 0.00000 0.00226 0.00000
32 4PY 0.00000 0.00658 0.01581 0.00000 -0.01292
33 4PZ 0.00000 0.00178 -0.00524 0.00000 0.00432
34 5PX 0.27773 0.00000 0.00000 -0.19061 0.00000
35 5PY 0.00000 -0.01376 1.70083 0.00000 0.41259
36 5PZ 0.00000 -0.11634 -0.53748 0.00000 -0.19869
37 3 H 1S -0.02419 -0.10069 0.04110 -0.07119 -0.01268
38 2S 0.34802 -2.07663 3.18545 -5.51737 -1.69578
39 3S 0.39800 -1.07165 1.44300 -2.49934 -0.42360
40 4PX -0.00109 0.00570 -0.00586 0.01242 0.00804
41 4PY -0.01041 -0.00329 0.00565 -0.00586 0.00101
42 4PZ 0.01636 0.00178 0.00262 -0.00454 -0.00216
43 5PX -0.05198 -0.01192 -0.81902 1.22797 -0.40180
44 5PY 0.19035 0.00688 0.28225 -0.81902 -0.28335
45 5PZ -0.09597 -0.11634 0.26874 -0.46547 0.09934
46 4 H 1S 0.02419 -0.10069 0.04110 0.07119 -0.01268
47 2S -0.34802 -2.07663 3.18545 5.51737 -1.69578
48 3S -0.39800 -1.07165 1.44300 2.49934 -0.42360
49 4PX -0.00109 -0.00570 0.00586 0.01242 -0.00804
50 4PY 0.01041 -0.00329 0.00565 0.00586 0.00101
51 4PZ -0.01636 0.00178 0.00262 0.00454 -0.00216
52 5PX -0.05198 0.01192 0.81902 1.22797 0.40180
53 5PY -0.19035 0.00688 0.28225 0.81902 -0.28335
54 5PZ 0.09597 -0.11634 0.26874 0.46547 0.09934
26 27 28 29 30
(E)--V (A1)--V (A2)--V (E)--V (E)--V
Eigenvalues -- 0.38112 0.39065 0.43942 0.45413 0.45413
1 1 Si 1S 0.00000 -0.00877 0.00000 0.00000 0.00000
2 2S 0.00000 -0.16312 0.00000 0.00000 0.00000
3 3S 0.00000 -0.47471 0.00000 0.00000 0.00000
4 4S 0.00000 13.50803 0.00000 0.00000 0.00000
5 5S 0.00000 -2.60790 0.00000 0.00000 0.00000
6 6PX 0.11207 0.00000 0.00000 0.00000 -0.01726
7 6PY 0.00000 0.00000 0.00000 0.01726 0.00000
8 6PZ 0.00000 -0.11726 0.00000 0.00000 0.00000
9 7PX -0.25511 0.00000 0.00000 0.00000 0.04458
10 7PY 0.00000 0.00000 0.00000 -0.04458 0.00000
11 7PZ 0.00000 0.31634 0.00000 0.00000 0.00000
12 8PX -2.26814 0.00000 0.00000 0.00000 1.38296
13 8PY 0.00000 0.00000 0.00000 -1.38296 0.00000
14 8PZ 0.00000 -3.57609 0.00000 0.00000 0.00000
15 9PX -0.83062 0.00000 0.00000 0.00000 -0.02452
16 9PY 0.00000 0.00000 0.00000 0.02452 0.00000
17 9PZ 0.00000 0.83432 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.01856 0.00000 0.00000 0.00000
19 10D+1 -0.03581 0.00000 0.00000 0.00000 -0.07543
20 10D-1 0.00000 0.00000 0.00000 0.07543 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.03606 0.00000
22 10D-2 -0.04947 0.00000 0.00000 0.00000 0.03606
23 11D 0 0.00000 -0.71426 0.00000 0.00000 0.00000
24 11D+1 1.12926 0.00000 0.00000 0.00000 0.85136
25 11D-1 0.00000 0.00000 0.00000 -0.85136 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.79364 0.00000
27 11D-2 2.27978 0.00000 0.00000 0.00000 -0.79364
28 2 H 1S 0.00000 -0.07390 0.00000 -0.00282 0.00000
29 2S 0.00000 -4.43375 0.00000 1.05694 0.00000
30 3S 0.00000 0.44525 0.00000 -0.05602 0.00000
31 4PX 0.00565 0.00000 -0.01836 0.00000 0.00515
32 4PY 0.00000 -0.00778 0.00000 -0.01369 0.00000
33 4PZ 0.00000 0.00217 0.00000 -0.02625 0.00000
34 5PX -0.51533 0.00000 0.87917 0.00000 -0.04665
35 5PY 0.00000 1.83181 0.00000 0.45430 0.00000
36 5PZ 0.00000 -0.47686 0.00000 1.44153 0.00000
37 3 H 1S 0.02195 -0.07390 0.00000 0.00141 0.00245
38 2S 2.93718 -4.43375 0.00000 -0.52847 -0.91534
39 3S 0.73369 0.44525 0.00000 0.02801 0.04852
40 4PX -0.00828 -0.00674 0.00918 0.00370 0.01155
41 4PY 0.00804 0.00389 0.01590 -0.00728 -0.00370
42 4PZ 0.00374 0.00217 0.00000 0.01313 0.02274
43 5PX 0.18061 1.58640 -0.43958 -0.17652 -0.35239
44 5PY -0.40180 -0.91591 -0.76138 0.14856 0.17652
45 5PZ -0.17207 -0.47686 0.00000 -0.72076 -1.24840
46 4 H 1S -0.02195 -0.07390 0.00000 0.00141 -0.00245
47 2S -2.93718 -4.43375 0.00000 -0.52847 0.91534
48 3S -0.73369 0.44525 0.00000 0.02801 -0.04852
49 4PX -0.00828 0.00674 0.00918 -0.00370 0.01155
50 4PY -0.00804 0.00389 -0.01590 -0.00728 0.00370
51 4PZ -0.00374 0.00217 0.00000 0.01313 -0.02274
52 5PX 0.18061 -1.58640 -0.43958 0.17652 -0.35239
53 5PY 0.40180 -0.91591 0.76138 0.14856 -0.17652
54 5PZ 0.17207 -0.47686 0.00000 -0.72076 1.24840
31 32 33 34 35
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 0.49113 0.53047 0.53047 0.61563 0.64924
1 1 Si 1S -0.00828 0.00000 0.00000 -0.02363 0.00000
2 2S 0.01315 0.00000 0.00000 -0.16135 0.00000
3 3S -0.12774 0.00000 0.00000 -0.76358 0.00000
4 4S -1.58849 0.00000 0.00000 5.66840 0.00000
5 5S -0.61977 0.00000 0.00000 -2.89761 0.00000
6 6PX 0.00000 0.00000 -0.01776 0.00000 0.00000
7 6PY 0.00000 -0.01776 0.00000 0.00000 0.18066
8 6PZ 0.06214 0.00000 0.00000 0.22065 0.00000
9 7PX 0.00000 0.00000 0.03409 0.00000 0.00000
10 7PY 0.00000 0.03409 0.00000 0.00000 -0.84669
11 7PZ -0.28150 0.00000 0.00000 -1.06617 0.00000
12 8PX 0.00000 0.00000 4.45332 0.00000 0.00000
13 8PY 0.00000 4.45332 0.00000 0.00000 2.00843
14 8PZ 3.21716 0.00000 0.00000 -0.89725 0.00000
15 9PX 0.00000 0.00000 -0.24964 0.00000 0.00000
16 9PY 0.00000 -0.24964 0.00000 0.00000 -1.07388
17 9PZ -0.20003 0.00000 0.00000 0.06545 0.00000
18 10D 0 0.17843 0.00000 0.00000 0.52557 0.00000
19 10D+1 0.00000 0.00000 0.23369 0.00000 0.00000
20 10D-1 0.00000 0.23369 0.00000 0.00000 -0.60363
21 10D+2 0.00000 -0.24250 0.00000 0.00000 -0.69757
22 10D-2 0.00000 0.00000 -0.24250 0.00000 0.00000
23 11D 0 -1.07131 0.00000 0.00000 0.01359 0.00000
24 11D+1 0.00000 0.00000 -1.76226 0.00000 0.00000
25 11D-1 0.00000 -1.76226 0.00000 0.00000 0.00219
26 11D+2 0.00000 0.96485 0.00000 0.00000 -0.29272
27 11D-2 0.00000 0.00000 0.96485 0.00000 0.00000
28 2 H 1S -0.04133 0.01660 0.00000 -0.15561 0.19660
29 2S 0.92174 -2.96002 0.00000 -1.30054 -1.89513
30 3S 0.10111 0.30380 0.00000 0.62025 1.68939
31 4PX 0.00000 0.00000 0.03474 0.00000 0.00000
32 4PY 0.00271 0.01298 0.00000 -0.02643 0.08333
33 4PZ 0.02312 -0.00320 0.00000 -0.02512 -0.03805
34 5PX 0.00000 0.00000 -2.11339 0.00000 0.00000
35 5PY -0.58129 0.29342 0.00000 0.80598 -0.25994
36 5PZ -1.22021 0.40299 0.00000 0.38472 0.12851
37 3 H 1S -0.04133 -0.00830 0.01438 -0.15561 -0.09830
38 2S 0.92174 1.48001 -2.56345 -1.30054 0.94756
39 3S 0.10111 -0.15190 0.26310 0.62025 -0.84470
40 4PX 0.00235 0.00942 0.01842 -0.02289 -0.04476
41 4PY -0.00136 0.02930 0.00942 0.01321 0.00580
42 4PZ 0.02312 0.00160 -0.00277 -0.02512 0.01903
43 5PX -0.50341 -1.04218 -0.30828 0.69800 0.18606
44 5PY 0.29064 -1.51169 -1.04218 -0.40299 0.06233
45 5PZ -1.22021 -0.20150 0.34900 0.38472 -0.06425
46 4 H 1S -0.04133 -0.00830 -0.01438 -0.15561 -0.09830
47 2S 0.92174 1.48001 2.56345 -1.30054 0.94756
48 3S 0.10111 -0.15190 -0.26310 0.62025 -0.84470
49 4PX -0.00235 -0.00942 0.01842 0.02289 0.04476
50 4PY -0.00136 0.02930 -0.00942 0.01321 0.00580
51 4PZ 0.02312 0.00160 0.00277 -0.02512 0.01903
52 5PX 0.50341 1.04218 -0.30828 -0.69800 -0.18606
53 5PY 0.29064 -1.51169 1.04218 -0.40299 0.06233
54 5PZ -1.22021 -0.20150 -0.34900 0.38472 -0.06425
36 37 38 39 40
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.64924 0.71461 0.77170 0.77170 0.87649
1 1 Si 1S 0.00000 -0.10297 0.00000 0.00000 0.01919
2 2S 0.00000 -0.43204 0.00000 0.00000 -0.10698
3 3S 0.00000 -2.76747 0.00000 0.00000 0.15605
4 4S 0.00000 6.06108 0.00000 0.00000 13.54511
5 5S 0.00000 -5.76567 0.00000 0.00000 -3.20252
6 6PX 0.18066 0.00000 0.00000 -0.00806 0.00000
7 6PY 0.00000 0.00000 -0.00806 0.00000 0.00000
8 6PZ 0.00000 -0.02584 0.00000 0.00000 0.16346
9 7PX -0.84669 0.00000 0.00000 -0.02322 0.00000
10 7PY 0.00000 0.00000 -0.02322 0.00000 0.00000
11 7PZ 0.00000 0.11191 0.00000 0.00000 -1.03880
12 8PX 2.00843 0.00000 0.00000 1.80433 0.00000
13 8PY 0.00000 0.00000 1.80433 0.00000 0.00000
14 8PZ 0.00000 -0.52178 0.00000 0.00000 -1.84942
15 9PX -1.07388 0.00000 0.00000 -0.05166 0.00000
16 9PY 0.00000 0.00000 -0.05166 0.00000 0.00000
17 9PZ 0.00000 0.56516 0.00000 0.00000 0.42066
18 10D 0 0.00000 -0.38574 0.00000 0.00000 -1.28883
19 10D+1 -0.60363 0.00000 0.00000 -0.94027 0.00000
20 10D-1 0.00000 0.00000 -0.94027 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.79475 0.00000 0.00000
22 10D-2 -0.69757 0.00000 0.00000 0.79475 0.00000
23 11D 0 0.00000 -0.00136 0.00000 0.00000 -0.09957
24 11D+1 0.00219 0.00000 0.00000 -0.63670 0.00000
25 11D-1 0.00000 0.00000 -0.63670 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.69606 0.00000 0.00000
27 11D-2 -0.29272 0.00000 0.00000 0.69606 0.00000
28 2 H 1S 0.00000 0.06449 -0.07132 0.00000 -0.22945
29 2S 0.00000 -0.99449 -0.60735 0.00000 -4.50953
30 3S 0.00000 1.53390 0.01175 0.00000 0.64834
31 4PX -0.02004 0.00000 0.00000 0.03928 0.00000
32 4PY 0.00000 0.04781 -0.02325 0.00000 -0.01329
33 4PZ 0.00000 -0.01058 -0.02847 0.00000 0.01252
34 5PX 0.16975 0.00000 0.00000 -1.49889 0.00000
35 5PY 0.00000 -0.09493 0.18965 0.00000 1.95272
36 5PZ 0.00000 0.00749 0.76581 0.00000 -0.67824
37 3 H 1S 0.17026 0.06449 0.03566 -0.06177 -0.22945
38 2S -1.64123 -0.99449 0.30368 -0.52598 -4.50953
39 3S 1.46306 1.53390 -0.00587 0.01017 0.64834
40 4PX 0.05749 0.04141 0.02708 -0.00762 -0.01151
41 4PY -0.04476 -0.02391 0.02365 0.02708 0.00665
42 4PZ -0.03296 -0.01058 0.01424 -0.02466 0.01252
43 5PX -0.15252 -0.08221 -0.73116 -0.23248 1.69110
44 5PY 0.18606 0.04747 -1.07676 -0.73116 -0.97636
45 5PZ 0.11129 0.00749 -0.38291 0.66321 -0.67824
46 4 H 1S -0.17026 0.06449 0.03566 0.06177 -0.22945
47 2S 1.64123 -0.99449 0.30368 0.52598 -4.50953
48 3S -1.46306 1.53390 -0.00587 -0.01017 0.64834
49 4PX 0.05749 -0.04141 -0.02708 -0.00762 0.01151
50 4PY 0.04476 -0.02391 0.02365 -0.02708 0.00665
51 4PZ 0.03296 -0.01058 0.01424 0.02466 0.01252
52 5PX -0.15252 0.08221 0.73116 -0.23248 -1.69110
53 5PY -0.18606 0.04747 -1.07676 0.73116 -0.97636
54 5PZ -0.11129 0.00749 -0.38291 -0.66321 -0.67824
41 42 43 44 45
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.97487 0.97487 1.10103 1.33053 1.33053
1 1 Si 1S 0.00000 0.00000 -0.00664 0.00000 0.00000
2 2S 0.00000 0.00000 -0.02340 0.00000 0.00000
3 3S 0.00000 0.00000 -0.13310 0.00000 0.00000
4 4S 0.00000 0.00000 18.88185 0.00000 0.00000
5 5S 0.00000 0.00000 0.85162 0.00000 0.00000
6 6PX 0.00000 0.25129 0.00000 0.00000 -0.02701
7 6PY 0.25129 0.00000 0.00000 -0.02701 0.00000
8 6PZ 0.00000 0.00000 0.06610 0.00000 0.00000
9 7PX 0.00000 -1.76246 0.00000 0.00000 -0.33015
10 7PY -1.76246 0.00000 0.00000 -0.33015 0.00000
11 7PZ 0.00000 0.00000 -0.70377 0.00000 0.00000
12 8PX 0.00000 -5.83072 0.00000 0.00000 -6.22844
13 8PY -5.83072 0.00000 0.00000 -6.22844 0.00000
14 8PZ 0.00000 0.00000 -4.07173 0.00000 0.00000
15 9PX 0.00000 -0.17379 0.00000 0.00000 -0.30888
16 9PY -0.17379 0.00000 0.00000 -0.30888 0.00000
17 9PZ 0.00000 0.00000 0.12218 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.17147 0.00000 0.00000
19 10D+1 0.00000 0.75880 0.00000 0.00000 -0.12128
20 10D-1 0.75880 0.00000 0.00000 -0.12128 0.00000
21 10D+2 0.94033 0.00000 0.00000 -0.38933 0.00000
22 10D-2 0.00000 0.94033 0.00000 0.00000 -0.38933
23 11D 0 0.00000 0.00000 -1.18602 0.00000 0.00000
24 11D+1 0.00000 0.86020 0.00000 0.00000 1.41653
25 11D-1 0.86020 0.00000 0.00000 1.41653 0.00000
26 11D+2 0.85819 0.00000 0.00000 1.47216 0.00000
27 11D-2 0.00000 0.85819 0.00000 0.00000 1.47216
28 2 H 1S -0.06568 0.00000 0.96225 -1.52562 0.00000
29 2S 7.56186 0.00000 -8.15740 7.95702 0.00000
30 3S 1.08485 0.00000 -0.25173 0.73827 0.00000
31 4PX 0.00000 0.00026 0.00000 0.00000 -0.05227
32 4PY 0.05189 0.00000 -0.00789 -0.11498 0.00000
33 4PZ -0.01192 0.00000 -0.00938 0.00910 0.00000
34 5PX 0.00000 0.35429 0.00000 0.00000 0.54961
35 5PY -2.81913 0.00000 2.54228 -1.68678 0.00000
36 5PZ 0.79833 0.00000 -0.61964 0.44554 0.00000
37 3 H 1S 0.03284 -0.05688 0.96225 0.76281 -1.32122
38 2S -3.78093 6.54877 -8.15740 -3.97851 6.89098
39 3S -0.54243 0.93951 -0.25173 -0.36914 0.63936
40 4PX -0.02236 0.03898 -0.00683 0.02716 -0.09930
41 4PY 0.01316 -0.02236 0.00394 -0.06794 0.02716
42 4PZ 0.00596 -0.01033 -0.00938 -0.00455 0.00788
43 5PX 1.37413 -2.02578 2.20168 0.96838 -1.12768
44 5PY -0.43906 1.37413 -1.27114 -0.00949 0.96838
45 5PZ -0.39917 0.69138 -0.61964 -0.22277 0.38585
46 4 H 1S 0.03284 0.05688 0.96225 0.76281 1.32122
47 2S -3.78093 -6.54877 -8.15740 -3.97851 -6.89098
48 3S -0.54243 -0.93951 -0.25173 -0.36914 -0.63936
49 4PX 0.02236 0.03898 0.00683 -0.02716 -0.09930
50 4PY 0.01316 0.02236 0.00394 -0.06794 -0.02716
51 4PZ 0.00596 0.01033 -0.00938 -0.00455 -0.00788
52 5PX -1.37413 -2.02578 -2.20168 -0.96838 -1.12768
53 5PY -0.43906 -1.37413 -1.27114 -0.00949 -0.96838
54 5PZ -0.39917 -0.69138 -0.61964 -0.22277 -0.38585
46 47 48 49 50
(A2)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.78490 1.87133 1.87133 1.95721 2.07949
1 1 Si 1S 0.00000 0.00000 0.00000 0.00446 0.00000
2 2S 0.00000 0.00000 0.00000 -0.02423 0.00000
3 3S 0.00000 0.00000 0.00000 0.04859 0.00000
4 4S 0.00000 0.00000 0.00000 1.21673 0.00000
5 5S 0.00000 0.00000 0.00000 -0.32600 0.00000
6 6PX 0.00000 0.01707 0.00000 0.00000 0.02578
7 6PY 0.00000 0.00000 0.01707 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.03680 0.00000
9 7PX 0.00000 -0.04965 0.00000 0.00000 -0.08431
10 7PY 0.00000 0.00000 -0.04965 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.07317 0.00000
12 8PX 0.00000 0.38442 0.00000 0.00000 0.98408
13 8PY 0.00000 0.00000 0.38442 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -1.03407 0.00000
15 9PX 0.00000 -0.04406 0.00000 0.00000 -0.02494
16 9PY 0.00000 0.00000 -0.04406 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.02398 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.32932 0.00000
19 10D+1 0.00000 -0.25211 0.00000 0.00000 0.18007
20 10D-1 0.00000 0.00000 -0.25211 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.13202 0.00000 0.00000
22 10D-2 0.00000 -0.13202 0.00000 0.00000 -0.33626
23 11D 0 0.00000 0.00000 0.00000 0.40421 0.00000
24 11D+1 0.00000 0.28226 0.00000 0.00000 -0.56296
25 11D-1 0.00000 0.00000 0.28226 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.16508 0.00000 0.00000
27 11D-2 0.00000 0.16508 0.00000 0.00000 0.63669
28 2 H 1S 0.00000 0.00000 -0.13393 -0.03853 0.00000
29 2S 0.00000 0.00000 0.09242 -0.43509 0.00000
30 3S 0.00000 0.00000 0.07192 0.08460 0.00000
31 4PX 0.66950 0.46076 0.00000 0.00000 0.90819
32 4PY 0.00000 0.00000 0.26887 -0.13528 0.00000
33 4PZ 0.00000 0.00000 0.80994 -0.69045 0.00000
34 5PX -0.48138 -0.39119 0.00000 0.00000 -0.93913
35 5PY 0.00000 0.00000 -0.19504 0.32687 0.00000
36 5PZ 0.00000 0.00000 -0.58727 0.54215 0.00000
37 3 H 1S 0.00000 -0.11599 0.06697 -0.03853 -0.04054
38 2S 0.00000 0.08004 -0.04621 -0.43509 -0.35125
39 3S 0.00000 0.06229 -0.03596 0.08460 -0.00526
40 4PX -0.33475 0.31684 0.08309 -0.11716 0.07294
41 4PY -0.57981 0.08309 0.41279 0.06764 0.48223
42 4PZ 0.00000 0.70143 -0.40497 -0.69045 -0.39429
43 5PX 0.24069 -0.24408 -0.08493 0.28308 -0.04541
44 5PY 0.41689 -0.08493 -0.34215 -0.16343 -0.51599
45 5PZ 0.00000 -0.50859 0.29363 0.54215 0.35951
46 4 H 1S 0.00000 0.11599 0.06697 -0.03853 0.04054
47 2S 0.00000 -0.08004 -0.04621 -0.43509 0.35125
48 3S 0.00000 -0.06229 -0.03596 0.08460 0.00526
49 4PX -0.33475 0.31684 -0.08309 0.11716 0.07294
50 4PY 0.57981 -0.08309 0.41279 0.06764 -0.48223
51 4PZ 0.00000 -0.70143 -0.40497 -0.69045 0.39429
52 5PX 0.24069 -0.24408 0.08493 -0.28308 -0.04541
53 5PY -0.41689 0.08493 -0.34215 -0.16343 0.51599
54 5PZ 0.00000 0.50859 0.29363 0.54215 -0.35951
51 52 53 54
(E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 2.07949 2.11879 2.29110 2.29110
1 1 Si 1S 0.00000 0.04240 0.00000 0.00000
2 2S 0.00000 -0.05303 0.00000 0.00000
3 3S 0.00000 0.79731 0.00000 0.00000
4 4S 0.00000 1.34658 0.00000 0.00000
5 5S 0.00000 0.29356 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.20043
7 6PY 0.02578 0.00000 0.20043 0.00000
8 6PZ 0.00000 0.07129 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -1.29326
10 7PY -0.08431 0.00000 -1.29326 0.00000
11 7PZ 0.00000 -0.46774 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -1.24934
13 8PY 0.98408 0.00000 -1.24934 0.00000
14 8PZ 0.00000 -0.21721 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.39909
16 9PY -0.02494 0.00000 0.39909 0.00000
17 9PZ 0.00000 -0.04430 0.00000 0.00000
18 10D 0 0.00000 -0.35148 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.62130
20 10D-1 0.18007 0.00000 0.62130 0.00000
21 10D+2 -0.33626 0.00000 0.95395 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.95395
23 11D 0 0.00000 -0.08725 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.15277
25 11D-1 -0.56296 0.00000 0.15277 0.00000
26 11D+2 0.63669 0.00000 -0.10692 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.10692
28 2 H 1S -0.04681 -0.09082 0.58551 0.00000
29 2S -0.40559 -0.88258 1.62880 0.00000
30 3S -0.00607 -0.00818 -0.70831 0.00000
31 4PX 0.00000 0.00000 0.00000 -0.09346
32 4PY -0.20548 0.73679 -1.14458 0.00000
33 4PZ -0.45528 -0.16679 0.39222 0.00000
34 5PX 0.00000 0.00000 0.00000 0.24792
35 5PY 0.25250 0.04215 -0.21546 0.00000
36 5PZ 0.41513 -0.05962 0.00950 0.00000
37 3 H 1S 0.02340 -0.09082 -0.29276 0.50707
38 2S 0.20280 -0.88258 -0.81440 1.41058
39 3S 0.00303 -0.00818 0.35416 -0.61342
40 4PX 0.48223 0.63808 0.45515 -0.88180
41 4PY 0.62978 -0.36840 -0.35624 0.45515
42 4PZ 0.22764 -0.16679 -0.19611 0.33967
43 5PX -0.51599 0.03650 0.20065 -0.09961
44 5PY -0.64122 -0.02107 0.13207 0.20065
45 5PZ -0.20756 -0.05962 -0.00475 0.00823
46 4 H 1S 0.02340 -0.09082 -0.29276 -0.50707
47 2S 0.20280 -0.88258 -0.81440 -1.41058
48 3S 0.00303 -0.00818 0.35416 0.61342
49 4PX -0.48223 -0.63808 -0.45515 -0.88180
50 4PY 0.62978 -0.36840 -0.35624 -0.45515
51 4PZ 0.22764 -0.16679 -0.19611 -0.33967
52 5PX 0.51599 -0.03650 -0.20065 -0.09961
53 5PY -0.64122 -0.02107 0.13207 -0.20065
54 5PZ -0.20756 -0.05962 -0.00475 -0.00823
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07529
2 2S -0.29111 1.12709
3 3S 0.01796 -0.07165 0.20278
4 4S 0.02933 -0.12133 0.19746 0.28722
5 5S -0.00808 0.03503 -0.02109 -0.02006 0.00294
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 -0.00282 0.01206 -0.02381 -0.10647 0.00573
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 0.00795 -0.03342 0.06605 0.20247 -0.00421
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 0.00943 -0.03931 0.07558 0.19725 -0.00566
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 0.00119 -0.00505 0.00610 0.01172 -0.00059
18 10D 0 0.00083 -0.00368 0.00671 0.03062 -0.00024
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 0.00110 -0.00456 0.00836 0.01907 -0.00068
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 2 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792
29 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127
30 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00094 0.00398 -0.00677 -0.00336 0.00081
33 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00001 0.00006 0.00358 0.00817 -0.00026
36 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007
37 3 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792
38 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127
39 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079
40 4PX -0.00081 0.00344 -0.00586 -0.00291 0.00070
41 4PY 0.00047 -0.00199 0.00339 0.00168 -0.00041
42 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039
43 5PX 0.00001 0.00005 0.00310 0.00708 -0.00022
44 5PY 0.00000 -0.00003 -0.00179 -0.00409 0.00013
45 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007
46 4 H 1S 0.00876 -0.03550 0.06288 0.01073 -0.00792
47 2S 0.00124 -0.00496 0.00313 -0.04060 -0.00127
48 3S 0.00210 -0.00909 0.00577 0.00562 -0.00079
49 4PX 0.00081 -0.00344 0.00586 0.00291 -0.00070
50 4PY 0.00047 -0.00199 0.00339 0.00168 -0.00041
51 4PZ 0.00051 -0.00216 0.00389 0.00561 -0.00039
52 5PX -0.00001 -0.00005 -0.00310 -0.00708 0.00022
53 5PY 0.00000 -0.00003 -0.00179 -0.00409 0.00013
54 5PZ 0.00003 -0.00015 -0.00091 -0.00185 0.00007
6 7 8 9 10
6 6PX 1.01428
7 6PY 0.00000 1.01428
8 6PZ 0.00000 0.00000 1.02903
9 7PX -0.03369 0.00000 0.00000 0.11407
10 7PY 0.00000 -0.03369 0.00000 0.00000 0.11407
11 7PZ 0.00000 0.00000 -0.07589 0.00000 0.00000
12 8PX -0.02516 0.00000 0.00000 0.06272 0.00000
13 8PY 0.00000 -0.02516 0.00000 0.00000 0.06272
14 8PZ 0.00000 0.00000 -0.08658 0.00000 0.00000
15 9PX 0.00356 0.00000 0.00000 -0.00409 0.00000
16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00409
17 9PZ 0.00000 0.00000 -0.00409 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.01542 0.00000 0.00000
19 10D+1 0.00734 0.00000 0.00000 -0.01634 0.00000
20 10D-1 0.00000 0.00734 0.00000 0.00000 -0.01634
21 10D+2 0.00000 0.01160 0.00000 0.00000 -0.02568
22 10D-2 0.01160 0.00000 0.00000 -0.02568 0.00000
23 11D 0 0.00000 0.00000 -0.00700 0.00000 0.00000
24 11D+1 0.00041 0.00000 0.00000 -0.00374 0.00000
25 11D-1 0.00000 0.00041 0.00000 0.00000 -0.00374
26 11D+2 0.00000 0.00094 0.00000 0.00000 -0.00449
27 11D-2 0.00094 0.00000 0.00000 -0.00449 0.00000
28 2 H 1S 0.00000 -0.05650 0.02439 0.00000 0.12256
29 2S 0.00000 -0.03935 0.03604 0.00000 0.06261
30 3S 0.00000 -0.00531 -0.00135 0.00000 0.00528
31 4PX -0.00075 0.00000 0.00000 0.00167 0.00000
32 4PY 0.00000 0.00199 -0.00100 0.00000 -0.00610
33 4PZ 0.00000 -0.00087 -0.00168 0.00000 0.00245
34 5PX -0.00030 0.00000 0.00000 -0.00064 0.00000
35 5PY 0.00000 0.00399 -0.00684 0.00000 0.00032
36 5PZ 0.00000 -0.00125 0.00157 0.00000 0.00013
37 3 H 1S -0.04893 0.02825 0.02439 0.10614 -0.06128
38 2S -0.03408 0.01968 0.03604 0.05423 -0.03131
39 3S -0.00460 0.00266 -0.00135 0.00457 -0.00264
40 4PX 0.00131 -0.00119 -0.00086 -0.00416 0.00337
41 4PY -0.00119 -0.00006 0.00050 0.00337 -0.00027
42 4PZ -0.00075 0.00044 -0.00168 0.00212 -0.00123
43 5PX 0.00292 -0.00186 -0.00592 0.00008 -0.00041
44 5PY -0.00186 0.00077 0.00342 -0.00041 -0.00040
45 5PZ -0.00109 0.00063 0.00157 0.00012 -0.00007
46 4 H 1S 0.04893 0.02825 0.02439 -0.10614 -0.06128
47 2S 0.03408 0.01968 0.03604 -0.05423 -0.03131
48 3S 0.00460 0.00266 -0.00135 -0.00457 -0.00264
49 4PX 0.00131 0.00119 0.00086 -0.00416 -0.00337
50 4PY 0.00119 -0.00006 0.00050 -0.00337 -0.00027
51 4PZ 0.00075 0.00044 -0.00168 -0.00212 -0.00123
52 5PX 0.00292 0.00186 0.00592 0.00008 0.00041
53 5PY 0.00186 0.00077 0.00342 0.00041 -0.00040
54 5PZ 0.00109 0.00063 0.00157 -0.00012 -0.00007
11 12 13 14 15
11 7PZ 0.22971
12 8PX 0.00000 0.03453
13 8PY 0.00000 0.00000 0.03453
14 8PZ 0.20976 0.00000 0.00000 0.19312
15 9PX 0.00000 -0.00226 0.00000 0.00000 0.00015
16 9PY 0.00000 0.00000 -0.00226 0.00000 0.00000
17 9PZ 0.01052 0.00000 0.00000 0.00988 0.00000
18 10D 0 0.03836 0.00000 0.00000 0.03471 0.00000
19 10D+1 0.00000 -0.00900 0.00000 0.00000 0.00059
20 10D-1 0.00000 0.00000 -0.00900 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.01415 0.00000 0.00000
22 10D-2 0.00000 -0.01415 0.00000 0.00000 0.00093
23 11D 0 0.01910 0.00000 0.00000 0.01770 0.00000
24 11D+1 0.00000 -0.00205 0.00000 0.00000 0.00013
25 11D-1 0.00000 0.00000 -0.00205 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00246 0.00000 0.00000
27 11D-2 0.00000 -0.00246 0.00000 0.00000 0.00016
28 2 H 1S -0.05628 0.00000 0.06752 -0.04488 0.00000
29 2S -0.06433 0.00000 0.03457 -0.05718 0.00000
30 3S 0.00141 0.00000 0.00293 0.00177 0.00000
31 4PX 0.00000 0.00092 0.00000 0.00000 -0.00006
32 4PY 0.00276 0.00000 -0.00335 0.00189 0.00000
33 4PZ 0.00395 0.00000 0.00135 0.00384 0.00000
34 5PX 0.00000 -0.00035 0.00000 0.00000 0.00002
35 5PY 0.00809 0.00000 0.00015 0.00756 0.00000
36 5PZ -0.00172 0.00000 0.00008 -0.00162 0.00000
37 3 H 1S -0.05628 0.05848 -0.03376 -0.04488 -0.00385
38 2S -0.06433 0.02994 -0.01728 -0.05718 -0.00199
39 3S 0.00141 0.00253 -0.00146 0.00177 -0.00017
40 4PX 0.00239 -0.00229 0.00185 0.00164 0.00015
41 4PY -0.00138 0.00185 -0.00015 -0.00095 -0.00012
42 4PZ 0.00395 0.00117 -0.00067 0.00384 -0.00008
43 5PX 0.00701 0.00002 -0.00021 0.00655 0.00000
44 5PY -0.00405 -0.00021 -0.00022 -0.00378 0.00001
45 5PZ -0.00172 0.00007 -0.00004 -0.00162 -0.00001
46 4 H 1S -0.05628 -0.05848 -0.03376 -0.04488 0.00385
47 2S -0.06433 -0.02994 -0.01728 -0.05718 0.00199
48 3S 0.00141 -0.00253 -0.00146 0.00177 0.00017
49 4PX -0.00239 -0.00229 -0.00185 -0.00164 0.00015
50 4PY -0.00138 -0.00185 -0.00015 -0.00095 0.00012
51 4PZ 0.00395 -0.00117 -0.00067 0.00384 0.00008
52 5PX -0.00701 0.00002 0.00021 -0.00655 0.00000
53 5PY -0.00405 0.00021 -0.00022 -0.00378 -0.00001
54 5PZ -0.00172 -0.00007 -0.00004 -0.00162 0.00001
16 17 18 19 20
16 9PY 0.00015
17 9PZ 0.00000 0.00054
18 10D 0 0.00000 0.00168 0.00651
19 10D+1 0.00000 0.00000 0.00000 0.00235
20 10D-1 0.00059 0.00000 0.00000 0.00000 0.00235
21 10D+2 0.00093 0.00000 0.00000 0.00000 0.00369
22 10D-2 0.00000 0.00000 0.00000 0.00369 0.00000
23 11D 0 0.00000 0.00092 0.00312 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000
25 11D-1 0.00013 0.00000 0.00000 0.00000 0.00053
26 11D+2 0.00016 0.00000 0.00000 0.00000 0.00064
27 11D-2 0.00000 0.00000 0.00000 0.00064 0.00000
28 2 H 1S -0.00444 -0.00122 -0.01128 0.00000 -0.01761
29 2S -0.00229 -0.00258 -0.01129 0.00000 -0.00902
30 3S -0.00020 0.00017 0.00011 0.00000 -0.00077
31 4PX 0.00000 0.00000 0.00000 -0.00024 0.00000
32 4PY 0.00022 0.00000 0.00064 0.00000 0.00087
33 4PZ -0.00009 0.00023 0.00059 0.00000 -0.00035
34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
35 5PY 0.00000 0.00039 0.00133 0.00000 -0.00004
36 5PZ -0.00001 -0.00009 -0.00028 0.00000 -0.00002
37 3 H 1S 0.00222 -0.00122 -0.01128 -0.01525 0.00880
38 2S 0.00115 -0.00258 -0.01129 -0.00781 0.00451
39 3S 0.00010 0.00017 0.00011 -0.00066 0.00038
40 4PX -0.00012 0.00000 0.00055 0.00060 -0.00048
41 4PY 0.00001 0.00000 -0.00032 -0.00048 0.00004
42 4PZ 0.00004 0.00023 0.00059 -0.00030 0.00018
43 5PX 0.00001 0.00034 0.00116 0.00000 0.00005
44 5PY 0.00002 -0.00020 -0.00067 0.00005 0.00006
45 5PZ 0.00000 -0.00009 -0.00028 -0.00002 0.00001
46 4 H 1S 0.00222 -0.00122 -0.01128 0.01525 0.00880
47 2S 0.00115 -0.00258 -0.01129 0.00781 0.00451
48 3S 0.00010 0.00017 0.00011 0.00066 0.00038
49 4PX 0.00012 0.00000 -0.00055 0.00060 0.00048
50 4PY 0.00001 0.00000 -0.00032 0.00048 0.00004
51 4PZ 0.00004 0.00023 0.00059 0.00030 0.00018
52 5PX -0.00001 -0.00034 -0.00116 0.00000 -0.00005
53 5PY 0.00002 -0.00020 -0.00067 -0.00005 0.00006
54 5PZ 0.00000 -0.00009 -0.00028 0.00002 0.00001
21 22 23 24 25
21 10D+2 0.00580
22 10D-2 0.00000 0.00580
23 11D 0 0.00000 0.00000 0.00163
24 11D+1 0.00000 0.00084 0.00000 0.00012
25 11D-1 0.00084 0.00000 0.00000 0.00000 0.00012
26 11D+2 0.00101 0.00000 0.00000 0.00000 0.00015
27 11D-2 0.00000 0.00101 0.00000 0.00015 0.00000
28 2 H 1S -0.02768 0.00000 -0.00344 0.00000 -0.00400
29 2S -0.01418 0.00000 -0.00502 0.00000 -0.00204
30 3S -0.00120 0.00000 0.00021 0.00000 -0.00017
31 4PX 0.00000 -0.00038 0.00000 -0.00005 0.00000
32 4PY 0.00137 0.00000 0.00011 0.00000 0.00020
33 4PZ -0.00055 0.00000 0.00037 0.00000 -0.00008
34 5PX 0.00000 0.00014 0.00000 0.00002 0.00000
35 5PY -0.00006 0.00000 0.00069 0.00000 -0.00001
36 5PZ -0.00004 0.00000 -0.00015 0.00000 0.00000
37 3 H 1S 0.01384 -0.02397 -0.00344 -0.00346 0.00200
38 2S 0.00709 -0.01228 -0.00502 -0.00176 0.00102
39 3S 0.00060 -0.00104 0.00021 -0.00015 0.00009
40 4PX -0.00076 0.00094 0.00010 0.00014 -0.00011
41 4PY 0.00006 -0.00076 -0.00006 -0.00011 0.00001
42 4PZ 0.00028 -0.00048 0.00037 -0.00007 0.00004
43 5PX 0.00009 -0.00001 0.00060 0.00000 0.00001
44 5PY 0.00009 0.00009 -0.00035 0.00001 0.00001
45 5PZ 0.00002 -0.00003 -0.00015 0.00000 0.00000
46 4 H 1S 0.01384 0.02397 -0.00344 0.00346 0.00200
47 2S 0.00709 0.01228 -0.00502 0.00176 0.00102
48 3S 0.00060 0.00104 0.00021 0.00015 0.00009
49 4PX 0.00076 0.00094 -0.00010 0.00014 0.00011
50 4PY 0.00006 0.00076 -0.00006 0.00011 0.00001
51 4PZ 0.00028 0.00048 0.00037 0.00007 0.00004
52 5PX -0.00009 -0.00001 -0.00060 0.00000 -0.00001
53 5PY 0.00009 -0.00009 -0.00035 -0.00001 0.00001
54 5PZ 0.00002 0.00003 -0.00015 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00018
27 11D-2 0.00000 0.00018
28 2 H 1S -0.00481 0.00000 0.18019
29 2S -0.00245 0.00000 0.09297 0.05563
30 3S -0.00021 0.00000 0.00781 0.00324 0.00047
31 4PX 0.00000 -0.00007 0.00000 0.00000 0.00000
32 4PY 0.00024 0.00000 -0.01052 -0.00503 -0.00050
33 4PZ -0.00010 0.00000 0.00286 0.00057 0.00022
34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
35 5PY -0.00001 0.00000 -0.00123 -0.00210 0.00008
36 5PZ 0.00000 0.00000 0.00043 0.00055 -0.00001
37 3 H 1S 0.00241 -0.00417 -0.01793 -0.00857 -0.00081
38 2S 0.00123 -0.00213 -0.00857 0.00343 -0.00122
39 3S 0.00010 -0.00018 -0.00081 -0.00122 0.00008
40 4PX -0.00013 0.00016 0.00019 0.00040 -0.00003
41 4PY 0.00001 -0.00013 0.00169 0.00069 0.00010
42 4PZ 0.00005 -0.00008 -0.00109 -0.00146 0.00005
43 5PX 0.00002 0.00000 -0.00170 -0.00208 0.00006
44 5PY 0.00002 0.00002 0.00031 0.00086 -0.00006
45 5PZ 0.00000 0.00000 0.00018 0.00040 -0.00003
46 4 H 1S 0.00241 0.00417 -0.01793 -0.00857 -0.00081
47 2S 0.00123 0.00213 -0.00857 0.00343 -0.00122
48 3S 0.00010 0.00018 -0.00081 -0.00122 0.00008
49 4PX 0.00013 0.00016 -0.00019 -0.00040 0.00003
50 4PY 0.00001 0.00013 0.00169 0.00069 0.00010
51 4PZ 0.00005 0.00008 -0.00109 -0.00146 0.00005
52 5PX -0.00002 0.00000 0.00170 0.00208 -0.00006
53 5PY 0.00002 -0.00002 0.00031 0.00086 -0.00006
54 5PZ 0.00000 0.00000 0.00018 0.00040 -0.00003
31 32 33 34 35
31 4PX 0.00002
32 4PY 0.00000 0.00067
33 4PZ 0.00000 -0.00020 0.00016
34 5PX -0.00001 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00003 0.00016 0.00000 0.00033
36 5PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00007
37 3 H 1S 0.00156 -0.00068 -0.00109 -0.00058 -0.00163
38 2S 0.00080 0.00000 -0.00146 -0.00029 -0.00224
39 3S 0.00007 -0.00007 0.00005 -0.00002 0.00008
40 4PX -0.00006 0.00012 0.00001 0.00002 0.00005
41 4PY 0.00005 -0.00016 0.00003 -0.00002 -0.00003
42 4PZ 0.00003 0.00000 0.00008 -0.00001 0.00016
43 5PX 0.00000 0.00006 0.00013 0.00000 0.00026
44 5PY -0.00001 0.00000 -0.00009 0.00000 -0.00016
45 5PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007
46 4 H 1S -0.00156 -0.00068 -0.00109 0.00058 -0.00163
47 2S -0.00080 0.00000 -0.00146 0.00029 -0.00224
48 3S -0.00007 -0.00007 0.00005 0.00002 0.00008
49 4PX -0.00006 -0.00012 -0.00001 0.00002 -0.00005
50 4PY -0.00005 -0.00016 0.00003 0.00002 -0.00003
51 4PZ -0.00003 0.00000 0.00008 0.00001 0.00016
52 5PX 0.00000 -0.00006 -0.00013 0.00000 -0.00026
53 5PY 0.00001 0.00000 -0.00009 0.00000 -0.00016
54 5PZ 0.00000 0.00000 -0.00004 0.00000 -0.00007
36 37 38 39 40
36 5PZ 0.00002
37 3 H 1S 0.00018 0.18019
38 2S 0.00040 0.09297 0.05563
39 3S -0.00003 0.00781 0.00324 0.00047
40 4PX 0.00000 -0.00911 -0.00436 -0.00043 0.00051
41 4PY 0.00000 0.00526 0.00251 0.00025 -0.00028
42 4PZ -0.00004 0.00286 0.00057 0.00022 -0.00017
43 5PX -0.00006 -0.00107 -0.00182 0.00007 0.00002
44 5PY 0.00003 0.00062 0.00105 -0.00004 -0.00002
45 5PZ 0.00001 0.00043 0.00055 -0.00001 -0.00001
46 4 H 1S 0.00018 -0.01793 -0.00857 -0.00081 -0.00137
47 2S 0.00040 -0.00857 0.00343 -0.00122 -0.00040
48 3S -0.00003 -0.00081 -0.00122 0.00008 -0.00010
49 4PX 0.00000 0.00137 0.00040 0.00010 -0.00021
50 4PY 0.00000 -0.00101 -0.00069 -0.00002 -0.00004
51 4PZ -0.00004 -0.00109 -0.00146 0.00005 -0.00002
52 5PX 0.00006 0.00112 0.00179 -0.00008 -0.00003
53 5PY 0.00003 0.00132 0.00137 -0.00002 -0.00005
54 5PZ 0.00001 0.00018 0.00040 -0.00003 0.00000
41 42 43 44 45
41 4PY 0.00019
42 4PZ 0.00010 0.00016
43 5PX -0.00002 0.00014 0.00025
44 5PY 0.00000 -0.00008 -0.00014 0.00009
45 5PZ 0.00001 -0.00003 -0.00006 0.00004 0.00002
46 4 H 1S -0.00101 -0.00109 -0.00112 0.00132 0.00018
47 2S -0.00069 -0.00146 -0.00179 0.00137 0.00040
48 3S -0.00002 0.00005 0.00008 -0.00002 -0.00003
49 4PX 0.00004 0.00002 -0.00003 0.00005 0.00000
50 4PY -0.00001 -0.00003 -0.00002 0.00002 0.00000
51 4PZ -0.00003 0.00008 0.00014 -0.00007 -0.00004
52 5PX 0.00002 -0.00014 -0.00023 0.00013 0.00006
53 5PY 0.00002 -0.00007 -0.00013 0.00007 0.00003
54 5PZ 0.00000 -0.00004 -0.00006 0.00003 0.00001
46 47 48 49 50
46 4 H 1S 0.18019
47 2S 0.09297 0.05563
48 3S 0.00781 0.00324 0.00047
49 4PX 0.00911 0.00436 0.00043 0.00051
50 4PY 0.00526 0.00251 0.00025 0.00028 0.00019
51 4PZ 0.00286 0.00057 0.00022 0.00017 0.00010
52 5PX 0.00107 0.00182 -0.00007 0.00002 0.00002
53 5PY 0.00062 0.00105 -0.00004 0.00002 0.00000
54 5PZ 0.00043 0.00055 -0.00001 0.00001 0.00001
51 52 53 54
51 4PZ 0.00016
52 5PX -0.00014 0.00025
53 5PY -0.00008 0.00014 0.00009
54 5PZ -0.00003 0.00006 0.00004 0.00002
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07464
2 2S -0.28839 1.11584
3 3S 0.01265 -0.04963 0.15968
4 4S 0.01724 -0.07120 0.09936 0.06390
5 5S -0.00765 0.03324 -0.01757 -0.01206 0.00265
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 0.00221 -0.00877 0.01695 -0.01368 0.00241
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 -0.00414 0.01665 -0.03195 -0.02062 0.00377
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 -0.00177 0.00713 -0.01529 -0.00963 0.00175
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 0.00060 -0.00263 0.00135 0.00092 -0.00020
18 10D 0 -0.00114 0.00451 -0.00933 -0.00588 0.00107
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 0.00007 -0.00027 -0.00003 -0.00003 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 2 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935
29 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338
30 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00101 0.00426 -0.00733 -0.00464 0.00086
33 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00043 0.00189 0.00000 0.00002 0.00003
36 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000
37 3 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935
38 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338
39 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070
40 4PX -0.00087 0.00369 -0.00635 -0.00402 0.00074
41 4PY 0.00050 -0.00213 0.00367 0.00232 -0.00043
42 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023
43 5PX -0.00037 0.00164 0.00000 0.00001 0.00003
44 5PY 0.00022 -0.00095 0.00000 -0.00001 -0.00002
45 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000
46 4 H 1S 0.01093 -0.04450 0.08049 0.05082 -0.00935
47 2S 0.00442 -0.01814 0.02893 0.01812 -0.00338
48 3S 0.00197 -0.00855 0.00470 0.00321 -0.00070
49 4PX 0.00087 -0.00369 0.00635 0.00402 -0.00074
50 4PY 0.00050 -0.00213 0.00367 0.00232 -0.00043
51 4PZ 0.00028 -0.00119 0.00198 0.00125 -0.00023
52 5PX 0.00037 -0.00164 0.00000 -0.00001 -0.00003
53 5PY 0.00022 -0.00095 0.00000 -0.00001 -0.00002
54 5PZ 0.00012 -0.00055 -0.00013 -0.00008 0.00000
6 7 8 9 10
6 6PX 1.01428
7 6PY 0.00000 1.01428
8 6PZ 0.00000 0.00000 0.99048
9 7PX -0.03369 0.00000 0.00000 0.11407
10 7PY 0.00000 -0.03369 0.00000 0.00000 0.11407
11 7PZ 0.00000 0.00000 0.01681 0.00000 0.00000
12 8PX -0.02516 0.00000 0.00000 0.06272 0.00000
13 8PY 0.00000 -0.02516 0.00000 0.00000 0.06272
14 8PZ 0.00000 0.00000 -0.00062 0.00000 0.00000
15 9PX 0.00356 0.00000 0.00000 -0.00409 0.00000
16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00409
17 9PZ 0.00000 0.00000 0.00040 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
19 10D+1 0.00734 0.00000 0.00000 -0.01634 0.00000
20 10D-1 0.00000 0.00734 0.00000 0.00000 -0.01634
21 10D+2 0.00000 0.01160 0.00000 0.00000 -0.02568
22 10D-2 0.01160 0.00000 0.00000 -0.02568 0.00000
23 11D 0 0.00000 0.00000 0.00094 0.00000 0.00000
24 11D+1 0.00041 0.00000 0.00000 -0.00374 0.00000
25 11D-1 0.00000 0.00041 0.00000 0.00000 -0.00374
26 11D+2 0.00000 0.00094 0.00000 0.00000 -0.00449
27 11D-2 0.00094 0.00000 0.00000 -0.00449 0.00000
28 2 H 1S 0.00000 -0.05650 0.00773 0.00000 0.12256
29 2S 0.00000 -0.03935 0.01164 0.00000 0.06261
30 3S 0.00000 -0.00531 -0.00034 0.00000 0.00528
31 4PX -0.00075 0.00000 0.00000 0.00167 0.00000
32 4PY 0.00000 0.00199 -0.00047 0.00000 -0.00610
33 4PZ 0.00000 -0.00087 0.00013 0.00000 0.00245
34 5PX -0.00030 0.00000 0.00000 -0.00064 0.00000
35 5PY 0.00000 0.00399 -0.00345 0.00000 0.00032
36 5PZ 0.00000 -0.00125 0.00083 0.00000 0.00013
37 3 H 1S -0.04893 0.02825 0.00773 0.10614 -0.06128
38 2S -0.03408 0.01968 0.01164 0.05423 -0.03131
39 3S -0.00460 0.00266 -0.00034 0.00457 -0.00264
40 4PX 0.00131 -0.00119 -0.00040 -0.00416 0.00337
41 4PY -0.00119 -0.00006 0.00023 0.00337 -0.00027
42 4PZ -0.00075 0.00044 0.00013 0.00212 -0.00123
43 5PX 0.00292 -0.00186 -0.00298 0.00008 -0.00041
44 5PY -0.00186 0.00077 0.00172 -0.00041 -0.00040
45 5PZ -0.00109 0.00063 0.00083 0.00012 -0.00007
46 4 H 1S 0.04893 0.02825 0.00773 -0.10614 -0.06128
47 2S 0.03408 0.01968 0.01164 -0.05423 -0.03131
48 3S 0.00460 0.00266 -0.00034 -0.00457 -0.00264
49 4PX 0.00131 0.00119 0.00040 -0.00416 -0.00337
50 4PY 0.00119 -0.00006 0.00023 -0.00337 -0.00027
51 4PZ 0.00075 0.00044 0.00013 -0.00212 -0.00123
52 5PX 0.00292 0.00186 0.00298 0.00008 0.00041
53 5PY 0.00186 0.00077 0.00172 0.00041 -0.00040
54 5PZ 0.00109 0.00063 0.00083 -0.00012 -0.00007
11 12 13 14 15
11 7PZ 0.00685
12 8PX 0.00000 0.03453
13 8PY 0.00000 0.00000 0.03453
14 8PZ 0.00309 0.00000 0.00000 0.00147
15 9PX 0.00000 -0.00226 0.00000 0.00000 0.00015
16 9PY 0.00000 0.00000 -0.00226 0.00000 0.00000
17 9PZ -0.00028 0.00000 0.00000 -0.00013 0.00000
18 10D 0 0.00189 0.00000 0.00000 0.00090 0.00000
19 10D+1 0.00000 -0.00900 0.00000 0.00000 0.00059
20 10D-1 0.00000 0.00000 -0.00900 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.01415 0.00000 0.00000
22 10D-2 0.00000 -0.01415 0.00000 0.00000 0.00093
23 11D 0 0.00002 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.00205 0.00000 0.00000 0.00013
25 11D-1 0.00000 0.00000 -0.00205 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00246 0.00000 0.00000
27 11D-2 0.00000 -0.00246 0.00000 0.00000 0.00016
28 2 H 1S -0.01624 0.00000 0.06752 -0.00775 0.00000
29 2S -0.00567 0.00000 0.03457 -0.00278 0.00000
30 3S -0.00100 0.00000 0.00293 -0.00047 0.00000
31 4PX 0.00000 0.00092 0.00000 0.00000 -0.00006
32 4PY 0.00149 0.00000 -0.00335 0.00071 0.00000
33 4PZ -0.00040 0.00000 0.00135 -0.00019 0.00000
34 5PX 0.00000 -0.00035 0.00000 0.00000 0.00002
35 5PY -0.00006 0.00000 0.00015 0.00000 0.00000
36 5PZ 0.00004 0.00000 0.00008 0.00001 0.00000
37 3 H 1S -0.01624 0.05848 -0.03376 -0.00775 -0.00385
38 2S -0.00567 0.02994 -0.01728 -0.00278 -0.00199
39 3S -0.00100 0.00253 -0.00146 -0.00047 -0.00017
40 4PX 0.00129 -0.00229 0.00185 0.00061 0.00015
41 4PY -0.00074 0.00185 -0.00015 -0.00035 -0.00012
42 4PZ -0.00040 0.00117 -0.00067 -0.00019 -0.00008
43 5PX -0.00005 0.00002 -0.00021 0.00000 0.00000
44 5PY 0.00003 -0.00021 -0.00022 0.00000 0.00001
45 5PZ 0.00004 0.00007 -0.00004 0.00001 -0.00001
46 4 H 1S -0.01624 -0.05848 -0.03376 -0.00775 0.00385
47 2S -0.00567 -0.02994 -0.01728 -0.00278 0.00199
48 3S -0.00100 -0.00253 -0.00146 -0.00047 0.00017
49 4PX -0.00129 -0.00229 -0.00185 -0.00061 0.00015
50 4PY -0.00074 -0.00185 -0.00015 -0.00035 0.00012
51 4PZ -0.00040 -0.00117 -0.00067 -0.00019 0.00008
52 5PX 0.00005 0.00002 0.00021 0.00000 0.00000
53 5PY 0.00003 0.00021 -0.00022 0.00000 -0.00001
54 5PZ 0.00004 -0.00007 -0.00004 0.00001 0.00001
16 17 18 19 20
16 9PY 0.00015
17 9PZ 0.00000 0.00002
18 10D 0 0.00000 -0.00008 0.00055
19 10D+1 0.00000 0.00000 0.00000 0.00235
20 10D-1 0.00059 0.00000 0.00000 0.00000 0.00235
21 10D+2 0.00093 0.00000 0.00000 0.00000 0.00369
22 10D-2 0.00000 0.00000 0.00000 0.00369 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000
25 11D-1 0.00013 0.00000 0.00000 0.00000 0.00053
26 11D+2 0.00016 0.00000 0.00000 0.00000 0.00064
27 11D-2 0.00000 0.00000 0.00000 0.00064 0.00000
28 2 H 1S -0.00444 0.00072 -0.00473 0.00000 -0.01761
29 2S -0.00229 0.00027 -0.00170 0.00000 -0.00902
30 3S -0.00020 0.00005 -0.00029 0.00000 -0.00077
31 4PX 0.00000 0.00000 0.00000 -0.00024 0.00000
32 4PY 0.00022 -0.00007 0.00043 0.00000 0.00087
33 4PZ -0.00009 0.00002 -0.00012 0.00000 -0.00035
34 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00004
36 5PZ -0.00001 0.00000 0.00001 0.00000 -0.00002
37 3 H 1S 0.00222 0.00072 -0.00473 -0.01525 0.00880
38 2S 0.00115 0.00027 -0.00170 -0.00781 0.00451
39 3S 0.00010 0.00005 -0.00029 -0.00066 0.00038
40 4PX -0.00012 -0.00006 0.00037 0.00060 -0.00048
41 4PY 0.00001 0.00003 -0.00022 -0.00048 0.00004
42 4PZ 0.00004 0.00002 -0.00012 -0.00030 0.00018
43 5PX 0.00001 0.00000 0.00000 0.00000 0.00005
44 5PY 0.00002 0.00000 0.00000 0.00005 0.00006
45 5PZ 0.00000 0.00000 0.00001 -0.00002 0.00001
46 4 H 1S 0.00222 0.00072 -0.00473 0.01525 0.00880
47 2S 0.00115 0.00027 -0.00170 0.00781 0.00451
48 3S 0.00010 0.00005 -0.00029 0.00066 0.00038
49 4PX 0.00012 0.00006 -0.00037 0.00060 0.00048
50 4PY 0.00001 0.00003 -0.00022 0.00048 0.00004
51 4PZ 0.00004 0.00002 -0.00012 0.00030 0.00018
52 5PX -0.00001 0.00000 0.00000 0.00000 -0.00005
53 5PY 0.00002 0.00000 0.00000 -0.00005 0.00006
54 5PZ 0.00000 0.00000 0.00001 0.00002 0.00001
21 22 23 24 25
21 10D+2 0.00580
22 10D-2 0.00000 0.00580
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00084 0.00000 0.00012
25 11D-1 0.00084 0.00000 0.00000 0.00000 0.00012
26 11D+2 0.00101 0.00000 0.00000 0.00000 0.00015
27 11D-2 0.00000 0.00101 0.00000 0.00015 0.00000
28 2 H 1S -0.02768 0.00000 -0.00001 0.00000 -0.00400
29 2S -0.01418 0.00000 0.00000 0.00000 -0.00204
30 3S -0.00120 0.00000 0.00000 0.00000 -0.00017
31 4PX 0.00000 -0.00038 0.00000 -0.00005 0.00000
32 4PY 0.00137 0.00000 0.00000 0.00000 0.00020
33 4PZ -0.00055 0.00000 0.00000 0.00000 -0.00008
34 5PX 0.00000 0.00014 0.00000 0.00002 0.00000
35 5PY -0.00006 0.00000 0.00000 0.00000 -0.00001
36 5PZ -0.00004 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.01384 -0.02397 -0.00001 -0.00346 0.00200
38 2S 0.00709 -0.01228 0.00000 -0.00176 0.00102
39 3S 0.00060 -0.00104 0.00000 -0.00015 0.00009
40 4PX -0.00076 0.00094 0.00000 0.00014 -0.00011
41 4PY 0.00006 -0.00076 0.00000 -0.00011 0.00001
42 4PZ 0.00028 -0.00048 0.00000 -0.00007 0.00004
43 5PX 0.00009 -0.00001 0.00000 0.00000 0.00001
44 5PY 0.00009 0.00009 0.00000 0.00001 0.00001
45 5PZ 0.00002 -0.00003 0.00000 0.00000 0.00000
46 4 H 1S 0.01384 0.02397 -0.00001 0.00346 0.00200
47 2S 0.00709 0.01228 0.00000 0.00176 0.00102
48 3S 0.00060 0.00104 0.00000 0.00015 0.00009
49 4PX 0.00076 0.00094 0.00000 0.00014 0.00011
50 4PY 0.00006 0.00076 0.00000 0.00011 0.00001
51 4PZ 0.00028 0.00048 0.00000 0.00007 0.00004
52 5PX -0.00009 -0.00001 0.00000 0.00000 -0.00001
53 5PY 0.00009 -0.00009 0.00000 -0.00001 0.00001
54 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00018
27 11D-2 0.00000 0.00018
28 2 H 1S -0.00481 0.00000 0.17300
29 2S -0.00245 0.00000 0.08243 0.04019
30 3S -0.00021 0.00000 0.00824 0.00388 0.00044
31 4PX 0.00000 -0.00007 0.00000 0.00000 0.00000
32 4PY 0.00024 0.00000 -0.01029 -0.00469 -0.00051
33 4PZ -0.00010 0.00000 0.00365 0.00171 0.00018
34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
35 5PY -0.00001 0.00000 0.00023 0.00004 -0.00001
36 5PZ 0.00000 0.00000 0.00011 0.00009 0.00001
37 3 H 1S 0.00241 -0.00417 -0.02513 -0.01911 -0.00038
38 2S 0.00123 -0.00213 -0.01911 -0.01201 -0.00058
39 3S 0.00010 -0.00018 -0.00038 -0.00058 0.00006
40 4PX -0.00013 0.00016 0.00039 0.00069 -0.00004
41 4PY 0.00001 -0.00013 0.00158 0.00053 0.00010
42 4PZ 0.00005 -0.00008 -0.00031 -0.00031 0.00001
43 5PX 0.00002 0.00000 -0.00043 -0.00023 -0.00002
44 5PY 0.00002 0.00002 -0.00043 -0.00021 -0.00002
45 5PZ 0.00000 0.00000 -0.00014 -0.00006 -0.00001
46 4 H 1S 0.00241 0.00417 -0.02513 -0.01911 -0.00038
47 2S 0.00123 0.00213 -0.01911 -0.01201 -0.00058
48 3S 0.00010 0.00018 -0.00038 -0.00058 0.00006
49 4PX 0.00013 0.00016 -0.00039 -0.00069 0.00004
50 4PY 0.00001 0.00013 0.00158 0.00053 0.00010
51 4PZ 0.00005 0.00008 -0.00031 -0.00031 0.00001
52 5PX -0.00002 0.00000 0.00043 0.00023 0.00002
53 5PY 0.00002 -0.00002 -0.00043 -0.00021 -0.00002
54 5PZ 0.00000 0.00000 -0.00014 -0.00006 -0.00001
31 32 33 34 35
31 4PX 0.00002
32 4PY 0.00000 0.00067
33 4PZ 0.00000 -0.00022 0.00008
34 5PX -0.00001 0.00000 0.00000 0.00000
35 5PY 0.00000 -0.00001 0.00001 0.00000 0.00003
36 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
37 3 H 1S 0.00156 -0.00045 -0.00031 -0.00058 -0.00016
38 2S 0.00080 0.00033 -0.00031 -0.00029 -0.00009
39 3S 0.00007 -0.00009 0.00001 -0.00002 -0.00001
40 4PX -0.00006 0.00011 -0.00001 0.00002 0.00001
41 4PY 0.00005 -0.00016 0.00004 -0.00002 0.00000
42 4PZ 0.00003 -0.00003 0.00000 -0.00001 0.00000
43 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000
44 5PY -0.00001 0.00002 -0.00001 0.00000 -0.00001
45 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
46 4 H 1S -0.00156 -0.00045 -0.00031 0.00058 -0.00016
47 2S -0.00080 0.00033 -0.00031 0.00029 -0.00009
48 3S -0.00007 -0.00009 0.00001 0.00002 -0.00001
49 4PX -0.00006 -0.00011 0.00001 0.00002 -0.00001
50 4PY -0.00005 -0.00016 0.00004 0.00002 0.00000
51 4PZ -0.00003 -0.00003 0.00000 0.00001 0.00000
52 5PX 0.00000 -0.00002 0.00001 0.00000 0.00000
53 5PY 0.00001 0.00002 -0.00001 0.00000 -0.00001
54 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PZ 0.00000
37 3 H 1S -0.00014 0.17300
38 2S -0.00006 0.08243 0.04019
39 3S -0.00001 0.00824 0.00388 0.00044
40 4PX 0.00001 -0.00891 -0.00406 -0.00044 0.00051
41 4PY 0.00000 0.00514 0.00235 0.00026 -0.00028
42 4PZ 0.00000 0.00365 0.00171 0.00018 -0.00019
43 5PX 0.00000 0.00020 0.00004 -0.00001 -0.00001
44 5PY 0.00000 -0.00011 -0.00002 0.00000 0.00000
45 5PZ 0.00000 0.00011 0.00009 0.00001 0.00000
46 4 H 1S -0.00014 -0.02513 -0.01911 -0.00038 -0.00117
47 2S -0.00006 -0.01911 -0.01201 -0.00058 -0.00011
48 3S -0.00001 -0.00038 -0.00058 0.00006 -0.00011
49 4PX -0.00001 0.00117 0.00011 0.00011 -0.00020
50 4PY 0.00000 -0.00113 -0.00086 -0.00001 -0.00003
51 4PZ 0.00000 -0.00031 -0.00031 0.00001 -0.00004
52 5PX 0.00000 -0.00015 -0.00007 0.00000 0.00001
53 5PY 0.00000 0.00059 0.00030 0.00003 -0.00003
54 5PZ 0.00000 -0.00014 -0.00006 -0.00001 0.00001
41 42 43 44 45
41 4PY 0.00019
42 4PZ 0.00011 0.00008
43 5PX 0.00000 0.00000 0.00003
44 5PY -0.00001 0.00000 -0.00001 0.00001
45 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
46 4 H 1S -0.00113 -0.00031 0.00015 0.00059 -0.00014
47 2S -0.00086 -0.00031 0.00007 0.00030 -0.00006
48 3S -0.00001 0.00001 0.00000 0.00003 -0.00001
49 4PX 0.00003 0.00004 0.00001 0.00003 -0.00001
50 4PY -0.00001 -0.00001 0.00000 0.00001 -0.00001
51 4PZ -0.00001 0.00000 0.00000 0.00001 0.00000
52 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
53 5PY 0.00001 0.00001 0.00000 0.00000 0.00000
54 5PZ -0.00001 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 4 H 1S 0.17300
47 2S 0.08243 0.04019
48 3S 0.00824 0.00388 0.00044
49 4PX 0.00891 0.00406 0.00044 0.00051
50 4PY 0.00514 0.00235 0.00026 0.00028 0.00019
51 4PZ 0.00365 0.00171 0.00018 0.00019 0.00011
52 5PX -0.00020 -0.00004 0.00001 -0.00001 0.00000
53 5PY -0.00011 -0.00002 0.00000 0.00000 -0.00001
54 5PZ 0.00011 0.00009 0.00001 0.00000 0.00000
51 52 53 54
51 4PZ 0.00008
52 5PX 0.00000 0.00003
53 5PY 0.00000 0.00001 0.00001
54 5PZ 0.00000 0.00001 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.14993
2 2S -0.15106 2.24293
3 3S -0.00089 -0.02246 0.36246
4 4S 0.00167 -0.05109 0.25329 0.35112
5 5S -0.00026 0.00882 -0.02092 -0.02660 0.00560
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442
29 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281
30 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00001 -0.00036 0.00331 0.00109 -0.00007
33 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00001 -0.00046 -0.00210 -0.00405 0.00005
36 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000
37 3 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442
38 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281
39 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131
40 4PX 0.00000 -0.00027 0.00248 0.00081 -0.00005
41 4PY 0.00000 -0.00009 0.00083 0.00027 -0.00002
42 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001
43 5PX 0.00001 -0.00034 -0.00158 -0.00304 0.00004
44 5PY 0.00000 -0.00011 -0.00053 -0.00101 0.00001
45 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000
46 4 H 1S 0.00006 -0.00263 0.03752 0.01998 -0.00442
47 2S 0.00010 -0.00300 0.01590 -0.01464 -0.00281
48 3S 0.00005 -0.00167 0.00433 0.00588 -0.00131
49 4PX 0.00000 -0.00027 0.00248 0.00081 -0.00005
50 4PY 0.00000 -0.00009 0.00083 0.00027 -0.00002
51 4PZ 0.00000 -0.00005 0.00045 0.00030 -0.00001
52 5PX 0.00001 -0.00034 -0.00158 -0.00304 0.00004
53 5PY 0.00000 -0.00011 -0.00053 -0.00101 0.00001
54 5PZ 0.00000 -0.00005 -0.00020 -0.00031 0.00000
6 7 8 9 10
6 6PX 2.02856
7 6PY 0.00000 2.02856
8 6PZ 0.00000 0.00000 2.01950
9 7PX -0.01977 0.00000 0.00000 0.22814
10 7PY 0.00000 -0.01977 0.00000 0.00000 0.22814
11 7PZ 0.00000 0.00000 -0.01734 0.00000 0.00000
12 8PX -0.00406 0.00000 0.00000 0.07967 0.00000
13 8PY 0.00000 -0.00406 0.00000 0.00000 0.07967
14 8PZ 0.00000 0.00000 -0.00703 0.00000 0.00000
15 9PX 0.00013 0.00000 0.00000 -0.00168 0.00000
16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00168
17 9PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.00400 -0.00037 0.00000 0.09240
29 2S 0.00000 -0.00348 -0.00068 0.00000 0.04580
30 3S 0.00000 -0.00009 0.00000 0.00000 0.00097
31 4PX -0.00001 0.00000 0.00000 0.00049 0.00000
32 4PY 0.00000 -0.00023 -0.00003 0.00000 0.00364
33 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00070
34 5PX -0.00003 0.00000 0.00000 -0.00050 0.00000
35 5PY 0.00000 -0.00033 -0.00030 0.00000 -0.00009
36 5PZ 0.00000 -0.00007 0.00009 0.00000 0.00005
37 3 H 1S -0.00300 -0.00100 -0.00037 0.06930 0.02310
38 2S -0.00261 -0.00087 -0.00068 0.03435 0.01145
39 3S -0.00007 -0.00002 0.00000 0.00073 0.00024
40 4PX -0.00011 -0.00007 -0.00002 0.00155 0.00129
41 4PY -0.00007 0.00000 -0.00001 0.00129 -0.00002
42 4PZ -0.00003 -0.00001 0.00000 0.00053 0.00018
43 5PX -0.00011 -0.00015 -0.00023 0.00000 -0.00019
44 5PY -0.00015 0.00004 -0.00008 -0.00019 -0.00020
45 5PZ -0.00005 -0.00002 0.00009 0.00003 0.00001
46 4 H 1S -0.00300 -0.00100 -0.00037 0.06930 0.02310
47 2S -0.00261 -0.00087 -0.00068 0.03435 0.01145
48 3S -0.00007 -0.00002 0.00000 0.00073 0.00024
49 4PX -0.00011 -0.00007 -0.00002 0.00155 0.00129
50 4PY -0.00007 0.00000 -0.00001 0.00129 -0.00002
51 4PZ -0.00003 -0.00001 0.00000 0.00053 0.00018
52 5PX -0.00011 -0.00015 -0.00023 0.00000 -0.00019
53 5PY -0.00015 0.00004 -0.00008 -0.00019 -0.00020
54 5PZ -0.00005 -0.00002 0.00009 0.00003 0.00001
11 12 13 14 15
11 7PZ 0.23656
12 8PX 0.00000 0.06907
13 8PY 0.00000 0.00000 0.06907
14 8PZ 0.13518 0.00000 0.00000 0.19459
15 9PX 0.00000 -0.00285 0.00000 0.00000 0.00030
16 9PY 0.00000 0.00000 -0.00285 0.00000 0.00000
17 9PZ 0.00211 0.00000 0.00000 0.00613 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 2 H 1S 0.00882 0.00000 0.05872 0.00739 0.00000
29 2S 0.00826 0.00000 0.04171 0.01168 0.00000
30 3S -0.00001 0.00000 0.00160 -0.00011 0.00000
31 4PX 0.00000 0.00030 0.00000 0.00000 -0.00001
32 4PY 0.00061 0.00000 0.00013 0.00015 0.00000
33 4PZ 0.00035 0.00000 0.00016 0.00053 0.00000
34 5PX 0.00000 -0.00042 0.00000 0.00000 0.00002
35 5PY 0.00139 0.00000 0.00004 0.00115 0.00000
36 5PZ -0.00056 0.00000 0.00002 -0.00090 0.00000
37 3 H 1S 0.00882 0.04404 0.01468 0.00739 -0.00120
38 2S 0.00826 0.03128 0.01043 0.01168 -0.00133
39 3S -0.00001 0.00120 0.00040 -0.00011 -0.00012
40 4PX 0.00046 -0.00012 0.00029 0.00011 0.00001
41 4PY 0.00015 0.00029 -0.00003 0.00004 0.00000
42 4PZ 0.00035 0.00012 0.00004 0.00053 0.00000
43 5PX 0.00104 0.00001 -0.00009 0.00086 0.00000
44 5PY 0.00035 -0.00009 -0.00022 0.00029 0.00000
45 5PZ -0.00056 0.00002 0.00001 -0.00090 0.00000
46 4 H 1S 0.00882 0.04404 0.01468 0.00739 -0.00120
47 2S 0.00826 0.03128 0.01043 0.01168 -0.00133
48 3S -0.00001 0.00120 0.00040 -0.00011 -0.00012
49 4PX 0.00046 -0.00012 0.00029 0.00011 0.00001
50 4PY 0.00015 0.00029 -0.00003 0.00004 0.00000
51 4PZ 0.00035 0.00012 0.00004 0.00053 0.00000
52 5PX 0.00104 0.00001 -0.00009 0.00086 0.00000
53 5PY 0.00035 -0.00009 -0.00022 0.00029 0.00000
54 5PZ -0.00056 0.00002 0.00001 -0.00090 0.00000
16 17 18 19 20
16 9PY 0.00030
17 9PZ 0.00000 0.00055
18 10D 0 0.00000 0.00000 0.00706
19 10D+1 0.00000 0.00000 0.00000 0.00469
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00469
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 0.00171 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00058 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00058
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 2 H 1S -0.00160 0.00003 0.00267 0.00000 0.00830
29 2S -0.00178 0.00029 0.00100 0.00000 0.00197
30 3S -0.00016 -0.00003 0.00000 0.00000 0.00001
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
32 4PY 0.00002 0.00000 0.00002 0.00000 0.00033
33 4PZ 0.00000 0.00002 -0.00009 0.00000 -0.00016
34 5PX 0.00000 0.00000 0.00000 -0.00002 0.00000
35 5PY 0.00000 0.00001 -0.00015 0.00000 0.00000
36 5PZ 0.00000 -0.00003 0.00005 0.00000 -0.00002
37 3 H 1S -0.00040 0.00003 0.00267 0.00622 0.00207
38 2S -0.00044 0.00029 0.00100 0.00147 0.00049
39 3S -0.00004 -0.00003 0.00000 0.00001 0.00000
40 4PX 0.00000 0.00000 0.00002 0.00014 0.00012
41 4PY 0.00000 0.00000 0.00001 0.00012 0.00000
42 4PZ 0.00000 0.00002 -0.00009 -0.00012 -0.00004
43 5PX 0.00000 0.00001 -0.00011 0.00000 -0.00001
44 5PY 0.00001 0.00000 -0.00004 -0.00001 -0.00001
45 5PZ 0.00000 -0.00003 0.00005 -0.00001 0.00000
46 4 H 1S -0.00040 0.00003 0.00267 0.00622 0.00207
47 2S -0.00044 0.00029 0.00100 0.00147 0.00049
48 3S -0.00004 -0.00003 0.00000 0.00001 0.00000
49 4PX 0.00000 0.00000 0.00002 0.00014 0.00012
50 4PY 0.00000 0.00000 0.00001 0.00012 0.00000
51 4PZ 0.00000 0.00002 -0.00009 -0.00012 -0.00004
52 5PX 0.00000 0.00001 -0.00011 0.00000 -0.00001
53 5PY 0.00001 0.00000 -0.00004 -0.00001 -0.00001
54 5PZ 0.00000 -0.00003 0.00005 -0.00001 0.00000
21 22 23 24 25
21 10D+2 0.01160
22 10D-2 0.00000 0.01160
23 11D 0 0.00000 0.00000 0.00164
24 11D+1 0.00000 0.00000 0.00000 0.00025
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00025
26 11D+2 0.00111 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00111 0.00000 0.00000 0.00000
28 2 H 1S 0.02020 0.00000 0.00044 0.00000 0.00144
29 2S 0.00479 0.00000 0.00063 0.00000 0.00073
30 3S 0.00003 0.00000 -0.00001 0.00000 0.00001
31 4PX 0.00000 -0.00024 0.00000 0.00001 0.00000
32 4PY 0.00037 0.00000 -0.00001 0.00000 0.00000
33 4PZ 0.00016 0.00000 -0.00004 0.00000 -0.00003
34 5PX 0.00000 0.00011 0.00000 -0.00001 0.00000
35 5PY 0.00001 0.00000 -0.00017 0.00000 0.00000
36 5PZ 0.00001 0.00000 0.00004 0.00000 0.00000
37 3 H 1S 0.00505 0.01515 0.00044 0.00108 0.00036
38 2S 0.00120 0.00359 0.00063 0.00054 0.00018
39 3S 0.00001 0.00002 -0.00001 0.00001 0.00000
40 4PX -0.00012 0.00034 -0.00001 0.00000 0.00001
41 4PY 0.00003 -0.00012 0.00000 0.00001 0.00000
42 4PZ 0.00004 0.00012 -0.00004 -0.00002 -0.00001
43 5PX 0.00004 0.00000 -0.00012 0.00000 0.00000
44 5PY 0.00005 0.00004 -0.00004 0.00000 0.00000
45 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000
46 4 H 1S 0.00505 0.01515 0.00044 0.00108 0.00036
47 2S 0.00120 0.00359 0.00063 0.00054 0.00018
48 3S 0.00001 0.00002 -0.00001 0.00001 0.00000
49 4PX -0.00012 0.00034 -0.00001 0.00000 0.00001
50 4PY 0.00003 -0.00012 0.00000 0.00001 0.00000
51 4PZ 0.00004 0.00012 -0.00004 -0.00002 -0.00001
52 5PX 0.00004 0.00000 -0.00012 0.00000 0.00000
53 5PY 0.00005 0.00004 -0.00004 0.00000 0.00000
54 5PZ 0.00000 0.00000 0.00004 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00035
27 11D-2 0.00000 0.00035
28 2 H 1S 0.00268 0.00000 0.35319
29 2S 0.00136 0.00000 0.12012 0.09583
30 3S 0.00002 0.00000 0.00488 0.00504 0.00091
31 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
32 4PY -0.00005 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
34 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
35 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00067 0.00201 -0.00025 -0.00235 -0.00020
38 2S 0.00034 0.00102 -0.00235 -0.00233 -0.00076
39 3S 0.00001 0.00002 -0.00020 -0.00076 0.00010
40 4PX -0.00004 -0.00001 0.00000 -0.00004 0.00000
41 4PY 0.00000 -0.00004 0.00002 0.00008 0.00001
42 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
43 5PX 0.00001 0.00000 0.00020 0.00046 0.00000
44 5PY 0.00001 0.00001 -0.00002 0.00022 -0.00002
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 H 1S 0.00067 0.00201 -0.00025 -0.00235 -0.00020
47 2S 0.00034 0.00102 -0.00235 -0.00233 -0.00076
48 3S 0.00001 0.00002 -0.00020 -0.00076 0.00010
49 4PX -0.00004 -0.00001 0.00000 -0.00004 0.00000
50 4PY 0.00000 -0.00004 0.00002 0.00008 0.00001
51 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
52 5PX 0.00001 0.00000 0.00020 0.00046 0.00000
53 5PY 0.00001 0.00001 -0.00002 0.00022 -0.00002
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4PX 0.00005
32 4PY 0.00000 0.00134
33 4PZ 0.00000 0.00000 0.00024
34 5PX -0.00001 0.00000 0.00000 0.00001
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00036
36 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
37 3 H 1S 0.00001 0.00001 0.00000 -0.00011 0.00029
38 2S 0.00006 -0.00002 0.00000 -0.00012 0.00080
39 3S 0.00000 0.00001 0.00000 -0.00001 -0.00001
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00001 0.00000 0.00000 0.00008
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 H 1S 0.00001 0.00001 0.00000 -0.00011 0.00029
47 2S 0.00006 -0.00002 0.00000 -0.00012 0.00080
48 3S 0.00000 0.00001 0.00000 -0.00001 -0.00001
49 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PX 0.00000 0.00001 0.00000 0.00000 0.00008
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PZ 0.00002
37 3 H 1S 0.00000 0.35319
38 2S 0.00000 0.12012 0.09583
39 3S 0.00000 0.00488 0.00504 0.00091
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 4 H 1S 0.00000 -0.00025 -0.00235 -0.00020 0.00002
47 2S 0.00000 -0.00235 -0.00233 -0.00076 0.00004
48 3S 0.00000 -0.00020 -0.00076 0.00010 0.00001
49 4PX 0.00000 0.00002 0.00004 0.00001 0.00000
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PX 0.00000 0.00018 0.00068 -0.00002 0.00000
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4PY 0.00037
42 4PZ 0.00000 0.00024
43 5PX 0.00000 0.00000 0.00027
44 5PY 0.00000 0.00000 0.00000 0.00010
45 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00002
46 4 H 1S 0.00000 0.00000 0.00018 0.00000 0.00000
47 2S 0.00000 0.00000 0.00068 0.00000 0.00000
48 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
49 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
53 5PY 0.00000 0.00000 0.00000 0.00002 0.00000
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 4 H 1S 0.35319
47 2S 0.12012 0.09583
48 3S 0.00488 0.00504 0.00091
49 4PX 0.00000 0.00000 0.00000 0.00102
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00037
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54
51 4PZ 0.00024
52 5PX 0.00000 0.00027
53 5PY 0.00000 0.00000 0.00010
54 5PZ -0.00001 0.00000 0.00000 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00007 1.00004 1.00004 0.00000
2 2S 2.00247 1.00155 1.00092 0.00063
3 3S 0.74909 0.40609 0.34300 0.06309
4 4S 0.55313 0.33938 0.21374 0.12564
5 5S -0.05906 -0.03109 -0.02797 -0.00312
6 6PX 1.99244 0.99622 0.99622 0.00000
7 6PY 1.99244 0.99622 0.99622 0.00000
8 6PZ 1.99122 0.99684 0.99437 0.00247
9 7PX 0.50153 0.25076 0.25076 0.00000
10 7PY 0.50153 0.25076 0.25076 0.00000
11 7PZ 0.41310 0.39086 0.02224 0.36862
12 8PX 0.29522 0.14761 0.14761 0.00000
13 8PY 0.29522 0.14761 0.14761 0.00000
14 8PZ 0.38850 0.38012 0.00838 0.37175
15 9PX -0.00937 -0.00469 -0.00469 0.00000
16 9PY -0.00937 -0.00469 -0.00469 0.00000
17 9PZ 0.00959 0.00995 -0.00036 0.01031
18 10D 0 0.01932 0.01592 0.00340 0.01252
19 10D+1 0.02097 0.01048 0.01048 0.00000
20 10D-1 0.02097 0.01048 0.01048 0.00000
21 10D+2 0.05087 0.02544 0.02544 0.00000
22 10D-2 0.05087 0.02544 0.02544 0.00000
23 11D 0 0.00603 0.00602 0.00001 0.00602
24 11D+1 0.00405 0.00202 0.00202 0.00000
25 11D-1 0.00405 0.00202 0.00202 0.00000
26 11D+2 0.00750 0.00375 0.00375 0.00000
27 11D-2 0.00750 0.00375 0.00375 0.00000
28 2 H 1S 0.72062 0.36584 0.35478 0.01107
29 2S 0.31935 0.16174 0.15761 0.00413
30 3S 0.01860 0.00950 0.00910 0.00039
31 4PX 0.00074 0.00037 0.00037 0.00000
32 4PY 0.01027 0.00515 0.00512 0.00003
33 4PZ 0.00248 0.00186 0.00062 0.00124
34 5PX -0.00129 -0.00065 -0.00065 0.00000
35 5PY -0.00219 -0.00161 -0.00058 -0.00103
36 5PZ -0.00187 -0.00184 -0.00003 -0.00181
37 3 H 1S 0.72062 0.36584 0.35478 0.01107
38 2S 0.31935 0.16174 0.15761 0.00413
39 3S 0.01860 0.00950 0.00910 0.00039
40 4PX 0.00789 0.00396 0.00393 0.00002
41 4PY 0.00312 0.00156 0.00156 0.00001
42 4PZ 0.00248 0.00186 0.00062 0.00124
43 5PX -0.00196 -0.00137 -0.00060 -0.00077
44 5PY -0.00152 -0.00089 -0.00063 -0.00026
45 5PZ -0.00187 -0.00184 -0.00003 -0.00181
46 4 H 1S 0.72062 0.36584 0.35478 0.01107
47 2S 0.31935 0.16174 0.15761 0.00413
48 3S 0.01860 0.00950 0.00910 0.00039
49 4PX 0.00789 0.00396 0.00393 0.00002
50 4PY 0.00312 0.00156 0.00156 0.00001
51 4PZ 0.00248 0.00186 0.00062 0.00124
52 5PX -0.00196 -0.00137 -0.00060 -0.00077
53 5PY -0.00152 -0.00089 -0.00063 -0.00026
54 5PZ -0.00187 -0.00184 -0.00003 -0.00181
Condensed to atoms (all electrons):
1 2 3 4
1 Si 12.692754 0.369036 0.369036 0.369036
2 H 0.369036 0.711997 -0.007160 -0.007160
3 H 0.369036 -0.007160 0.711997 -0.007160
4 H 0.369036 -0.007160 -0.007160 0.711997
Atomic-Atomic Spin Densities.
1 2 3 4
1 Si 1.069533 -0.037207 -0.037207 -0.037207
2 H -0.037207 0.036353 0.007442 0.007442
3 H -0.037207 0.007442 0.036353 0.007442
4 H -0.037207 0.007442 0.007442 0.036353
Mulliken charges and spin densities:
1 2
1 Si 0.200139 0.957911
2 H -0.066713 0.014030
3 H -0.066713 0.014030
4 H -0.066713 0.014030
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 59.6283
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.0175 Tot= 0.0175
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.2129 YY= -16.2129 ZZ= -16.5372
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.1081 YY= 0.1081 ZZ= -0.2162
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.9831 ZZZ= -2.1500 XYY= 0.0000
XXY= 0.9831 XXZ= 0.4168 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.4168 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -43.5905 YYYY= -43.5905 ZZZZ= -33.8645 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2264 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.5302 XXZZ= -12.8225 YYZZ= -12.8225
XXYZ= 0.2264 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.561722606086D+01 E-N=-7.240084389129D+02 KE= 2.905707081006D+02
Symmetry A' KE= 2.645330852825D+02
Symmetry A" KE= 2.603762281808D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.796050 92.241191
2 (A1)--O -6.144562 13.243166
3 (E)--O -4.256774 12.194974
4 (E)--O -4.247443 12.194974
5 (A1)--O -4.247443 12.196153
6 (A1)--O -0.731160 1.057252
7 (E)--O -0.495063 0.823838
8 (E)--O -0.495063 0.823838
9 (A1)--O -0.334680 1.019938
10 (A1)--V 0.038970 0.104204
11 (E)--V 0.060288 0.082713
12 (E)--V 0.060288 0.082713
13 (A1)--V 0.071034 0.120157
14 (E)--V 0.089695 0.142624
15 (E)--V 0.089695 0.142624
16 (A1)--V 0.148164 0.272774
17 (A1)--V 0.182284 0.607725
18 (E)--V 0.183062 0.484634
19 (E)--V 0.183062 0.484634
20 (E)--V 0.199394 0.294753
21 (E)--V 0.199394 0.294753
22 (A1)--V 0.321827 0.641600
23 (E)--V 0.360509 0.551349
24 (E)--V 0.360509 0.551349
25 (E)--V 0.381122 0.643906
26 (E)--V 0.381122 0.643906
27 (A1)--V 0.390647 0.712941
28 (A2)--V 0.439418 0.505377
29 (E)--V 0.454128 0.533447
30 (E)--V 0.454128 0.533447
31 (A1)--V 0.491131 0.640100
32 (E)--V 0.530474 0.667352
33 (E)--V 0.530474 0.667352
34 (A1)--V 0.615634 1.547216
35 (E)--V 0.649236 1.409657
36 (E)--V 0.649236 1.409657
37 (A1)--V 0.714611 1.694936
38 (E)--V 0.771697 1.108829
39 (E)--V 0.771697 1.108829
40 (A1)--V 0.876487 1.744323
41 (E)--V 0.974872 2.094022
42 (E)--V 0.974872 2.094022
43 (A1)--V 1.101026 1.770276
44 (E)--V 1.330527 2.102860
45 (E)--V 1.330527 2.102860
46 (A2)--V 1.784901 2.125995
47 (E)--V 1.871328 2.221157
48 (E)--V 1.871328 2.221157
49 (A1)--V 1.957206 2.322395
50 (E)--V 2.079488 2.431912
51 (E)--V 2.079488 2.431912
52 (A1)--V 2.118786 2.911097
53 (E)--V 2.291097 3.229818
54 (E)--V 2.291097 3.229818
Total kinetic energy from orbitals= 2.915906465250D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.52891 -470.06086 -167.72940 -156.79542
2 H(1) 0.00656 29.30287 10.45599 9.77439
3 H(1) 0.00656 29.30287 10.45599 9.77439
4 H(1) 0.00656 29.30287 10.45599 9.77439
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.671839 -0.671839 1.343679
2 Atom -0.016289 0.009805 0.006483
3 Atom 0.003282 -0.009765 0.006483
4 Atom 0.003282 -0.009765 0.006483
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.011094
3 Atom -0.011299 -0.009607 0.005547
4 Atom 0.011299 0.009607 0.005547
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.6718 71.271 25.431 23.774 0.9148 -0.4039 0.0000
1 Si(29) Bbb -0.6718 71.271 25.431 23.774 0.4039 0.9148 0.0000
Bcc 1.3437 -142.543 -50.863 -47.547 0.0000 0.0000 1.0000
Baa -0.0163 -8.691 -3.101 -2.899 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.0000 0.6527 0.7577
Bcc 0.0194 10.330 3.686 3.446 0.0000 0.7577 -0.6527
Baa -0.0163 -8.691 -3.101 -2.899 0.5000 0.8660 0.0000
3 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.5652 -0.3263 0.7577
Bcc 0.0194 10.330 3.686 3.446 0.6561 -0.3788 -0.6527
Baa -0.0163 -8.691 -3.101 -2.899 -0.5000 0.8660 0.0000
4 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 -0.5652 -0.3263 0.7577
Bcc 0.0194 10.330 3.686 3.446 0.6561 0.3788 0.6527
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:45:06 2019, MaxMem= 13421772800 cpu: 6.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H3Si1(2)\LOOS\04-Apr-
2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H
,1,1.48480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,
1,1.48480778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=
2-A1\HF=-290.6244047\MP2=-290.7243444\MP3=-290.7463265\PUHF=-290.62440
47\PMP2-0=-290.7243444\MP4SDQ=-290.750882\CCSD=-290.752103\CCSD(T)=-29
0.7547155\RMSD=4.049e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@
The impersonal hand of government can
never replace the helping hand of a neighbor.
-- Hubert H. Humphrey
Job cpu time: 0 days 0 hours 17 minutes 9.5 seconds.
File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:45:06 2019.
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