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srDFT_G2/G09/Large_core/Molecules/avdz/SiH2_3B1.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=SiH2_3B1.inp
Output=SiH2_3B1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-114477.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114478.
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 19:43:40 2019, MaxMem= 13421772800 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
Si
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.48656
A 59.20731
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 28 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 19:43:40 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 1.276995 0.000000 0.761021
3 1 0 -1.276995 0.000000 0.761021
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 Si 0.000000
2 H 1.486563 0.000000
3 H 1.486563 2.553990 0.000000
Stoichiometry H2Si(3)
Framework group C2V[C2(Si),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.095128
2 1 0 0.000000 1.276995 -0.665893
3 1 0 0.000000 -1.276995 -0.665893
---------------------------------------------------------------------
Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311
Leave Link 202 at Thu Apr 4 19:43:41 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 67 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726
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 0.179765175726
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 0.179765175726
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 0.179765175726
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726
0.3320000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726
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 0.179765175726
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 0.179765175726
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726
0.2500000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726
0.2750000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726
0.8230000000D-01 0.1000000000D+01
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.413170811704 -1.258356230081
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 2.413170811704 -1.258356230081
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.413170811704 -1.258356230081
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.413170811704 -1.258356230081
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.413170811704 -1.258356230081
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.413170811704 -1.258356230081
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 0.000000000000 -2.413170811704 -1.258356230081
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.413170811704 -1.258356230081
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.413170811704 -1.258356230081
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.413170811704 -1.258356230081
0.1410000000D+00 0.1000000000D+01
There are 22 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 13 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 13 symmetry adapted basis functions of B2 symmetry.
45 basis functions, 103 primitive gaussians, 47 cartesian basis functions
9 alpha electrons 7 beta electrons
nuclear repulsion energy 10.1744581641 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 45 RedAO= T EigKep= 2.05D-03 NBF= 20 4 8 13
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
Leave Link 302 at Thu Apr 4 19:43:41 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 19:43:41 2019, MaxMem= 13421772800 cpu: 0.5
(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= -289.666178777826
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
(B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B1) (A1)
(A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2)
(B2) (B1) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 3-B1.
Leave Link 401 at Thu Apr 4 19:43:41 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=1419634.
IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157
LenX= 13421457157 LenY= 13421454507
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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -289.987607620349
DIIS: error= 2.76D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -289.987607620349 IErMin= 1 ErrMin= 2.76D-02
ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 2.83D-02
IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.155 Goal= None Shift= 0.000
GapD= 0.155 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.37D-03 MaxDP=7.91D-02 OVMax= 9.49D-02
Cycle 2 Pass 1 IDiag 1:
E= -289.996606169312 Delta-E= -0.008998548964 Rises=F Damp=T
DIIS: error= 1.37D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -289.996606169312 IErMin= 2 ErrMin= 1.37D-02
ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-03 BMatP= 2.83D-02
IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
Coeff-Com: -0.828D+00 0.183D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.715D+00 0.171D+01
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=4.60D-03 MaxDP=6.24D-02 DE=-9.00D-03 OVMax= 9.20D-02
Cycle 3 Pass 1 IDiag 1:
E= -290.005900322912 Delta-E= -0.009294153600 Rises=F Damp=F
DIIS: error= 9.49D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.005900322912 IErMin= 3 ErrMin= 9.49D-03
ErrMax= 9.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 6.73D-03
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.49D-02
Coeff-Com: -0.540D+00 0.104D+01 0.498D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.488D+00 0.943D+00 0.545D+00
Gap= 0.113 Goal= None Shift= 0.000
RMSDP=3.04D-03 MaxDP=7.41D-02 DE=-9.29D-03 OVMax= 6.24D-02
Cycle 4 Pass 1 IDiag 1:
E= -290.009698832110 Delta-E= -0.003798509198 Rises=F Damp=F
DIIS: error= 4.71D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.009698832110 IErMin= 4 ErrMin= 4.71D-03
ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 1.70D-03
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02
Coeff-Com: -0.370D+00 0.706D+00 0.175D+00 0.489D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.353D+00 0.673D+00 0.167D+00 0.513D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=5.01D-04 MaxDP=1.30D-02 DE=-3.80D-03 OVMax= 9.13D-03
Cycle 5 Pass 1 IDiag 1:
E= -290.010013458477 Delta-E= -0.000314626367 Rises=F Damp=F
DIIS: error= 3.66D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.010013458477 IErMin= 5 ErrMin= 3.66D-03
ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.72D-04
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02
Coeff-Com: 0.185D-01-0.386D-01-0.403D+00-0.101D+01 0.244D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.178D-01-0.372D-01-0.388D+00-0.977D+00 0.238D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.56D-03 MaxDP=2.58D-02 DE=-3.15D-04 OVMax= 2.84D-02
Cycle 6 Pass 1 IDiag 1:
E= -290.010577688037 Delta-E= -0.000564229561 Rises=F Damp=F
DIIS: error= 2.63D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.010577688037 IErMin= 6 ErrMin= 2.63D-04
ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.76D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
Coeff-Com: 0.998D-02-0.215D-01-0.221D-01-0.334D+00 0.464D+00 0.904D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.995D-02-0.215D-01-0.220D-01-0.333D+00 0.463D+00 0.904D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=6.74D-04 MaxDP=1.22D-02 DE=-5.64D-04 OVMax= 5.52D-03
Cycle 7 Pass 1 IDiag 1:
E= -290.010587104501 Delta-E= -0.000009416464 Rises=F Damp=F
DIIS: error= 1.04D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.010587104501 IErMin= 7 ErrMin= 1.04D-04
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 3.82D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
Coeff-Com: 0.588D-04 0.303D-04 0.366D-01 0.456D-01-0.146D+00 0.224D+00
Coeff-Com: 0.839D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.588D-04 0.303D-04 0.366D-01 0.455D-01-0.146D+00 0.224D+00
Coeff: 0.840D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.96D-04 MaxDP=5.71D-03 DE=-9.42D-06 OVMax= 2.16D-03
Cycle 8 Pass 1 IDiag 1:
E= -290.010588119018 Delta-E= -0.000001014516 Rises=F Damp=F
DIIS: error= 4.04D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.010588119018 IErMin= 8 ErrMin= 4.04D-05
ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 4.50D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03
Coeff-Com: 0.283D+00 0.735D+00
Coeff: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03
Coeff: 0.283D+00 0.735D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.01D-04 MaxDP=1.91D-03 DE=-1.01D-06 OVMax= 7.25D-04
Cycle 9 Pass 1 IDiag 1:
E= -290.010588283003 Delta-E= -0.000000163985 Rises=F Damp=F
DIIS: error= 7.70D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.010588283003 IErMin= 9 ErrMin= 7.70D-06
ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 5.81D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01
Coeff-Com: -0.151D-01 0.105D+00 0.924D+00
Coeff: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01
Coeff: -0.151D-01 0.105D+00 0.924D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.71D-05 MaxDP=3.29D-04 DE=-1.64D-07 OVMax= 1.26D-04
Cycle 10 Pass 1 IDiag 1:
E= -290.010588288296 Delta-E= -0.000000005293 Rises=F Damp=F
DIIS: error= 3.61D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -290.010588288296 IErMin=10 ErrMin= 3.61D-06
ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.95D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02
Coeff-Com: -0.240D-01-0.216D-01 0.245D+00 0.804D+00
Coeff: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02
Coeff: -0.240D-01-0.216D-01 0.245D+00 0.804D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=2.73D-06 MaxDP=4.60D-05 DE=-5.29D-09 OVMax= 4.71D-05
Cycle 11 Pass 1 IDiag 1:
E= -290.010588288954 Delta-E= -0.000000000658 Rises=F Damp=F
DIIS: error= 4.94D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -290.010588288954 IErMin=11 ErrMin= 4.94D-07
ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03
Coeff-Com: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01
Coeff: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03
Coeff: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.19D-07 MaxDP=8.23D-06 DE=-6.58D-10 OVMax= 5.72D-06
Cycle 12 Pass 1 IDiag 1:
E= -290.010588288978 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 1.54D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -290.010588288978 IErMin=12 ErrMin= 1.54D-07
ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 8.37D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03
Coeff-Com: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00
Coeff: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03
Coeff: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=1.72D-07 MaxDP=4.78D-06 DE=-2.35D-11 OVMax= 1.38D-06
Cycle 13 Pass 1 IDiag 1:
E= -290.010588288979 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.85D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -290.010588288979 IErMin=13 ErrMin= 5.85D-08
ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-14 BMatP= 7.71D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04
Coeff-Com: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00
Coeff-Com: 0.932D+00
Coeff: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04
Coeff: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00
Coeff: 0.932D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.75D-08 MaxDP=8.33D-07 DE=-1.48D-12 OVMax= 3.24D-07
Cycle 14 Pass 1 IDiag 1:
E= -290.010588288980 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.72D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -290.010588288980 IErMin=14 ErrMin= 2.72D-08
ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 6.43D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04
Coeff-Com: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01
Coeff-Com: 0.552D-01 0.982D+00
Coeff: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04
Coeff: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01
Coeff: 0.552D-01 0.982D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=5.98D-09 MaxDP=1.17D-07 DE=-1.14D-13 OVMax= 2.00D-07
SCF Done: E(ROHF) = -290.010588289 A.U. after 14 cycles
NFock= 14 Conv=0.60D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 2.899745688172D+02 PE=-7.118954492973D+02 EE= 1.217358340270D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 11.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 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 2.05D-04
Largest core mixing into a valence orbital is 9.47D-05
Largest valence mixing into a core orbital is 2.26D-04
Largest core mixing into a valence orbital is 8.99D-05
Range of M.O.s used for correlation: 6 45
NBasis= 45 NAE= 9 NBE= 7 NFC= 5 NFV= 0
NROrb= 40 NOA= 4 NOB= 2 NVA= 36 NVB= 38
**** Warning!!: The largest alpha MO coefficient is 0.11258053D+02
**** Warning!!: The largest beta MO coefficient is 0.11833878D+02
Singles contribution to E2= -0.1115920196D-02
Leave Link 801 at Thu Apr 4 19:43:42 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= 13421555466
LASXX= 30213 LTotXX= 30213 LenRXX= 63640
LTotAB= 33427 MaxLAS= 134400 LenRXY= 0
NonZer= 93853 LenScr= 720896 LnRSAI= 134400
LnScr1= 720896 LExtra= 0 Total= 1639832
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= 2 LenV= 13421555466
LASXX= 16161 LTotXX= 16161 LenRXX= 30606
LTotAB= 14445 MaxLAS= 67200 LenRXY= 0
NonZer= 46767 LenScr= 720896 LnRSAI= 67200
LnScr1= 720896 LExtra= 0 Total= 1539598
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.7617416378D-02 E2= -0.1215375297D-01
alpha-beta T2 = 0.2982125152D-01 E2= -0.6320004428D-01
beta-beta T2 = 0.5353879473D-03 E2= -0.1023645003D-02
ANorm= 0.1019333956D+01
E2 = -0.7749336245D-01 EUMP2 = -0.29008808165143D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.29001058829D+03 E(PMP2)= -0.29008808165D+03
Leave Link 804 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 4.0
(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=1360839.
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= 1035 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.19404738D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.7643078D-02 conv= 1.00D-05.
RLE energy= -0.0759485178
E3= -0.17844025D-01 EROMP3= -0.29010592568D+03
E4(SDQ)= -0.38650130D-02 ROMP4(SDQ)= -0.29010979069D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.75916541E-01 E(Corr)= -290.08650483
NORM(A)= 0.10184517D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.7947624D-01 conv= 1.00D-05.
RLE energy= -0.0790524214
DE(Corr)= -0.93446382E-01 E(CORR)= -290.10403467 Delta=-1.75D-02
NORM(A)= 0.10200931D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.5767818D-01 conv= 1.00D-05.
RLE energy= -0.0844553737
DE(Corr)= -0.94257189E-01 E(CORR)= -290.10484548 Delta=-8.11D-04
NORM(A)= 0.10234736D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1804380D-01 conv= 1.00D-05.
RLE energy= -0.1080869889
DE(Corr)= -0.95861412E-01 E(CORR)= -290.10644970 Delta=-1.60D-03
NORM(A)= 0.10439773D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.7295059D-02 conv= 1.00D-05.
RLE energy= -0.1073708072
DE(Corr)= -0.10258262 E(CORR)= -290.11317091 Delta=-6.72D-03
NORM(A)= 0.10433494D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.1123699D-02 conv= 1.00D-05.
RLE energy= -0.1003890136
DE(Corr)= -0.10238652 E(CORR)= -290.11297481 Delta= 1.96D-04
NORM(A)= 0.10365031D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1834491D-03 conv= 1.00D-05.
RLE energy= -0.1005489444
DE(Corr)= -0.10046381 E(CORR)= -290.11105210 Delta= 1.92D-03
NORM(A)= 0.10367167D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.2335076D-04 conv= 1.00D-05.
RLE energy= -0.1005041821
DE(Corr)= -0.10051811 E(CORR)= -290.11110640 Delta=-5.43D-05
NORM(A)= 0.10366640D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.3002083D-05 conv= 1.00D-05.
RLE energy= -0.1005028949
DE(Corr)= -0.10050367 E(CORR)= -290.11109196 Delta= 1.44D-05
NORM(A)= 0.10366615D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.8303806D-05 conv= 1.00D-05.
RLE energy= -0.1005030190
DE(Corr)= -0.10050307 E(CORR)= -290.11109135 Delta= 6.03D-07
NORM(A)= 0.10366611D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0705321D-05 conv= 1.00D-05.
RLE energy= -0.1005031054
DE(Corr)= -0.10050305 E(CORR)= -290.11109134 Delta= 1.20D-08
NORM(A)= 0.10366612D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.9049454D-06 conv= 1.00D-05.
RLE energy= -0.1005031077
DE(Corr)= -0.10050310 E(CORR)= -290.11109139 Delta=-4.71D-08
NORM(A)= 0.10366612D+01
CI/CC converged in 12 iterations to DelEn=-4.71D-08 Conv= 1.00D-07 ErrA1= 3.90D-06 Conv= 1.00D-05
Largest amplitude= 4.12D-02
Time for triples= 755.81 seconds.
T4(CCSD)= -0.23121984D-02
T5(CCSD)= 0.55900683D-04
CCSD(T)= -0.29011334769D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:44:21 2019, MaxMem= 13421772800 cpu: 898.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1)
(B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1)
(A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2)
(B2) (B1) (A2) (A1) (A1) (B2)
The electronic state is 3-B1.
Alpha occ. eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476
Alpha occ. eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373
Alpha virt. eigenvalues -- 0.04121 0.05972 0.06641 0.07610 0.08870
Alpha virt. eigenvalues -- 0.12590 0.16692 0.18048 0.19556 0.19644
Alpha virt. eigenvalues -- 0.19663 0.33681 0.35801 0.36470 0.38314
Alpha virt. eigenvalues -- 0.43812 0.45368 0.46350 0.51031 0.52118
Alpha virt. eigenvalues -- 0.57879 0.64453 0.67283 0.68794 0.69108
Alpha virt. eigenvalues -- 0.72539 0.92785 0.95693 1.15663 1.26840
Alpha virt. eigenvalues -- 1.84770 1.88927 1.94160 2.01550 2.11791
Alpha virt. eigenvalues -- 2.29286
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476
1 1 Si 1S 1.00085 -0.26467 0.00000 0.00009 0.00000
2 2S -0.00311 1.03330 0.00000 -0.00027 0.00000
3 3S 0.00074 0.03549 0.00000 0.00013 0.00000
4 4S -0.00041 -0.01702 0.00000 -0.01682 0.00000
5 5S 0.00061 0.01870 0.00000 0.00183 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99462
7 6PY 0.00000 0.00000 0.99436 0.00000 0.00000
8 6PZ 0.00001 0.00060 0.00000 0.99432 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.01885
10 7PY 0.00000 0.00000 0.02007 0.00000 0.00000
11 7PZ -0.00006 -0.00105 0.00000 0.02045 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00387
13 8PY 0.00000 0.00000 0.00323 0.00000 0.00000
14 8PZ -0.00006 -0.00144 0.00000 0.00153 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00111
16 9PY 0.00000 0.00000 0.00173 0.00000 0.00000
17 9PZ -0.00008 -0.00234 0.00000 0.00035 0.00000
18 10D 0 -0.00001 -0.00013 0.00000 0.00024 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00013
20 10D-1 0.00000 0.00000 -0.00043 0.00000 0.00000
21 10D+2 -0.00006 -0.00081 0.00000 0.00082 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.00017 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00156 0.00000 0.00000
26 11D+2 0.00000 -0.00016 0.00000 0.00119 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00005 -0.00033 0.00151 -0.00103 0.00000
29 2S -0.00011 -0.00183 -0.00696 0.00896 0.00000
30 3S -0.00022 -0.00669 -0.00241 -0.00027 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
32 4PY 0.00004 0.00020 -0.00080 0.00045 0.00000
33 4PZ -0.00003 -0.00019 0.00049 -0.00021 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
35 5PY 0.00007 0.00184 0.00284 -0.00354 0.00000
36 5PZ -0.00004 -0.00099 -0.00177 0.00163 0.00000
37 3 H 1S -0.00005 -0.00033 -0.00151 -0.00103 0.00000
38 2S -0.00011 -0.00183 0.00696 0.00896 0.00000
39 3S -0.00022 -0.00669 0.00241 -0.00027 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
41 4PY -0.00004 -0.00020 -0.00080 -0.00045 0.00000
42 4PZ -0.00003 -0.00019 -0.00049 -0.00021 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
44 5PY -0.00007 -0.00184 0.00284 0.00354 0.00000
45 5PZ -0.00004 -0.00099 0.00177 0.00163 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373 0.04121
1 1 Si 1S 0.05184 0.00000 0.03604 0.00000 0.01505
2 2S -0.21069 0.00000 -0.14567 0.00000 -0.04611
3 3S 0.38487 0.00000 0.29689 0.00000 0.16046
4 4S 0.27155 0.00000 0.49150 0.00000 0.33440
5 5S -0.04269 0.00000 -0.02505 0.00000 3.81515
6 6PX 0.00000 0.00000 0.00000 -0.21562 0.00000
7 6PY 0.00000 -0.16254 0.00000 0.00000 0.00000
8 6PZ 0.06282 0.00000 -0.18036 0.00000 0.01007
9 7PX 0.00000 0.00000 0.00000 0.52967 0.00000
10 7PY 0.00000 0.34197 0.00000 0.00000 0.00000
11 7PZ -0.12529 0.00000 0.43576 0.00000 -0.03262
12 8PX 0.00000 0.00000 0.00000 0.56958 0.00000
13 8PY 0.00000 0.17345 0.00000 0.00000 0.00000
14 8PZ -0.06368 0.00000 0.32903 0.00000 -0.17164
15 9PX 0.00000 0.00000 0.00000 0.03242 0.00000
16 9PY 0.00000 -0.01162 0.00000 0.00000 0.00000
17 9PZ 0.00787 0.00000 0.00862 0.00000 -1.16776
18 10D 0 -0.00919 0.00000 0.03850 0.00000 0.00111
19 10D+1 0.00000 0.00000 0.00000 0.04168 0.00000
20 10D-1 0.00000 -0.08199 0.00000 0.00000 0.00000
21 10D+2 -0.03981 0.00000 0.07837 0.00000 0.00992
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00336 0.00000 0.01990 0.00000 -0.04614
24 11D+1 0.00000 0.00000 0.00000 0.02680 0.00000
25 11D-1 0.00000 -0.01473 0.00000 0.00000 0.00000
26 11D+2 -0.00239 0.00000 0.03870 0.00000 -0.15518
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.25149 0.31422 -0.13907 0.00000 -0.00022
29 2S 0.09228 0.16353 -0.14970 0.00000 -0.23827
30 3S 0.01691 0.01315 0.01033 0.00000 -2.48227
31 4PX 0.00000 0.00000 0.00000 0.01260 0.00000
32 4PY -0.01952 -0.01307 0.00385 0.00000 -0.00862
33 4PZ 0.00962 0.01098 0.00658 0.00000 0.00461
34 5PX 0.00000 0.00000 0.00000 0.00412 0.00000
35 5PY 0.00174 -0.00177 0.01971 0.00000 0.06111
36 5PZ -0.00239 0.00227 -0.00074 0.00000 -0.06206
37 3 H 1S 0.25149 -0.31422 -0.13907 0.00000 -0.00022
38 2S 0.09228 -0.16353 -0.14970 0.00000 -0.23827
39 3S 0.01691 -0.01315 0.01033 0.00000 -2.48227
40 4PX 0.00000 0.00000 0.00000 0.01260 0.00000
41 4PY 0.01952 -0.01307 -0.00385 0.00000 0.00862
42 4PZ 0.00962 -0.01098 0.00658 0.00000 0.00461
43 5PX 0.00000 0.00000 0.00000 0.00412 0.00000
44 5PY -0.00174 -0.00177 -0.01971 0.00000 -0.06111
45 5PZ -0.00239 -0.00227 -0.00074 0.00000 -0.06206
11 12 13 14 15
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.05972 0.06641 0.07610 0.08870 0.12590
1 1 Si 1S 0.00000 -0.00225 0.00000 0.00000 -0.00475
2 2S 0.00000 -0.00654 0.00000 0.00000 0.10089
3 3S 0.00000 -0.05207 0.00000 0.00000 0.13316
4 4S 0.00000 1.23741 0.00000 0.00000 -2.06831
5 5S 0.00000 -0.52674 0.00000 0.00000 6.77192
6 6PX 0.00000 0.00000 0.05568 0.00000 0.00000
7 6PY 0.01174 0.00000 0.00000 0.04896 0.00000
8 6PZ 0.00000 0.03022 0.00000 0.00000 0.04759
9 7PX 0.00000 0.00000 -0.09413 0.00000 0.00000
10 7PY -0.03569 0.00000 0.00000 -0.14868 0.00000
11 7PZ 0.00000 -0.08263 0.00000 0.00000 -0.06988
12 8PX 0.00000 0.00000 -0.59670 0.00000 0.00000
13 8PY -0.42129 0.00000 0.00000 -1.26701 0.00000
14 8PZ 0.00000 -0.80226 0.00000 0.00000 -0.32728
15 9PX 0.00000 0.00000 1.24415 0.00000 0.00000
16 9PY 2.66301 0.00000 0.00000 -3.15548 0.00000
17 9PZ 0.00000 1.26480 0.00000 0.00000 -0.91473
18 10D 0 0.00000 -0.01216 0.00000 0.00000 0.01117
19 10D+1 0.00000 0.00000 -0.00476 0.00000 0.00000
20 10D-1 0.07936 0.00000 0.00000 0.01321 0.00000
21 10D+2 0.00000 -0.07948 0.00000 0.00000 0.08665
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00322 0.00000 0.00000 0.05737
24 11D+1 0.00000 0.00000 -0.00652 0.00000 0.00000
25 11D-1 -0.00093 0.00000 0.00000 0.34730 0.00000
26 11D+2 0.00000 -0.15654 0.00000 0.00000 0.21748
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.05278 0.06335 0.00000 -0.01339 -0.05957
29 2S 0.13784 -0.48961 0.00000 0.70908 0.01483
30 3S -2.16904 0.04495 0.00000 5.34243 -2.73127
31 4PX 0.00000 0.00000 -0.00041 0.00000 0.00000
32 4PY 0.00214 -0.00500 0.00000 0.00902 0.00050
33 4PZ 0.00087 0.00381 0.00000 -0.00825 -0.00801
34 5PX 0.00000 0.00000 0.00517 0.00000 0.00000
35 5PY -0.07547 0.24738 0.00000 -0.23259 -0.11983
36 5PZ 0.06435 -0.10289 0.00000 0.13064 0.07665
37 3 H 1S 0.05278 0.06335 0.00000 0.01339 -0.05957
38 2S -0.13784 -0.48961 0.00000 -0.70908 0.01483
39 3S 2.16904 0.04495 0.00000 -5.34243 -2.73127
40 4PX 0.00000 0.00000 -0.00041 0.00000 0.00000
41 4PY 0.00214 0.00500 0.00000 0.00902 -0.00050
42 4PZ -0.00087 0.00381 0.00000 0.00825 -0.00801
43 5PX 0.00000 0.00000 0.00517 0.00000 0.00000
44 5PY -0.07547 -0.24738 0.00000 -0.23259 0.11983
45 5PZ -0.06435 -0.10289 0.00000 -0.13064 0.07665
16 17 18 19 20
(A1)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 0.16692 0.18048 0.19556 0.19644 0.19663
1 1 Si 1S -0.02498 0.00000 0.00000 -0.00263 0.00000
2 2S 0.15562 0.00000 0.00000 0.01426 0.00000
3 3S -0.10329 0.00000 0.00000 -0.01523 0.00000
4 4S -1.09733 0.00000 0.00000 0.15167 0.00000
5 5S 6.11002 0.00000 0.00000 0.06195 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00675
7 6PY 0.00000 -0.08135 0.00000 0.00000 0.00000
8 6PZ -0.06442 0.00000 0.00000 -0.00667 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00810
10 7PY 0.00000 0.15114 0.00000 0.00000 0.00000
11 7PZ 0.11519 0.00000 0.00000 0.01083 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10294
13 8PY 0.00000 -0.03604 0.00000 0.00000 0.00000
14 8PZ 0.27967 0.00000 0.00000 -0.20019 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02201
16 9PY 0.00000 -2.62079 0.00000 0.00000 0.00000
17 9PZ -1.32579 0.00000 0.00000 -0.01054 0.00000
18 10D 0 -0.02320 0.00000 0.00000 0.06529 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.05864
20 10D-1 0.00000 0.13166 0.00000 0.00000 0.00000
21 10D+2 -0.09007 0.00000 0.00000 -0.01798 0.00000
22 10D-2 0.00000 0.00000 0.06893 0.00000 0.00000
23 11D 0 -0.22203 0.00000 0.00000 1.09544 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.98998
25 11D-1 0.00000 1.02828 0.00000 0.00000 0.00000
26 11D+2 -0.68966 0.00000 0.00000 -0.08009 0.00000
27 11D-2 0.00000 0.00000 1.04972 0.00000 0.00000
28 2 H 1S 0.14380 -0.14021 0.00000 0.02191 0.00000
29 2S -0.11350 0.33867 0.00000 -0.03992 0.00000
30 3S -2.75857 3.45516 0.00000 -0.06193 0.00000
31 4PX 0.00000 0.00000 0.01877 0.00000 -0.01191
32 4PY 0.00705 0.00898 0.00000 -0.00978 0.00000
33 4PZ 0.01054 0.00687 0.00000 -0.01381 0.00000
34 5PX 0.00000 0.00000 -0.09214 0.00000 0.04369
35 5PY 0.11067 -0.14104 0.00000 0.15358 0.00000
36 5PZ -0.13315 0.07834 0.00000 0.10627 0.00000
37 3 H 1S 0.14380 0.14021 0.00000 0.02191 0.00000
38 2S -0.11350 -0.33867 0.00000 -0.03992 0.00000
39 3S -2.75857 -3.45516 0.00000 -0.06193 0.00000
40 4PX 0.00000 0.00000 -0.01877 0.00000 -0.01191
41 4PY -0.00705 0.00898 0.00000 0.00978 0.00000
42 4PZ 0.01054 -0.00687 0.00000 -0.01381 0.00000
43 5PX 0.00000 0.00000 0.09214 0.00000 0.04369
44 5PY -0.11067 -0.14104 0.00000 -0.15358 0.00000
45 5PZ -0.13315 -0.07834 0.00000 0.10627 0.00000
21 22 23 24 25
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.33681 0.35801 0.36470 0.38314 0.43812
1 1 Si 1S 0.01258 0.00000 -0.01374 0.00000 0.00000
2 2S -0.16507 0.00000 -0.06915 0.00000 0.00000
3 3S -0.11377 0.00000 -0.37580 0.00000 0.00000
4 4S 4.56675 0.00000 7.85059 0.00000 0.00000
5 5S 4.03657 0.00000 -1.40303 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.09494 0.00000 0.11102 -0.01428
8 6PZ 0.02914 0.00000 -0.10143 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.14724 0.00000 -0.27458 0.03475
11 7PZ -0.08555 0.00000 0.21726 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 6.43699 0.00000 -4.10176 1.24860
14 8PZ -2.64889 0.00000 -3.10006 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.89125 0.00000 -0.90425 -0.34064
17 9PZ -0.47891 0.00000 0.73744 0.00000 0.00000
18 10D 0 -0.00864 0.00000 0.00388 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.14804 0.00000 -0.03952 -0.02025
21 10D+2 -0.01531 0.00000 -0.06072 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.44772 0.00000 -0.04421 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -2.09760 0.00000 2.71887 0.45123
26 11D+2 -2.13108 0.00000 -0.54278 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.10181 -0.07266 -0.08751 0.02806 0.00778
29 2S -3.99399 -5.04831 -3.47513 4.10650 -0.53422
30 3S -1.46848 -2.45389 0.15264 0.95346 0.48947
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00893 0.01030 -0.00505 -0.01145 0.01394
33 4PZ -0.00017 -0.00514 -0.00069 0.00945 0.01800
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.33125 1.30198 1.59820 0.01376 -0.60776
36 5PZ -0.37545 -0.81836 -0.83921 -0.25929 -0.98595
37 3 H 1S -0.10181 0.07266 -0.08751 -0.02806 -0.00778
38 2S -3.99399 5.04831 -3.47513 -4.10650 0.53422
39 3S -1.46848 2.45389 0.15264 -0.95346 -0.48947
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00893 0.01030 0.00505 -0.01145 0.01394
42 4PZ -0.00017 0.00514 -0.00069 -0.00945 -0.01800
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.33125 1.30198 -1.59820 0.01376 -0.60776
45 5PZ -0.37545 0.81836 -0.83921 0.25929 0.98595
26 27 28 29 30
(A2)--V (B1)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.45368 0.46350 0.51031 0.52118 0.57879
1 1 Si 1S 0.00000 0.00000 -0.01166 0.00000 -0.03719
2 2S 0.00000 0.00000 -0.02209 0.00000 -0.15174
3 3S 0.00000 0.00000 -0.26216 0.00000 -0.99653
4 4S 0.00000 0.00000 -0.67739 0.00000 3.01380
5 5S 0.00000 0.00000 0.17323 0.00000 -2.56523
6 6PX 0.00000 0.01628 0.00000 0.28622 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.09516 0.00000 0.19992
9 7PX 0.00000 -0.09312 0.00000 -1.33056 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.40952 0.00000 -0.94058
12 8PX 0.00000 1.86304 0.00000 1.41881 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 2.68651 0.00000 -0.24062
15 9PX 0.00000 -0.10971 0.00000 -0.55153 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.33968 0.00000 0.13747
18 10D 0 0.00000 0.00000 0.23890 0.00000 -0.25045
19 10D+1 0.00000 0.08663 0.00000 -0.05804 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.20274 0.00000 0.49453
22 10D-2 -0.11979 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -1.67654 0.00000 0.88199
24 11D+1 0.00000 -0.91931 0.00000 0.09884 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.90061 0.00000 0.12947
27 11D-2 1.52353 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 -0.06388 0.00000 -0.16083
29 2S 0.00000 0.00000 0.68024 0.00000 -0.34426
30 3S 0.00000 0.00000 -0.17358 0.00000 0.78024
31 4PX 0.02442 0.02686 0.00000 -0.01991 0.00000
32 4PY 0.00000 0.00000 0.00274 0.00000 -0.03240
33 4PZ 0.00000 0.00000 0.02575 0.00000 -0.00865
34 5PX -1.41487 -1.41209 0.00000 0.09344 0.00000
35 5PY 0.00000 0.00000 -1.04205 0.00000 0.71159
36 5PZ 0.00000 0.00000 -1.38116 0.00000 0.51608
37 3 H 1S 0.00000 0.00000 -0.06388 0.00000 -0.16083
38 2S 0.00000 0.00000 0.68024 0.00000 -0.34426
39 3S 0.00000 0.00000 -0.17358 0.00000 0.78024
40 4PX -0.02442 0.02686 0.00000 -0.01991 0.00000
41 4PY 0.00000 0.00000 -0.00274 0.00000 0.03240
42 4PZ 0.00000 0.00000 0.02575 0.00000 -0.00865
43 5PX 1.41487 -1.41209 0.00000 0.09344 0.00000
44 5PY 0.00000 0.00000 1.04205 0.00000 -0.71159
45 5PZ 0.00000 0.00000 -1.38116 0.00000 0.51608
31 32 33 34 35
(B2)--V (B1)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.64453 0.67283 0.68794 0.69108 0.72539
1 1 Si 1S 0.00000 0.00000 -0.09426 0.00000 0.01798
2 2S 0.00000 0.00000 -0.37950 0.00000 0.07176
3 3S 0.00000 0.00000 -2.50127 0.00000 0.47515
4 4S 0.00000 0.00000 5.03902 0.00000 -0.51639
5 5S 0.00000 0.00000 -4.60734 0.00000 0.19898
6 6PX 0.00000 0.01787 0.00000 0.00000 0.00000
7 6PY 0.17435 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.04764 0.00000 0.05974
9 7PX 0.00000 -0.06630 0.00000 0.00000 0.00000
10 7PY -0.82630 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.22812 0.00000 -0.27620
12 8PX 0.00000 -0.33732 0.00000 0.00000 0.00000
13 8PY 2.28775 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.86179 0.00000 -0.92630
15 9PX 0.00000 -0.00402 0.00000 0.00000 0.00000
16 9PY -1.16760 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.74821 0.00000 -0.01706
18 10D 0 0.00000 0.00000 0.24800 0.00000 1.15307
19 10D+1 0.00000 1.19539 0.00000 0.00000 0.00000
20 10D-1 -0.94391 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.48330 0.00000 0.07678
22 10D-2 0.00000 0.00000 0.00000 1.20875 0.00000
23 11D 0 0.00000 0.00000 -0.14068 0.00000 0.41348
24 11D+1 0.00000 -0.51849 0.00000 0.00000 0.00000
25 11D-1 -0.24003 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00036 0.00000 0.70483
27 11D-2 0.00000 0.00000 0.00000 -0.21762 0.00000
28 2 H 1S 0.17175 0.00000 0.08183 0.00000 -0.08358
29 2S -1.80294 0.00000 -1.14489 0.00000 0.25305
30 3S 1.55578 0.00000 1.79529 0.00000 -0.12170
31 4PX 0.00000 -0.02347 0.00000 0.03476 0.00000
32 4PY 0.05933 0.00000 0.04949 0.00000 -0.04199
33 4PZ -0.05181 0.00000 -0.03179 0.00000 -0.01959
34 5PX 0.00000 0.30848 0.00000 -0.49374 0.00000
35 5PY -0.13025 0.00000 -0.12499 0.00000 0.76743
36 5PZ 0.25381 0.00000 0.14908 0.00000 0.91182
37 3 H 1S -0.17175 0.00000 0.08183 0.00000 -0.08358
38 2S 1.80294 0.00000 -1.14489 0.00000 0.25305
39 3S -1.55578 0.00000 1.79529 0.00000 -0.12170
40 4PX 0.00000 -0.02347 0.00000 -0.03476 0.00000
41 4PY 0.05933 0.00000 -0.04949 0.00000 0.04199
42 4PZ 0.05181 0.00000 -0.03179 0.00000 -0.01959
43 5PX 0.00000 0.30848 0.00000 0.49374 0.00000
44 5PY -0.13025 0.00000 0.12499 0.00000 -0.76743
45 5PZ -0.25381 0.00000 0.14908 0.00000 0.91182
36 37 38 39 40
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.92785 0.95693 1.15663 1.26840 1.84770
1 1 Si 1S 0.01807 0.00000 -0.00706 0.00000 0.00000
2 2S -0.04843 0.00000 0.02608 0.00000 0.00000
3 3S 0.25527 0.00000 -0.05461 0.00000 0.00000
4 4S 11.46071 0.00000 10.62816 0.00000 0.00000
5 5S -1.15100 0.00000 1.74809 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.25221 0.00000 -0.03779 0.02628
8 6PZ 0.19133 0.00000 0.02200 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -1.77770 0.00000 -0.27079 -0.14638
11 7PZ -1.29773 0.00000 -0.48849 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -5.42442 0.00000 -5.36198 -0.23794
14 8PZ -3.10264 0.00000 -4.13626 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.21885 0.00000 -0.33658 -0.06394
17 9PZ 0.36836 0.00000 -0.10317 0.00000 0.00000
18 10D 0 -0.20349 0.00000 0.07436 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 1.14229 0.00000 -0.38120 -0.19339
21 10D+2 -1.38907 0.00000 0.16330 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.12458 0.00000 -0.03421 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 1.16605 0.00000 1.87385 0.46781
26 11D+2 -0.58131 0.00000 -1.51742 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.07804 -0.07248 1.24407 -1.28040 -0.13926
29 2S -6.26599 6.21564 -7.51871 6.18908 0.62367
30 3S 0.21017 0.94116 -0.65102 0.58274 0.08200
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.01465 0.04297 -0.01195 -0.12228 0.34547
33 4PZ 0.02096 -0.01938 -0.03831 -0.01095 0.75830
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 2.29313 -2.11228 2.03651 -1.10989 -0.37247
36 5PZ -1.39077 1.24578 -0.84923 0.76841 -0.47568
37 3 H 1S -0.07804 0.07248 1.24407 1.28040 0.13926
38 2S -6.26599 -6.21564 -7.51871 -6.18908 -0.62367
39 3S 0.21017 -0.94116 -0.65102 -0.58274 -0.08200
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.01465 0.04297 0.01195 -0.12228 0.34547
42 4PZ 0.02096 0.01938 -0.03831 0.01095 -0.75830
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -2.29313 -2.11228 -2.03651 -1.10989 -0.37247
45 5PZ -1.39077 -1.24578 -0.84923 -0.76841 0.47568
41 42 43 44 45
(B1)--V (A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.88927 1.94160 2.01550 2.11791 2.29286
1 1 Si 1S 0.00000 0.00000 -0.00697 0.03466 0.00000
2 2S 0.00000 0.00000 0.00565 -0.07154 0.00000
3 3S 0.00000 0.00000 -0.13909 0.59694 0.00000
4 4S 0.00000 0.00000 0.05905 2.18869 0.00000
5 5S 0.00000 0.00000 -0.42885 -0.47734 0.00000
6 6PX 0.04400 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20129
8 6PZ 0.00000 0.00000 -0.04923 0.09700 0.00000
9 7PX -0.14953 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 1.28078
11 7PZ 0.00000 0.00000 0.21386 -0.68845 0.00000
12 8PX 0.60043 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.73018
14 8PZ 0.00000 0.00000 -0.66852 -0.78011 0.00000
15 9PX 0.02553 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.41886
17 9PZ 0.00000 0.00000 0.07775 0.08530 0.00000
18 10D 0 0.00000 0.00000 -0.24748 -0.18879 0.00000
19 10D+1 0.20306 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.05853
21 10D+2 0.00000 0.00000 -0.09147 -0.73651 0.00000
22 10D-2 0.00000 -0.34655 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.65539 0.14416 0.00000
24 11D+1 -0.32055 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.04729
26 11D+2 0.00000 0.00000 0.44349 0.00211 0.00000
27 11D-2 0.00000 0.53861 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 -0.04900 -0.22339 -0.51322
29 2S 0.00000 0.00000 0.22168 -1.46946 -1.00726
30 3S 0.00000 0.00000 0.12917 0.25694 0.66325
31 4PX 0.84426 0.86373 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 -0.62110 0.67995 0.95048
33 4PZ 0.00000 0.00000 -0.62231 -0.68108 -0.43190
34 5PX -0.66338 -0.66674 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.50911 0.35111 0.02760
36 5PZ 0.00000 0.00000 0.70807 0.04508 -0.09235
37 3 H 1S 0.00000 0.00000 -0.04900 -0.22339 0.51322
38 2S 0.00000 0.00000 0.22168 -1.46946 1.00726
39 3S 0.00000 0.00000 0.12917 0.25694 -0.66325
40 4PX 0.84426 -0.86373 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00000 0.62110 -0.67995 0.95048
42 4PZ 0.00000 0.00000 -0.62231 -0.68108 0.43190
43 5PX -0.66338 0.66674 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00000 -0.50911 -0.35111 0.02760
45 5PZ 0.00000 0.00000 0.70807 0.04508 0.09235
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07573
2 2S -0.29276 1.13333
3 3S 0.02200 -0.08766 0.23753
4 4S 0.03588 -0.14639 0.24983 0.31589
5 5S -0.00746 0.03197 -0.02320 -0.02425 0.00280
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 -0.00330 0.01339 -0.02921 -0.08832 0.00367
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 0.00943 -0.03817 0.08111 0.17982 -0.00555
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 0.00888 -0.03600 0.07312 0.14443 -0.00555
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 0.00126 -0.00533 0.00550 0.00641 -0.00059
18 10D 0 0.00094 -0.00380 0.00789 0.01643 -0.00057
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 0.00092 -0.00387 0.00792 0.02771 -0.00028
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00054 -0.00219 0.00461 0.00887 -0.00036
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 0.00131 -0.00530 0.01057 0.01836 -0.00087
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00807 -0.03307 0.05549 -0.00004 -0.00726
29 2S -0.00023 0.00047 -0.00899 -0.04864 -0.00021
30 3S 0.00280 -0.01198 0.00934 0.00979 -0.00111
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00088 0.00376 -0.00636 -0.00342 0.00074
33 4PZ 0.00076 -0.00318 0.00565 0.00585 -0.00058
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00039 -0.00134 0.00659 0.01019 -0.00054
36 5PZ 0.00007 -0.00041 -0.00117 -0.00102 0.00010
37 3 H 1S 0.00807 -0.03307 0.05549 -0.00004 -0.00726
38 2S -0.00023 0.00047 -0.00899 -0.04864 -0.00021
39 3S 0.00280 -0.01198 0.00934 0.00979 -0.00111
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00088 -0.00376 0.00636 0.00342 -0.00074
42 4PZ 0.00076 -0.00318 0.00565 0.00585 -0.00058
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00039 0.00134 -0.00659 -0.01019 0.00054
45 5PZ 0.00007 -0.00041 -0.00117 -0.00102 0.00010
6 7 8 9 10
6 6PX 1.03577
7 6PY 0.00000 1.01517
8 6PZ 0.00000 0.00000 1.02514
9 7PX -0.09545 0.00000 0.00000 0.28091
10 7PY 0.00000 -0.03563 0.00000 0.00000 0.11735
11 7PZ 0.00000 0.00000 -0.06613 0.00000 0.00000
12 8PX -0.12666 0.00000 0.00000 0.30162 0.00000
13 8PY 0.00000 -0.02498 0.00000 0.00000 0.05938
14 8PZ 0.00000 0.00000 -0.06183 0.00000 0.00000
15 9PX -0.00589 0.00000 0.00000 0.01719 0.00000
16 9PY 0.00000 0.00360 0.00000 0.00000 -0.00394
17 9PZ 0.00000 0.00000 -0.00072 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00729 0.00000 0.00000
19 10D+1 -0.00886 0.00000 0.00000 0.02208 0.00000
20 10D-1 0.00000 0.01290 0.00000 0.00000 -0.02805
21 10D+2 0.00000 0.00000 -0.01582 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00397 0.00000 0.00000
24 11D+1 -0.00578 0.00000 0.00000 0.01420 0.00000
25 11D-1 0.00000 0.00084 0.00000 0.00000 -0.00507
26 11D+2 0.00000 0.00000 -0.00595 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.04958 0.03985 0.00000 0.10748
29 2S 0.00000 -0.03350 0.04170 0.00000 0.05578
30 3S 0.00000 -0.00454 -0.00107 0.00000 0.00445
31 4PX -0.00270 0.00000 0.00000 0.00667 0.00000
32 4PY 0.00000 0.00133 -0.00148 0.00000 -0.00449
33 4PZ 0.00000 -0.00130 -0.00079 0.00000 0.00376
34 5PX -0.00082 0.00000 0.00000 0.00218 0.00000
35 5PY 0.00000 0.00312 -0.00696 0.00000 -0.00055
36 5PZ 0.00000 -0.00213 0.00160 0.00000 0.00074
37 3 H 1S 0.00000 0.04958 0.03985 0.00000 -0.10748
38 2S 0.00000 0.03350 0.04170 0.00000 -0.05578
39 3S 0.00000 0.00454 -0.00107 0.00000 -0.00445
40 4PX -0.00270 0.00000 0.00000 0.00667 0.00000
41 4PY 0.00000 0.00133 0.00148 0.00000 -0.00449
42 4PZ 0.00000 0.00130 -0.00079 0.00000 -0.00376
43 5PX -0.00082 0.00000 0.00000 0.00218 0.00000
44 5PY 0.00000 0.00312 0.00696 0.00000 -0.00055
45 5PZ 0.00000 0.00213 0.00160 0.00000 -0.00074
11 12 13 14 15
11 7PZ 0.20600
12 8PX 0.00000 0.32444
13 8PY 0.00000 0.00000 0.03009
14 8PZ 0.15139 0.00000 0.00000 0.11232
15 9PX 0.00000 0.01846 0.00000 0.00000 0.00105
16 9PY 0.00000 0.00000 -0.00201 0.00000 0.00000
17 9PZ 0.00278 0.00000 0.00000 0.00234 0.00000
18 10D 0 0.01793 0.00000 0.00000 0.01325 0.00000
19 10D+1 0.00000 0.02374 0.00000 0.00000 0.00135
20 10D-1 0.00000 0.00000 -0.01422 0.00000 0.00000
21 10D+2 0.03915 0.00000 0.00000 0.02832 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00909 0.00000 0.00000 0.00676 0.00000
24 11D+1 0.00000 0.01526 0.00000 0.00000 0.00087
25 11D-1 0.00000 0.00000 -0.00256 0.00000 0.00000
26 11D+2 0.01719 0.00000 0.00000 0.01289 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.09213 0.00000 0.05451 -0.06178 0.00000
29 2S -0.07661 0.00000 0.02834 -0.05511 0.00000
30 3S 0.00239 0.00000 0.00227 0.00233 0.00000
31 4PX 0.00000 0.00718 0.00000 0.00000 0.00041
32 4PY 0.00413 0.00000 -0.00227 0.00251 0.00000
33 4PZ 0.00166 0.00000 0.00191 0.00155 0.00000
34 5PX 0.00000 0.00235 0.00000 0.00000 0.00013
35 5PY 0.00830 0.00000 -0.00030 0.00637 0.00000
36 5PZ 0.00001 0.00000 0.00039 -0.00009 0.00000
37 3 H 1S -0.09213 0.00000 -0.05451 -0.06178 0.00000
38 2S -0.07661 0.00000 -0.02834 -0.05511 0.00000
39 3S 0.00239 0.00000 -0.00227 0.00233 0.00000
40 4PX 0.00000 0.00718 0.00000 0.00000 0.00041
41 4PY -0.00413 0.00000 -0.00227 -0.00251 0.00000
42 4PZ 0.00166 0.00000 -0.00191 0.00155 0.00000
43 5PX 0.00000 0.00235 0.00000 0.00000 0.00013
44 5PY -0.00830 0.00000 -0.00030 -0.00637 0.00000
45 5PZ 0.00001 0.00000 -0.00039 -0.00009 0.00000
16 17 18 19 20
16 9PY 0.00014
17 9PZ 0.00000 0.00014
18 10D 0 0.00000 0.00026 0.00157
19 10D+1 0.00000 0.00000 0.00000 0.00174
20 10D-1 0.00095 0.00000 0.00000 0.00000 0.00672
21 10D+2 0.00000 0.00036 0.00338 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00015 0.00080 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00112 0.00000
25 11D-1 0.00017 0.00000 0.00000 0.00000 0.00121
26 11D+2 0.00000 0.00032 0.00151 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00365 0.00078 -0.00766 0.00000 -0.02576
29 2S -0.00191 -0.00056 -0.00661 0.00000 -0.01340
30 3S -0.00016 0.00024 0.00024 0.00000 -0.00108
31 4PX 0.00000 0.00000 0.00000 0.00053 0.00000
32 4PY 0.00015 -0.00012 0.00033 0.00000 0.00107
33 4PZ -0.00013 0.00013 0.00016 0.00000 -0.00090
34 5PX 0.00000 0.00000 0.00000 0.00017 0.00000
35 5PY 0.00003 0.00018 0.00074 0.00000 0.00014
36 5PZ -0.00003 -0.00002 -0.00001 0.00000 -0.00019
37 3 H 1S 0.00365 0.00078 -0.00766 0.00000 0.02576
38 2S 0.00191 -0.00056 -0.00661 0.00000 0.01340
39 3S 0.00016 0.00024 0.00024 0.00000 0.00108
40 4PX 0.00000 0.00000 0.00000 0.00053 0.00000
41 4PY 0.00015 0.00012 -0.00033 0.00000 0.00107
42 4PZ 0.00013 0.00013 0.00016 0.00000 0.00090
43 5PX 0.00000 0.00000 0.00000 0.00017 0.00000
44 5PY 0.00003 -0.00018 -0.00074 0.00000 0.00014
45 5PZ 0.00003 -0.00002 -0.00001 0.00000 0.00019
21 22 23 24 25
21 10D+2 0.00773
22 10D-2 0.00000 0.00000
23 11D 0 0.00169 0.00000 0.00041
24 11D+1 0.00000 0.00000 0.00000 0.00072
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00022
26 11D+2 0.00313 0.00000 0.00078 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.02091 0.00000 -0.00361 0.00000 -0.00463
29 2S -0.01540 0.00000 -0.00329 0.00000 -0.00240
30 3S 0.00014 0.00000 0.00015 0.00000 -0.00019
31 4PX 0.00000 0.00000 0.00000 0.00034 0.00000
32 4PY 0.00108 0.00000 0.00014 0.00000 0.00019
33 4PZ 0.00013 0.00000 0.00010 0.00000 -0.00016
34 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
35 5PY 0.00147 0.00000 0.00039 0.00000 0.00002
36 5PZ 0.00004 0.00000 -0.00001 0.00000 -0.00003
37 3 H 1S -0.02091 0.00000 -0.00361 0.00000 0.00463
38 2S -0.01540 0.00000 -0.00329 0.00000 0.00240
39 3S 0.00014 0.00000 0.00015 0.00000 0.00019
40 4PX 0.00000 0.00000 0.00000 0.00034 0.00000
41 4PY -0.00108 0.00000 -0.00014 0.00000 0.00019
42 4PZ 0.00013 0.00000 0.00010 0.00000 0.00016
43 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
44 5PY -0.00147 0.00000 -0.00039 0.00000 0.00002
45 5PZ 0.00004 0.00000 -0.00001 0.00000 0.00003
26 27 28 29 30
26 11D+2 0.00150
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00598 0.00000 0.18133
29 2S -0.00600 0.00000 0.09539 0.05780
30 3S 0.00036 0.00000 0.00695 0.00219 0.00062
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00020 0.00000 -0.00955 -0.00451 -0.00046
33 4PZ 0.00023 0.00000 0.00495 0.00169 0.00038
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00075 0.00000 -0.00285 -0.00313 0.00019
36 5PZ -0.00002 0.00000 0.00021 0.00029 -0.00001
37 3 H 1S -0.00598 0.00000 -0.01615 -0.00735 -0.00131
38 2S -0.00600 0.00000 -0.00735 0.00422 -0.00214
39 3S 0.00036 0.00000 -0.00131 -0.00214 0.00026
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00020 0.00000 0.00134 0.00024 0.00012
42 4PZ 0.00023 0.00000 -0.00195 -0.00189 0.00009
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00075 0.00000 0.00175 0.00252 -0.00025
45 5PZ -0.00002 0.00000 -0.00121 -0.00048 -0.00008
31 32 33 34 35
31 4PX 0.00016
32 4PY 0.00000 0.00057
33 4PZ 0.00000 -0.00031 0.00026
34 5PX 0.00005 0.00000 0.00000 0.00002
35 5PY 0.00000 0.00006 0.00013 0.00000 0.00042
36 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00004
37 3 H 1S 0.00000 -0.00134 -0.00195 0.00000 -0.00175
38 2S 0.00000 -0.00024 -0.00189 0.00000 -0.00252
39 3S 0.00000 -0.00012 0.00009 0.00000 0.00025
40 4PX 0.00016 0.00000 0.00000 0.00005 0.00000
41 4PY 0.00000 -0.00022 0.00002 0.00000 -0.00002
42 4PZ 0.00000 -0.00002 0.00002 0.00000 0.00016
43 5PX 0.00005 0.00000 0.00000 0.00002 0.00000
44 5PY 0.00000 -0.00002 -0.00016 0.00000 -0.00040
45 5PZ 0.00000 0.00007 -0.00005 0.00000 -0.00002
36 37 38 39 40
36 5PZ 0.00002
37 3 H 1S -0.00121 0.18133
38 2S -0.00048 0.09539 0.05780
39 3S -0.00008 0.00695 0.00219 0.00062
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
41 4PY -0.00007 0.00955 0.00451 0.00046 0.00000
42 4PZ -0.00005 0.00495 0.00169 0.00038 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
44 5PY 0.00002 0.00285 0.00313 -0.00019 0.00000
45 5PZ 0.00000 0.00021 0.00029 -0.00001 0.00000
41 42 43 44 45
41 4PY 0.00057
42 4PZ 0.00031 0.00026
43 5PX 0.00000 0.00000 0.00002
44 5PY 0.00006 -0.00013 0.00000 0.00042
45 5PZ -0.00002 0.00000 0.00000 0.00004 0.00002
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07443
2 2S -0.28751 1.11211
3 3S 0.01130 -0.04442 0.14939
4 4S 0.01817 -0.07479 0.10391 0.07431
5 5S -0.00655 0.02832 -0.01576 -0.01194 0.00218
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 0.00320 -0.01288 0.02433 0.00032 -0.00085
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 -0.00628 0.02531 -0.04826 -0.03435 0.00537
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 -0.00298 0.01193 -0.02456 -0.01729 0.00269
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 0.00095 -0.00408 0.00294 0.00217 -0.00038
18 10D 0 -0.00045 0.00181 -0.00354 -0.00250 0.00039
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 -0.00191 0.00755 -0.01535 -0.01081 0.00169
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00017 0.00071 -0.00129 -0.00091 0.00014
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 -0.00008 0.00034 -0.00092 -0.00067 0.00010
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.01308 -0.05333 0.09678 0.06832 -0.01074
29 2S 0.00516 -0.02134 0.03545 0.02494 -0.00396
30 3S 0.00243 -0.01047 0.00627 0.00471 -0.00085
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00102 0.00432 -0.00750 -0.00531 0.00084
33 4PZ 0.00052 -0.00222 0.00369 0.00262 -0.00041
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00032 0.00153 0.00073 0.00050 -0.00005
36 5PZ 0.00010 -0.00052 -0.00095 -0.00066 0.00009
37 3 H 1S 0.01308 -0.05333 0.09678 0.06832 -0.01074
38 2S 0.00516 -0.02134 0.03545 0.02494 -0.00396
39 3S 0.00243 -0.01047 0.00627 0.00471 -0.00085
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00102 -0.00432 0.00750 0.00531 -0.00084
42 4PZ 0.00052 -0.00222 0.00369 0.00262 -0.00041
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00032 -0.00153 -0.00073 -0.00050 0.00005
45 5PZ 0.00010 -0.00052 -0.00095 -0.00066 0.00009
6 7 8 9 10
6 6PX 0.98928
7 6PY 0.00000 1.01517
8 6PZ 0.00000 0.00000 0.99261
9 7PX 0.01875 0.00000 0.00000 0.00036
10 7PY 0.00000 -0.03563 0.00000 0.00000 0.11735
11 7PZ 0.00000 0.00000 0.01246 0.00000 0.00000
12 8PX -0.00385 0.00000 0.00000 -0.00007 0.00000
13 8PY 0.00000 -0.02498 0.00000 0.00000 0.05938
14 8PZ 0.00000 0.00000 -0.00248 0.00000 0.00000
15 9PX 0.00110 0.00000 0.00000 0.00002 0.00000
16 9PY 0.00000 0.00360 0.00000 0.00000 -0.00394
17 9PZ 0.00000 0.00000 0.00084 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00034 0.00000 0.00000
19 10D+1 0.00013 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.01290 0.00000 0.00000 -0.02805
21 10D+2 0.00000 0.00000 -0.00168 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00038 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00084 0.00000 0.00000 -0.00507
26 11D+2 0.00000 0.00000 0.00103 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.04958 0.01477 0.00000 0.10748
29 2S 0.00000 -0.03350 0.01470 0.00000 0.05578
30 3S 0.00000 -0.00454 0.00079 0.00000 0.00445
31 4PX 0.00001 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00133 -0.00078 0.00000 -0.00449
33 4PZ 0.00000 -0.00130 0.00039 0.00000 0.00376
34 5PX 0.00007 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00312 -0.00341 0.00000 -0.00055
36 5PZ 0.00000 -0.00213 0.00147 0.00000 0.00074
37 3 H 1S 0.00000 0.04958 0.01477 0.00000 -0.10748
38 2S 0.00000 0.03350 0.01470 0.00000 -0.05578
39 3S 0.00000 0.00454 0.00079 0.00000 -0.00445
40 4PX 0.00001 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00133 0.00078 0.00000 -0.00449
42 4PZ 0.00000 0.00130 0.00039 0.00000 -0.00376
43 5PX 0.00007 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00312 0.00341 0.00000 -0.00055
45 5PZ 0.00000 0.00213 0.00147 0.00000 -0.00074
11 12 13 14 15
11 7PZ 0.01612
12 8PX 0.00000 0.00002
13 8PY 0.00000 0.00000 0.03009
14 8PZ 0.00801 0.00000 0.00000 0.00406
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00201 0.00000 0.00000
17 9PZ -0.00098 0.00000 0.00000 -0.00050 0.00000
18 10D 0 0.00116 0.00000 0.00000 0.00059 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.01422 0.00000 0.00000
21 10D+2 0.00501 0.00000 0.00000 0.00254 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00042 0.00000 0.00000 0.00021 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00256 0.00000 0.00000
26 11D+2 0.00032 0.00000 0.00000 0.00015 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.03153 0.00000 0.05451 -0.01602 0.00000
29 2S -0.01138 0.00000 0.02834 -0.00586 0.00000
30 3S -0.00212 0.00000 0.00227 -0.00107 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00245 0.00000 -0.00227 0.00124 0.00000
33 4PZ -0.00121 0.00000 0.00191 -0.00061 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00029 0.00000 -0.00030 -0.00012 0.00000
36 5PZ 0.00033 0.00000 0.00039 0.00016 0.00000
37 3 H 1S -0.03153 0.00000 -0.05451 -0.01602 0.00000
38 2S -0.01138 0.00000 -0.02834 -0.00586 0.00000
39 3S -0.00212 0.00000 -0.00227 -0.00107 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00245 0.00000 -0.00227 -0.00124 0.00000
42 4PZ -0.00121 0.00000 -0.00191 -0.00061 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00029 0.00000 -0.00030 0.00012 0.00000
45 5PZ 0.00033 0.00000 -0.00039 0.00016 0.00000
16 17 18 19 20
16 9PY 0.00014
17 9PZ 0.00000 0.00007
18 10D 0 0.00000 -0.00007 0.00008
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00095 0.00000 0.00000 0.00000 0.00672
21 10D+2 0.00000 -0.00031 0.00037 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00003 0.00003 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00017 0.00000 0.00000 0.00000 0.00121
26 11D+2 0.00000 -0.00002 0.00002 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00365 0.00198 -0.00231 0.00000 -0.02576
29 2S -0.00191 0.00073 -0.00085 0.00000 -0.01340
30 3S -0.00016 0.00015 -0.00015 0.00000 -0.00108
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00015 -0.00015 0.00018 0.00000 0.00107
33 4PZ -0.00013 0.00008 -0.00009 0.00000 -0.00090
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00003 0.00001 -0.00002 0.00000 0.00014
36 5PZ -0.00003 -0.00002 0.00002 0.00000 -0.00019
37 3 H 1S 0.00365 0.00198 -0.00231 0.00000 0.02576
38 2S 0.00191 0.00073 -0.00085 0.00000 0.01340
39 3S 0.00016 0.00015 -0.00015 0.00000 0.00108
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00015 0.00015 -0.00018 0.00000 0.00107
42 4PZ 0.00013 0.00008 -0.00009 0.00000 0.00090
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00003 -0.00001 0.00002 0.00000 0.00014
45 5PZ 0.00003 -0.00002 0.00002 0.00000 0.00019
21 22 23 24 25
21 10D+2 0.00159
22 10D-2 0.00000 0.00000
23 11D 0 0.00013 0.00000 0.00001
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00022
26 11D+2 0.00010 0.00000 0.00001 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.01001 0.00000 -0.00085 0.00000 -0.00463
29 2S -0.00366 0.00000 -0.00031 0.00000 -0.00240
30 3S -0.00067 0.00000 -0.00006 0.00000 -0.00019
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00078 0.00000 0.00007 0.00000 0.00019
33 4PZ -0.00038 0.00000 -0.00003 0.00000 -0.00016
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00007 0.00000 -0.00001 0.00000 0.00002
36 5PZ 0.00010 0.00000 0.00001 0.00000 -0.00003
37 3 H 1S -0.01001 0.00000 -0.00085 0.00000 0.00463
38 2S -0.00366 0.00000 -0.00031 0.00000 0.00240
39 3S -0.00067 0.00000 -0.00006 0.00000 0.00019
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00078 0.00000 -0.00007 0.00000 0.00019
42 4PZ -0.00038 0.00000 -0.00003 0.00000 0.00016
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00007 0.00000 0.00001 0.00000 0.00002
45 5PZ 0.00010 0.00000 0.00001 0.00000 0.00003
26 27 28 29 30
26 11D+2 0.00001
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00060 0.00000 0.16199
29 2S -0.00021 0.00000 0.07457 0.03539
30 3S -0.00004 0.00000 0.00838 0.00374 0.00051
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00005 0.00000 -0.00902 -0.00393 -0.00050
33 4PZ -0.00002 0.00000 0.00587 0.00268 0.00031
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00001 0.00000 -0.00011 -0.00018 -0.00001
36 5PZ 0.00001 0.00000 0.00011 0.00018 0.00000
37 3 H 1S -0.00060 0.00000 -0.03549 -0.02817 0.00013
38 2S -0.00021 0.00000 -0.02817 -0.01819 -0.00060
39 3S -0.00004 0.00000 0.00013 -0.00060 0.00015
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00005 0.00000 0.00080 -0.00033 0.00016
42 4PZ -0.00002 0.00000 -0.00103 -0.00091 0.00002
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00001 0.00000 -0.00099 -0.00043 -0.00005
45 5PZ 0.00001 0.00000 -0.00131 -0.00059 -0.00007
31 32 33 34 35
31 4PX 0.00000
32 4PY 0.00000 0.00055
33 4PZ 0.00000 -0.00033 0.00021
34 5PX 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 -0.00001 0.00000 0.00000 0.00003
36 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00002
37 3 H 1S 0.00000 -0.00080 -0.00103 0.00000 0.00099
38 2S 0.00000 0.00033 -0.00091 0.00000 0.00043
39 3S 0.00000 -0.00016 0.00002 0.00000 0.00005
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00021 0.00004 0.00000 0.00006
42 4PZ 0.00000 -0.00004 -0.00003 0.00000 0.00004
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00006 -0.00004 0.00000 -0.00001
45 5PZ 0.00000 0.00008 -0.00005 0.00000 0.00000
36 37 38 39 40
36 5PZ 0.00002
37 3 H 1S -0.00131 0.16199
38 2S -0.00059 0.07457 0.03539
39 3S -0.00007 0.00838 0.00374 0.00051
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00008 0.00902 0.00393 0.00050 0.00000
42 4PZ -0.00005 0.00587 0.00268 0.00031 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00011 0.00018 0.00001 0.00000
45 5PZ 0.00000 0.00011 0.00018 0.00000 0.00000
41 42 43 44 45
41 4PY 0.00055
42 4PZ 0.00033 0.00021
43 5PX 0.00000 0.00000 0.00000
44 5PY -0.00001 0.00000 0.00000 0.00003
45 5PZ -0.00002 0.00000 0.00000 0.00002 0.00002
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15016
2 2S -0.15126 2.24545
3 3S -0.00096 -0.02446 0.38692
4 4S 0.00193 -0.05870 0.30186 0.39020
5 5S -0.00023 0.00778 -0.02108 -0.02997 0.00498
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 -0.00282 0.03974 0.02213 -0.00460
29 2S 0.00008 -0.00270 0.01310 -0.01542 -0.00252
30 3S 0.00006 -0.00212 0.00644 0.00965 -0.00172
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 -0.00032 0.00293 0.00107 -0.00006
33 4PZ 0.00000 -0.00013 0.00118 0.00062 -0.00002
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 -0.00004 -0.00387 -0.00478 0.00011
36 5PZ 0.00000 -0.00012 -0.00067 -0.00045 0.00002
37 3 H 1S 0.00006 -0.00282 0.03974 0.02213 -0.00460
38 2S 0.00008 -0.00270 0.01310 -0.01542 -0.00252
39 3S 0.00006 -0.00212 0.00644 0.00965 -0.00172
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00032 0.00293 0.00107 -0.00006
42 4PZ 0.00000 -0.00013 0.00118 0.00062 -0.00002
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 -0.00004 -0.00387 -0.00478 0.00011
45 5PZ 0.00000 -0.00012 -0.00067 -0.00045 0.00002
6 7 8 9 10
6 6PX 2.02504
7 6PY 0.00000 2.03034
8 6PZ 0.00000 0.00000 2.01775
9 7PX -0.02251 0.00000 0.00000 0.28127
10 7PY 0.00000 -0.02091 0.00000 0.00000 0.23469
11 7PZ 0.00000 0.00000 -0.01575 0.00000 0.00000
12 8PX -0.01052 0.00000 0.00000 0.19151 0.00000
13 8PY 0.00000 -0.00403 0.00000 0.00000 0.07542
14 8PZ 0.00000 0.00000 -0.00518 0.00000 0.00000
15 9PX -0.00009 0.00000 0.00000 0.00354 0.00000
16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00162
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 0.00000 -0.00315 -0.00103 0.00000 0.07298
29 2S 0.00000 -0.00267 -0.00134 0.00000 0.03681
30 3S 0.00000 -0.00007 0.00000 0.00000 0.00074
31 4PX -0.00003 0.00000 0.00000 0.00097 0.00000
32 4PY 0.00000 -0.00012 -0.00007 0.00000 0.00194
33 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00162
34 5PX -0.00004 0.00000 0.00000 0.00085 0.00000
35 5PY 0.00000 -0.00016 -0.00046 0.00000 0.00005
36 5PZ 0.00000 -0.00019 0.00007 0.00000 0.00039
37 3 H 1S 0.00000 -0.00315 -0.00103 0.00000 0.07298
38 2S 0.00000 -0.00267 -0.00134 0.00000 0.03681
39 3S 0.00000 -0.00007 0.00000 0.00000 0.00074
40 4PX -0.00003 0.00000 0.00000 0.00097 0.00000
41 4PY 0.00000 -0.00012 -0.00007 0.00000 0.00194
42 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00162
43 5PX -0.00004 0.00000 0.00000 0.00085 0.00000
44 5PY 0.00000 -0.00016 -0.00046 0.00000 0.00005
45 5PZ 0.00000 -0.00019 0.00007 0.00000 0.00039
11 12 13 14 15
11 7PZ 0.22212
12 8PX 0.00000 0.32445
13 8PY 0.00000 0.00000 0.06019
14 8PZ 0.10123 0.00000 0.00000 0.11638
15 9PX 0.00000 0.01162 0.00000 0.00000 0.00105
16 9PY 0.00000 0.00000 -0.00253 0.00000 0.00000
17 9PZ 0.00037 0.00000 0.00000 0.00116 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 0.02502 0.00000 0.04278 0.01819 0.00000
29 2S 0.01730 0.00000 0.03088 0.01979 0.00000
30 3S -0.00001 0.00000 0.00112 -0.00019 0.00000
31 4PX 0.00000 0.00117 0.00000 0.00000 0.00003
32 4PY 0.00142 0.00000 -0.00007 0.00033 0.00000
33 4PZ 0.00001 0.00000 0.00034 0.00010 0.00000
34 5PX 0.00000 0.00143 0.00000 0.00000 0.00005
35 5PY 0.00209 0.00000 -0.00013 0.00143 0.00000
36 5PZ 0.00008 0.00000 0.00018 0.00003 0.00000
37 3 H 1S 0.02502 0.00000 0.04278 0.01819 0.00000
38 2S 0.01730 0.00000 0.03088 0.01979 0.00000
39 3S -0.00001 0.00000 0.00112 -0.00019 0.00000
40 4PX 0.00000 0.00117 0.00000 0.00000 0.00003
41 4PY 0.00142 0.00000 -0.00007 0.00033 0.00000
42 4PZ 0.00001 0.00000 0.00034 0.00010 0.00000
43 5PX 0.00000 0.00143 0.00000 0.00000 0.00005
44 5PY 0.00209 0.00000 -0.00013 0.00143 0.00000
45 5PZ 0.00008 0.00000 0.00018 0.00003 0.00000
16 17 18 19 20
16 9PY 0.00028
17 9PZ 0.00000 0.00021
18 10D 0 0.00000 0.00000 0.00165
19 10D+1 0.00000 0.00000 0.00000 0.00174
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01344
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 0.00045 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00061 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00132
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 -0.00119 -0.00027 0.00050 0.00000 0.01825
29 2S -0.00134 -0.00004 0.00017 0.00000 0.00440
30 3S -0.00012 -0.00009 0.00000 0.00000 0.00003
31 4PX 0.00000 0.00000 0.00000 -0.00009 0.00000
32 4PY 0.00001 0.00000 -0.00006 0.00000 0.00048
33 4PZ 0.00000 0.00001 -0.00002 0.00000 -0.00009
34 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000
35 5PY 0.00001 0.00001 -0.00013 0.00000 0.00001
36 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.00008
37 3 H 1S -0.00119 -0.00027 0.00050 0.00000 0.01825
38 2S -0.00134 -0.00004 0.00017 0.00000 0.00440
39 3S -0.00012 -0.00009 0.00000 0.00000 0.00003
40 4PX 0.00000 0.00000 0.00000 -0.00009 0.00000
41 4PY 0.00001 0.00000 -0.00006 0.00000 0.00048
42 4PZ 0.00000 0.00001 -0.00002 0.00000 -0.00009
43 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000
44 5PY 0.00001 0.00001 -0.00013 0.00000 0.00001
45 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.00008
21 22 23 24 25
21 10D+2 0.00931
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00042
24 11D+1 0.00000 0.00000 0.00000 0.00072
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00044
26 11D+2 0.00177 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 0.00919 0.00000 0.00017 0.00000 0.00251
29 2S 0.00262 0.00000 0.00014 0.00000 0.00129
30 3S 0.00001 0.00000 0.00000 0.00000 0.00002
31 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
32 4PY 0.00009 0.00000 -0.00002 0.00000 -0.00001
33 4PZ 0.00005 0.00000 -0.00001 0.00000 -0.00004
34 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
35 5PY -0.00023 0.00000 -0.00011 0.00000 -0.00001
36 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00003
37 3 H 1S 0.00919 0.00000 0.00017 0.00000 0.00251
38 2S 0.00262 0.00000 0.00014 0.00000 0.00129
39 3S 0.00001 0.00000 0.00000 0.00000 0.00002
40 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
41 4PY 0.00009 0.00000 -0.00002 0.00000 -0.00001
42 4PZ 0.00005 0.00000 -0.00001 0.00000 -0.00004
43 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
44 5PY -0.00023 0.00000 -0.00011 0.00000 -0.00001
45 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00003
26 27 28 29 30
26 11D+2 0.00151
27 11D-2 0.00000 0.00000
28 2 H 1S 0.00150 0.00000 0.34332
29 2S 0.00140 0.00000 0.11640 0.09319
30 3S -0.00002 0.00000 0.00466 0.00419 0.00113
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
33 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00028 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00150 0.00000 -0.00020 -0.00251 -0.00019
38 2S 0.00140 0.00000 -0.00251 -0.00337 -0.00111
39 3S -0.00002 0.00000 -0.00019 -0.00111 0.00029
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00003 0.00000 0.00001 -0.00001 0.00001
42 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00028 0.00000 0.00012 0.00076 -0.00007
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4PX 0.00016
32 4PY 0.00000 0.00112
33 4PZ 0.00000 0.00000 0.00047
34 5PX 0.00002 0.00000 0.00000 0.00002
35 5PY 0.00000 0.00002 0.00000 0.00000 0.00045
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00000 0.00001 0.00000 0.00000 0.00012
38 2S 0.00000 -0.00001 0.00000 0.00000 0.00076
39 3S 0.00000 0.00001 0.00000 0.00000 -0.00007
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00018
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PZ 0.00004
37 3 H 1S 0.00000 0.34332
38 2S 0.00000 0.11640 0.09319
39 3S 0.00000 0.00466 0.00419 0.00113
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
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 0.00002
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4PY 0.00112
42 4PZ 0.00000 0.00047
43 5PX 0.00000 0.00000 0.00002
44 5PY 0.00002 0.00000 0.00000 0.00045
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00004
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00007 1.00003 1.00004 -0.00001
2 2S 2.00231 1.00177 1.00054 0.00123
3 3S 0.75998 0.44547 0.31450 0.13097
4 4S 0.63097 0.41317 0.21780 0.19536
5 5S -0.05610 -0.03159 -0.02451 -0.00708
6 6PX 1.99180 0.99730 0.99450 0.00281
7 6PY 1.99267 0.99633 0.99633 0.00000
8 6PZ 1.99116 0.99663 0.99453 0.00211
9 7PX 0.45745 0.45163 0.00582 0.44582
10 7PY 0.51662 0.25831 0.25831 0.00000
11 7PZ 0.39977 0.35665 0.04313 0.31352
12 8PX 0.52226 0.52260 -0.00034 0.52295
13 8PY 0.27923 0.13962 0.13962 0.00000
14 8PZ 0.29298 0.27256 0.02042 0.25214
15 9PX 0.01627 0.01625 0.00002 0.01623
16 9PY -0.00898 -0.00449 -0.00449 0.00000
17 9PZ 0.00098 0.00217 -0.00119 0.00336
18 10D 0 0.00303 0.00267 0.00037 0.00230
19 10D+1 0.00210 0.00210 0.00000 0.00210
20 10D-1 0.06075 0.03038 0.03038 0.00000
21 10D+2 0.03449 0.02566 0.00884 0.01682
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00121 0.00110 0.00011 0.00099
24 11D+1 0.00118 0.00118 0.00000 0.00118
25 11D-1 0.00923 0.00462 0.00462 0.00000
26 11D+2 0.00841 0.00799 0.00043 0.00756
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.70155 0.36626 0.33530 0.03096
29 2S 0.30950 0.15958 0.14992 0.00965
30 3S 0.02265 0.01196 0.01069 0.00127
31 4PX 0.00220 0.00220 0.00000 0.00220
32 4PY 0.00868 0.00438 0.00431 0.00007
33 4PZ 0.00399 0.00230 0.00169 0.00061
34 5PX 0.00227 0.00227 0.00000 0.00226
35 5PY -0.00502 -0.00345 -0.00157 -0.00188
36 5PZ -0.00076 -0.00054 -0.00022 -0.00032
37 3 H 1S 0.70155 0.36626 0.33530 0.03096
38 2S 0.30950 0.15958 0.14992 0.00965
39 3S 0.02265 0.01196 0.01069 0.00127
40 4PX 0.00220 0.00220 0.00000 0.00220
41 4PY 0.00868 0.00438 0.00431 0.00007
42 4PZ 0.00399 0.00230 0.00169 0.00061
43 5PX 0.00227 0.00227 0.00000 0.00226
44 5PY -0.00502 -0.00345 -0.00157 -0.00188
45 5PZ -0.00076 -0.00054 -0.00022 -0.00032
Condensed to atoms (all electrons):
1 2 3
1 Si 13.182504 0.363675 0.363675
2 H 0.363675 0.690470 -0.009072
3 H 0.363675 -0.009072 0.690470
Atomic-Atomic Spin Densities.
1 2 3
1 Si 1.976786 -0.033219 -0.033219
2 H -0.033219 0.068049 0.009996
3 H -0.033219 0.009996 0.068049
Mulliken charges and spin densities:
1 2
1 Si 0.090146 1.910348
2 H -0.045073 0.044826
3 H -0.045073 0.044826
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 50.4256
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0590 Tot= 0.0590
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.7998 YY= -15.3057 ZZ= -15.1852
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.0363 YY= 0.4579 ZZ= 0.5784
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9396 XYY= 0.0000
XXY= 0.0000 XXZ= -0.9403 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.5588 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -34.7385 YYYY= -43.9932 ZZZZ= -33.0210 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.5378 XXZZ= -11.4588 YYZZ= -12.3728
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.017445816410D+01 E-N=-7.118954492961D+02 KE= 2.899745688172D+02
Symmetry A1 KE= 2.385843768855D+02
Symmetry A2 KE= 4.557962889751D-34
Symmetry B1 KE= 2.533894189206D+01
Symmetry B2 KE= 2.605125003969D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.805517 92.241590
2 (A1)--O -6.154809 13.246504
3 (B2)--O -4.265938 12.196077
4 (A1)--O -4.262735 12.195444
5 (B1)--O -4.254763 12.202547
6 (A1)--O -0.729133 1.049063
7 (B2)--O -0.514755 0.829548
8 (A1)--O -0.390078 1.119175
9 (B1)--O -0.303734 0.933848
10 (A1)--V 0.041215 0.114197
11 (B2)--V 0.059715 0.081707
12 (A1)--V 0.066411 0.103488
13 (B1)--V 0.076102 0.142078
14 (B2)--V 0.088696 0.142273
15 (A1)--V 0.125901 0.258279
16 (A1)--V 0.166925 0.624514
17 (B2)--V 0.180483 0.478911
18 (A2)--V 0.195557 0.299319
19 (A1)--V 0.196443 0.299709
20 (B1)--V 0.196628 0.300008
21 (A1)--V 0.336805 0.562190
22 (B2)--V 0.358014 0.577715
23 (A1)--V 0.364697 0.635996
24 (B2)--V 0.383140 0.652316
25 (B2)--V 0.438118 0.511762
26 (A2)--V 0.453682 0.541488
27 (B1)--V 0.463500 0.538673
28 (A1)--V 0.510311 0.785292
29 (B1)--V 0.521181 1.800984
30 (A1)--V 0.578786 1.488917
31 (B2)--V 0.644530 1.390018
32 (B1)--V 0.672828 1.107683
33 (A1)--V 0.687935 1.615416
34 (A2)--V 0.691084 1.104422
35 (A1)--V 0.725390 1.153279
36 (A1)--V 0.927851 1.829313
37 (B2)--V 0.956931 2.075702
38 (A1)--V 1.156632 1.872339
39 (B2)--V 1.268395 2.049573
40 (B2)--V 1.847702 2.215246
41 (B1)--V 1.889269 2.264098
42 (A2)--V 1.941600 2.295341
43 (A1)--V 2.015504 2.412698
44 (A1)--V 2.117907 2.891664
45 (B2)--V 2.292856 3.250912
Total kinetic energy from orbitals= 2.920275914601D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 1.04144 -462.77771 -165.13059 -154.36603
2 H(1) 0.01797 40.16139 14.33058 13.39640
3 H(1) 0.01797 40.16139 14.33058 13.39640
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.052465 -1.376901 0.324437
2 Atom -0.006788 0.012137 -0.005349
3 Atom -0.006788 0.012137 -0.005349
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.027665
3 Atom 0.000000 0.000000 0.027665
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.3769 146.067 52.120 48.723 0.0000 1.0000 0.0000
1 Si(29) Bbb 0.3244 -34.418 -12.281 -11.480 0.0000 0.0000 1.0000
Bcc 1.0525 -111.650 -39.839 -37.242 1.0000 0.0000 0.0000
Baa -0.0256 -13.669 -4.878 -4.560 0.0000 0.5910 0.8066
2 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000
Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 -0.5910
Baa -0.0256 -13.669 -4.878 -4.560 0.0000 -0.5910 0.8066
3 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000
Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 0.5910
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:44:21 2019, MaxMem= 13421772800 cpu: 6.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2Si1(3)\LOOS\04-Apr-
2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H
,1,1.48656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Ver
sion=ES64L-G09RevD.01\State=3-B1\HF=-290.0105883\MP2=-290.0880817\MP3=
-290.1059257\PUHF=-290.0105883\PMP2-0=-290.0880817\MP4SDQ=-290.1097907
\CCSD=-290.1110914\CCSD(T)=-290.1133477\RMSD=5.979e-09\PG=C02V [C2(Si1
),SGV(H2)]\\@
THE ATTENTION SPAN OF A COMPUTER IS AS LONG
AS ITS EXTENSION CORD.
Job cpu time: 0 days 0 hours 15 minutes 42.4 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:44:21 2019.
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