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srDFT_G2/G09/Large_core/Molecules/avdz/SiO.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=SiO.inp
Output=SiO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-115414.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115415.
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 19:47:33 2019, MaxMem= 13421772800 cpu: 2.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
O 1 sio
Variables:
sio 1.51283
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 28 16
AtmWgt= 27.9769284 15.9949146
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 14.0000000 8.0000000
Leave Link 101 at Thu Apr 4 19:47:33 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 8 0 0.000000 0.000000 1.512826
---------------------------------------------------------------------
Stoichiometry OSi
Framework group C*V[C*(OSi)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.550118
2 8 0 0.000000 0.000000 -0.962707
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177
Leave Link 202 at Thu Apr 4 19:47:33 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: 12 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224
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 1.039573247224
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 1.039573247224
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 1.039573247224
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224
0.3320000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224
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 1.039573247224
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 1.039573247224
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224
0.2500000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224
0.2750000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224
0.8230000000D-01 0.1000000000D+01
Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -1.819253182642
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -1.819253182642
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -1.819253182642
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.819253182642
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -1.819253182642
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -1.819253182642
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.819253182642
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -1.819253182642
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -1.819253182642
0.3320000000D+00 0.1000000000D+01
There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 24 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
50 basis functions, 124 primitive gaussians, 54 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 39.1769149851 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+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 19:47:33 2019, MaxMem= 13421772800 cpu: 0.9
(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.
NBasis= 50 RedAO= T EigKep= 3.08D-03 NBF= 24 4 11 11
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
Leave Link 302 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.7
(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= -363.545008860077
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 4.0
(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=1703610.
IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981
LenX= 13421305981 LenY= 13421302624
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -363.629145438281
DIIS: error= 6.45D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -363.629145438281 IErMin= 1 ErrMin= 6.45D-02
ErrMax= 6.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.28D-01
IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.281 Goal= None Shift= 0.000
GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.24D-02 MaxDP=1.99D-01 OVMax= 2.94D-01
Cycle 2 Pass 1 IDiag 1:
E= -363.700464979538 Delta-E= -0.071319541257 Rises=F Damp=T
DIIS: error= 1.56D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -363.700464979538 IErMin= 2 ErrMin= 1.56D-02
ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 2.28D-01
IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01
Coeff-Com: 0.178D-01 0.982D+00
Coeff-En: 0.120D+00 0.880D+00
Coeff: 0.338D-01 0.966D+00
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.36D-03 MaxDP=3.07D-02 DE=-7.13D-02 OVMax= 1.69D-01
Cycle 3 Pass 1 IDiag 1:
E= -363.800398689152 Delta-E= -0.099933709614 Rises=F Damp=F
DIIS: error= 6.25D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -363.800398689152 IErMin= 3 ErrMin= 6.25D-03
ErrMax= 6.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-02
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.25D-02
Coeff-Com: -0.812D-01 0.750D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.762D-01 0.703D-01 0.101D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=2.22D-02 DE=-9.99D-02 OVMax= 1.60D-02
Cycle 4 Pass 1 IDiag 1:
E= -363.802181446208 Delta-E= -0.001782757056 Rises=F Damp=F
DIIS: error= 6.76D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -363.802181446208 IErMin= 4 ErrMin= 6.76D-04
ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 1.66D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03
Coeff-Com: 0.294D-01-0.427D-01-0.349D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.292D-01-0.424D-01-0.347D+00 0.136D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=4.30D-04 MaxDP=7.84D-03 DE=-1.78D-03 OVMax= 5.82D-03
Cycle 5 Pass 1 IDiag 1:
E= -363.802265253547 Delta-E= -0.000083807339 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -363.802265253547 IErMin= 5 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 2.69D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=3.76D-05 MaxDP=5.26D-04 DE=-8.38D-05 OVMax= 8.22D-04
Cycle 6 Pass 1 IDiag 1:
E= -363.802267145000 Delta-E= -0.000001891453 Rises=F Damp=F
DIIS: error= 4.81D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -363.802267145000 IErMin= 6 ErrMin= 4.81D-05
ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 7.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01
Coeff: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=7.37D-06 MaxDP=9.37D-05 DE=-1.89D-06 OVMax= 1.93D-04
Cycle 7 Pass 1 IDiag 1:
E= -363.802267251722 Delta-E= -0.000000106722 Rises=F Damp=F
DIIS: error= 1.52D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -363.802267251722 IErMin= 7 ErrMin= 1.52D-05
ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 5.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00
Coeff-Com: 0.135D+01
Coeff: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00
Coeff: 0.135D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=3.99D-06 MaxDP=4.70D-05 DE=-1.07D-07 OVMax= 7.85D-05
Cycle 8 Pass 1 IDiag 1:
E= -363.802267265289 Delta-E= -0.000000013567 Rises=F Damp=F
DIIS: error= 2.96D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -363.802267265289 IErMin= 8 ErrMin= 2.96D-06
ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 6.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01
Coeff-Com: -0.633D+00 0.154D+01
Coeff: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01
Coeff: -0.633D+00 0.154D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=2.03D-05 DE=-1.36D-08 OVMax= 1.73D-05
Cycle 9 Pass 1 IDiag 1:
E= -363.802267266292 Delta-E= -0.000000001003 Rises=F Damp=F
DIIS: error= 7.26D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -363.802267266292 IErMin= 9 ErrMin= 7.26D-07
ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 2.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02
Coeff-Com: 0.335D-01-0.230D+00 0.119D+01
Coeff: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02
Coeff: 0.335D-01-0.230D+00 0.119D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=2.64D-07 MaxDP=3.95D-06 DE=-1.00D-09 OVMax= 2.81D-06
Cycle 10 Pass 1 IDiag 1:
E= -363.802267266321 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 1.22D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -363.802267266321 IErMin=10 ErrMin= 1.22D-07
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.05D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02
Coeff-Com: -0.344D-02 0.469D-01-0.412D+00 0.137D+01
Coeff: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02
Coeff: -0.344D-02 0.469D-01-0.412D+00 0.137D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=5.02D-08 MaxDP=9.28D-07 DE=-2.89D-11 OVMax= 5.93D-07
Cycle 11 Pass 1 IDiag 1:
E= -363.802267266322 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.57D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -363.802267266322 IErMin=11 ErrMin= 5.57D-09
ErrMax= 5.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 1.00D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03
Coeff-Com: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01
Coeff: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03
Coeff: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01
Gap= 0.458 Goal= None Shift= 0.000
RMSDP=2.54D-09 MaxDP=3.33D-08 DE=-1.19D-12 OVMax= 3.09D-08
SCF Done: E(ROHF) = -363.802267266 A.U. after 11 cycles
NFock= 11 Conv=0.25D-08 -V/T= 2.0004
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.636593595308D+02 PE=-9.462172139575D+02 EE= 1.795786721753D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 10.9
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
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 2.29D-04
Largest core mixing into a valence orbital is 8.65D-05
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 8.65D-05
Range of M.O.s used for correlation: 7 50
NBasis= 50 NAE= 11 NBE= 11 NFC= 6 NFV= 0
NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39
**** Warning!!: The largest alpha MO coefficient is 0.11492541D+02
**** Warning!!: The largest beta MO coefficient is 0.11492541D+02
Singles contribution to E2= -0.4643943630D-16
Leave Link 801 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 13421546268
LASXX= 50118 LTotXX= 50118 LenRXX= 50118
LTotAB= 55470 MaxLAS= 326700 LenRXY= 326700
NonZer= 344520 LenScr= 917504 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1294322
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 13421546268
LASXX= 50118 LTotXX= 50118 LenRXX= 326700
LTotAB= 43378 MaxLAS= 326700 LenRXY= 43378
NonZer= 344520 LenScr= 917504 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1287582
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1496408089D-01 E2= -0.3805083068D-01
alpha-beta T2 = 0.8653325588D-01 E2= -0.2127796585D+00
beta-beta T2 = 0.1496408089D-01 E2= -0.3805083068D-01
ANorm= 0.1056627379D+01
E2 = -0.2888813199D+00 EUMP2 = -0.36409114858618D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.36380226727D+03 E(PMP2)= -0.36409114859D+03
Leave Link 804 at Thu Apr 4 19:47:35 2019, MaxMem= 13421772800 cpu: 8.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 6 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=1639108.
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= 1275 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= -0.20599630D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.8530180D-02 conv= 1.00D-05.
RLE energy= -0.2839476973
E3= 0.70793078D-02 EROMP3= -0.36408406928D+03
E4(SDQ)= -0.15709322D-01 ROMP4(SDQ)= -0.36409977860D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28386198 E(Corr)= -364.08612924
NORM(A)= 0.10538599D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.7668935D-01 conv= 1.00D-05.
RLE energy= -0.2824620430
DE(Corr)= -0.27561239 E(CORR)= -364.07787965 Delta= 8.25D-03
NORM(A)= 0.10534529D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.7321322D-01 conv= 1.00D-05.
RLE energy= -0.2864575718
DE(Corr)= -0.27887157 E(CORR)= -364.08113883 Delta=-3.26D-03
NORM(A)= 0.10569399D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.0522029D-01 conv= 1.00D-05.
RLE energy= -0.2999001222
DE(Corr)= -0.28148048 E(CORR)= -364.08374775 Delta=-2.61D-03
NORM(A)= 0.11110077D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.1325838D-01 conv= 1.00D-05.
RLE energy= -0.2924059521
DE(Corr)= -0.31122239 E(CORR)= -364.11348966 Delta=-2.97D-02
NORM(A)= 0.10696001D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.9748934D-02 conv= 1.00D-05.
RLE energy= -0.2930380767
DE(Corr)= -0.29086284 E(CORR)= -364.09313011 Delta= 2.04D-02
NORM(A)= 0.10729656D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.0817497D-03 conv= 1.00D-05.
RLE energy= -0.2929899228
DE(Corr)= -0.29293166 E(CORR)= -364.09519892 Delta=-2.07D-03
NORM(A)= 0.10732044D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.5854709D-03 conv= 1.00D-05.
RLE energy= -0.2929908763
DE(Corr)= -0.29300620 E(CORR)= -364.09527347 Delta=-7.45D-05
NORM(A)= 0.10732193D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.8356136D-04 conv= 1.00D-05.
RLE energy= -0.2929887142
DE(Corr)= -0.29298501 E(CORR)= -364.09525227 Delta= 2.12D-05
NORM(A)= 0.10732335D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4677923D-04 conv= 1.00D-05.
RLE energy= -0.2929868411
DE(Corr)= -0.29298659 E(CORR)= -364.09525386 Delta=-1.59D-06
NORM(A)= 0.10732345D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.9211672D-05 conv= 1.00D-05.
RLE energy= -0.2929867879
DE(Corr)= -0.29298705 E(CORR)= -364.09525431 Delta=-4.50D-07
NORM(A)= 0.10732342D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.3871268D-05 conv= 1.00D-05.
RLE energy= -0.2929871606
DE(Corr)= -0.29298700 E(CORR)= -364.09525426 Delta= 4.70D-08
NORM(A)= 0.10732346D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.4400985D-06 conv= 1.00D-05.
RLE energy= -0.2929869560
DE(Corr)= -0.29298697 E(CORR)= -364.09525423 Delta= 3.28D-08
NORM(A)= 0.10732346D+01
CI/CC converged in 13 iterations to DelEn= 3.28D-08 Conv= 1.00D-07 ErrA1= 9.44D-06 Conv= 1.00D-05
Largest amplitude= 4.62D-02
Time for triples= 1403.82 seconds.
T4(CCSD)= -0.15993112D-01
T5(CCSD)= 0.26299845D-02
CCSD(T)= -0.36410861736D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 1638.7
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
(SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566
Alpha occ. eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569
Alpha occ. eigenvalues -- -0.43751
Alpha virt. eigenvalues -- 0.02062 0.02062 0.05303 0.06943 0.09556
Alpha virt. eigenvalues -- 0.09556 0.17333 0.21224 0.21224 0.24061
Alpha virt. eigenvalues -- 0.26342 0.26342 0.31440 0.31440 0.38372
Alpha virt. eigenvalues -- 0.39674 0.55214 0.55214 0.57341 0.67497
Alpha virt. eigenvalues -- 0.67497 0.77147 0.77147 0.80830 1.06079
Alpha virt. eigenvalues -- 1.06079 1.11028 1.28175 1.28175 1.41983
Alpha virt. eigenvalues -- 1.56266 1.56266 1.69613 2.93907 3.63034
Alpha virt. eigenvalues -- 3.63034 3.69724 3.69724 3.71127
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566
1 1 Si 1S 1.00086 0.00006 -0.26459 -0.00037 0.00000
2 2S -0.00303 0.00056 1.03465 0.00160 0.00000
3 3S 0.00108 0.00235 0.03943 -0.00064 0.00000
4 4S -0.00124 0.00509 -0.04142 0.00759 0.00000
5 5S 0.00000 0.00036 -0.00006 0.00204 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99408
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00001 0.00011 -0.00047 0.99434 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.02105
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00034 -0.00332 -0.00422 0.01692 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00497
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00044 -0.00291 0.01415 -0.00731 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00085
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00001 0.00015 0.00021 0.00037 0.00000
18 10D 0 0.00014 0.00151 0.00101 0.00055 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
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 -0.00015 0.00061 -0.00366 0.00117 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00080
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 O 1S 0.00001 0.99728 -0.00058 0.00216 0.00000
29 2S 0.00008 0.01619 0.00127 -0.00301 0.00000
30 3S -0.00033 -0.00821 -0.00180 -0.00300 0.00000
31 4S 0.00079 -0.00399 0.02644 -0.00942 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00070
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ -0.00001 0.00129 0.00122 -0.00473 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 -0.00057
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ -0.00032 -0.00419 -0.00214 -0.00261 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00144
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00026 -0.00111 0.00852 -0.00224 0.00000
41 8D 0 0.00000 0.00027 0.00105 -0.00185 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00055
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.00016 -0.00157 -0.00174 -0.00094 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00071
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569
1 1 Si 1S 0.00000 0.02121 0.04985 0.00000 0.00000
2 2S 0.00000 -0.09700 -0.20259 0.00000 0.00000
3 3S 0.00000 0.11234 0.38710 0.00000 0.00000
4 4S 0.00000 -0.06680 0.21648 0.00000 0.00000
5 5S 0.00000 -0.02731 -0.01966 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.09721
7 6PY 0.99408 0.00000 0.00000 -0.09721 0.00000
8 6PZ 0.00000 0.08435 0.04172 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.19826
10 7PY 0.02105 0.00000 0.00000 0.19826 0.00000
11 7PZ 0.00000 -0.07856 -0.04983 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.10029
13 8PY -0.00497 0.00000 0.00000 0.10029 0.00000
14 8PZ 0.00000 0.05572 0.06444 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01087
16 9PY 0.00085 0.00000 0.00000 -0.01087 0.00000
17 9PZ 0.00000 0.00565 0.00058 0.00000 0.00000
18 10D 0 0.00000 0.03467 0.03755 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07129
20 10D-1 -0.00033 0.00000 0.00000 -0.07129 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 -0.02533 -0.02459 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00102
25 11D-1 0.00080 0.00000 0.00000 0.00102 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 O 1S 0.00000 -0.21504 0.06959 0.00000 0.00000
29 2S 0.00000 0.43772 -0.16580 0.00000 0.00000
30 3S 0.00000 0.51376 -0.25483 0.00000 0.00000
31 4S 0.00000 0.14023 -0.01496 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.54337
33 5PY 0.00070 0.00000 0.00000 0.54337 0.00000
34 5PZ 0.00000 0.09290 0.45818 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.41316
36 6PY -0.00057 0.00000 0.00000 0.41316 0.00000
37 6PZ 0.00000 0.08817 0.28187 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.07514
39 7PY 0.00144 0.00000 0.00000 0.07514 0.00000
40 7PZ 0.00000 0.02022 0.02325 0.00000 0.00000
41 8D 0 0.00000 0.01393 0.01652 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.01813
43 8D-1 0.00055 0.00000 0.00000 0.01813 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.02646 0.01945 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.04205
48 9D-1 -0.00071 0.00000 0.00000 0.04205 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O V V V V
Eigenvalues -- -0.43751 0.02062 0.02062 0.05303 0.06943
1 1 Si 1S 0.03697 0.00000 0.00000 -0.01296 0.00879
2 2S -0.14809 0.00000 0.00000 0.04829 -0.03233
3 3S 0.30479 0.00000 0.00000 -0.11849 0.07748
4 4S 0.42671 0.00000 0.00000 0.26063 -0.71428
5 5S 0.03211 0.00000 0.00000 0.84544 -2.30314
6 6PX 0.00000 0.00000 -0.10731 0.00000 0.00000
7 6PY 0.00000 -0.10731 0.00000 0.00000 0.00000
8 6PZ -0.16666 0.00000 0.00000 0.01063 -0.04132
9 7PX 0.00000 0.00000 0.24195 0.00000 0.00000
10 7PY 0.00000 0.24195 0.00000 0.00000 0.00000
11 7PZ 0.36791 0.00000 0.00000 -0.00726 0.13021
12 8PX 0.00000 0.00000 0.42273 0.00000 0.00000
13 8PY 0.00000 0.42273 0.00000 0.00000 0.00000
14 8PZ 0.21440 0.00000 0.00000 -0.63550 1.25279
15 9PX 0.00000 0.00000 0.73824 0.00000 0.00000
16 9PY 0.00000 0.73824 0.00000 0.00000 0.00000
17 9PZ -0.00381 0.00000 0.00000 1.12368 0.60817
18 10D 0 -0.06862 0.00000 0.00000 0.07074 -0.01539
19 10D+1 0.00000 0.00000 0.06630 0.00000 0.00000
20 10D-1 0.00000 0.06630 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 0.00949 0.00000 0.00000 0.09102 -0.24424
24 11D+1 0.00000 0.00000 0.04124 0.00000 0.00000
25 11D-1 0.00000 0.04124 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 O 1S 0.00090 0.00000 0.00000 -0.01357 -0.02075
29 2S 0.00467 0.00000 0.00000 0.04003 0.04887
30 3S 0.03803 0.00000 0.00000 0.00593 0.10365
31 4S 0.06695 0.00000 0.00000 -0.78157 2.75209
32 5PX 0.00000 0.00000 -0.18596 0.00000 0.00000
33 5PY 0.00000 -0.18596 0.00000 0.00000 0.00000
34 5PZ -0.34565 0.00000 0.00000 0.04671 -0.02606
35 6PX 0.00000 0.00000 -0.15753 0.00000 0.00000
36 6PY 0.00000 -0.15753 0.00000 0.00000 0.00000
37 6PZ -0.22213 0.00000 0.00000 0.01558 0.13505
38 7PX 0.00000 0.00000 -0.30442 0.00000 0.00000
39 7PY 0.00000 -0.30442 0.00000 0.00000 0.00000
40 7PZ -0.02345 0.00000 0.00000 -0.55848 0.58685
41 8D 0 -0.01259 0.00000 0.00000 0.00265 0.00183
42 8D+1 0.00000 0.00000 0.00157 0.00000 0.00000
43 8D-1 0.00000 0.00157 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.01394 0.00000 0.00000 -0.00379 0.02969
47 9D+1 0.00000 0.00000 -0.01655 0.00000 0.00000
48 9D-1 0.00000 -0.01655 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.09556 0.09556 0.17333 0.21224 0.21224
1 1 Si 1S 0.00000 0.00000 0.00756 0.00000 0.00000
2 2S 0.00000 0.00000 0.05890 0.00000 0.00000
3 3S 0.00000 0.00000 0.25188 0.00000 0.00000
4 4S 0.00000 0.00000 -2.43624 0.00000 0.00000
5 5S 0.00000 0.00000 -1.21115 0.00000 0.00000
6 6PX 0.12903 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.12903 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.04479 0.00000 0.00000
9 7PX -0.26406 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.26406 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.10727 0.00000 0.00000
12 8PX -0.78515 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.78515 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 1.07776 0.00000 0.00000
15 9PX 1.12787 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 1.12787 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.68787 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.14773 0.00000 0.00000
19 10D+1 -0.03241 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.03241 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.04149
22 10D-2 0.00000 0.00000 0.00000 0.04149 0.00000
23 11D 0 0.00000 0.00000 -1.06936 0.00000 0.00000
24 11D+1 -0.26019 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.26019 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.98042
27 11D-2 0.00000 0.00000 0.00000 0.98042 0.00000
28 2 O 1S 0.00000 0.00000 0.02584 0.00000 0.00000
29 2S 0.00000 0.00000 -0.05183 0.00000 0.00000
30 3S 0.00000 0.00000 -0.09470 0.00000 0.00000
31 4S 0.00000 0.00000 3.91028 0.00000 0.00000
32 5PX 0.12641 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.12641 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 -0.14362 0.00000 0.00000
35 6PX 0.16435 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.16435 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 -0.03519 0.00000 0.00000
38 7PX -0.21891 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 -0.21891 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 1.15432 0.00000 0.00000
41 8D 0 0.00000 0.00000 -0.01066 0.00000 0.00000
42 8D+1 -0.00366 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 -0.00366 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.01151
45 8D-2 0.00000 0.00000 0.00000 0.01151 0.00000
46 9D 0 0.00000 0.00000 -0.00766 0.00000 0.00000
47 9D+1 0.00899 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00899 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 -0.01623
50 9D-2 0.00000 0.00000 0.00000 -0.01623 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.24061 0.26342 0.26342 0.31440 0.31440
1 1 Si 1S 0.01555 0.00000 0.00000 0.00000 0.00000
2 2S -0.16766 0.00000 0.00000 0.00000 0.00000
3 3S -0.07117 0.00000 0.00000 0.00000 0.00000
4 4S 4.76787 0.00000 0.00000 0.00000 0.00000
5 5S -0.05264 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00536 0.00000 0.00000 0.07989
7 6PY 0.00000 0.00000 0.00536 0.07989 0.00000
8 6PZ 0.02550 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00483 0.00000 0.00000 -0.20959
10 7PY 0.00000 0.00000 0.00483 -0.20959 0.00000
11 7PZ -0.09300 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.65939 0.00000 0.00000 -1.05410
13 8PY 0.00000 0.00000 -0.65939 -1.05410 0.00000
14 8PZ -2.28011 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.57750 0.00000 0.00000 -0.47102
16 9PY 0.00000 0.00000 -0.57750 -0.47102 0.00000
17 9PZ 0.86052 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.02219 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.02480 0.00000 0.00000 -0.02214
20 10D-1 0.00000 0.00000 0.02480 -0.02214 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 -0.05338 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.26896 0.00000 0.00000 1.76095
25 11D-1 0.00000 0.00000 0.26896 1.76095 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 O 1S 0.04555 0.00000 0.00000 0.00000 0.00000
29 2S -0.05274 0.00000 0.00000 0.00000 0.00000
30 3S -0.46024 0.00000 0.00000 0.00000 0.00000
31 4S -3.55578 0.00000 0.00000 0.00000 0.00000
32 5PX 0.00000 -0.17583 0.00000 0.00000 0.14275
33 5PY 0.00000 0.00000 -0.17583 0.14275 0.00000
34 5PZ -0.02074 0.00000 0.00000 0.00000 0.00000
35 6PX 0.00000 -0.38603 0.00000 0.00000 0.29873
36 6PY 0.00000 0.00000 -0.38603 0.29873 0.00000
37 6PZ -0.15126 0.00000 0.00000 0.00000 0.00000
38 7PX 0.00000 1.95510 0.00000 0.00000 1.81778
39 7PY 0.00000 0.00000 1.95510 1.81778 0.00000
40 7PZ -3.01440 0.00000 0.00000 0.00000 0.00000
41 8D 0 0.01250 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 -0.01865 0.00000 0.00000 -0.01351
43 8D-1 0.00000 0.00000 -0.01865 -0.01351 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.08049 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.03423 0.00000 0.00000 0.03571
48 9D-1 0.00000 0.00000 0.03423 0.03571 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.38372 0.39674 0.55214 0.55214 0.57341
1 1 Si 1S -0.02081 -0.02676 0.00000 0.00000 -0.03706
2 2S 0.04423 0.17498 0.00000 0.00000 -0.17574
3 3S -0.29977 -0.12254 0.00000 0.00000 -1.04688
4 4S -4.74849 -2.32249 0.00000 0.00000 3.19274
5 5S -1.67246 -2.01460 0.00000 0.00000 -0.09365
6 6PX 0.00000 0.00000 0.28786 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.28786 0.00000
8 6PZ 0.03039 0.00788 0.00000 0.00000 0.22111
9 7PX 0.00000 0.00000 -1.29800 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -1.29800 0.00000
11 7PZ 0.13690 -0.29042 0.00000 0.00000 -1.00438
12 8PX 0.00000 0.00000 1.92638 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 1.92638 0.00000
14 8PZ 2.83090 3.65789 0.00000 0.00000 -0.00786
15 9PX 0.00000 0.00000 -0.33280 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.33280 0.00000
17 9PZ 0.18108 0.38165 0.00000 0.00000 -0.43380
18 10D 0 -0.23327 0.20200 0.00000 0.00000 -0.60643
19 10D+1 0.00000 0.00000 -0.29394 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.29394 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 0.09861 -1.97720 0.00000 0.00000 0.55846
24 11D+1 0.00000 0.00000 -0.36229 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.36229 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 O 1S 0.05804 -0.03929 0.00000 0.00000 0.00599
29 2S -0.09793 0.01583 0.00000 0.00000 -0.04776
30 3S -0.60941 0.68199 0.00000 0.00000 0.26285
31 4S 7.33503 5.27631 0.00000 0.00000 -2.39302
32 5PX 0.00000 0.00000 0.04384 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.04384 0.00000
34 5PZ 0.07724 0.19001 0.00000 0.00000 -0.14681
35 6PX 0.00000 0.00000 -0.14461 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 -0.14461 0.00000
37 6PZ 0.72764 0.31648 0.00000 0.00000 -0.16168
38 7PX 0.00000 0.00000 -0.79249 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 -0.79249 0.00000
40 7PZ 2.26106 -0.10978 0.00000 0.00000 -0.65147
41 8D 0 -0.01471 0.02541 0.00000 0.00000 0.01100
42 8D+1 0.00000 0.00000 0.00533 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00533 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.16224 -0.11854 0.00000 0.00000 -0.04679
47 9D+1 0.00000 0.00000 -0.14372 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 -0.14372 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 0.67497 0.67497 0.77147 0.77147 0.80830
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.08587
2 2S 0.00000 0.00000 0.00000 0.00000 -0.42328
3 3S 0.00000 0.00000 0.00000 0.00000 -2.40708
4 4S 0.00000 0.00000 0.00000 0.00000 11.49254
5 5S 0.00000 0.00000 0.00000 0.00000 0.85313
6 6PX 0.00000 0.00000 0.06611 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.06611 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07577
9 7PX 0.00000 0.00000 -0.32277 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.32277 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09790
12 8PX 0.00000 0.00000 0.66077 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.66077 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -5.51097
15 9PX 0.00000 0.00000 0.22410 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.22410 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.12310
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.89728
19 10D+1 0.00000 0.00000 1.26425 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 1.26425 0.00000
21 10D+2 0.00000 1.16627 0.00000 0.00000 0.00000
22 10D-2 1.16627 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.90803
24 11D+1 0.00000 0.00000 -1.06460 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -1.06460 0.00000
26 11D+2 0.00000 -0.69917 0.00000 0.00000 0.00000
27 11D-2 -0.69917 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01802
29 2S 0.00000 0.00000 0.00000 0.00000 0.13668
30 3S 0.00000 0.00000 0.00000 0.00000 -1.20073
31 4S 0.00000 0.00000 0.00000 0.00000 -10.00408
32 5PX 0.00000 0.00000 0.19759 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.19759 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.04268
35 6PX 0.00000 0.00000 0.36776 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.36776 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.92253
38 7PX 0.00000 0.00000 -1.03132 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 -1.03132 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00000 -3.29881
41 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00775
42 8D+1 0.00000 0.00000 -0.01854 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 -0.01854 0.00000
44 8D+2 0.00000 0.00241 0.00000 0.00000 0.00000
45 8D-2 0.00241 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 -0.46174
47 9D+1 0.00000 0.00000 -0.05337 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 -0.05337 0.00000
49 9D+2 0.00000 0.10784 0.00000 0.00000 0.00000
50 9D-2 0.10784 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.06079 1.06079 1.11028 1.28175 1.28175
1 1 Si 1S 0.00000 0.00000 0.02166 0.00000 0.00000
2 2S 0.00000 0.00000 -0.11992 0.00000 0.00000
3 3S 0.00000 0.00000 0.21194 0.00000 0.00000
4 4S 0.00000 0.00000 4.45465 0.00000 0.00000
5 5S 0.00000 0.00000 0.33476 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.08068 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.08068
8 6PZ 0.00000 0.00000 0.24707 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.64381 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.64381
11 7PZ 0.00000 0.00000 -1.72041 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.22811 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.22811
14 8PZ 0.00000 0.00000 -2.10057 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.12246 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.12246
17 9PZ 0.00000 0.00000 -0.00500 0.00000 0.00000
18 10D 0 0.00000 0.00000 1.69721 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.79134 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.79134
21 10D+2 0.00000 -0.33889 0.00000 0.00000 0.00000
22 10D-2 -0.33889 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.04111 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.04510 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04510
26 11D+2 0.00000 -0.08196 0.00000 0.00000 0.00000
27 11D-2 -0.08196 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.08952 0.00000 0.00000
29 2S 0.00000 0.00000 -0.15099 0.00000 0.00000
30 3S 0.00000 0.00000 -1.87360 0.00000 0.00000
31 4S 0.00000 0.00000 -3.88042 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.40935 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.40935
34 5PZ 0.00000 0.00000 -0.21148 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.13478 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.13478
37 6PZ 0.00000 0.00000 -1.89811 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.56313 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.56313
40 7PZ 0.00000 0.00000 -0.96072 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.01412 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.02850 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02850
44 8D+2 0.00000 -0.03320 0.00000 0.00000 0.00000
45 8D-2 -0.03320 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.05660 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 1.30369 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 1.30369
49 9D+2 0.00000 1.06573 0.00000 0.00000 0.00000
50 9D-2 1.06573 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 1.41983 1.56266 1.56266 1.69613 2.93907
1 1 Si 1S -0.07567 0.00000 0.00000 -0.03053 -0.07508
2 2S -0.66385 0.00000 0.00000 -0.42719 -0.69067
3 3S -2.79746 0.00000 0.00000 -1.50913 -3.02174
4 4S 4.58472 0.00000 0.00000 -1.87931 -3.57125
5 5S 0.76302 0.00000 0.00000 -0.76285 -0.29655
6 6PX 0.00000 0.07208 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.07208 0.00000 0.00000
8 6PZ -0.11214 0.00000 0.00000 -0.00426 -0.15057
9 7PX 0.00000 -0.61509 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.61509 0.00000 0.00000
11 7PZ 1.74940 0.00000 0.00000 1.45477 3.73173
12 8PX 0.00000 -0.17113 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -0.17113 0.00000 0.00000
14 8PZ -3.20082 0.00000 0.00000 0.90610 1.75199
15 9PX 0.00000 0.15878 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.15878 0.00000 0.00000
17 9PZ -0.13348 0.00000 0.00000 0.26855 -0.05905
18 10D 0 -0.62818 0.00000 0.00000 -0.40416 -1.76785
19 10D+1 0.00000 0.81409 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.81409 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 1.27263 0.00000 0.00000 -0.02032 -0.08927
24 11D+1 0.00000 -0.01448 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.01448 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 O 1S -0.04640 0.00000 0.00000 -0.05782 -0.08673
29 2S 0.25527 0.00000 0.00000 0.66279 -2.29761
30 3S 0.18753 0.00000 0.00000 -0.21621 5.79788
31 4S -4.18522 0.00000 0.00000 3.60400 3.31646
32 5PX 0.00000 -0.91891 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 -0.91891 0.00000 0.00000
34 5PZ 0.51534 0.00000 0.00000 -0.84892 -0.43705
35 6PX 0.00000 1.66199 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 1.66199 0.00000 0.00000
37 6PZ 0.53303 0.00000 0.00000 2.56995 4.29263
38 7PX 0.00000 -0.35359 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 -0.35359 0.00000 0.00000
40 7PZ -0.43427 0.00000 0.00000 0.61227 0.94302
41 8D 0 -0.03310 0.00000 0.00000 -0.02147 -0.04966
42 8D+1 0.00000 -0.02275 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 -0.02275 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 1.46742 0.00000 0.00000 1.00115 1.76835
47 9D+1 0.00000 0.82355 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.82355 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 3.63034 3.63034 3.69724 3.69724 3.71127
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00327
2 2S 0.00000 0.00000 0.00000 0.00000 0.27464
3 3S 0.00000 0.00000 0.00000 0.00000 0.58545
4 4S 0.00000 0.00000 0.00000 0.00000 -0.26928
5 5S 0.00000 0.00000 0.00000 0.00000 -0.04125
6 6PX 0.00000 0.00000 0.00059 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00059 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05864
9 7PX 0.00000 0.00000 0.20503 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.20503 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22870
12 8PX 0.00000 0.00000 0.32696 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.32696 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.35431
15 9PX 0.00000 0.00000 0.04051 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.04051 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.02920
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.11630
19 10D+1 0.00000 0.00000 -0.20201 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.20201 0.00000
21 10D+2 0.04575 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.04575 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.17485
24 11D+1 0.00000 0.00000 -0.18312 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.18312 0.00000
26 11D+2 0.07543 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.07543 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00264
29 2S 0.00000 0.00000 0.00000 0.00000 0.01578
30 3S 0.00000 0.00000 0.00000 0.00000 0.11525
31 4S 0.00000 0.00000 0.00000 0.00000 0.00896
32 5PX 0.00000 0.00000 0.03058 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.03058 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.05711
35 6PX 0.00000 0.00000 -0.21046 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 -0.21046 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.26609
38 7PX 0.00000 0.00000 -0.35432 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 -0.35432 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00000 -0.25152
41 8D 0 0.00000 0.00000 0.00000 0.00000 1.22316
42 8D+1 0.00000 0.00000 1.21075 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 1.21075 0.00000
44 8D+2 1.17396 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 1.17396 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 -0.94110
47 9D+1 0.00000 0.00000 -0.87602 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 -0.87602 0.00000
49 9D+2 -0.61364 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 -0.61364 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07603
2 2S -0.29442 1.14290
3 3S 0.02360 -0.09366 0.25692
4 4S 0.03486 -0.14341 0.20472 0.23520
5 5S -0.00036 0.00182 -0.00089 0.01129 0.00217
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 -0.00255 0.00915 -0.02582 -0.06015 -0.00644
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 0.01022 -0.04111 0.08383 0.15174 0.01497
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 0.00901 -0.03558 0.09710 0.10105 0.00408
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 -0.00004 0.00012 -0.00029 -0.00188 -0.00029
18 10D 0 -0.00006 0.00024 -0.00244 -0.02350 -0.00389
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 -0.00059 0.00224 -0.00961 0.00058 0.00148
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 O 1S -0.00084 0.00659 0.00537 0.03492 0.00490
29 2S 0.00094 -0.00825 -0.01349 -0.06313 -0.00854
30 3S -0.00026 -0.00572 -0.02942 -0.07324 -0.00781
31 4S -0.00150 0.00685 0.03141 0.01477 -0.00141
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.01170 -0.04939 0.08250 -0.05459 -0.02265
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00796 -0.03498 0.05122 -0.03961 -0.01509
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00127 0.00561 0.00446 -0.00670 -0.00177
41 8D 0 0.00037 -0.00175 0.00417 -0.00278 -0.00111
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00132 -0.00625 0.00618 -0.00345 -0.00156
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.99765
7 6PY 0.00000 0.99765
8 6PZ 0.00000 0.00000 1.02534
9 7PX 0.00165 0.00000 0.00000 0.03975
10 7PY 0.00000 0.00165 0.00000 0.00000 0.03975
11 7PZ 0.00000 0.00000 -0.05319 0.00000 0.00000
12 8PX -0.01469 0.00000 0.00000 0.01978 0.00000
13 8PY 0.00000 -0.01469 0.00000 0.00000 0.01978
14 8PZ 0.00000 0.00000 -0.03562 0.00000 0.00000
15 9PX 0.00191 0.00000 0.00000 -0.00214 0.00000
16 9PY 0.00000 0.00191 0.00000 0.00000 -0.00214
17 9PZ 0.00000 0.00000 0.00150 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01647 0.00000 0.00000
19 10D+1 0.00660 0.00000 0.00000 -0.01414 0.00000
20 10D-1 0.00000 0.00660 0.00000 0.00000 -0.01414
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 -0.00358 0.00000 0.00000
24 11D+1 0.00069 0.00000 0.00000 0.00022 0.00000
25 11D-1 0.00000 0.00069 0.00000 0.00000 0.00022
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 O 1S 0.00000 0.00000 -0.01313 0.00000 0.00000
29 2S 0.00000 0.00000 0.02624 0.00000 0.00000
30 3S 0.00000 0.00000 0.02338 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00934 0.00000 0.00000
32 5PX -0.05213 0.00000 0.00000 0.10774 0.00000
33 5PY 0.00000 -0.05213 0.00000 0.00000 0.10774
34 5PZ 0.00000 0.00000 0.07985 0.00000 0.00000
35 6PX -0.04073 0.00000 0.00000 0.08190 0.00000
36 6PY 0.00000 -0.04073 0.00000 0.00000 0.08190
37 6PZ 0.00000 0.00000 0.05362 0.00000 0.00000
38 7PX -0.00587 0.00000 0.00000 0.01493 0.00000
39 7PY 0.00000 -0.00587 0.00000 0.00000 0.01493
40 7PZ 0.00000 0.00000 0.00435 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00212 0.00000 0.00000
42 8D+1 -0.00121 0.00000 0.00000 0.00361 0.00000
43 8D-1 0.00000 -0.00121 0.00000 0.00000 0.00361
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00444 0.00000 0.00000
47 9D+1 -0.00479 0.00000 0.00000 0.00832 0.00000
48 9D-1 0.00000 -0.00479 0.00000 0.00000 0.00832
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.14433
12 8PX 0.00000 0.01008
13 8PY 0.00000 0.00000 0.01008
14 8PZ 0.07112 0.00000 0.00000 0.05348
15 9PX 0.00000 -0.00109 0.00000 0.00000 0.00012
16 9PY 0.00000 0.00000 -0.00109 0.00000 0.00000
17 9PZ -0.00187 0.00000 0.00000 -0.00047 0.00000
18 10D 0 -0.02984 0.00000 0.00000 -0.01035 0.00000
19 10D+1 0.00000 -0.00715 0.00000 0.00000 0.00077
20 10D-1 0.00000 0.00000 -0.00715 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 0.00674 0.00000 0.00000 -0.00102 0.00000
24 11D+1 0.00000 0.00010 0.00000 0.00000 -0.00001
25 11D-1 0.00000 0.00000 0.00010 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 O 1S 0.01048 0.00000 0.00000 -0.01023 0.00000
29 2S -0.02452 0.00000 0.00000 0.01470 0.00000
30 3S -0.01368 0.00000 0.00000 0.02038 0.00000
31 4S 0.01410 0.00000 0.00000 0.02166 0.00000
32 5PX 0.00000 0.05449 0.00000 0.00000 -0.00590
33 5PY 0.00000 0.00000 0.05449 0.00000 0.00000
34 5PZ -0.15739 0.00000 0.00000 -0.03936 0.00000
35 6PX 0.00000 0.04144 0.00000 0.00000 -0.00449
36 6PY 0.00000 0.00000 0.04144 0.00000 0.00000
37 6PZ -0.10272 0.00000 0.00000 -0.02455 0.00000
38 7PX 0.00000 0.00753 0.00000 0.00000 -0.00082
39 7PY 0.00000 0.00000 0.00753 0.00000 0.00000
40 7PZ -0.01144 0.00000 0.00000 -0.00226 0.00000
41 8D 0 -0.00658 0.00000 0.00000 -0.00083 0.00000
42 8D+1 0.00000 0.00182 0.00000 0.00000 -0.00020
43 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.00818 0.00000 0.00000 -0.00027 0.00000
47 9D+1 0.00000 0.00422 0.00000 0.00000 -0.00046
48 9D-1 0.00000 0.00000 0.00422 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00012
17 9PZ 0.00000 0.00005
18 10D 0 0.00000 0.00048 0.00732
19 10D+1 0.00000 0.00000 0.00000 0.00508
20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00508
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 -0.00019 -0.00246 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00007 0.00000
25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00007
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 O 1S 0.00000 -0.00103 -0.00339 0.00000 0.00000
29 2S 0.00000 0.00236 0.00865 0.00000 0.00000
30 3S 0.00000 0.00261 0.00562 0.00000 0.00000
31 4S 0.00000 0.00053 -0.00028 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.03874 0.00000
33 5PY -0.00590 0.00000 0.00000 0.00000 -0.03874
34 5PZ 0.00000 0.00211 0.04414 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.02946 0.00000
36 6PY -0.00449 0.00000 0.00000 0.00000 -0.02946
37 6PZ 0.00000 0.00151 0.02887 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.00536 0.00000
39 7PY -0.00082 0.00000 0.00000 0.00000 -0.00536
40 7PZ 0.00000 0.00022 0.00319 0.00000 0.00000
41 8D 0 0.00000 0.00014 0.00197 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00129 0.00000
43 8D-1 -0.00020 0.00000 0.00000 0.00000 -0.00129
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00021 0.00260 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 -0.00300 0.00000
48 9D-1 -0.00046 0.00000 0.00000 0.00000 -0.00300
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00135
24 11D+1 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 O 1S 0.00000 0.00000 0.00436 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00696 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00639 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00266 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00055 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00055
34 5PZ 0.00000 0.00000 -0.01691 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00042 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00042
37 6PZ 0.00000 0.00000 -0.01127 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00008 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00008
40 7PZ 0.00000 0.00000 -0.00134 0.00000 0.00000
41 8D 0 0.00000 0.00000 -0.00088 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 -0.00128 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 1.04566
29 2S 0.00000 0.00000 -0.08951 0.21938
30 3S 0.00000 0.00000 -0.13637 0.26718 0.33041
31 4S 0.00000 0.00000 -0.03515 0.06417 0.07841
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.01287 -0.03688 -0.08217
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 -0.00373 -0.00924 -0.03493
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 -0.00387 0.00489 0.00357
41 8D 0 0.00000 0.00000 -0.00159 0.00331 0.00247
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 -0.00592 0.00827 0.00813
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.02517
32 5PX 0.00000 0.29525
33 5PY 0.00000 0.00000 0.29525
34 5PZ -0.01690 0.00000 0.00000 0.33805
35 6PX 0.00000 0.22450 0.00000 0.00000 0.17071
36 6PY 0.00000 0.00000 0.22450 0.00000 0.00000
37 6PZ -0.00674 0.00000 0.00000 0.21412 0.00000
38 7PX 0.00000 0.04083 0.00000 0.00000 0.03104
39 7PY 0.00000 0.00000 0.04083 0.00000 0.00000
40 7PZ 0.00117 0.00000 0.00000 0.02066 0.00000
41 8D 0 0.00091 0.00000 0.00000 0.01322 0.00000
42 8D+1 0.00000 0.00985 0.00000 0.00000 0.00749
43 8D-1 0.00000 0.00000 0.00985 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00246 0.00000 0.00000 0.01619 0.00000
47 9D+1 0.00000 0.02285 0.00000 0.00000 0.01737
48 9D-1 0.00000 0.00000 0.02285 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.17071
37 6PZ 0.00000 0.13659
38 7PX 0.00000 0.00000 0.00565
39 7PY 0.03104 0.00000 0.00000 0.00565
40 7PZ 0.00000 0.01354 0.00000 0.00000 0.00158
41 8D 0 0.00000 0.00868 0.00000 0.00000 0.00097
42 8D+1 0.00000 0.00000 0.00136 0.00000 0.00000
43 8D-1 0.00749 0.00000 0.00000 0.00136 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.01093 0.00000 0.00000 0.00130
47 9D+1 0.00000 0.00000 0.00316 0.00000 0.00000
48 9D-1 0.01737 0.00000 0.00000 0.00316 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00063
42 8D+1 0.00000 0.00033
43 8D-1 0.00000 0.00000 0.00033
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00086 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00076 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00076 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D 0 0.00128
47 9D+1 0.00000 0.00177
48 9D-1 0.00000 0.00000 0.00177
49 9D+2 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07603
2 2S -0.29442 1.14290
3 3S 0.02360 -0.09366 0.25692
4 4S 0.03486 -0.14341 0.20472 0.23520
5 5S -0.00036 0.00182 -0.00089 0.01129 0.00217
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 -0.00255 0.00915 -0.02582 -0.06015 -0.00644
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 0.01022 -0.04111 0.08383 0.15174 0.01497
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 0.00901 -0.03558 0.09710 0.10105 0.00408
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 -0.00004 0.00012 -0.00029 -0.00188 -0.00029
18 10D 0 -0.00006 0.00024 -0.00244 -0.02350 -0.00389
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 -0.00059 0.00224 -0.00961 0.00058 0.00148
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 O 1S -0.00084 0.00659 0.00537 0.03492 0.00490
29 2S 0.00094 -0.00825 -0.01349 -0.06313 -0.00854
30 3S -0.00026 -0.00572 -0.02942 -0.07324 -0.00781
31 4S -0.00150 0.00685 0.03141 0.01477 -0.00141
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.01170 -0.04939 0.08250 -0.05459 -0.02265
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32 5PX -0.05213 0.00000 0.00000 0.10774 0.00000
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44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.14433
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13 8PY 0.00000 0.00000 0.01008
14 8PZ 0.07112 0.00000 0.00000 0.05348
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16 9PY 0.00000 0.00000 -0.00109 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01048 0.00000 0.00000 -0.01023 0.00000
29 2S -0.02452 0.00000 0.00000 0.01470 0.00000
30 3S -0.01368 0.00000 0.00000 0.02038 0.00000
31 4S 0.01410 0.00000 0.00000 0.02166 0.00000
32 5PX 0.00000 0.05449 0.00000 0.00000 -0.00590
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34 5PZ -0.15739 0.00000 0.00000 -0.03936 0.00000
35 6PX 0.00000 0.04144 0.00000 0.00000 -0.00449
36 6PY 0.00000 0.00000 0.04144 0.00000 0.00000
37 6PZ -0.10272 0.00000 0.00000 -0.02455 0.00000
38 7PX 0.00000 0.00753 0.00000 0.00000 -0.00082
39 7PY 0.00000 0.00000 0.00753 0.00000 0.00000
40 7PZ -0.01144 0.00000 0.00000 -0.00226 0.00000
41 8D 0 -0.00658 0.00000 0.00000 -0.00083 0.00000
42 8D+1 0.00000 0.00182 0.00000 0.00000 -0.00020
43 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 9D-1 0.00000 0.00000 0.00422 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00012
17 9PZ 0.00000 0.00005
18 10D 0 0.00000 0.00048 0.00732
19 10D+1 0.00000 0.00000 0.00000 0.00508
20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00508
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23 11D 0 0.00000 -0.00019 -0.00246 0.00000 0.00000
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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 O 1S 0.00000 -0.00103 -0.00339 0.00000 0.00000
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30 3S 0.00000 0.00261 0.00562 0.00000 0.00000
31 4S 0.00000 0.00053 -0.00028 0.00000 0.00000
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36 6PY -0.00449 0.00000 0.00000 0.00000 -0.02946
37 6PZ 0.00000 0.00151 0.02887 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.00536 0.00000
39 7PY -0.00082 0.00000 0.00000 0.00000 -0.00536
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21 10D+2 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00436 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00696 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00639 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00266 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00055 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00055
34 5PZ 0.00000 0.00000 -0.01691 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00042 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00042
37 6PZ 0.00000 0.00000 -0.01127 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00008 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00008
40 7PZ 0.00000 0.00000 -0.00134 0.00000 0.00000
41 8D 0 0.00000 0.00000 -0.00088 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 -0.00128 0.00000 0.00000
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49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 1.04566
29 2S 0.00000 0.00000 -0.08951 0.21938
30 3S 0.00000 0.00000 -0.13637 0.26718 0.33041
31 4S 0.00000 0.00000 -0.03515 0.06417 0.07841
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.01287 -0.03688 -0.08217
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 -0.00373 -0.00924 -0.03493
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 -0.00387 0.00489 0.00357
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31 32 33 34 35
31 4S 0.02517
32 5PX 0.00000 0.29525
33 5PY 0.00000 0.00000 0.29525
34 5PZ -0.01690 0.00000 0.00000 0.33805
35 6PX 0.00000 0.22450 0.00000 0.00000 0.17071
36 6PY 0.00000 0.00000 0.22450 0.00000 0.00000
37 6PZ -0.00674 0.00000 0.00000 0.21412 0.00000
38 7PX 0.00000 0.04083 0.00000 0.00000 0.03104
39 7PY 0.00000 0.00000 0.04083 0.00000 0.00000
40 7PZ 0.00117 0.00000 0.00000 0.02066 0.00000
41 8D 0 0.00091 0.00000 0.00000 0.01322 0.00000
42 8D+1 0.00000 0.00985 0.00000 0.00000 0.00749
43 8D-1 0.00000 0.00000 0.00985 0.00000 0.00000
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45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00246 0.00000 0.00000 0.01619 0.00000
47 9D+1 0.00000 0.02285 0.00000 0.00000 0.01737
48 9D-1 0.00000 0.00000 0.02285 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.17071
37 6PZ 0.00000 0.13659
38 7PX 0.00000 0.00000 0.00565
39 7PY 0.03104 0.00000 0.00000 0.00565
40 7PZ 0.00000 0.01354 0.00000 0.00000 0.00158
41 8D 0 0.00000 0.00868 0.00000 0.00000 0.00097
42 8D+1 0.00000 0.00000 0.00136 0.00000 0.00000
43 8D-1 0.00749 0.00000 0.00000 0.00136 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.01093 0.00000 0.00000 0.00130
47 9D+1 0.00000 0.00000 0.00316 0.00000 0.00000
48 9D-1 0.01737 0.00000 0.00000 0.00316 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00063
42 8D+1 0.00000 0.00033
43 8D-1 0.00000 0.00000 0.00033
44 8D+2 0.00000 0.00000 0.00000 0.00000
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46 9D 0 0.00086 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
46 9D 0 0.00128
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48 9D-1 0.00000 0.00000 0.00177
49 9D+2 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15205
2 2S -0.15350 2.28579
3 3S -0.00137 -0.03469 0.51384
4 4S 0.00250 -0.07611 0.34940 0.47041
5 5S -0.00001 0.00047 -0.00097 0.01870 0.00434
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00028 0.00260 0.00028
29 2S 0.00000 -0.00008 -0.00447 -0.02714 -0.00285
30 3S 0.00000 -0.00076 -0.02041 -0.06402 -0.00564
31 4S -0.00005 0.00176 0.03164 0.02077 -0.00203
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00001 -0.00110 0.02294 -0.00853 -0.00103
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00041 -0.01353 0.04935 -0.02742 -0.00373
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00006 0.00204 0.00512 -0.00821 -0.00131
41 8D 0 0.00000 -0.00007 0.00072 -0.00012 -0.00001
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46 9D 0 0.00010 -0.00327 0.00368 -0.00085 -0.00005
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49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.99530
7 6PY 0.00000 1.99530
8 6PZ 0.00000 0.00000 2.05068
9 7PX 0.00097 0.00000 0.00000 0.07950
10 7PY 0.00000 0.00097 0.00000 0.00000 0.07950
11 7PZ 0.00000 0.00000 -0.03122 0.00000 0.00000
12 8PX -0.00237 0.00000 0.00000 0.02512 0.00000
13 8PY 0.00000 -0.00237 0.00000 0.00000 0.02512
14 8PZ 0.00000 0.00000 -0.00574 0.00000 0.00000
15 9PX 0.00007 0.00000 0.00000 -0.00088 0.00000
16 9PY 0.00000 0.00007 0.00000 0.00000 -0.00088
17 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00057 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00256 0.00000 0.00000
31 4S 0.00000 0.00000 0.00058 0.00000 0.00000
32 5PX -0.00025 0.00000 0.00000 0.01621 0.00000
33 5PY 0.00000 -0.00025 0.00000 0.00000 0.01621
34 5PZ 0.00000 0.00000 -0.00342 0.00000 0.00000
35 6PX -0.00307 0.00000 0.00000 0.05010 0.00000
36 6PY 0.00000 -0.00307 0.00000 0.00000 0.05010
37 6PZ 0.00000 0.00000 -0.01167 0.00000 0.00000
38 7PX -0.00042 0.00000 0.00000 0.01002 0.00000
39 7PY 0.00000 -0.00042 0.00000 0.00000 0.01002
40 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
41 8D 0 0.00000 0.00000 -0.00016 0.00000 0.00000
42 8D+1 -0.00002 0.00000 0.00000 0.00073 0.00000
43 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00073
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 -0.00116 0.00000 0.00000
47 9D+1 -0.00084 0.00000 0.00000 0.00711 0.00000
48 9D-1 0.00000 -0.00084 0.00000 0.00000 0.00711
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.28866
12 8PX 0.00000 0.02017
13 8PY 0.00000 0.00000 0.02017
14 8PZ 0.09033 0.00000 0.00000 0.10697
15 9PX 0.00000 -0.00138 0.00000 0.00000 0.00024
16 9PY 0.00000 0.00000 -0.00138 0.00000 0.00000
17 9PZ -0.00077 0.00000 0.00000 -0.00059 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S -0.00107 0.00000 0.00000 0.00128 0.00000
29 2S 0.01408 0.00000 0.00000 -0.00981 0.00000
30 3S 0.01245 0.00000 0.00000 -0.02342 0.00000
31 4S -0.00802 0.00000 0.00000 -0.02469 0.00000
32 5PX 0.00000 0.00958 0.00000 0.00000 -0.00039
33 5PY 0.00000 0.00000 0.00958 0.00000 0.00000
34 5PZ 0.06809 0.00000 0.00000 0.00228 0.00000
35 6PX 0.00000 0.03263 0.00000 0.00000 -0.00169
36 6PY 0.00000 0.00000 0.03263 0.00000 0.00000
37 6PZ 0.08506 0.00000 0.00000 0.00168 0.00000
38 7PX 0.00000 0.01079 0.00000 0.00000 -0.00103
39 7PY 0.00000 0.00000 0.01079 0.00000 0.00000
40 7PZ -0.00067 0.00000 0.00000 -0.00120 0.00000
41 8D 0 0.00151 0.00000 0.00000 -0.00003 0.00000
42 8D+1 0.00000 0.00015 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00015 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00242 0.00000 0.00000 -0.00006 0.00000
47 9D+1 0.00000 0.00196 0.00000 0.00000 -0.00003
48 9D-1 0.00000 0.00000 0.00196 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00024
17 9PZ 0.00000 0.00009
18 10D 0 0.00000 0.00000 0.01465
19 10D+1 0.00000 0.00000 0.00000 0.01017
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01017
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 -0.00269 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00008 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00008
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 O 1S 0.00000 0.00005 -0.00065 0.00000 0.00000
29 2S 0.00000 -0.00060 0.00723 0.00000 0.00000
30 3S 0.00000 -0.00140 0.00492 0.00000 0.00000
31 4S 0.00000 -0.00049 -0.00007 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.01527 0.00000
33 5PY -0.00039 0.00000 0.00000 0.00000 0.01527
34 5PZ 0.00000 0.00008 0.01635 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.02871 0.00000
36 6PY -0.00169 0.00000 0.00000 0.00000 0.02871
37 6PZ 0.00000 0.00035 0.00404 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00234 0.00000
39 7PY -0.00103 0.00000 0.00000 0.00000 0.00234
40 7PZ 0.00000 0.00019 -0.00089 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00015 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00047 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00047
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00001 -0.00039 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00252 0.00000
48 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00252
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00270
24 11D+1 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 O 1S 0.00000 0.00000 0.00049 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00394 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00537 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00142 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00014
34 5PZ 0.00000 0.00000 0.00190 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.00041 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00041
37 6PZ 0.00000 0.00000 0.00614 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.00008 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008
40 7PZ 0.00000 0.00000 0.00117 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00003 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 2.09132
29 2S 0.00000 0.00000 -0.04031 0.43876
30 3S 0.00000 0.00000 -0.05013 0.42333 0.66083
31 4S 0.00000 0.00000 -0.00492 0.04979 0.11443
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.05035
32 5PX 0.00000 0.59050
33 5PY 0.00000 0.00000 0.59050
34 5PZ 0.00000 0.00000 0.00000 0.67611
35 6PX 0.00000 0.22507 0.00000 0.00000 0.34141
36 6PY 0.00000 0.00000 0.22507 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.21466 0.00000
38 7PX 0.00000 0.01067 0.00000 0.00000 0.03544
39 7PY 0.00000 0.00000 0.01067 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.00540 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.34141
37 6PZ 0.00000 0.27319
38 7PX 0.00000 0.00000 0.01130
39 7PY 0.03544 0.00000 0.00000 0.01130
40 7PZ 0.00000 0.01545 0.00000 0.00000 0.00316
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00126
42 8D+1 0.00000 0.00066
43 8D-1 0.00000 0.00000 0.00066
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00089 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00078 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00078 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D 0 0.00256
47 9D+1 0.00000 0.00354
48 9D-1 0.00000 0.00000 0.00354
49 9D+2 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00008 1.00004 1.00004 0.00000
2 2S 2.00695 1.00348 1.00348 0.00000
3 3S 0.91508 0.45754 0.45754 0.00000
4 4S 0.65196 0.32598 0.32598 0.00000
5 5S 0.00616 0.00308 0.00308 0.00000
6 6PX 1.98937 0.99468 0.99468 0.00000
7 6PY 1.98937 0.99468 0.99468 0.00000
8 6PZ 1.99478 0.99739 0.99739 0.00000
9 7PX 0.18888 0.09444 0.09444 0.00000
10 7PY 0.18888 0.09444 0.09444 0.00000
11 7PZ 0.52085 0.26042 0.26042 0.00000
12 8PX 0.09665 0.04833 0.04833 0.00000
13 8PY 0.09665 0.04833 0.04833 0.00000
14 8PZ 0.13700 0.06850 0.06850 0.00000
15 9PX -0.00510 -0.00255 -0.00255 0.00000
16 9PY -0.00510 -0.00255 -0.00255 0.00000
17 9PZ -0.00301 -0.00150 -0.00150 0.00000
18 10D 0 0.04266 0.02133 0.02133 0.00000
19 10D+1 0.05939 0.02969 0.02969 0.00000
20 10D-1 0.05939 0.02969 0.02969 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00097 -0.00048 -0.00048 0.00000
24 11D+1 -0.00072 -0.00036 -0.00036 0.00000
25 11D-1 -0.00072 -0.00036 -0.00036 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 1.99920 0.99960 0.99960 0.00000
29 2S 0.84342 0.42171 0.42171 0.00000
30 3S 1.04224 0.52112 0.52112 0.00000
31 4S 0.22762 0.11381 0.11381 0.00000
32 5PX 0.86652 0.43326 0.43326 0.00000
33 5PY 0.86652 0.43326 0.43326 0.00000
34 5PZ 0.99373 0.49686 0.49686 0.00000
35 6PX 0.70818 0.35409 0.35409 0.00000
36 6PY 0.70818 0.35409 0.35409 0.00000
37 6PZ 0.59401 0.29700 0.29700 0.00000
38 7PX 0.07902 0.03951 0.03951 0.00000
39 7PY 0.07902 0.03951 0.03951 0.00000
40 7PZ 0.02017 0.01008 0.01008 0.00000
41 8D 0 0.00415 0.00208 0.00208 0.00000
42 8D+1 0.00276 0.00138 0.00138 0.00000
43 8D-1 0.00276 0.00138 0.00138 0.00000
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00392 0.00196 0.00196 0.00000
47 9D+1 0.01504 0.00752 0.00752 0.00000
48 9D-1 0.01504 0.00752 0.00752 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Si 12.494356 0.434134
2 O 0.434134 8.637376
Atomic-Atomic Spin Densities.
1 2
1 Si 0.000000 0.000000
2 O 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 1.071510 0.000000
2 O -1.071510 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 1.071510 0.000000
2 O -1.071510 0.000000
Electronic spatial extent (au): <R**2>= 81.6303
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 3.6543 Tot= 3.6543
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.2338 YY= -16.2338 ZZ= -21.3645
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.7102 YY= 1.7102 ZZ= -3.4205
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1376 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0642 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0642 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -20.6950 YYYY= -20.6950 ZZZZ= -91.4987 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.8983 XXZZ= -17.8551 YYZZ= -17.8551
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.917691498509D+01 E-N=-9.462172141538D+02 KE= 3.636593595308D+02
Symmetry A1 KE= 3.073227506041D+02
Symmetry A2 KE=-2.658741641474D-51
Symmetry B1 KE= 2.816830446334D+01
Symmetry B2 KE= 2.816830446334D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -68.837658 92.242575
2 O -20.545881 29.205178
3 O -6.184619 13.248813
4 O -4.286103 12.195068
5 O -4.285660 12.190263
6 O -4.285660 12.190263
7 O -1.271276 2.894777
8 O -0.614500 2.265711
9 O -0.475693 1.893889
10 O -0.475693 1.893889
11 O -0.437513 1.609253
12 V 0.020618 0.492629
13 V 0.020618 0.492629
14 V 0.053032 0.152502
15 V 0.069432 0.163318
16 V 0.095562 0.541645
17 V 0.095562 0.541645
18 V 0.173333 0.442302
19 V 0.212238 0.295755
20 V 0.212238 0.295755
21 V 0.240615 0.500441
22 V 0.263417 0.426711
23 V 0.263417 0.426711
24 V 0.314401 0.584295
25 V 0.314401 0.584295
26 V 0.383723 0.727236
27 V 0.396740 0.972657
28 V 0.552136 1.862773
29 V 0.552136 1.862773
30 V 0.573407 1.688371
31 V 0.674968 1.101867
32 V 0.674968 1.101867
33 V 0.771471 1.426878
34 V 0.771471 1.426878
35 V 0.808303 1.533973
36 V 1.060794 1.225357
37 V 1.060794 1.225357
38 V 1.110277 2.959442
39 V 1.281750 1.950273
40 V 1.281750 1.950273
41 V 1.419829 2.778815
42 V 1.562662 3.695187
43 V 1.562662 3.695187
44 V 1.696133 3.918449
45 V 2.939075 5.314732
46 V 3.630342 4.802279
47 V 3.630342 4.802279
48 V 3.697242 4.909755
49 V 3.697242 4.909755
50 V 3.711273 5.021341
Total kinetic energy from orbitals= 3.636593595308D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1Si1\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282
579\\Version=ES64L-G09RevD.01\State=1-SG\HF=-363.8022673\MP2=-364.0911
486\MP3=-364.0840693\PUHF=-363.8022673\PMP2-0=-364.0911486\MP4SDQ=-364
.0997786\CCSD=-364.0952542\CCSD(T)=-364.1086174\RMSD=2.541e-09\PG=C*V
[C*(O1Si1)]\\@
"IF I COULD JUST GET IT ON PAPER"
LIFE AND INK, THEY RUN OUT AT THE SAME TIME,
OR SO SAID MY OLD FRIEND THE SQUID.
-- JIMMY BUFFETT, 1981
Job cpu time: 0 days 0 hours 28 minutes 6.9 seconds.
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:48:46 2019.
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