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srDFT_G2/G09/Small_core/Molecules/avdz/SiH2_1A1.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=SiH2_1A1.inp
Output=SiH2_1A1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7830.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7831.
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
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 17:17:00 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.52562
A 45.67373
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 28 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 1.091384 0.000000 1.066015
3 1 0 -1.091384 0.000000 1.066015
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 Si 0.000000
2 H 1.525617 0.000000
3 H 1.525617 2.182768 0.000000
Stoichiometry H2Si
Framework group C2V[C2(Si),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.133252
2 1 0 0.000000 1.091384 -0.932763
3 1 0 0.000000 -1.091384 -0.932763
---------------------------------------------------------------------
Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728
Leave Link 202 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 67 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826
0.3320000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.251809438826
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.251809438826
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826
0.2500000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826
0.2750000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826
0.8230000000D-01 0.1000000000D+01
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.062416893914 -1.762666071784
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.062416893914 -1.762666071784
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.062416893914 -1.762666071784
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.062416893914 -1.762666071784
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.062416893914 -1.762666071784
0.1410000000D+00 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.062416893914 -1.762666071784
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.062416893914 -1.762666071784
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.062416893914 -1.762666071784
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.062416893914 -1.762666071784
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.062416893914 -1.762666071784
0.1410000000D+00 0.1000000000D+01
There are 22 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
There are 13 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 8 symmetry adapted basis functions of B1 symmetry.
There are 13 symmetry adapted basis functions of B2 symmetry.
45 basis functions, 103 primitive gaussians, 47 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 9.9545476203 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 45 RedAO= T EigKep= 2.07D-03 NBF= 20 4 8 13
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
Leave Link 302 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -289.739741865101
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
Virtual (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2)
(B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2)
(B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1)
(B2) (B2) (A2) (B1) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418816.
IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635
LenX= 33239635 LenY= 33236985
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -290.003243646827
DIIS: error= 2.41D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -290.003243646827 IErMin= 1 ErrMin= 2.41D-02
ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 2.64D-02
IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.357 Goal= None Shift= 0.000
GapD= 0.357 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.50D-03 MaxDP=5.30D-02 OVMax= 4.10D-02
Cycle 2 Pass 1 IDiag 1:
E= -290.010717437132 Delta-E= -0.007473790305 Rises=F Damp=T
DIIS: error= 1.21D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.010717437132 IErMin= 2 ErrMin= 1.21D-02
ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-03 BMatP= 2.64D-02
IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
Coeff-Com: -0.106D+01 0.206D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.933D+00 0.193D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=3.63D-03 MaxDP=4.22D-02 DE=-7.47D-03 OVMax= 7.01D-03
Cycle 3 Pass 1 IDiag 1:
E= -290.019094529818 Delta-E= -0.008377092686 Rises=F Damp=F
DIIS: error= 6.40D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.019094529818 IErMin= 3 ErrMin= 6.40D-04
ErrMax= 6.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 7.11D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03
Coeff-Com: 0.266D+00-0.539D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.264D+00-0.535D+00 0.127D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=4.83D-04 MaxDP=1.06D-02 DE=-8.38D-03 OVMax= 3.60D-03
Cycle 4 Pass 1 IDiag 1:
E= -290.019132368162 Delta-E= -0.000037838343 Rises=F Damp=F
DIIS: error= 1.55D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.019132368162 IErMin= 4 ErrMin= 1.55D-04
ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 1.27D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
Coeff-Com: -0.244D-01 0.525D-01-0.260D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.244D-01 0.524D-01-0.259D+00 0.123D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=7.52D-05 MaxDP=1.61D-03 DE=-3.78D-05 OVMax= 9.12D-04
Cycle 5 Pass 1 IDiag 1:
E= -290.019134061623 Delta-E= -0.000001693461 Rises=F Damp=F
DIIS: error= 3.15D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.019134061623 IErMin= 5 ErrMin= 3.15D-05
ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.69D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01
Coeff: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=1.01D-05 MaxDP=9.02D-05 DE=-1.69D-06 OVMax= 2.40D-04
Cycle 6 Pass 1 IDiag 1:
E= -290.019134146065 Delta-E= -0.000000084442 Rises=F Damp=F
DIIS: error= 3.81D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.019134146065 IErMin= 6 ErrMin= 3.81D-06
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.66D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01
Coeff: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=3.10D-06 MaxDP=3.43D-05 DE=-8.44D-08 OVMax= 3.76D-05
Cycle 7 Pass 1 IDiag 1:
E= -290.019134148101 Delta-E= -0.000000002035 Rises=F Damp=F
DIIS: error= 2.77D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.019134148101 IErMin= 7 ErrMin= 2.77D-07
ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.50D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00
Coeff-Com: 0.117D+01
Coeff: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00
Coeff: 0.117D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=2.77D-07 MaxDP=3.42D-06 DE=-2.04D-09 OVMax= 2.66D-06
Cycle 8 Pass 1 IDiag 1:
E= -290.019134148112 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 2.18D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.019134148112 IErMin= 8 ErrMin= 2.18D-08
ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-14 BMatP= 3.37D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01
Coeff-Com: -0.235D+00 0.121D+01
Coeff: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01
Coeff: -0.235D+00 0.121D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=3.09D-08 MaxDP=5.66D-07 DE=-1.15D-11 OVMax= 2.25D-07
Cycle 9 Pass 1 IDiag 1:
E= -290.019134148113 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.84D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.019134148113 IErMin= 9 ErrMin= 3.84D-09
ErrMax= 3.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-16 BMatP= 2.65D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02
Coeff-Com: 0.287D-01-0.233D+00 0.121D+01
Coeff: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02
Coeff: 0.287D-01-0.233D+00 0.121D+01
Gap= 0.335 Goal= None Shift= 0.000
RMSDP=2.82D-09 MaxDP=2.71D-08 DE=-3.41D-13 OVMax= 3.35D-08
SCF Done: E(ROHF) = -290.019134148 A.U. after 9 cycles
NFock= 9 Conv=0.28D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.899409017575D+02 PE=-7.114953505645D+02 EE= 1.215807670386D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 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 4.32D-06
Largest core mixing into a valence orbital is 3.42D-06
Largest valence mixing into a core orbital is 4.32D-06
Largest core mixing into a valence orbital is 3.42D-06
Range of M.O.s used for correlation: 2 45
NBasis= 45 NAE= 8 NBE= 8 NFC= 1 NFV= 0
NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37
**** Warning!!: The largest alpha MO coefficient is 0.10447118D+02
**** Warning!!: The largest beta MO coefficient is 0.10447118D+02
Singles contribution to E2= -0.4009490109D-16
Leave Link 801 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33334509
LASXX= 68533 LTotXX= 68533 LenRXX= 145168
LTotAB= 76635 MaxLAS= 258720 LenRXY= 0
NonZer= 213701 LenScr= 720896 LnRSAI= 258720
LnScr1= 720896 LExtra= 0 Total= 1845680
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 33334509
LASXX= 68533 LTotXX= 68533 LenRXX= 122289
LTotAB= 53756 MaxLAS= 258720 LenRXY= 0
NonZer= 190822 LenScr= 720896 LnRSAI= 258720
LnScr1= 720896 LExtra= 0 Total= 1822801
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.3089584045D-02 E2= -0.6173546647D-02
alpha-beta T2 = 0.4545661821D-01 E2= -0.8807628996D-01
beta-beta T2 = 0.3089584045D-02 E2= -0.6173546647D-02
ANorm= 0.1025492948D+01
E2 = -0.1004233833D+00 EUMP2 = -0.29011955753137D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29001913415D+03 E(PMP2)= -0.29011955753D+03
Leave Link 804 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.24078350D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.4767968D-02 conv= 1.00D-05.
RLE energy= -0.0982069004
E3= -0.21811842D-01 EROMP3= -0.29014136937D+03
E4(SDQ)= -0.50507453D-02 ROMP4(SDQ)= -0.29014642012D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.98156875E-01 E(Corr)= -290.11729102
NORM(A)= 0.10240986D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2058526D-01 conv= 1.00D-05.
RLE energy= -0.1014790040
DE(Corr)= -0.11950387 E(CORR)= -290.13863802 Delta=-2.13D-02
NORM(A)= 0.10260194D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.9756555D-01 conv= 1.00D-05.
RLE energy= -0.1147910700
DE(Corr)= -0.12042845 E(CORR)= -290.13956260 Delta=-9.25D-04
NORM(A)= 0.10357667D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0519303D-01 conv= 1.00D-05.
RLE energy= -0.1235318051
DE(Corr)= -0.12446977 E(CORR)= -290.14360391 Delta=-4.04D-03
NORM(A)= 0.10445315D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.0230323D-02 conv= 1.00D-05.
RLE energy= -0.1289256917
DE(Corr)= -0.12734959 E(CORR)= -290.14648374 Delta=-2.88D-03
NORM(A)= 0.10505706D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.7521192D-03 conv= 1.00D-05.
RLE energy= -0.1290161364
DE(Corr)= -0.12900536 E(CORR)= -290.14813951 Delta=-1.66D-03
NORM(A)= 0.10507204D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0843821D-03 conv= 1.00D-05.
RLE energy= -0.1290385508
DE(Corr)= -0.12903374 E(CORR)= -290.14816789 Delta=-2.84D-05
NORM(A)= 0.10507774D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1983831D-04 conv= 1.00D-05.
RLE energy= -0.1290499881
DE(Corr)= -0.12904204 E(CORR)= -290.14817619 Delta=-8.30D-06
NORM(A)= 0.10508015D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2437107D-04 conv= 1.00D-05.
RLE energy= -0.1290455008
DE(Corr)= -0.12904671 E(CORR)= -290.14818086 Delta=-4.67D-06
NORM(A)= 0.10507974D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1286059D-05 conv= 1.00D-05.
RLE energy= -0.1290454066
DE(Corr)= -0.12904546 E(CORR)= -290.14817961 Delta= 1.24D-06
NORM(A)= 0.10507974D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5031969D-05 conv= 1.00D-05.
RLE energy= -0.1290452624
DE(Corr)= -0.12904533 E(CORR)= -290.14817948 Delta= 1.35D-07
NORM(A)= 0.10507975D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.7437999D-06 conv= 1.00D-05.
RLE energy= -0.1290453501
DE(Corr)= -0.12904531 E(CORR)= -290.14817946 Delta= 1.84D-08
NORM(A)= 0.10507977D+01
CI/CC converged in 12 iterations to DelEn= 1.84D-08 Conv= 1.00D-07 ErrA1= 5.74D-06 Conv= 1.00D-05
Largest amplitude= 8.30D-02
Time for triples= 19.63 seconds.
T4(CCSD)= -0.30399717D-02
T5(CCSD)= 0.54434965D-04
CCSD(T)= -0.29015116500D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 24.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1)
(A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2)
(B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1)
(B2) (B2) (A2) (B1) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331
Alpha occ. eigenvalues -- -0.67556 -0.45494 -0.33893
Alpha virt. eigenvalues -- -0.00357 0.04327 0.06214 0.07245 0.09055
Alpha virt. eigenvalues -- 0.09305 0.14612 0.18095 0.20434 0.21451
Alpha virt. eigenvalues -- 0.21521 0.21707 0.35415 0.35879 0.37014
Alpha virt. eigenvalues -- 0.38984 0.45209 0.46291 0.46907 0.50235
Alpha virt. eigenvalues -- 0.55558 0.62964 0.64880 0.70474 0.70862
Alpha virt. eigenvalues -- 0.71372 0.74870 0.91660 0.97935 1.12555
Alpha virt. eigenvalues -- 1.29404 1.82814 1.90221 1.95093 2.01934
Alpha virt. eigenvalues -- 2.19956 2.23718
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B1)--O (B2)--O (A1)--O
Eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331
1 1 Si 1S 1.00085 -0.26469 0.00000 0.00000 -0.00185
2 2S -0.00311 1.03340 0.00000 0.00000 0.00719
3 3S 0.00077 0.03504 0.00000 0.00000 -0.00154
4 4S -0.00094 -0.02305 0.00000 0.00000 -0.01068
5 5S 0.00070 0.01971 0.00000 0.00000 -0.00017
6 6PX 0.00000 0.00000 0.99380 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.99440 0.00000
8 6PZ -0.00006 -0.00626 0.00000 0.00000 0.99474
9 7PX 0.00000 0.00000 0.02179 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.02009 0.00000
11 7PZ -0.00002 -0.00187 0.00000 0.00000 0.01854
12 8PX 0.00000 0.00000 -0.00497 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00212 0.00000
14 8PZ 0.00014 0.00205 0.00000 0.00000 0.00264
15 9PX 0.00000 0.00000 0.00149 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00115 0.00000
17 9PZ -0.00015 -0.00401 0.00000 0.00000 0.00025
18 10D 0 0.00000 -0.00003 0.00000 0.00000 -0.00072
19 10D+1 0.00000 0.00000 -0.00042 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.00150 0.00000
21 10D+2 -0.00001 -0.00020 0.00000 0.00000 0.00043
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00003 -0.00047 0.00000 0.00000 -0.00037
24 11D+1 0.00000 0.00000 0.00037 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.00132 0.00000
26 11D+2 0.00002 -0.00001 0.00000 0.00000 0.00076
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00005 -0.00039 0.00000 0.00081 -0.00093
29 2S 0.00017 0.00180 0.00000 -0.00659 0.00648
30 3S -0.00025 -0.00716 0.00000 -0.00172 0.00029
31 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000
32 4PY 0.00004 0.00034 0.00000 -0.00032 0.00037
33 4PZ -0.00003 -0.00023 0.00000 0.00031 -0.00047
34 5PX 0.00000 0.00000 0.00016 0.00000 0.00000
35 5PY -0.00003 0.00030 0.00000 0.00238 -0.00218
36 5PZ 0.00000 -0.00092 0.00000 -0.00231 0.00187
37 3 H 1S -0.00005 -0.00039 0.00000 -0.00081 -0.00093
38 2S 0.00017 0.00180 0.00000 0.00659 0.00648
39 3S -0.00025 -0.00716 0.00000 0.00172 0.00029
40 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000
41 4PY -0.00004 -0.00034 0.00000 -0.00032 -0.00037
42 4PZ -0.00003 -0.00023 0.00000 -0.00031 -0.00047
43 5PX 0.00000 0.00000 0.00016 0.00000 0.00000
44 5PY 0.00003 -0.00030 0.00000 0.00238 0.00218
45 5PZ 0.00000 -0.00092 0.00000 0.00231 0.00187
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--V (A1)--V
Eigenvalues -- -0.67556 -0.45494 -0.33893 -0.00357 0.04327
1 1 Si 1S 0.05474 0.00000 0.03340 0.00000 0.01455
2 2S -0.22110 0.00000 -0.13554 0.00000 -0.04537
3 3S 0.41482 0.00000 0.27719 0.00000 0.15402
4 4S 0.30532 0.00000 0.43528 0.00000 0.34790
5 5S -0.03743 0.00000 0.03785 0.00000 4.05135
6 6PX 0.00000 0.00000 0.00000 -0.14951 0.00000
7 6PY 0.00000 -0.15317 0.00000 0.00000 0.00000
8 6PZ 0.05504 0.00000 -0.16959 0.00000 0.01180
9 7PX 0.00000 0.00000 0.00000 0.32013 0.00000
10 7PY 0.00000 0.33264 0.00000 0.00000 0.00000
11 7PZ -0.10195 0.00000 0.38755 0.00000 -0.04085
12 8PX 0.00000 0.00000 0.00000 0.45154 0.00000
13 8PY 0.00000 0.20582 0.00000 0.00000 0.00000
14 8PZ -0.02898 0.00000 0.33063 0.00000 -0.36454
15 9PX 0.00000 0.00000 0.00000 0.46091 0.00000
16 9PY 0.00000 -0.01304 0.00000 0.00000 0.00000
17 9PZ 0.01103 0.00000 0.02236 0.00000 -1.55901
18 10D 0 0.01355 0.00000 -0.02823 0.00000 -0.00513
19 10D+1 0.00000 0.00000 0.00000 -0.00724 0.00000
20 10D-1 0.00000 -0.10744 0.00000 0.00000 0.00000
21 10D+2 -0.02353 0.00000 0.03716 0.00000 0.01068
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00782 0.00000 -0.01484 0.00000 0.11320
24 11D+1 0.00000 0.00000 0.00000 -0.02070 0.00000
25 11D-1 0.00000 -0.02561 0.00000 0.00000 0.00000
26 11D+2 -0.00140 0.00000 0.01000 0.00000 -0.12380
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.22629 0.30895 -0.17103 0.00000 0.00368
29 2S 0.08190 0.17847 -0.14775 0.00000 -0.29460
30 3S 0.01645 0.02138 -0.00842 0.00000 -2.60475
31 4PX 0.00000 0.00000 0.00000 0.01041 0.00000
32 4PY -0.01401 -0.00790 0.00617 0.00000 -0.00780
33 4PZ 0.01359 0.01303 0.00072 0.00000 0.00571
34 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000
35 5PY 0.00135 -0.00192 0.00224 0.00000 0.08863
36 5PZ 0.00384 -0.00141 -0.01070 0.00000 -0.04910
37 3 H 1S 0.22629 -0.30895 -0.17103 0.00000 0.00368
38 2S 0.08190 -0.17847 -0.14775 0.00000 -0.29460
39 3S 0.01645 -0.02138 -0.00842 0.00000 -2.60475
40 4PX 0.00000 0.00000 0.00000 0.01041 0.00000
41 4PY 0.01401 -0.00790 -0.00617 0.00000 0.00780
42 4PZ 0.01359 -0.01303 0.00072 0.00000 0.00571
43 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000
44 5PY -0.00135 -0.00192 -0.00224 0.00000 -0.08863
45 5PZ 0.00384 0.00141 -0.01070 0.00000 -0.04910
11 12 13 14 15
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 0.06214 0.07245 0.09055 0.09305 0.14612
1 1 Si 1S 0.00000 -0.00327 0.00000 0.00000 -0.01288
2 2S 0.00000 -0.01676 0.00000 0.00000 0.14178
3 3S 0.00000 -0.09088 0.00000 0.00000 0.07994
4 4S 0.00000 1.30806 0.00000 0.00000 -1.90217
5 5S 0.00000 -1.02827 0.00000 0.00000 8.45265
6 6PX 0.00000 0.00000 0.00000 0.11755 0.00000
7 6PY -0.00212 0.00000 0.05612 0.00000 0.00000
8 6PZ 0.00000 0.04208 0.00000 0.00000 0.02072
9 7PX 0.00000 0.00000 0.00000 -0.20793 0.00000
10 7PY 0.00508 0.00000 -0.15709 0.00000 0.00000
11 7PZ 0.00000 -0.11720 0.00000 0.00000 -0.02150
12 8PX 0.00000 0.00000 0.00000 -0.85724 0.00000
13 8PY -0.26093 0.00000 -1.09193 0.00000 0.00000
14 8PZ 0.00000 -0.97263 0.00000 0.00000 -0.55418
15 9PX 0.00000 0.00000 0.00000 1.16752 0.00000
16 9PY 2.12207 0.00000 -2.04695 0.00000 0.00000
17 9PZ 0.00000 1.50332 0.00000 0.00000 -1.90523
18 10D 0 0.00000 0.03358 0.00000 0.00000 0.00525
19 10D+1 0.00000 0.00000 0.00000 0.01063 0.00000
20 10D-1 0.08636 0.00000 0.02865 0.00000 0.00000
21 10D+2 0.00000 -0.05131 0.00000 0.00000 0.01654
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.07034 0.00000 0.00000 0.00938
24 11D+1 0.00000 0.00000 0.00000 0.00377 0.00000
25 11D-1 -0.02187 0.00000 0.34724 0.00000 0.00000
26 11D+2 0.00000 -0.10961 0.00000 0.00000 0.11127
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.06667 0.04747 -0.00661 0.00000 0.00139
29 2S 0.00862 -0.50737 0.63650 0.00000 -0.30569
30 3S -1.70941 0.34859 4.47116 0.00000 -3.52869
31 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000
32 4PY 0.00327 -0.00461 0.00642 0.00000 0.00275
33 4PZ 0.00184 0.00749 -0.00861 0.00000 -0.00584
34 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000
35 5PY -0.06432 0.19497 -0.18351 0.00000 0.03142
36 5PZ 0.06155 -0.17039 0.20374 0.00000 0.03030
37 3 H 1S 0.06667 0.04747 0.00661 0.00000 0.00139
38 2S -0.00862 -0.50737 -0.63650 0.00000 -0.30569
39 3S 1.70941 0.34859 -4.47116 0.00000 -3.52869
40 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000
41 4PY 0.00327 0.00461 0.00642 0.00000 -0.00275
42 4PZ -0.00184 0.00749 0.00861 0.00000 -0.00584
43 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000
44 5PY -0.06432 -0.19497 -0.18351 0.00000 -0.03142
45 5PZ -0.06155 -0.17039 -0.20374 0.00000 0.03030
16 17 18 19 20
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.18095 0.20434 0.21451 0.21521 0.21707
1 1 Si 1S 0.00000 -0.02009 -0.00677 0.00000 0.00000
2 2S 0.00000 0.10525 0.00283 0.00000 0.00000
3 3S 0.00000 -0.12586 -0.10841 0.00000 0.00000
4 4S 0.00000 -0.39792 0.95597 0.00000 0.00000
5 5S 0.00000 4.07661 1.69143 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00992
7 6PY -0.10509 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.06237 -0.02638 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03251
10 7PY 0.20543 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.11444 0.04545 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10258
13 8PY 0.43453 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.01843 -0.87296 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00420
16 9PY -2.03957 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -1.18285 -0.39767 0.00000 0.00000
18 10D 0 0.00000 0.01302 0.07728 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.04227
20 10D-1 0.10244 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.07224 -0.01156 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.03833 0.00000
23 11D 0 0.00000 0.09665 1.21798 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.04763
25 11D-1 0.70980 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.82530 0.07926 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 1.01633 0.00000
28 2 H 1S -0.16400 0.11183 0.03165 0.00000 0.00000
29 2S -0.03819 -0.16283 -0.82317 0.00000 0.00000
30 3S 2.95716 -1.91912 -0.74920 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 0.01269 -0.01283
32 4PY 0.01029 0.00370 -0.01035 0.00000 0.00000
33 4PZ -0.00354 0.00887 -0.01466 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 -0.04788 0.08903
35 5PY -0.06634 0.16062 0.29102 0.00000 0.00000
36 5PZ 0.14083 -0.13921 -0.03378 0.00000 0.00000
37 3 H 1S 0.16400 0.11183 0.03165 0.00000 0.00000
38 2S 0.03819 -0.16283 -0.82317 0.00000 0.00000
39 3S -2.95716 -1.91912 -0.74920 0.00000 0.00000
40 4PX 0.00000 0.00000 0.00000 -0.01269 -0.01283
41 4PY 0.01029 -0.00370 0.01035 0.00000 0.00000
42 4PZ 0.00354 0.00887 -0.01466 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.04788 0.08903
44 5PY -0.06634 -0.16062 -0.29102 0.00000 0.00000
45 5PZ -0.14083 -0.13921 -0.03378 0.00000 0.00000
21 22 23 24 25
(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 0.35415 0.35879 0.37014 0.38984 0.45209
1 1 Si 1S 0.01716 0.00000 -0.00560 0.00000 0.00000
2 2S -0.13076 0.00000 -0.18732 0.00000 0.00000
3 3S 0.03748 0.00000 -0.47471 0.00000 0.00000
4 4S 2.03686 0.00000 9.02109 0.00000 0.00000
5 5S 4.54762 0.00000 0.46480 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00819 0.00000 0.13695 0.00000
8 6PZ 0.07694 0.00000 -0.09865 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.00780 0.00000 -0.32239 0.00000
11 7PZ -0.18419 0.00000 0.18980 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 5.37368 0.00000 1.73872 0.00000
14 8PZ -2.55657 0.00000 -5.62374 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.89460 0.00000 -0.10474 0.00000
17 9PZ -0.98388 0.00000 0.57975 0.00000 0.00000
18 10D 0 0.01263 0.00000 0.02649 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.09674 0.00000 -0.11249 0.00000
21 10D+2 0.02451 0.00000 -0.05307 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.09644
23 11D 0 0.56249 0.00000 0.74844 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -3.24333 0.00000 0.26886 0.00000
26 11D+2 -1.39248 0.00000 -0.89635 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.16017
28 2 H 1S -0.06558 -0.06645 -0.09454 -0.03569 0.00000
29 2S -2.97063 -5.28809 -5.07811 -0.88100 0.00000
30 3S -1.51096 -2.11985 -0.36936 -0.99752 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 -0.02762
32 4PY 0.00650 0.01163 -0.00161 -0.00518 0.00000
33 4PZ -0.00755 -0.00786 0.00287 -0.00062 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 1.28288
35 5PY -0.06306 0.64953 1.45615 0.83615 0.00000
36 5PZ -0.03803 -0.74552 -1.06873 -0.95427 0.00000
37 3 H 1S -0.06558 0.06645 -0.09454 0.03569 0.00000
38 2S -2.97063 5.28809 -5.07811 0.88100 0.00000
39 3S -1.51096 2.11985 -0.36936 0.99752 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 0.02762
41 4PY -0.00650 0.01163 0.00161 -0.00518 0.00000
42 4PZ -0.00755 0.00786 0.00287 0.00062 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 -1.28288
44 5PY 0.06306 0.64953 -1.45615 0.83615 0.00000
45 5PZ -0.03803 0.74552 -1.06873 0.95427 0.00000
26 27 28 29 30
(A1)--V (B1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 0.46291 0.46907 0.50235 0.55558 0.62964
1 1 Si 1S -0.00870 0.00000 0.00000 0.00000 -0.03763
2 2S 0.06266 0.00000 0.00000 0.00000 -0.14759
3 3S -0.03220 0.00000 0.00000 0.00000 -0.99778
4 4S -1.74004 0.00000 0.00000 0.00000 2.42399
5 5S -2.49896 0.00000 0.00000 0.00000 -1.93768
6 6PX 0.00000 0.02859 0.00000 -0.31098 0.00000
7 6PY 0.00000 0.00000 -0.03497 0.00000 0.00000
8 6PZ -0.01581 0.00000 0.00000 0.00000 0.18817
9 7PX 0.00000 -0.16300 0.00000 1.37863 0.00000
10 7PY 0.00000 0.00000 0.09014 0.00000 0.00000
11 7PZ 0.01895 0.00000 0.00000 0.00000 -0.86527
12 8PX 0.00000 1.98949 0.00000 -1.24231 0.00000
13 8PY 0.00000 0.00000 2.99477 0.00000 0.00000
14 8PZ 3.19045 0.00000 0.00000 0.00000 0.43477
15 9PX 0.00000 -0.12277 0.00000 0.52255 0.00000
16 9PY 0.00000 0.00000 0.25966 0.00000 0.00000
17 9PZ 0.46107 0.00000 0.00000 0.00000 0.14808
18 10D 0 0.09996 0.00000 0.00000 0.00000 -0.32989
19 10D+1 0.00000 0.11068 0.00000 -0.01430 0.00000
20 10D-1 0.00000 0.00000 -0.00044 0.00000 0.00000
21 10D+2 0.10937 0.00000 0.00000 0.00000 0.66382
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -2.05857 0.00000 0.00000 0.00000 0.33323
24 11D+1 0.00000 -1.31275 0.00000 -0.13672 0.00000
25 11D-1 0.00000 0.00000 -1.21360 0.00000 0.00000
26 11D+2 -0.34736 0.00000 0.00000 0.00000 -0.31735
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.02994 0.00000 -0.00394 0.00000 -0.18726
29 2S 2.08154 0.00000 -2.02389 0.00000 -0.12150
30 3S 0.82384 0.00000 -0.41253 0.00000 0.53605
31 4PX 0.00000 0.02953 0.00000 0.02224 0.00000
32 4PY 0.01133 0.00000 0.03171 0.00000 -0.03330
33 4PZ 0.02167 0.00000 0.02256 0.00000 0.01168
34 5PX 0.00000 -1.50469 0.00000 -0.16545 0.00000
35 5PY -1.21116 0.00000 -0.95876 0.00000 0.25739
36 5PZ -1.04557 0.00000 -1.12146 0.00000 -0.06910
37 3 H 1S -0.02994 0.00000 0.00394 0.00000 -0.18726
38 2S 2.08154 0.00000 2.02389 0.00000 -0.12150
39 3S 0.82384 0.00000 0.41253 0.00000 0.53605
40 4PX 0.00000 0.02953 0.00000 0.02224 0.00000
41 4PY -0.01133 0.00000 0.03171 0.00000 0.03330
42 4PZ 0.02167 0.00000 -0.02256 0.00000 0.01168
43 5PX 0.00000 -1.50469 0.00000 -0.16545 0.00000
44 5PY 1.21116 0.00000 -0.95876 0.00000 -0.25739
45 5PZ -1.04557 0.00000 1.12146 0.00000 -0.06910
31 32 33 34 35
(B2)--V (A2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.64880 0.70474 0.70862 0.71372 0.74870
1 1 Si 1S 0.00000 0.00000 0.08609 0.00000 -0.04986
2 2S 0.00000 0.00000 0.35097 0.00000 -0.24628
3 3S 0.00000 0.00000 2.29741 0.00000 -1.41844
4 4S 0.00000 0.00000 -4.27683 0.00000 3.24022
5 5S 0.00000 0.00000 4.27996 0.00000 -1.55260
6 6PX 0.00000 0.00000 0.00000 -0.01056 0.00000
7 6PY 0.21291 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.04981 0.00000 -0.04434
9 7PX 0.00000 0.00000 0.00000 0.05089 0.00000
10 7PY -1.02299 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.27081 0.00000 0.25657
12 8PX 0.00000 0.00000 0.00000 -0.54333 0.00000
13 8PY 1.94701 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.71587 0.00000 -1.90104
15 9PX 0.00000 0.00000 0.00000 0.02381 0.00000
16 9PY -0.96043 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.93944 0.00000 0.39297
18 10D 0 0.00000 0.00000 0.37291 0.00000 1.03423
19 10D+1 0.00000 0.00000 0.00000 1.20242 0.00000
20 10D-1 -0.75768 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.56104 0.00000 0.32758
22 10D-2 0.00000 1.19781 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.21123 0.00000 0.36100
24 11D+1 0.00000 0.00000 0.00000 -0.33977 0.00000
25 11D-1 -0.13861 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.08339 0.00000 -0.13778
27 11D-2 0.00000 -0.41923 0.00000 0.00000 0.00000
28 2 H 1S 0.18287 0.00000 -0.07127 0.00000 0.02558
29 2S -1.25690 0.00000 0.86477 0.00000 -1.29300
30 3S 1.39055 0.00000 -1.69584 0.00000 0.66782
31 4PX 0.00000 0.03032 0.00000 -0.02923 0.00000
32 4PY 0.04287 0.00000 -0.05262 0.00000 0.00047
33 4PZ -0.05774 0.00000 0.01928 0.00000 -0.05085
34 5PX 0.00000 -0.31976 0.00000 0.42753 0.00000
35 5PY -0.39334 0.00000 0.25599 0.00000 0.42417
36 5PZ 0.11685 0.00000 -0.09940 0.00000 0.62152
37 3 H 1S -0.18287 0.00000 -0.07127 0.00000 0.02558
38 2S 1.25690 0.00000 0.86477 0.00000 -1.29300
39 3S -1.39055 0.00000 -1.69584 0.00000 0.66782
40 4PX 0.00000 -0.03032 0.00000 -0.02923 0.00000
41 4PY 0.04287 0.00000 0.05262 0.00000 -0.00047
42 4PZ 0.05774 0.00000 0.01928 0.00000 -0.05085
43 5PX 0.00000 0.31976 0.00000 0.42753 0.00000
44 5PY -0.39334 0.00000 -0.25599 0.00000 -0.42417
45 5PZ -0.11685 0.00000 -0.09940 0.00000 0.62152
36 37 38 39 40
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.91660 0.97935 1.12555 1.29404 1.82814
1 1 Si 1S -0.00329 0.00000 -0.01220 0.00000 0.00000
2 2S -0.16655 0.00000 -0.05285 0.00000 0.00000
3 3S -0.38534 0.00000 -0.30627 0.00000 0.00000
4 4S 10.44712 0.00000 10.02041 0.00000 0.00000
5 5S -1.71157 0.00000 2.06232 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.21293 0.00000 -0.00873 -0.00634
8 6PZ 0.23410 0.00000 0.02676 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -1.49632 0.00000 -0.35545 0.16064
11 7PZ -1.49703 0.00000 -0.58926 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -4.48767 0.00000 -4.39256 1.44751
14 8PZ -3.96104 0.00000 -5.24545 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.10087 0.00000 -0.26166 0.03570
17 9PZ 0.59976 0.00000 -0.25895 0.00000 0.00000
18 10D 0 0.59134 0.00000 0.02167 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 1.43218 0.00000 -0.36167 -0.21989
21 10D+2 -0.99286 0.00000 0.11641 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.32499 0.00000 0.72771 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 1.19796 0.00000 2.08125 -0.44043
26 11D+2 -0.25162 0.00000 -1.19386 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.14288 -0.05249 1.19107 -1.31469 0.11182
29 2S -5.34832 5.96954 -7.26328 6.17534 -1.37944
30 3S 0.46926 0.83842 -0.71528 0.59133 -0.03658
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.03802 0.01921 0.04923 0.03164 0.70925
33 4PZ 0.01829 -0.02359 0.01126 0.08257 0.40913
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 1.74237 -1.77883 1.49238 -1.15315 -0.28869
36 5PZ -1.45559 1.83463 -1.33087 1.09349 -0.67138
37 3 H 1S -0.14288 0.05249 1.19107 1.31469 -0.11182
38 2S -5.34832 -5.96954 -7.26328 -6.17534 1.37944
39 3S 0.46926 -0.83842 -0.71528 -0.59133 0.03658
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.03802 0.01921 -0.04923 0.03164 0.70925
42 4PZ 0.01829 0.02359 0.01126 -0.08257 -0.40913
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -1.74237 -1.77883 -1.49238 -1.15315 -0.28869
45 5PZ -1.45559 -1.83463 -1.33087 -1.09349 0.67138
41 42 43 44 45
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.90221 1.95093 2.01934 2.19956 2.23718
1 1 Si 1S 0.00000 0.00000 0.01216 0.00000 0.02861
2 2S 0.00000 0.00000 -0.05983 0.00000 -0.08452
3 3S 0.00000 0.00000 0.14058 0.00000 0.42842
4 4S 0.00000 0.00000 1.38174 0.00000 0.47683
5 5S 0.00000 0.00000 0.26254 0.00000 -0.42274
6 6PX 0.00000 0.04046 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.16757 0.00000
8 6PZ 0.00000 0.00000 0.03516 0.00000 0.13476
9 7PX 0.00000 -0.13179 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.97995 0.00000
11 7PZ 0.00000 0.00000 -0.30197 0.00000 -0.74406
12 8PX 0.00000 0.59084 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.51626 0.00000
14 8PZ 0.00000 0.00000 -1.14908 0.00000 0.04703
15 9PX 0.00000 0.03380 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.32021 0.00000
17 9PZ 0.00000 0.00000 -0.07324 0.00000 0.07981
18 10D 0 0.00000 0.00000 -0.17323 0.00000 0.38175
19 10D+1 0.00000 0.25428 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 1.04893 0.00000
21 10D+2 0.00000 0.00000 -0.35645 0.00000 -0.29481
22 10D-2 -0.26756 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.62311 0.00000 -0.22095
24 11D+1 0.00000 -0.44221 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.03509 0.00000
26 11D+2 0.00000 0.00000 0.14668 0.00000 -0.06359
27 11D-2 0.41546 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 -0.00992 0.36923 -0.27309
29 2S 0.00000 0.00000 -1.07952 0.98537 -0.37712
30 3S 0.00000 0.00000 -0.04672 -0.56754 0.24291
31 4PX 0.84481 0.85391 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 -0.23188 -0.54784 0.91725
33 4PZ 0.00000 0.00000 -0.85176 0.83995 -0.28314
34 5PX -0.62877 -0.67856 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.55249 -0.15972 -0.25986
36 5PZ 0.00000 0.00000 0.37894 0.01093 -0.10799
37 3 H 1S 0.00000 0.00000 -0.00992 -0.36923 -0.27309
38 2S 0.00000 0.00000 -1.07952 -0.98537 -0.37712
39 3S 0.00000 0.00000 -0.04672 0.56754 0.24291
40 4PX -0.84481 0.85391 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00000 0.23188 -0.54784 -0.91725
42 4PZ 0.00000 0.00000 -0.85176 -0.83995 -0.28314
43 5PX 0.62877 -0.67856 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00000 -0.55249 -0.15972 0.25986
45 5PZ 0.00000 0.00000 0.37894 -0.01093 -0.10799
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07588
2 2S -0.29329 1.13524
3 3S 0.02346 -0.09309 0.25014
4 4S 0.03643 -0.15040 0.24651 0.28333
5 5S -0.00530 0.02352 -0.00435 0.00459 0.00322
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 -0.00290 0.01151 -0.02592 -0.06750 -0.00877
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 0.00781 -0.03178 0.06504 0.13741 0.01844
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 0.00905 -0.03627 0.07969 0.13499 0.01364
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 0.00227 -0.00961 0.01063 0.01319 0.00035
18 10D 0 -0.00019 0.00080 -0.00220 -0.00814 -0.00158
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 -0.00001 -0.00004 0.00053 0.00899 0.00228
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00002 -0.00021 -0.00089 -0.00406 -0.00086
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 0.00028 -0.00105 0.00219 0.00392 0.00043
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
29 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
30 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00062 0.00262 -0.00409 -0.00161 0.00076
33 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00004 -0.00030 0.00119 0.00140 0.00004
36 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
37 3 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
38 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
39 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00062 -0.00262 0.00409 0.00161 -0.00076
42 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00004 0.00030 -0.00119 -0.00140 -0.00004
45 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
6 7 8 9 10
6 6PX 0.98764
7 6PY 0.00000 1.01230
8 6PZ 0.00000 0.00000 1.02135
9 7PX 0.02165 0.00000 0.00000 0.00047
10 7PY 0.00000 -0.03097 0.00000 0.00000 0.11105
11 7PZ 0.00000 0.00000 -0.05288 0.00000 0.00000
12 8PX -0.00494 0.00000 0.00000 -0.00011 0.00000
13 8PY 0.00000 -0.02942 0.00000 0.00000 0.06851
14 8PZ 0.00000 0.00000 -0.05505 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00258 0.00000 0.00000
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25 11D-1 0.00000 0.00261 0.00000 0.00000 -0.00855
26 11D+2 0.00000 0.00000 -0.00101 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.04652 0.04054 0.00000 0.10278
29 2S 0.00000 -0.03389 0.03600 0.00000 0.05923
30 3S 0.00000 -0.00498 0.00266 0.00000 0.00708
31 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00089 -0.00145 0.00000 -0.00264
33 4PZ 0.00000 -0.00169 0.00016 0.00000 0.00434
34 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00266 -0.00248 0.00000 -0.00059
36 5PZ 0.00000 -0.00208 0.00389 0.00000 -0.00051
37 3 H 1S 0.00000 0.04652 0.04054 0.00000 -0.10278
38 2S 0.00000 0.03389 0.03600 0.00000 -0.05923
39 3S 0.00000 0.00498 0.00266 0.00000 -0.00708
40 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00089 0.00145 0.00000 -0.00264
42 4PZ 0.00000 0.00169 0.00016 0.00000 -0.00434
43 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00266 0.00248 0.00000 -0.00059
45 5PZ 0.00000 0.00208 0.00389 0.00000 0.00051
11 12 13 14 15
11 7PZ 0.16094
12 8PX 0.00000 0.00002
13 8PY 0.00000 0.00000 0.04237
14 8PZ 0.13114 0.00000 0.00000 0.11017
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00268 0.00000 0.00000
17 9PZ 0.00755 0.00000 0.00000 0.00707 0.00000
18 10D 0 -0.01233 0.00000 0.00000 -0.00973 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.02212 0.00000 0.00000
21 10D+2 0.01681 0.00000 0.00000 0.01297 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00655 0.00000 0.00000 -0.00513 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00527 0.00000 0.00000
26 11D+2 0.00403 0.00000 0.00000 0.00335 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 2S -0.06549 0.00000 0.03672 -0.05120 0.00000
30 3S -0.00492 0.00000 0.00440 -0.00327 0.00000
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38 2S -0.06549 0.00000 -0.03672 -0.05120 0.00000
39 3S -0.00492 0.00000 -0.00440 -0.00327 0.00000
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41 4PY -0.00382 0.00000 -0.00163 -0.00245 0.00000
42 4PZ -0.00111 0.00000 -0.00268 -0.00016 0.00000
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44 5PY -0.00069 0.00000 -0.00039 -0.00070 0.00000
45 5PZ -0.00450 0.00000 0.00029 -0.00365 0.00000
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16 9PY 0.00017
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20 10D-1 0.00140 0.00000 0.00000 0.00000 0.01155
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00033 0.00000 0.00000 0.00000 0.00275
26 11D+2 0.00000 0.00021 -0.00030 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00403 -0.00133 0.00789 0.00000 -0.03319
29 2S -0.00233 -0.00241 0.00528 0.00000 -0.01917
30 3S -0.00028 0.00002 0.00046 0.00000 -0.00229
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00010 -0.00002 -0.00036 0.00000 0.00085
33 4PZ -0.00017 0.00017 0.00016 0.00000 -0.00140
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00003 0.00006 -0.00004 0.00000 0.00020
36 5PZ 0.00002 -0.00019 0.00035 0.00000 0.00015
37 3 H 1S 0.00403 -0.00133 0.00789 0.00000 0.03319
38 2S 0.00233 -0.00241 0.00528 0.00000 0.01917
39 3S 0.00028 0.00002 0.00046 0.00000 0.00229
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00010 0.00002 0.00036 0.00000 0.00085
42 4PZ 0.00017 0.00017 0.00016 0.00000 0.00140
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00003 -0.00006 0.00004 0.00000 0.00020
45 5PZ -0.00002 -0.00019 0.00035 0.00000 -0.00015
21 22 23 24 25
21 10D+2 0.00193
22 10D-2 0.00000 0.00000
23 11D 0 -0.00074 0.00000 0.00028
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00066
26 11D+2 0.00040 0.00000 -0.00016 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 2S -0.00741 0.00000 0.00283 0.00000 -0.00456
30 3S -0.00070 0.00000 0.00026 0.00000 -0.00055
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00056 0.00000 -0.00020 0.00000 0.00020
33 4PZ -0.00029 0.00000 0.00010 0.00000 -0.00033
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00005 0.00000 -0.00002 0.00000 0.00005
36 5PZ -0.00049 0.00000 0.00019 0.00000 0.00004
37 3 H 1S -0.01168 0.00000 0.00431 0.00000 0.00791
38 2S -0.00741 0.00000 0.00283 0.00000 0.00456
39 3S -0.00070 0.00000 0.00026 0.00000 0.00055
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00056 0.00000 0.00020 0.00000 0.00020
42 4PZ -0.00029 0.00000 0.00010 0.00000 0.00033
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00005 0.00000 0.00002 0.00000 0.00005
45 5PZ -0.00049 0.00000 0.00019 0.00000 -0.00004
26 27 28 29 30
26 11D+2 0.00010
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00203 0.00000 0.17591
29 2S -0.00159 0.00000 0.09893 0.06048
30 3S -0.00011 0.00000 0.01177 0.00641 0.00085
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00008 0.00000 -0.00667 -0.00346 -0.00045
33 4PZ -0.00001 0.00000 0.00698 0.00333 0.00050
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00002 0.00000 -0.00067 -0.00059 -0.00004
36 5PZ -0.00011 0.00000 0.00226 0.00167 0.00013
37 3 H 1S -0.00203 0.00000 -0.01499 -0.01134 -0.00144
38 2S -0.00159 0.00000 -0.01134 -0.00331 -0.00125
39 3S -0.00011 0.00000 -0.00144 -0.00125 -0.00007
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00008 0.00000 0.00178 0.00065 0.00012
42 4PZ -0.00001 0.00000 -0.00107 -0.00132 -0.00006
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00002 0.00000 -0.00052 -0.00012 -0.00005
45 5PZ -0.00011 0.00000 0.00313 0.00214 0.00019
31 32 33 34 35
31 4PX 0.00000
32 4PY 0.00000 0.00030
33 4PZ 0.00000 -0.00029 0.00036
34 5PX 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00002
36 5PZ 0.00000 -0.00011 0.00002 0.00000 -0.00003
37 3 H 1S 0.00000 -0.00178 -0.00107 0.00000 0.00052
38 2S 0.00000 -0.00065 -0.00132 0.00000 0.00012
39 3S 0.00000 -0.00012 -0.00006 0.00000 0.00005
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00017 0.00008 0.00000 0.00002
42 4PZ 0.00000 -0.00008 0.00002 0.00000 0.00005
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00002 -0.00005 0.00000 0.00000
45 5PZ 0.00000 -0.00013 0.00006 0.00000 -0.00002
36 37 38 39 40
36 5PZ 0.00014
37 3 H 1S 0.00313 0.17591
38 2S 0.00214 0.09893 0.06048
39 3S 0.00019 0.01177 0.00641 0.00085
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00013 0.00667 0.00346 0.00045 0.00000
42 4PZ 0.00006 0.00698 0.00333 0.00050 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00002 0.00067 0.00059 0.00004 0.00000
45 5PZ 0.00013 0.00226 0.00167 0.00013 0.00000
41 42 43 44 45
41 4PY 0.00030
42 4PZ 0.00029 0.00036
43 5PX 0.00000 0.00000 0.00000
44 5PY 0.00001 0.00000 0.00000 0.00002
45 5PZ 0.00011 0.00002 0.00000 0.00003 0.00014
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07588
2 2S -0.29329 1.13524
3 3S 0.02346 -0.09309 0.25014
4 4S 0.03643 -0.15040 0.24651 0.28333
5 5S -0.00530 0.02352 -0.00435 0.00459 0.00322
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 -0.00290 0.01151 -0.02592 -0.06750 -0.00877
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 0.00781 -0.03178 0.06504 0.13741 0.01844
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 0.00905 -0.03627 0.07969 0.13499 0.01364
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 0.00227 -0.00961 0.01063 0.01319 0.00035
18 10D 0 -0.00019 0.00080 -0.00220 -0.00814 -0.00158
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00001 -0.00004 0.00053 0.00899 0.00228
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23 11D 0 0.00002 -0.00021 -0.00089 -0.00406 -0.00086
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00028 -0.00105 0.00219 0.00392 0.00043
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
29 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
30 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00062 0.00262 -0.00409 -0.00161 0.00076
33 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00004 -0.00030 0.00119 0.00140 0.00004
36 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
37 3 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
38 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
39 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00062 -0.00262 0.00409 0.00161 -0.00076
42 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00004 0.00030 -0.00119 -0.00140 -0.00004
45 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
6 7 8 9 10
6 6PX 0.98764
7 6PY 0.00000 1.01230
8 6PZ 0.00000 0.00000 1.02135
9 7PX 0.02165 0.00000 0.00000 0.00047
10 7PY 0.00000 -0.03097 0.00000 0.00000 0.11105
11 7PZ 0.00000 0.00000 -0.05288 0.00000 0.00000
12 8PX -0.00494 0.00000 0.00000 -0.00011 0.00000
13 8PY 0.00000 -0.02942 0.00000 0.00000 0.06851
14 8PZ 0.00000 0.00000 -0.05505 0.00000 0.00000
15 9PX 0.00148 0.00000 0.00000 0.00003 0.00000
16 9PY 0.00000 0.00314 0.00000 0.00000 -0.00431
17 9PZ 0.00000 0.00000 -0.00291 0.00000 0.00000
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20 10D-1 0.00000 0.01496 0.00000 0.00000 -0.03577
21 10D+2 0.00000 0.00000 -0.00717 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00258 0.00000 0.00000
24 11D+1 0.00036 0.00000 0.00000 0.00001 0.00000
25 11D-1 0.00000 0.00261 0.00000 0.00000 -0.00855
26 11D+2 0.00000 0.00000 -0.00101 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.04652 0.04054 0.00000 0.10278
29 2S 0.00000 -0.03389 0.03600 0.00000 0.05923
30 3S 0.00000 -0.00498 0.00266 0.00000 0.00708
31 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00089 -0.00145 0.00000 -0.00264
33 4PZ 0.00000 -0.00169 0.00016 0.00000 0.00434
34 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00266 -0.00248 0.00000 -0.00059
36 5PZ 0.00000 -0.00208 0.00389 0.00000 -0.00051
37 3 H 1S 0.00000 0.04652 0.04054 0.00000 -0.10278
38 2S 0.00000 0.03389 0.03600 0.00000 -0.05923
39 3S 0.00000 0.00498 0.00266 0.00000 -0.00708
40 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00089 0.00145 0.00000 -0.00264
42 4PZ 0.00000 0.00169 0.00016 0.00000 -0.00434
43 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00266 0.00248 0.00000 -0.00059
45 5PZ 0.00000 0.00208 0.00389 0.00000 0.00051
11 12 13 14 15
11 7PZ 0.16094
12 8PX 0.00000 0.00002
13 8PY 0.00000 0.00000 0.04237
14 8PZ 0.13114 0.00000 0.00000 0.11017
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00268 0.00000 0.00000
17 9PZ 0.00755 0.00000 0.00000 0.00707 0.00000
18 10D 0 -0.01233 0.00000 0.00000 -0.00973 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00403 0.00000 0.00000 0.00335 0.00000
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28 2 H 1S -0.08937 0.00000 0.06359 -0.06311 0.00000
29 2S -0.06549 0.00000 0.03672 -0.05120 0.00000
30 3S -0.00492 0.00000 0.00440 -0.00327 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00382 0.00000 -0.00163 0.00245 0.00000
33 4PZ -0.00111 0.00000 0.00268 -0.00016 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00069 0.00000 -0.00039 0.00070 0.00000
36 5PZ -0.00450 0.00000 -0.00029 -0.00365 0.00000
37 3 H 1S -0.08937 0.00000 -0.06359 -0.06311 0.00000
38 2S -0.06549 0.00000 -0.03672 -0.05120 0.00000
39 3S -0.00492 0.00000 -0.00440 -0.00327 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00382 0.00000 -0.00163 -0.00245 0.00000
42 4PZ -0.00111 0.00000 -0.00268 -0.00016 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00069 0.00000 -0.00039 -0.00070 0.00000
45 5PZ -0.00450 0.00000 0.00029 -0.00365 0.00000
16 17 18 19 20
16 9PY 0.00017
17 9PZ 0.00000 0.00064
18 10D 0 0.00000 -0.00048 0.00098
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00140 0.00000 0.00000 0.00000 0.01155
21 10D+2 0.00000 0.00057 -0.00137 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00024 0.00053 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00033 0.00000 0.00000 0.00000 0.00275
26 11D+2 0.00000 0.00021 -0.00030 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00403 -0.00133 0.00789 0.00000 -0.03319
29 2S -0.00233 -0.00241 0.00528 0.00000 -0.01917
30 3S -0.00028 0.00002 0.00046 0.00000 -0.00229
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00010 -0.00002 -0.00036 0.00000 0.00085
33 4PZ -0.00017 0.00017 0.00016 0.00000 -0.00140
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00003 0.00006 -0.00004 0.00000 0.00020
36 5PZ 0.00002 -0.00019 0.00035 0.00000 0.00015
37 3 H 1S 0.00403 -0.00133 0.00789 0.00000 0.03319
38 2S 0.00233 -0.00241 0.00528 0.00000 0.01917
39 3S 0.00028 0.00002 0.00046 0.00000 0.00229
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00010 0.00002 0.00036 0.00000 0.00085
42 4PZ 0.00017 0.00017 0.00016 0.00000 0.00140
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00003 -0.00006 0.00004 0.00000 0.00020
45 5PZ -0.00002 -0.00019 0.00035 0.00000 -0.00015
21 22 23 24 25
21 10D+2 0.00193
22 10D-2 0.00000 0.00000
23 11D 0 -0.00074 0.00000 0.00028
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00066
26 11D+2 0.00040 0.00000 -0.00016 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.01168 0.00000 0.00431 0.00000 -0.00791
29 2S -0.00741 0.00000 0.00283 0.00000 -0.00456
30 3S -0.00070 0.00000 0.00026 0.00000 -0.00055
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00056 0.00000 -0.00020 0.00000 0.00020
33 4PZ -0.00029 0.00000 0.00010 0.00000 -0.00033
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00005 0.00000 -0.00002 0.00000 0.00005
36 5PZ -0.00049 0.00000 0.00019 0.00000 0.00004
37 3 H 1S -0.01168 0.00000 0.00431 0.00000 0.00791
38 2S -0.00741 0.00000 0.00283 0.00000 0.00456
39 3S -0.00070 0.00000 0.00026 0.00000 0.00055
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00056 0.00000 0.00020 0.00000 0.00020
42 4PZ -0.00029 0.00000 0.00010 0.00000 0.00033
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00005 0.00000 0.00002 0.00000 0.00005
45 5PZ -0.00049 0.00000 0.00019 0.00000 -0.00004
26 27 28 29 30
26 11D+2 0.00010
27 11D-2 0.00000 0.00000
28 2 H 1S -0.00203 0.00000 0.17591
29 2S -0.00159 0.00000 0.09893 0.06048
30 3S -0.00011 0.00000 0.01177 0.00641 0.00085
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00008 0.00000 -0.00667 -0.00346 -0.00045
33 4PZ -0.00001 0.00000 0.00698 0.00333 0.00050
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00002 0.00000 -0.00067 -0.00059 -0.00004
36 5PZ -0.00011 0.00000 0.00226 0.00167 0.00013
37 3 H 1S -0.00203 0.00000 -0.01499 -0.01134 -0.00144
38 2S -0.00159 0.00000 -0.01134 -0.00331 -0.00125
39 3S -0.00011 0.00000 -0.00144 -0.00125 -0.00007
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00008 0.00000 0.00178 0.00065 0.00012
42 4PZ -0.00001 0.00000 -0.00107 -0.00132 -0.00006
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00002 0.00000 -0.00052 -0.00012 -0.00005
45 5PZ -0.00011 0.00000 0.00313 0.00214 0.00019
31 32 33 34 35
31 4PX 0.00000
32 4PY 0.00000 0.00030
33 4PZ 0.00000 -0.00029 0.00036
34 5PX 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00002
36 5PZ 0.00000 -0.00011 0.00002 0.00000 -0.00003
37 3 H 1S 0.00000 -0.00178 -0.00107 0.00000 0.00052
38 2S 0.00000 -0.00065 -0.00132 0.00000 0.00012
39 3S 0.00000 -0.00012 -0.00006 0.00000 0.00005
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00017 0.00008 0.00000 0.00002
42 4PZ 0.00000 -0.00008 0.00002 0.00000 0.00005
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00002 -0.00005 0.00000 0.00000
45 5PZ 0.00000 -0.00013 0.00006 0.00000 -0.00002
36 37 38 39 40
36 5PZ 0.00014
37 3 H 1S 0.00313 0.17591
38 2S 0.00214 0.09893 0.06048
39 3S 0.00019 0.01177 0.00641 0.00085
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00013 0.00667 0.00346 0.00045 0.00000
42 4PZ 0.00006 0.00698 0.00333 0.00050 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00002 0.00067 0.00059 0.00004 0.00000
45 5PZ 0.00013 0.00226 0.00167 0.00013 0.00000
41 42 43 44 45
41 4PY 0.00030
42 4PZ 0.00029 0.00036
43 5PX 0.00000 0.00000 0.00000
44 5PY 0.00001 0.00000 0.00000 0.00002
45 5PZ 0.00011 0.00002 0.00000 0.00003 0.00014
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15176
2 2S -0.15290 2.27047
3 3S -0.00136 -0.03448 0.50028
4 4S 0.00261 -0.07982 0.42073 0.56666
5 5S -0.00018 0.00607 -0.00470 0.00761 0.00645
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00003 -0.00153 0.02271 -0.00335 -0.00754
29 2S -0.00002 0.00094 -0.00664 -0.05019 -0.01031
30 3S 0.00005 -0.00185 0.00346 0.00201 -0.00188
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 -0.00014 0.00138 0.00032 -0.00005
33 4PZ 0.00000 -0.00018 0.00193 0.00088 -0.00003
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00010 -0.00104 -0.00105 -0.00001
36 5PZ 0.00000 -0.00011 -0.00120 -0.00254 -0.00018
37 3 H 1S 0.00003 -0.00153 0.02271 -0.00335 -0.00754
38 2S -0.00002 0.00094 -0.00664 -0.05019 -0.01031
39 3S 0.00005 -0.00185 0.00346 0.00201 -0.00188
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00014 0.00138 0.00032 -0.00005
42 4PZ 0.00000 -0.00018 0.00193 0.00088 -0.00003
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00010 -0.00104 -0.00105 -0.00001
45 5PZ 0.00000 -0.00011 -0.00120 -0.00254 -0.00018
6 7 8 9 10
6 6PX 1.97527
7 6PY 0.00000 2.02460
8 6PZ 0.00000 0.00000 2.04270
9 7PX 0.01271 0.00000 0.00000 0.00095
10 7PY 0.00000 -0.01818 0.00000 0.00000 0.22211
11 7PZ 0.00000 0.00000 -0.03104 0.00000 0.00000
12 8PX -0.00080 0.00000 0.00000 -0.00014 0.00000
13 8PY 0.00000 -0.00474 0.00000 0.00000 0.08701
14 8PZ 0.00000 0.00000 -0.00887 0.00000 0.00000
15 9PX 0.00005 0.00000 0.00000 0.00001 0.00000
16 9PY 0.00000 0.00012 0.00000 0.00000 -0.00177
17 9PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.00217 -0.00185 0.00000 0.05509
29 2S 0.00000 -0.00220 -0.00228 0.00000 0.03221
30 3S 0.00000 -0.00006 -0.00003 0.00000 0.00099
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 -0.00004 -0.00009 0.00000 0.00057
33 4PZ 0.00000 -0.00011 -0.00001 0.00000 0.00204
34 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 -0.00003 -0.00025 0.00000 -0.00008
36 5PZ 0.00000 -0.00021 -0.00002 0.00000 -0.00031
37 3 H 1S 0.00000 -0.00217 -0.00185 0.00000 0.05509
38 2S 0.00000 -0.00220 -0.00228 0.00000 0.03221
39 3S 0.00000 -0.00006 -0.00003 0.00000 0.00099
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 -0.00004 -0.00009 0.00000 0.00057
42 4PZ 0.00000 -0.00011 -0.00001 0.00000 0.00204
43 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 -0.00003 -0.00025 0.00000 -0.00008
45 5PZ 0.00000 -0.00021 -0.00002 0.00000 -0.00031
11 12 13 14 15
11 7PZ 0.32188
12 8PX 0.00000 0.00005
13 8PY 0.00000 0.00000 0.08473
14 8PZ 0.16657 0.00000 0.00000 0.22033
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00338 0.00000 0.00000
17 9PZ 0.00311 0.00000 0.00000 0.00890 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.04679 0.00000 0.04134 0.04007 0.00000
29 2S 0.03479 0.00000 0.03346 0.04558 0.00000
30 3S 0.00067 0.00000 0.00184 0.00133 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00180 0.00000 -0.00017 0.00050 0.00000
33 4PZ 0.00022 0.00000 0.00055 -0.00002 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00041 0.00000 -0.00025 0.00037 0.00000
36 5PZ -0.00075 0.00000 -0.00016 -0.00243 0.00000
37 3 H 1S 0.04679 0.00000 0.04134 0.04007 0.00000
38 2S 0.03479 0.00000 0.03346 0.04558 0.00000
39 3S 0.00067 0.00000 0.00184 0.00133 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00180 0.00000 -0.00017 0.00050 0.00000
42 4PZ 0.00022 0.00000 0.00055 -0.00002 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00041 0.00000 -0.00025 0.00037 0.00000
45 5PZ -0.00075 0.00000 -0.00016 -0.00243 0.00000
16 17 18 19 20
16 9PY 0.00034
17 9PZ 0.00000 0.00128
18 10D 0 0.00000 0.00000 0.00196
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.02309
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 0.00058 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00302
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.00111 0.00036 0.00166 0.00000 0.02608
29 2S -0.00139 0.00139 0.00054 0.00000 0.00726
30 3S -0.00018 -0.00001 0.00000 0.00000 0.00007
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00001 0.00000 0.00017 0.00000 0.00026
33 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002
36 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002
37 3 H 1S -0.00111 0.00036 0.00166 0.00000 0.02608
38 2S -0.00139 0.00139 0.00054 0.00000 0.00726
39 3S -0.00018 -0.00001 0.00000 0.00000 0.00007
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00001 0.00000 0.00017 0.00000 0.00026
42 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002
45 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002
21 22 23 24 25
21 10D+2 0.00387
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00056
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00132
26 11D+2 0.00044 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498
29 2S 0.00144 0.00000 0.00048 0.00000 0.00287
30 3S 0.00001 0.00000 0.00001 0.00000 0.00007
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002
33 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002
36 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002
37 3 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498
38 2S 0.00144 0.00000 0.00048 0.00000 0.00287
39 3S 0.00001 0.00000 0.00001 0.00000 0.00007
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002
42 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002
45 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002
26 27 28 29 30
26 11D+2 0.00021
27 11D-2 0.00000 0.00000
28 2 H 1S 0.00065 0.00000 0.35182
29 2S 0.00051 0.00000 0.13551 0.12096
30 3S 0.00001 0.00000 0.00715 0.00907 0.00171
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
37 3 H 1S 0.00065 0.00000 -0.00047 -0.00295 -0.00054
38 2S 0.00051 0.00000 -0.00295 -0.00235 -0.00118
39 3S 0.00001 0.00000 -0.00054 -0.00118 -0.00010
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY -0.00002 0.00000 0.00007 0.00013 0.00001
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY -0.00001 0.00000 -0.00028 -0.00012 -0.00002
45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4PX 0.00000
32 4PY 0.00000 0.00059
33 4PZ 0.00000 0.00000 0.00071
34 5PX 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00004
36 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
37 3 H 1S 0.00000 0.00007 0.00000 0.00000 -0.00028
38 2S 0.00000 0.00013 0.00000 0.00000 -0.00012
39 3S 0.00000 0.00001 0.00000 0.00000 -0.00002
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00001 0.00000 0.00000 -0.00001
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
45 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
36 37 38 39 40
36 5PZ 0.00028
37 3 H 1S 0.00000 0.35182
38 2S 0.00000 0.13551 0.12096
39 3S 0.00000 0.00715 0.00907 0.00171
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 5PZ 0.00008 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 4PY 0.00059
42 4PZ 0.00000 0.00071
43 5PX 0.00000 0.00000 0.00000
44 5PY 0.00001 0.00000 0.00000 0.00004
45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00028
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00007 1.00003 1.00003 0.00000
2 2S 2.00381 1.00190 1.00190 0.00000
3 3S 0.92167 0.46084 0.46084 0.00000
4 4S 0.80997 0.40498 0.40498 0.00000
5 5S -0.02478 -0.01239 -0.01239 0.00000
6 6PX 1.98727 0.99363 0.99363 0.00000
7 6PY 1.99215 0.99608 0.99608 0.00000
8 6PZ 1.99361 0.99681 0.99681 0.00000
9 7PX 0.01354 0.00677 0.00677 0.00000
10 7PY 0.47020 0.23510 0.23510 0.00000
11 7PZ 0.62838 0.31419 0.31419 0.00000
12 8PX -0.00089 -0.00045 -0.00045 0.00000
13 8PY 0.31685 0.15842 0.15842 0.00000
14 8PZ 0.55774 0.27887 0.27887 0.00000
15 9PX 0.00006 0.00003 0.00003 0.00000
16 9PY -0.00998 -0.00499 -0.00499 0.00000
17 9PZ 0.01646 0.00823 0.00823 0.00000
18 10D 0 0.00684 0.00342 0.00342 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.09424 0.04712 0.04712 0.00000
21 10D+2 0.01694 0.00847 0.00847 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00329 0.00165 0.00165 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.02004 0.01002 0.01002 0.00000
26 11D+2 0.00297 0.00149 0.00149 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.71794 0.35897 0.35897 0.00000
29 2S 0.34753 0.17377 0.17377 0.00000
30 3S 0.02260 0.01130 0.01130 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00530 0.00265 0.00265 0.00000
33 4PZ 0.00641 0.00321 0.00321 0.00000
34 5PX 0.00002 0.00001 0.00001 0.00000
35 5PY -0.00221 -0.00111 -0.00111 0.00000
36 5PZ -0.00781 -0.00391 -0.00391 0.00000
37 3 H 1S 0.71794 0.35897 0.35897 0.00000
38 2S 0.34753 0.17377 0.17377 0.00000
39 3S 0.02260 0.01130 0.01130 0.00000
40 4PX 0.00000 0.00000 0.00000 0.00000
41 4PY 0.00530 0.00265 0.00265 0.00000
42 4PZ 0.00641 0.00321 0.00321 0.00000
43 5PX 0.00002 0.00001 0.00001 0.00000
44 5PY -0.00221 -0.00111 -0.00111 0.00000
45 5PZ -0.00781 -0.00391 -0.00391 0.00000
Condensed to atoms (all electrons):
1 2 3
1 Si 13.174954 0.322749 0.322749
2 H 0.322749 0.779613 -0.012589
3 H 0.322749 -0.012589 0.779613
Atomic-Atomic Spin Densities.
1 2 3
1 Si 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.179547 0.000000
2 H -0.089774 0.000000
3 H -0.089774 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 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 51.0634
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.2846 Tot= 0.2846
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.3915 YY= -16.4752 ZZ= -18.8209
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 3.5043 YY= -0.5794 ZZ= -2.9250
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8871 XYY= 0.0000
XXY= 0.0000 XXZ= -0.6997 XZZ= 0.0000 YZZ= 0.0000
YYZ= 1.1612 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -17.3047 YYYY= -44.1803 ZZZZ= -52.7902 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -10.2016 XXZZ= -11.7671 YYZZ= -16.1369
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.954547620303D+00 E-N=-7.114953505288D+02 KE= 2.899409017575D+02
Symmetry A1 KE= 2.395902823522D+02
Symmetry A2 KE= 1.141585019981D-34
Symmetry B1 KE= 2.436776929601D+01
Symmetry B2 KE= 2.598285010925D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.809711 92.242445
2 (A1)--O -6.152981 13.249863
3 (B1)--O -4.256666 12.183885
4 (B2)--O -4.254359 12.197384
5 (A1)--O -4.253311 12.205681
6 (A1)--O -0.675560 1.082569
7 (B2)--O -0.454938 0.794042
8 (A1)--O -0.338932 1.014583
9 (B1)--V -0.003571 0.477182
10 (A1)--V 0.043266 0.108410
11 (B2)--V 0.062143 0.088765
12 (A1)--V 0.072453 0.114525
13 (B2)--V 0.090548 0.154430
14 (B1)--V 0.093050 0.376112
15 (A1)--V 0.146125 0.275378
16 (B2)--V 0.180950 0.547043
17 (A1)--V 0.204339 0.526817
18 (A1)--V 0.214514 0.313058
19 (A2)--V 0.215211 0.294464
20 (B1)--V 0.217073 0.294924
21 (A1)--V 0.354153 0.656224
22 (B2)--V 0.358788 0.436861
23 (A1)--V 0.370140 0.625261
24 (B2)--V 0.389842 0.738074
25 (A2)--V 0.452086 0.524521
26 (A1)--V 0.462911 0.580335
27 (B1)--V 0.469068 0.556724
28 (B2)--V 0.502345 0.569772
29 (B1)--V 0.555579 2.035627
30 (A1)--V 0.629639 1.514548
31 (B2)--V 0.648800 1.534407
32 (A2)--V 0.704737 1.108254
33 (A1)--V 0.708616 1.537821
34 (B1)--V 0.713718 1.110603
35 (A1)--V 0.748702 1.250934
36 (A1)--V 0.916600 1.980214
37 (B2)--V 0.979351 1.887074
38 (A1)--V 1.125552 1.812882
39 (B2)--V 1.294040 2.029244
40 (B2)--V 1.828141 2.158138
41 (A2)--V 1.902214 2.232150
42 (B1)--V 1.950929 2.300983
43 (A1)--V 2.019344 2.411759
44 (B2)--V 2.199556 2.953573
45 (A1)--V 2.237183 3.034508
Total kinetic energy from orbitals= 2.899409017575D+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 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 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
3 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
3 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 H(1) 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
3 H(1) 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 Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2Si1\LOOS\05-Apr-2
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
nt\\G2\\0,1\Si\X,1,1.\H,1,1.52561661,2,45.67372696\H,1,1.52561661,2,45
.67372696,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-290.019134
1\MP2=-290.1195575\MP3=-290.1413694\PUHF=-290.0191341\PMP2-0=-290.1195
575\MP4SDQ=-290.1464201\CCSD=-290.1481795\CCSD(T)=-290.151165\RMSD=2.8
18e-09\PG=C02V [C2(Si1),SGV(H2)]\\@
The impersonal hand of government can
never replace the helping hand of a neighbor.
-- Hubert H. Humphrey
Job cpu time: 0 days 0 hours 0 minutes 26.5 seconds.
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 17:18:28 2019.
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