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srDFT_G2/Ref/Molecules/g09/VDZ/SiH4.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=SiH4.inp
Output=SiH4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40049.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40050.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=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 Tue Mar 26 00:11:44 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
H 1 R
H 1 R 2 109.47122
H 1 R 2 109.47122 3 120. 0
H 1 R 2 109.47122 3 -120. 0
Variables:
R 1.48242
3 tetrahedral angles replaced.
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
3 tetrahedral angles replaced.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 28 1 1 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:11:44 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 0.000000 0.000000 1.482420
3 1 0 1.397639 0.000000 -0.494140
4 1 0 -0.698819 -1.210391 -0.494140
5 1 0 -0.698819 1.210391 -0.494140
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 H 1.482420 0.000000
3 H 1.482420 2.420781 0.000000
4 H 1.482420 2.420781 2.420781 0.000000
5 H 1.482420 2.420781 2.420781 2.420781 0.000000
Stoichiometry H4Si
Framework group TD[O(Si),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 0.855876 0.855876 0.855876
3 1 0 -0.855876 -0.855876 0.855876
4 1 0 -0.855876 0.855876 -0.855876
5 1 0 0.855876 -0.855876 -0.855876
---------------------------------------------------------------------
Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698
Leave Link 202 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 70 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
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 0.000000000000
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.2750000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 1.617370308717 1.617370308717 1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 10 S 1 bf 20 - 20 1.617370308717 1.617370308717 1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 1.617370308717 1.617370308717 1.617370308717
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 12 S 3 bf 24 - 24 -1.617370308717 -1.617370308717 1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 13 S 1 bf 25 - 25 -1.617370308717 -1.617370308717 1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 14 P 1 bf 26 - 28 -1.617370308717 -1.617370308717 1.617370308717
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 15 S 3 bf 29 - 29 -1.617370308717 1.617370308717 -1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 16 S 1 bf 30 - 30 -1.617370308717 1.617370308717 -1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 17 P 1 bf 31 - 33 -1.617370308717 1.617370308717 -1.617370308717
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 18 S 3 bf 34 - 34 1.617370308717 -1.617370308717 -1.617370308717
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 19 S 1 bf 35 - 35 1.617370308717 -1.617370308717 -1.617370308717
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 20 P 1 bf 36 - 38 1.617370308717 -1.617370308717 -1.617370308717
0.7270000000D+00 0.1000000000D+01
There are 12 symmetry adapted cartesian basis functions of A symmetry.
There are 9 symmetry adapted cartesian basis functions of B1 symmetry.
There are 9 symmetry adapted cartesian basis functions of B2 symmetry.
There are 9 symmetry adapted cartesian basis functions of B3 symmetry.
There are 11 symmetry adapted basis functions of A symmetry.
There are 9 symmetry adapted basis functions of B1 symmetry.
There are 9 symmetry adapted basis functions of B2 symmetry.
There are 9 symmetry adapted basis functions of B3 symmetry.
38 basis functions, 99 primitive gaussians, 39 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 21.3018226145 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:11:44 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= 38 RedAO= T EigKep= 1.59D-02 NBF= 11 9 9 9
NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 11 9 9 9
Leave Link 302 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -291.016697390631
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 00:11:45 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=1156180.
IVT= 24235 IEndB= 24235 NGot= 33554432 MDV= 33389524
LenX= 33389524 LenY= 33387562
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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -291.220196861211
DIIS: error= 3.82D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -291.220196861211 IErMin= 1 ErrMin= 3.82D-02
ErrMax= 3.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-02 BMatP= 2.98D-02
IDIUse=3 WtCom= 6.18D-01 WtEn= 3.82D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.659 Goal= None Shift= 0.000
GapD= 0.659 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.23D-03 MaxDP=5.46D-02 OVMax= 4.46D-02
Cycle 2 Pass 1 IDiag 1:
E= -291.242278570310 Delta-E= -0.022081709099 Rises=F Damp=F
DIIS: error= 2.66D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -291.242278570310 IErMin= 2 ErrMin= 2.66D-03
ErrMax= 2.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-04 BMatP= 2.98D-02
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.66D-02
Coeff-Com: -0.612D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.596D-01 0.106D+01
Gap= 0.653 Goal= None Shift= 0.000
RMSDP=9.03D-04 MaxDP=9.78D-03 DE=-2.21D-02 OVMax= 7.95D-03
Cycle 3 Pass 1 IDiag 1:
E= -291.242845537696 Delta-E= -0.000566967386 Rises=F Damp=F
DIIS: error= 7.55D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -291.242845537696 IErMin= 3 ErrMin= 7.55D-04
ErrMax= 7.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 3.49D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.55D-03
Coeff-Com: 0.669D-02-0.181D+00 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.664D-02-0.180D+00 0.117D+01
Gap= 0.654 Goal= None Shift= 0.000
RMSDP=2.51D-04 MaxDP=2.29D-03 DE=-5.67D-04 OVMax= 2.74D-03
Cycle 4 Pass 1 IDiag 1:
E= -291.242885869010 Delta-E= -0.000040331314 Rises=F Damp=F
DIIS: error= 1.69D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -291.242885869010 IErMin= 4 ErrMin= 1.69D-04
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-07 BMatP= 1.31D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
Coeff-Com: 0.578D-03-0.263D-01-0.900D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.577D-03-0.263D-01-0.898D-01 0.112D+01
Gap= 0.654 Goal= None Shift= 0.000
RMSDP=6.37D-05 MaxDP=5.81D-04 DE=-4.03D-05 OVMax= 7.26D-04
Cycle 5 Pass 1 IDiag 1:
E= -291.242887977787 Delta-E= -0.000002108776 Rises=F Damp=F
DIIS: error= 2.24D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -291.242887977787 IErMin= 5 ErrMin= 2.24D-05
ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 6.26D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01
Coeff: -0.186D-03 0.992D-02-0.120D-01-0.237D+00 0.124D+01
Gap= 0.654 Goal= None Shift= 0.000
RMSDP=1.09D-05 MaxDP=8.24D-05 DE=-2.11D-06 OVMax= 1.33D-04
Cycle 6 Pass 1 IDiag 1:
E= -291.242888036260 Delta-E= -0.000000058474 Rises=F Damp=F
DIIS: error= 3.02D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -291.242888036260 IErMin= 6 ErrMin= 3.02D-06
ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-10 BMatP= 1.48D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01
Coeff: 0.287D-04-0.140D-02 0.413D-02 0.197D-01-0.203D+00 0.118D+01
Gap= 0.654 Goal= None Shift= 0.000
RMSDP=1.18D-06 MaxDP=1.59D-05 DE=-5.85D-08 OVMax= 1.14D-05
Cycle 7 Pass 1 IDiag 1:
E= -291.242888036777 Delta-E= -0.000000000517 Rises=F Damp=F
DIIS: error= 4.07D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -291.242888036777 IErMin= 7 ErrMin= 4.07D-07
ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00
Coeff-Com: 0.121D+01
Coeff: -0.226D-05 0.154D-03-0.592D-03-0.129D-02 0.259D-01-0.232D+00
Coeff: 0.121D+01
Gap= 0.654 Goal= None Shift= 0.000
RMSDP=1.02D-07 MaxDP=1.55D-06 DE=-5.17D-10 OVMax= 1.23D-06
Cycle 8 Pass 1 IDiag 1:
E= -291.242888036783 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.31D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -291.242888036783 IErMin= 8 ErrMin= 1.31D-08
ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-15 BMatP= 1.85D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01
Coeff-Com: -0.933D-01 0.108D+01
Coeff: 0.113D-06-0.694D-05 0.361D-04-0.949D-05-0.117D-02 0.128D-01
Coeff: -0.933D-01 0.108D+01
Gap= 0.654 Goal= None Shift= 0.000
RMSDP=4.08D-09 MaxDP=5.17D-08 DE=-5.91D-12 OVMax= 3.37D-08
SCF Done: E(ROHF) = -291.242888037 A.U. after 8 cycles
NFock= 8 Conv=0.41D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.912139624883D+02 PE=-7.366768375627D+02 EE= 1.329181644231D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:11:45 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 8.77D-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 2.00D-04
Largest core mixing into a valence orbital is 9.19D-05
Largest valence mixing into a core orbital is 2.00D-04
Largest core mixing into a valence orbital is 9.19D-05
Range of M.O.s used for correlation: 6 38
NBasis= 38 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 33 NOA= 4 NOB= 4 NVA= 29 NVB= 29
Singles contribution to E2= -0.2863364461D-17
Leave Link 801 at Tue Mar 26 00:11:46 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= 4 LenV= 33345337
LASXX= 15951 LTotXX= 15951 LenRXX= 33648
LTotAB= 17697 MaxLAS= 50292 LenRXY= 0
NonZer= 49599 LenScr= 720896 LnRSAI= 50292
LnScr1= 720896 LExtra= 0 Total= 1525732
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33345337
LASXX= 15951 LTotXX= 15951 LenRXX= 29676
LTotAB= 13725 MaxLAS= 50292 LenRXY= 0
NonZer= 45627 LenScr= 720896 LnRSAI= 50292
LnScr1= 720896 LExtra= 0 Total= 1521760
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3052999836D-02 E2= -0.6008577988D-02
alpha-beta T2 = 0.4356492180D-01 E2= -0.1043804278D+00
beta-beta T2 = 0.3052999836D-02 E2= -0.6008577988D-02
ANorm= 0.1024534490D+01
E2 = -0.1163975837D+00 EUMP2 = -0.29135928562052D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29124288804D+03 E(PMP2)= -0.29135928562D+03
Leave Link 804 at Tue Mar 26 00:11:46 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098977.
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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.26863598D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.3041314D-02 conv= 1.00D-05.
RLE energy= -0.1144511620
E3= -0.24884074D-01 EROMP3= -0.29138416969D+03
E4(SDQ)= -0.50052899D-02 ROMP4(SDQ)= -0.29138917498D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11441806 E(Corr)= -291.35730610
NORM(A)= 0.10236206D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.4786971D-01 conv= 1.00D-05.
RLE energy= -0.1208971074
DE(Corr)= -0.13893886 E(CORR)= -291.38182690 Delta=-2.45D-02
NORM(A)= 0.10264446D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.0127382D-01 conv= 1.00D-05.
RLE energy= -0.1254528703
DE(Corr)= -0.14051197 E(CORR)= -291.38340001 Delta=-1.57D-03
NORM(A)= 0.10287522D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6631082D-01 conv= 1.00D-05.
RLE energy= -0.1404408658
DE(Corr)= -0.14175256 E(CORR)= -291.38464060 Delta=-1.24D-03
NORM(A)= 0.10371481D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.2876144D-02 conv= 1.00D-05.
RLE energy= -0.1500152910
DE(Corr)= -0.14562442 E(CORR)= -291.38851246 Delta=-3.87D-03
NORM(A)= 0.10433132D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.0084925D-02 conv= 1.00D-05.
RLE energy= -0.1473437035
DE(Corr)= -0.14803921 E(CORR)= -291.39092725 Delta=-2.41D-03
NORM(A)= 0.10415457D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.7164180D-04 conv= 1.00D-05.
RLE energy= -0.1473794579
DE(Corr)= -0.14736746 E(CORR)= -291.39025550 Delta= 6.72D-04
NORM(A)= 0.10415764D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.6696214D-05 conv= 1.00D-05.
RLE energy= -0.1473777231
DE(Corr)= -0.14737782 E(CORR)= -291.39026586 Delta=-1.04D-05
NORM(A)= 0.10415755D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3204532D-05 conv= 1.00D-05.
RLE energy= -0.1473771036
DE(Corr)= -0.14737731 E(CORR)= -291.39026534 Delta= 5.18D-07
NORM(A)= 0.10415750D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.9662336D-06 conv= 1.00D-05.
RLE energy= -0.1473771161
DE(Corr)= -0.14737712 E(CORR)= -291.39026516 Delta= 1.83D-07
NORM(A)= 0.10415750D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.4272265D-07 conv= 1.00D-05.
RLE energy= -0.1473771178
DE(Corr)= -0.14737712 E(CORR)= -291.39026515 Delta= 6.88D-09
NORM(A)= 0.10415749D+01
CI/CC converged in 11 iterations to DelEn= 6.88D-09 Conv= 1.00D-07 ErrA1= 9.43D-07 Conv= 1.00D-05
Largest amplitude= 2.77D-02
Time for triples= 13.37 seconds.
T4(CCSD)= -0.24997963D-02
T5(CCSD)= 0.58880901D-04
CCSD(T)= -0.29139270607D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 16.4
(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) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
(T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781
Alpha occ. eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464
Alpha virt. eigenvalues -- 0.16920 0.16920 0.16920 0.21376 0.41510
Alpha virt. eigenvalues -- 0.41510 0.41510 0.50930 0.50930 0.52318
Alpha virt. eigenvalues -- 0.61222 0.61222 0.61222 0.78088 1.12933
Alpha virt. eigenvalues -- 1.12933 1.12933 1.48235 1.48235 1.48235
Alpha virt. eigenvalues -- 1.77174 1.77174 1.77174 1.97542 1.97542
Alpha virt. eigenvalues -- 2.10130 2.26400 2.26400 2.26400
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -68.78140 -6.13188 -4.23781 -4.23781 -4.23781
1 1 Si 1S 1.00084 -0.26468 0.00000 0.00000 0.00000
2 2S -0.00309 1.03280 0.00000 0.00000 0.00000
3 3S 0.00069 0.03441 0.00000 0.00000 0.00000
4 4S -0.00068 -0.02451 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.99444 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.99444 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99444
8 6PX 0.00000 0.00000 0.01866 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.01866 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01866
11 7PX 0.00000 0.00000 -0.00349 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.00349 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00349
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.00014 0.00000
16 8D-1 0.00000 0.00000 -0.00014 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00014
19 2 H 1S -0.00006 -0.00080 0.00061 0.00061 0.00061
20 2S 0.00013 0.00462 0.00067 0.00067 0.00067
21 3PX 0.00002 0.00006 -0.00035 -0.00034 -0.00034
22 3PY 0.00002 0.00006 -0.00034 -0.00035 -0.00034
23 3PZ 0.00002 0.00006 -0.00034 -0.00034 -0.00035
24 3 H 1S -0.00006 -0.00080 -0.00061 -0.00061 0.00061
25 2S 0.00013 0.00462 -0.00067 -0.00067 0.00067
26 3PX -0.00002 -0.00006 -0.00035 -0.00034 0.00034
27 3PY -0.00002 -0.00006 -0.00034 -0.00035 0.00034
28 3PZ 0.00002 0.00006 0.00034 0.00034 -0.00035
29 4 H 1S -0.00006 -0.00080 -0.00061 0.00061 -0.00061
30 2S 0.00013 0.00462 -0.00067 0.00067 -0.00067
31 3PX -0.00002 -0.00006 -0.00035 0.00034 -0.00034
32 3PY 0.00002 0.00006 0.00034 -0.00035 0.00034
33 3PZ -0.00002 -0.00006 -0.00034 0.00034 -0.00035
34 5 H 1S -0.00006 -0.00080 0.00061 -0.00061 -0.00061
35 2S 0.00013 0.00462 0.00067 -0.00067 -0.00067
36 3PX 0.00002 0.00006 -0.00035 0.00034 0.00034
37 3PY -0.00002 -0.00006 0.00034 -0.00035 -0.00034
38 3PZ -0.00002 -0.00006 0.00034 -0.00034 -0.00035
6 7 8 9 10
(A1)--O (T2)--O (T2)--O (T2)--O (T2)--V
Eigenvalues -- -0.73267 -0.48464 -0.48464 -0.48464 0.16920
1 1 Si 1S 0.05571 0.00000 0.00000 0.00000 0.00000
2 2S -0.22486 0.00000 0.00000 0.00000 0.00000
3 3S 0.40904 0.00000 0.00000 0.00000 0.00000
4 4S 0.23866 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.15945 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.15945 0.00000
7 5PZ 0.00000 0.00000 -0.15945 0.00000 -0.08222
8 6PX 0.00000 0.33482 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.33482 0.00000
10 6PZ 0.00000 0.00000 0.33482 0.00000 0.13764
11 7PX 0.00000 0.15148 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.15148 0.00000
13 7PZ 0.00000 0.00000 0.15148 0.00000 1.68279
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.09086 0.00000
16 8D-1 0.00000 0.09086 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.09086 0.00000 -0.09711
19 2 H 1S 0.17438 0.22219 0.22219 0.22219 -0.08999
20 2S 0.05330 0.13797 0.13797 0.13797 -0.83749
21 3PX -0.01000 -0.00392 -0.00868 -0.00868 0.00064
22 3PY -0.01000 -0.00868 -0.00868 -0.00392 0.00064
23 3PZ -0.01000 -0.00868 -0.00392 -0.00868 0.01483
24 3 H 1S 0.17438 -0.22219 0.22219 -0.22219 -0.08999
25 2S 0.05330 -0.13797 0.13797 -0.13797 -0.83749
26 3PX 0.01000 -0.00392 0.00868 -0.00868 -0.00064
27 3PY 0.01000 -0.00868 0.00868 -0.00392 -0.00064
28 3PZ -0.01000 0.00868 -0.00392 0.00868 0.01483
29 4 H 1S 0.17438 -0.22219 -0.22219 0.22219 0.08999
30 2S 0.05330 -0.13797 -0.13797 0.13797 0.83749
31 3PX 0.01000 -0.00392 -0.00868 0.00868 0.00064
32 3PY -0.01000 0.00868 0.00868 -0.00392 -0.00064
33 3PZ 0.01000 -0.00868 -0.00392 0.00868 0.01483
34 5 H 1S 0.17438 0.22219 -0.22219 -0.22219 0.08999
35 2S 0.05330 0.13797 -0.13797 -0.13797 0.83749
36 3PX -0.01000 -0.00392 0.00868 0.00868 -0.00064
37 3PY 0.01000 0.00868 -0.00868 -0.00392 0.00064
38 3PZ 0.01000 0.00868 -0.00392 -0.00868 0.01483
11 12 13 14 15
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.16920 0.16920 0.21376 0.41510 0.41510
1 1 Si 1S 0.00000 0.00000 0.04916 0.00000 0.00000
2 2S 0.00000 0.00000 -0.21026 0.00000 0.00000
3 3S 0.00000 0.00000 0.42138 0.00000 0.00000
4 4S 0.00000 0.00000 2.69987 0.00000 0.00000
5 5PX 0.00000 -0.08222 0.00000 0.00000 0.00000
6 5PY -0.08222 0.00000 0.00000 0.00000 -0.22520
7 5PZ 0.00000 0.00000 0.00000 -0.22520 0.00000
8 6PX 0.00000 0.13764 0.00000 0.00000 0.00000
9 6PY 0.13764 0.00000 0.00000 0.00000 0.99738
10 6PZ 0.00000 0.00000 0.00000 0.99738 0.00000
11 7PX 0.00000 1.68279 0.00000 0.00000 0.00000
12 7PY 1.68279 0.00000 0.00000 0.00000 -0.39127
13 7PZ 0.00000 0.00000 0.00000 -0.39127 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.09711 0.00000 0.00000 0.00000 0.22145
16 8D-1 0.00000 -0.09711 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.22145 0.00000
19 2 H 1S -0.08999 -0.08999 -0.03340 0.18155 0.18155
20 2S -0.83749 -0.83749 -1.15639 -0.56036 -0.56036
21 3PX 0.00064 0.01483 -0.00002 -0.00392 -0.00392
22 3PY 0.01483 0.00064 -0.00002 -0.00392 0.00777
23 3PZ 0.00064 0.00064 -0.00002 0.00777 -0.00392
24 3 H 1S 0.08999 0.08999 -0.03340 0.18155 -0.18155
25 2S 0.83749 0.83749 -1.15639 -0.56036 0.56036
26 3PX 0.00064 0.01483 0.00002 0.00392 -0.00392
27 3PY 0.01483 0.00064 0.00002 0.00392 0.00777
28 3PZ -0.00064 -0.00064 -0.00002 0.00777 0.00392
29 4 H 1S -0.08999 0.08999 -0.03340 -0.18155 0.18155
30 2S -0.83749 0.83749 -1.15639 0.56036 -0.56036
31 3PX -0.00064 0.01483 0.00002 -0.00392 0.00392
32 3PY 0.01483 -0.00064 -0.00002 0.00392 0.00777
33 3PZ -0.00064 0.00064 0.00002 0.00777 0.00392
34 5 H 1S 0.08999 -0.08999 -0.03340 -0.18155 -0.18155
35 2S 0.83749 -0.83749 -1.15639 0.56036 0.56036
36 3PX -0.00064 0.01483 -0.00002 0.00392 0.00392
37 3PY 0.01483 -0.00064 0.00002 -0.00392 0.00777
38 3PZ 0.00064 -0.00064 0.00002 0.00777 -0.00392
16 17 18 19 20
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
Eigenvalues -- 0.41510 0.50930 0.50930 0.52318 0.61222
1 1 Si 1S 0.00000 0.00000 0.00000 -0.05573 0.00000
2 2S 0.00000 0.00000 0.00000 -0.37236 0.00000
3 3S 0.00000 0.00000 0.00000 -1.78428 0.00000
4 4S 0.00000 0.00000 0.00000 4.44912 0.00000
5 5PX -0.22520 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.16316
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.99738 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.65727
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.39127 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 1.89229
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.94063 -0.12436 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.93980
16 8D-1 0.22145 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.12436 0.94063 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.18155 0.00000 0.00000 -0.36175 0.18331
20 2S -0.56036 0.00000 0.00000 -0.78558 -1.15277
21 3PX 0.00777 -0.01381 0.03339 0.00748 0.04109
22 3PY -0.00392 -0.02201 -0.02865 0.00748 0.01431
23 3PZ -0.00392 0.03582 -0.00474 0.00748 0.04109
24 3 H 1S -0.18155 0.00000 0.00000 -0.36175 -0.18331
25 2S 0.56036 0.00000 0.00000 -0.78558 1.15277
26 3PX 0.00777 0.01381 -0.03339 -0.00748 0.04109
27 3PY -0.00392 0.02201 0.02865 -0.00748 0.01431
28 3PZ 0.00392 0.03582 -0.00474 0.00748 -0.04109
29 4 H 1S -0.18155 0.00000 0.00000 -0.36175 0.18331
30 2S 0.56036 0.00000 0.00000 -0.78558 -1.15277
31 3PX 0.00777 0.01381 -0.03339 -0.00748 -0.04109
32 3PY 0.00392 -0.02201 -0.02865 0.00748 0.01431
33 3PZ -0.00392 -0.03582 0.00474 -0.00748 -0.04109
34 5 H 1S 0.18155 0.00000 0.00000 -0.36175 -0.18331
35 2S -0.56036 0.00000 0.00000 -0.78558 1.15277
36 3PX 0.00777 -0.01381 0.03339 0.00748 -0.04109
37 3PY 0.00392 0.02201 0.02865 -0.00748 0.01431
38 3PZ 0.00392 -0.03582 0.00474 -0.00748 0.04109
21 22 23 24 25
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.61222 0.61222 0.78088 1.12933 1.12933
1 1 Si 1S 0.00000 0.00000 -0.08024 0.00000 0.00000
2 2S 0.00000 0.00000 -0.17522 0.00000 0.00000
3 3S 0.00000 0.00000 -1.81437 0.00000 0.00000
4 4S 0.00000 0.00000 4.79499 0.00000 0.00000
5 5PX 0.00000 0.16316 0.00000 -0.13431 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.13431
7 5PZ 0.16316 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.65727 0.00000 0.48843 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.48843
10 6PZ -0.65727 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 1.89229 0.00000 0.02146 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.02146
13 7PZ 1.89229 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.91167
16 8D-1 0.00000 0.93980 0.00000 0.91167 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.93980 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.18331 0.18331 0.58222 -0.73041 -0.73041
20 2S -1.15277 -1.15277 -1.53889 0.36153 0.36153
21 3PX 0.04109 0.01431 0.02444 -0.06397 -0.03272
22 3PY 0.04109 0.04109 0.02444 -0.03272 -0.06397
23 3PZ 0.01431 0.04109 0.02444 -0.03272 -0.03272
24 3 H 1S 0.18331 -0.18331 0.58222 0.73041 0.73041
25 2S -1.15277 1.15277 -1.53889 -0.36153 -0.36153
26 3PX -0.04109 0.01431 -0.02444 -0.06397 -0.03272
27 3PY -0.04109 0.04109 -0.02444 -0.03272 -0.06397
28 3PZ 0.01431 -0.04109 0.02444 0.03272 0.03272
29 4 H 1S -0.18331 -0.18331 0.58222 0.73041 -0.73041
30 2S 1.15277 1.15277 -1.53889 -0.36153 0.36153
31 3PX 0.04109 0.01431 -0.02444 -0.06397 0.03272
32 3PY -0.04109 -0.04109 0.02444 0.03272 -0.06397
33 3PZ 0.01431 0.04109 -0.02444 -0.03272 0.03272
34 5 H 1S -0.18331 0.18331 0.58222 -0.73041 0.73041
35 2S 1.15277 -1.15277 -1.53889 0.36153 -0.36153
36 3PX -0.04109 0.01431 0.02444 -0.06397 0.03272
37 3PY 0.04109 -0.04109 -0.02444 0.03272 -0.06397
38 3PZ 0.01431 -0.04109 -0.02444 0.03272 -0.03272
26 27 28 29 30
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
Eigenvalues -- 1.12933 1.48235 1.48235 1.48235 1.77174
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.01953
7 5PZ -0.13431 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00581
10 6PZ 0.48843 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.30923
13 7PZ 0.02146 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.53484
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.91167 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.73041 0.00000 0.00000 0.00000 -0.14028
20 2S 0.36153 0.00000 0.00000 0.00000 0.10958
21 3PX -0.03272 0.00000 0.35431 0.35431 -0.17643
22 3PY -0.03272 0.35431 -0.35431 0.00000 0.49947
23 3PZ -0.06397 -0.35431 0.00000 -0.35431 -0.17643
24 3 H 1S -0.73041 0.00000 0.00000 0.00000 0.14028
25 2S 0.36153 0.00000 0.00000 0.00000 -0.10958
26 3PX 0.03272 0.00000 -0.35431 0.35431 -0.17643
27 3PY 0.03272 0.35431 0.35431 0.00000 0.49947
28 3PZ -0.06397 0.35431 0.00000 0.35431 0.17643
29 4 H 1S 0.73041 0.00000 0.00000 0.00000 -0.14028
30 2S -0.36153 0.00000 0.00000 0.00000 0.10958
31 3PX -0.03272 0.00000 0.35431 -0.35431 0.17643
32 3PY 0.03272 -0.35431 0.35431 0.00000 0.49947
33 3PZ -0.06397 -0.35431 0.00000 0.35431 0.17643
34 5 H 1S 0.73041 0.00000 0.00000 0.00000 0.14028
35 2S -0.36153 0.00000 0.00000 0.00000 -0.10958
36 3PX 0.03272 0.00000 -0.35431 -0.35431 0.17643
37 3PY -0.03272 -0.35431 -0.35431 0.00000 0.49947
38 3PZ -0.06397 0.35431 0.00000 -0.35431 -0.17643
31 32 33 34 35
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.77174 1.77174 1.97542 1.97542 2.10130
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.04409
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06890
3 3S 0.00000 0.00000 0.00000 0.00000 0.81088
4 4S 0.00000 0.00000 0.00000 0.00000 1.06930
5 5PX 0.01953 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.01953 0.00000 0.00000 0.00000
8 6PX 0.00581 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00581 0.00000 0.00000 0.00000
11 7PX -0.30923 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.30923 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.56623 0.45239 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.53484 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.45239 0.56623 0.00000
18 8D-2 0.00000 0.53484 0.00000 0.00000 0.00000
19 2 H 1S -0.14028 -0.14028 0.00000 0.00000 -0.09551
20 2S 0.10958 0.10958 0.00000 0.00000 -0.47264
21 3PX 0.49947 -0.17643 0.45190 -0.17688 0.36741
22 3PY -0.17643 -0.17643 -0.07276 0.47980 0.36741
23 3PZ -0.17643 0.49947 -0.37914 -0.30292 0.36741
24 3 H 1S 0.14028 -0.14028 0.00000 0.00000 -0.09551
25 2S -0.10958 0.10958 0.00000 0.00000 -0.47264
26 3PX 0.49947 0.17643 -0.45190 0.17688 -0.36741
27 3PY -0.17643 0.17643 0.07276 -0.47980 -0.36741
28 3PZ 0.17643 0.49947 -0.37914 -0.30292 0.36741
29 4 H 1S 0.14028 0.14028 0.00000 0.00000 -0.09551
30 2S -0.10958 -0.10958 0.00000 0.00000 -0.47264
31 3PX 0.49947 -0.17643 -0.45190 0.17688 -0.36741
32 3PY 0.17643 0.17643 -0.07276 0.47980 0.36741
33 3PZ -0.17643 0.49947 0.37914 0.30292 -0.36741
34 5 H 1S -0.14028 0.14028 0.00000 0.00000 -0.09551
35 2S 0.10958 -0.10958 0.00000 0.00000 -0.47264
36 3PX 0.49947 0.17643 0.45190 -0.17688 0.36741
37 3PY 0.17643 -0.17643 0.07276 -0.47980 -0.36741
38 3PZ 0.17643 0.49947 0.37914 0.30292 -0.36741
36 37 38
(T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.26400 2.26400 2.26400
1 1 Si 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.19242
6 5PY -0.19242 0.00000 0.00000
7 5PZ 0.00000 -0.19242 0.00000
8 6PX 0.00000 0.00000 1.19004
9 6PY 1.19004 0.00000 0.00000
10 6PZ 0.00000 1.19004 0.00000
11 7PX 0.00000 0.00000 0.54176
12 7PY 0.54176 0.00000 0.00000
13 7PZ 0.00000 0.54176 0.00000
14 8D 0 0.00000 0.00000 0.00000
15 8D+1 1.02288 0.00000 0.00000
16 8D-1 0.00000 0.00000 1.02288
17 8D+2 0.00000 0.00000 0.00000
18 8D-2 0.00000 1.02288 0.00000
19 2 H 1S -0.40168 -0.40168 -0.40168
20 2S -0.51193 -0.51193 -0.51193
21 3PX 0.44084 0.44084 0.37441
22 3PY 0.37441 0.44084 0.44084
23 3PZ 0.44084 0.37441 0.44084
24 3 H 1S 0.40168 -0.40168 0.40168
25 2S 0.51193 -0.51193 0.51193
26 3PX 0.44084 -0.44084 0.37441
27 3PY 0.37441 -0.44084 0.44084
28 3PZ -0.44084 0.37441 -0.44084
29 4 H 1S -0.40168 0.40168 0.40168
30 2S -0.51193 0.51193 0.51193
31 3PX -0.44084 0.44084 0.37441
32 3PY 0.37441 -0.44084 -0.44084
33 3PZ -0.44084 0.37441 0.44084
34 5 H 1S 0.40168 0.40168 -0.40168
35 2S 0.51193 0.51193 -0.51193
36 3PX -0.44084 -0.44084 0.37441
37 3PY 0.37441 0.44084 -0.44084
38 3PZ 0.44084 0.37441 -0.44084
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07484
2 2S -0.28899 1.11725
3 3S 0.01436 -0.05643 0.16850
4 4S 0.01910 -0.07898 0.09678 0.05756
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01433
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03483
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02763
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01462
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482
20 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133
21 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028
22 3PY -0.00055 0.00231 -0.00409 -0.00239 0.00105
23 3PZ -0.00055 0.00231 -0.00409 -0.00239 0.00105
24 3 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482
25 2S 0.00188 -0.00721 0.02196 0.01261 0.02133
26 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028
27 3PY 0.00055 -0.00231 0.00409 0.00239 0.00105
28 3PZ -0.00055 0.00231 -0.00409 -0.00239 -0.00105
29 4 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482
30 2S 0.00188 -0.00721 0.02196 0.01261 0.02133
31 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028
32 3PY -0.00055 0.00231 -0.00409 -0.00239 -0.00105
33 3PZ 0.00055 -0.00231 0.00409 0.00239 0.00105
34 5 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482
35 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133
36 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028
37 3PY 0.00055 -0.00231 0.00409 0.00239 -0.00105
38 3PZ 0.00055 -0.00231 0.00409 0.00239 -0.00105
6 7 8 9 10
6 5PY 1.01433
7 5PZ 0.00000 1.01433
8 6PX 0.00000 0.00000 0.11245
9 6PY -0.03483 0.00000 0.00000 0.11245
10 6PZ 0.00000 -0.03483 0.00000 0.00000 0.11245
11 7PX 0.00000 0.00000 0.05065 0.00000 0.00000
12 7PY -0.02763 0.00000 0.00000 0.05065 0.00000
13 7PZ 0.00000 -0.02763 0.00000 0.00000 0.05065
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.01462 0.00000 0.00000 0.03042 0.00000
16 8D-1 0.00000 0.00000 0.03042 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 -0.01462 0.00000 0.00000 0.03042
19 2 H 1S -0.03482 -0.03482 0.07441 0.07441 0.07441
20 2S -0.02133 -0.02133 0.04621 0.04621 0.04621
21 3PX 0.00105 0.00105 -0.00132 -0.00291 -0.00291
22 3PY 0.00028 0.00105 -0.00291 -0.00132 -0.00291
23 3PZ 0.00105 0.00028 -0.00291 -0.00291 -0.00132
24 3 H 1S 0.03482 -0.03482 -0.07441 -0.07441 0.07441
25 2S 0.02133 -0.02133 -0.04621 -0.04621 0.04621
26 3PX 0.00105 -0.00105 -0.00132 -0.00291 0.00291
27 3PY 0.00028 -0.00105 -0.00291 -0.00132 0.00291
28 3PZ -0.00105 0.00028 0.00291 0.00291 -0.00132
29 4 H 1S -0.03482 0.03482 -0.07441 0.07441 -0.07441
30 2S -0.02133 0.02133 -0.04621 0.04621 -0.04621
31 3PX -0.00105 0.00105 -0.00132 0.00291 -0.00291
32 3PY 0.00028 -0.00105 0.00291 -0.00132 0.00291
33 3PZ -0.00105 0.00028 -0.00291 0.00291 -0.00132
34 5 H 1S 0.03482 0.03482 0.07441 -0.07441 -0.07441
35 2S 0.02133 0.02133 0.04621 -0.04621 -0.04621
36 3PX -0.00105 -0.00105 -0.00132 0.00291 0.00291
37 3PY 0.00028 0.00105 0.00291 -0.00132 -0.00291
38 3PZ 0.00105 0.00028 0.00291 -0.00291 -0.00132
11 12 13 14 15
11 7PX 0.02296
12 7PY 0.00000 0.02296
13 7PZ 0.00000 0.00000 0.02296
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.01376 0.00000 0.00000 0.00826
16 8D-1 0.01376 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.01376 0.00000 0.00000
19 2 H 1S 0.03366 0.03366 0.03366 0.00000 0.02019
20 2S 0.02090 0.02090 0.02090 0.00000 0.01254
21 3PX -0.00059 -0.00131 -0.00131 0.00000 -0.00079
22 3PY -0.00131 -0.00059 -0.00131 0.00000 -0.00036
23 3PZ -0.00131 -0.00131 -0.00059 0.00000 -0.00079
24 3 H 1S -0.03366 -0.03366 0.03366 0.00000 -0.02019
25 2S -0.02090 -0.02090 0.02090 0.00000 -0.01254
26 3PX -0.00059 -0.00131 0.00131 0.00000 -0.00079
27 3PY -0.00131 -0.00059 0.00131 0.00000 -0.00036
28 3PZ 0.00131 0.00131 -0.00059 0.00000 0.00079
29 4 H 1S -0.03366 0.03366 -0.03366 0.00000 0.02019
30 2S -0.02090 0.02090 -0.02090 0.00000 0.01254
31 3PX -0.00059 0.00131 -0.00131 0.00000 0.00079
32 3PY 0.00131 -0.00059 0.00131 0.00000 -0.00036
33 3PZ -0.00131 0.00131 -0.00059 0.00000 0.00079
34 5 H 1S 0.03366 -0.03366 -0.03366 0.00000 -0.02019
35 2S 0.02090 -0.02090 -0.02090 0.00000 -0.01254
36 3PX -0.00059 0.00131 0.00131 0.00000 0.00079
37 3PY 0.00131 -0.00059 -0.00131 0.00000 -0.00036
38 3PZ 0.00131 -0.00131 -0.00059 0.00000 -0.00079
16 17 18 19 20
16 8D-1 0.00826
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00826
19 2 H 1S 0.02019 0.00000 0.02019 0.17852
20 2S 0.01254 0.00000 0.01254 0.10126 0.05997
21 3PX -0.00036 0.00000 -0.00079 -0.00647 -0.00347
22 3PY -0.00079 0.00000 -0.00079 -0.00647 -0.00347
23 3PZ -0.00079 0.00000 -0.00036 -0.00647 -0.00347
24 3 H 1S -0.02019 0.00000 0.02019 -0.01896 -0.02137
25 2S -0.01254 0.00000 0.01254 -0.02137 -0.01617
26 3PX -0.00036 0.00000 0.00079 0.00087 -0.00001
27 3PY -0.00079 0.00000 0.00079 0.00087 -0.00001
28 3PZ 0.00079 0.00000 -0.00036 0.00124 0.00132
29 4 H 1S -0.02019 0.00000 -0.02019 -0.01896 -0.02137
30 2S -0.01254 0.00000 -0.01254 -0.02137 -0.01617
31 3PX -0.00036 0.00000 -0.00079 0.00087 -0.00001
32 3PY 0.00079 0.00000 0.00079 0.00124 0.00132
33 3PZ -0.00079 0.00000 -0.00036 0.00087 -0.00001
34 5 H 1S 0.02019 0.00000 -0.02019 -0.01896 -0.02137
35 2S 0.01254 0.00000 -0.01254 -0.02137 -0.01617
36 3PX -0.00036 0.00000 0.00079 0.00124 0.00132
37 3PY 0.00079 0.00000 -0.00079 0.00087 -0.00001
38 3PZ 0.00079 0.00000 -0.00036 0.00087 -0.00001
21 22 23 24 25
21 3PX 0.00027
22 3PY 0.00024 0.00027
23 3PZ 0.00024 0.00024 0.00027
24 3 H 1S -0.00087 -0.00087 0.00124 0.17852
25 2S 0.00001 0.00001 0.00132 0.10126 0.05997
26 3PX -0.00008 -0.00011 -0.00002 0.00647 0.00347
27 3PY -0.00011 -0.00008 -0.00002 0.00647 0.00347
28 3PZ 0.00002 0.00002 -0.00004 -0.00647 -0.00347
29 4 H 1S -0.00087 0.00124 -0.00087 -0.01896 -0.02137
30 2S 0.00001 0.00132 0.00001 -0.02137 -0.01617
31 3PX -0.00008 -0.00002 -0.00011 -0.00124 -0.00132
32 3PY 0.00002 -0.00004 0.00002 -0.00087 0.00001
33 3PZ -0.00011 -0.00002 -0.00008 0.00087 -0.00001
34 5 H 1S 0.00124 -0.00087 -0.00087 -0.01896 -0.02137
35 2S 0.00132 0.00001 0.00001 -0.02137 -0.01617
36 3PX -0.00004 0.00002 0.00002 -0.00087 0.00001
37 3PY -0.00002 -0.00008 -0.00011 -0.00124 -0.00132
38 3PZ -0.00002 -0.00011 -0.00008 0.00087 -0.00001
26 27 28 29 30
26 3PX 0.00027
27 3PY 0.00024 0.00027
28 3PZ -0.00024 -0.00024 0.00027
29 4 H 1S -0.00124 0.00087 -0.00087 0.17852
30 2S -0.00132 -0.00001 0.00001 0.10126 0.05997
31 3PX -0.00004 0.00002 -0.00002 0.00647 0.00347
32 3PY -0.00002 -0.00008 0.00011 -0.00647 -0.00347
33 3PZ 0.00002 0.00011 -0.00008 0.00647 0.00347
34 5 H 1S 0.00087 -0.00124 -0.00087 -0.01896 -0.02137
35 2S -0.00001 -0.00132 0.00001 -0.02137 -0.01617
36 3PX -0.00008 -0.00002 0.00011 -0.00087 0.00001
37 3PY 0.00002 -0.00004 -0.00002 0.00087 -0.00001
38 3PZ 0.00011 0.00002 -0.00008 -0.00124 -0.00132
31 32 33 34 35
31 3PX 0.00027
32 3PY -0.00024 0.00027
33 3PZ 0.00024 -0.00024 0.00027
34 5 H 1S 0.00087 -0.00087 -0.00124 0.17852
35 2S -0.00001 0.00001 -0.00132 0.10126 0.05997
36 3PX -0.00008 0.00011 -0.00002 -0.00647 -0.00347
37 3PY 0.00011 -0.00008 0.00002 0.00647 0.00347
38 3PZ 0.00002 -0.00002 -0.00004 0.00647 0.00347
36 37 38
36 3PX 0.00027
37 3PY -0.00024 0.00027
38 3PZ -0.00024 0.00024 0.00027
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07484
2 2S -0.28899 1.11725
3 3S 0.01436 -0.05643 0.16850
4 4S 0.01910 -0.07898 0.09678 0.05756
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01433
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03483
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02763
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01462
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482
20 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133
21 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028
22 3PY -0.00055 0.00231 -0.00409 -0.00239 0.00105
23 3PZ -0.00055 0.00231 -0.00409 -0.00239 0.00105
24 3 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482
25 2S 0.00188 -0.00721 0.02196 0.01261 0.02133
26 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028
27 3PY 0.00055 -0.00231 0.00409 0.00239 0.00105
28 3PZ -0.00055 0.00231 -0.00409 -0.00239 -0.00105
29 4 H 1S 0.00987 -0.04004 0.07130 0.04164 0.03482
30 2S 0.00188 -0.00721 0.02196 0.01261 0.02133
31 3PX 0.00055 -0.00231 0.00409 0.00239 0.00028
32 3PY -0.00055 0.00231 -0.00409 -0.00239 -0.00105
33 3PZ 0.00055 -0.00231 0.00409 0.00239 0.00105
34 5 H 1S 0.00987 -0.04004 0.07130 0.04164 -0.03482
35 2S 0.00188 -0.00721 0.02196 0.01261 -0.02133
36 3PX -0.00055 0.00231 -0.00409 -0.00239 0.00028
37 3PY 0.00055 -0.00231 0.00409 0.00239 -0.00105
38 3PZ 0.00055 -0.00231 0.00409 0.00239 -0.00105
6 7 8 9 10
6 5PY 1.01433
7 5PZ 0.00000 1.01433
8 6PX 0.00000 0.00000 0.11245
9 6PY -0.03483 0.00000 0.00000 0.11245
10 6PZ 0.00000 -0.03483 0.00000 0.00000 0.11245
11 7PX 0.00000 0.00000 0.05065 0.00000 0.00000
12 7PY -0.02763 0.00000 0.00000 0.05065 0.00000
13 7PZ 0.00000 -0.02763 0.00000 0.00000 0.05065
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.01462 0.00000 0.00000 0.03042 0.00000
16 8D-1 0.00000 0.00000 0.03042 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 -0.01462 0.00000 0.00000 0.03042
19 2 H 1S -0.03482 -0.03482 0.07441 0.07441 0.07441
20 2S -0.02133 -0.02133 0.04621 0.04621 0.04621
21 3PX 0.00105 0.00105 -0.00132 -0.00291 -0.00291
22 3PY 0.00028 0.00105 -0.00291 -0.00132 -0.00291
23 3PZ 0.00105 0.00028 -0.00291 -0.00291 -0.00132
24 3 H 1S 0.03482 -0.03482 -0.07441 -0.07441 0.07441
25 2S 0.02133 -0.02133 -0.04621 -0.04621 0.04621
26 3PX 0.00105 -0.00105 -0.00132 -0.00291 0.00291
27 3PY 0.00028 -0.00105 -0.00291 -0.00132 0.00291
28 3PZ -0.00105 0.00028 0.00291 0.00291 -0.00132
29 4 H 1S -0.03482 0.03482 -0.07441 0.07441 -0.07441
30 2S -0.02133 0.02133 -0.04621 0.04621 -0.04621
31 3PX -0.00105 0.00105 -0.00132 0.00291 -0.00291
32 3PY 0.00028 -0.00105 0.00291 -0.00132 0.00291
33 3PZ -0.00105 0.00028 -0.00291 0.00291 -0.00132
34 5 H 1S 0.03482 0.03482 0.07441 -0.07441 -0.07441
35 2S 0.02133 0.02133 0.04621 -0.04621 -0.04621
36 3PX -0.00105 -0.00105 -0.00132 0.00291 0.00291
37 3PY 0.00028 0.00105 0.00291 -0.00132 -0.00291
38 3PZ 0.00105 0.00028 0.00291 -0.00291 -0.00132
11 12 13 14 15
11 7PX 0.02296
12 7PY 0.00000 0.02296
13 7PZ 0.00000 0.00000 0.02296
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.01376 0.00000 0.00000 0.00826
16 8D-1 0.01376 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.01376 0.00000 0.00000
19 2 H 1S 0.03366 0.03366 0.03366 0.00000 0.02019
20 2S 0.02090 0.02090 0.02090 0.00000 0.01254
21 3PX -0.00059 -0.00131 -0.00131 0.00000 -0.00079
22 3PY -0.00131 -0.00059 -0.00131 0.00000 -0.00036
23 3PZ -0.00131 -0.00131 -0.00059 0.00000 -0.00079
24 3 H 1S -0.03366 -0.03366 0.03366 0.00000 -0.02019
25 2S -0.02090 -0.02090 0.02090 0.00000 -0.01254
26 3PX -0.00059 -0.00131 0.00131 0.00000 -0.00079
27 3PY -0.00131 -0.00059 0.00131 0.00000 -0.00036
28 3PZ 0.00131 0.00131 -0.00059 0.00000 0.00079
29 4 H 1S -0.03366 0.03366 -0.03366 0.00000 0.02019
30 2S -0.02090 0.02090 -0.02090 0.00000 0.01254
31 3PX -0.00059 0.00131 -0.00131 0.00000 0.00079
32 3PY 0.00131 -0.00059 0.00131 0.00000 -0.00036
33 3PZ -0.00131 0.00131 -0.00059 0.00000 0.00079
34 5 H 1S 0.03366 -0.03366 -0.03366 0.00000 -0.02019
35 2S 0.02090 -0.02090 -0.02090 0.00000 -0.01254
36 3PX -0.00059 0.00131 0.00131 0.00000 0.00079
37 3PY 0.00131 -0.00059 -0.00131 0.00000 -0.00036
38 3PZ 0.00131 -0.00131 -0.00059 0.00000 -0.00079
16 17 18 19 20
16 8D-1 0.00826
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00826
19 2 H 1S 0.02019 0.00000 0.02019 0.17852
20 2S 0.01254 0.00000 0.01254 0.10126 0.05997
21 3PX -0.00036 0.00000 -0.00079 -0.00647 -0.00347
22 3PY -0.00079 0.00000 -0.00079 -0.00647 -0.00347
23 3PZ -0.00079 0.00000 -0.00036 -0.00647 -0.00347
24 3 H 1S -0.02019 0.00000 0.02019 -0.01896 -0.02137
25 2S -0.01254 0.00000 0.01254 -0.02137 -0.01617
26 3PX -0.00036 0.00000 0.00079 0.00087 -0.00001
27 3PY -0.00079 0.00000 0.00079 0.00087 -0.00001
28 3PZ 0.00079 0.00000 -0.00036 0.00124 0.00132
29 4 H 1S -0.02019 0.00000 -0.02019 -0.01896 -0.02137
30 2S -0.01254 0.00000 -0.01254 -0.02137 -0.01617
31 3PX -0.00036 0.00000 -0.00079 0.00087 -0.00001
32 3PY 0.00079 0.00000 0.00079 0.00124 0.00132
33 3PZ -0.00079 0.00000 -0.00036 0.00087 -0.00001
34 5 H 1S 0.02019 0.00000 -0.02019 -0.01896 -0.02137
35 2S 0.01254 0.00000 -0.01254 -0.02137 -0.01617
36 3PX -0.00036 0.00000 0.00079 0.00124 0.00132
37 3PY 0.00079 0.00000 -0.00079 0.00087 -0.00001
38 3PZ 0.00079 0.00000 -0.00036 0.00087 -0.00001
21 22 23 24 25
21 3PX 0.00027
22 3PY 0.00024 0.00027
23 3PZ 0.00024 0.00024 0.00027
24 3 H 1S -0.00087 -0.00087 0.00124 0.17852
25 2S 0.00001 0.00001 0.00132 0.10126 0.05997
26 3PX -0.00008 -0.00011 -0.00002 0.00647 0.00347
27 3PY -0.00011 -0.00008 -0.00002 0.00647 0.00347
28 3PZ 0.00002 0.00002 -0.00004 -0.00647 -0.00347
29 4 H 1S -0.00087 0.00124 -0.00087 -0.01896 -0.02137
30 2S 0.00001 0.00132 0.00001 -0.02137 -0.01617
31 3PX -0.00008 -0.00002 -0.00011 -0.00124 -0.00132
32 3PY 0.00002 -0.00004 0.00002 -0.00087 0.00001
33 3PZ -0.00011 -0.00002 -0.00008 0.00087 -0.00001
34 5 H 1S 0.00124 -0.00087 -0.00087 -0.01896 -0.02137
35 2S 0.00132 0.00001 0.00001 -0.02137 -0.01617
36 3PX -0.00004 0.00002 0.00002 -0.00087 0.00001
37 3PY -0.00002 -0.00008 -0.00011 -0.00124 -0.00132
38 3PZ -0.00002 -0.00011 -0.00008 0.00087 -0.00001
26 27 28 29 30
26 3PX 0.00027
27 3PY 0.00024 0.00027
28 3PZ -0.00024 -0.00024 0.00027
29 4 H 1S -0.00124 0.00087 -0.00087 0.17852
30 2S -0.00132 -0.00001 0.00001 0.10126 0.05997
31 3PX -0.00004 0.00002 -0.00002 0.00647 0.00347
32 3PY -0.00002 -0.00008 0.00011 -0.00647 -0.00347
33 3PZ 0.00002 0.00011 -0.00008 0.00647 0.00347
34 5 H 1S 0.00087 -0.00124 -0.00087 -0.01896 -0.02137
35 2S -0.00001 -0.00132 0.00001 -0.02137 -0.01617
36 3PX -0.00008 -0.00002 0.00011 -0.00087 0.00001
37 3PY 0.00002 -0.00004 -0.00002 0.00087 -0.00001
38 3PZ 0.00011 0.00002 -0.00008 -0.00124 -0.00132
31 32 33 34 35
31 3PX 0.00027
32 3PY -0.00024 0.00027
33 3PZ 0.00024 -0.00024 0.00027
34 5 H 1S 0.00087 -0.00087 -0.00124 0.17852
35 2S -0.00001 0.00001 -0.00132 0.10126 0.05997
36 3PX -0.00008 0.00011 -0.00002 -0.00647 -0.00347
37 3PY 0.00011 -0.00008 0.00002 0.00647 0.00347
38 3PZ 0.00002 -0.00002 -0.00004 0.00647 0.00347
36 37 38
36 3PX 0.00027
37 3PY -0.00024 0.00027
38 3PZ -0.00024 0.00024 0.00027
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.14968
2 2S -0.15066 2.23449
3 3S -0.00083 -0.02090 0.33699
4 4S 0.00137 -0.04192 0.16517 0.11512
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02867
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02044
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00445
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151
20 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115
21 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001
22 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005
23 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005
24 3 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151
25 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115
26 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001
27 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005
28 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005
29 4 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151
30 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115
31 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001
32 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005
33 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005
34 5 H 1S 0.00006 -0.00266 0.03747 0.02708 -0.00151
35 2S 0.00006 -0.00188 0.02182 0.01645 -0.00115
36 3PX 0.00000 -0.00012 0.00117 0.00039 -0.00001
37 3PY 0.00000 -0.00012 0.00117 0.00039 -0.00005
38 3PZ 0.00000 -0.00012 0.00117 0.00039 -0.00005
6 7 8 9 10
6 5PY 2.02867
7 5PZ 0.00000 2.02867
8 6PX 0.00000 0.00000 0.22490
9 6PY -0.02044 0.00000 0.00000 0.22490
10 6PZ 0.00000 -0.02044 0.00000 0.00000 0.22490
11 7PX 0.00000 0.00000 0.06434 0.00000 0.00000
12 7PY -0.00445 0.00000 0.00000 0.06434 0.00000
13 7PZ 0.00000 -0.00445 0.00000 0.00000 0.06434
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414
20 2S -0.00115 -0.00115 0.02052 0.02052 0.02052
21 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095
22 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095
23 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004
24 3 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414
25 2S -0.00115 -0.00115 0.02052 0.02052 0.02052
26 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095
27 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095
28 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004
29 4 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414
30 2S -0.00115 -0.00115 0.02052 0.02052 0.02052
31 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095
32 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095
33 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004
34 5 H 1S -0.00151 -0.00151 0.03414 0.03414 0.03414
35 2S -0.00115 -0.00115 0.02052 0.02052 0.02052
36 3PX -0.00005 -0.00005 0.00004 0.00095 0.00095
37 3PY -0.00001 -0.00005 0.00095 0.00004 0.00095
38 3PZ -0.00005 -0.00001 0.00095 0.00095 0.00004
11 12 13 14 15
11 7PX 0.04592
12 7PY 0.00000 0.04592
13 7PZ 0.00000 0.00000 0.04592
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01651
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086
20 2S 0.01529 0.01529 0.01529 0.00000 0.00311
21 3PX -0.00011 0.00018 0.00018 0.00000 0.00001
22 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014
23 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001
24 3 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086
25 2S 0.01529 0.01529 0.01529 0.00000 0.00311
26 3PX -0.00011 0.00018 0.00018 0.00000 0.00001
27 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014
28 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001
29 4 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086
30 2S 0.01529 0.01529 0.01529 0.00000 0.00311
31 3PX -0.00011 0.00018 0.00018 0.00000 0.00001
32 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014
33 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001
34 5 H 1S 0.01776 0.01776 0.01776 0.00000 0.01086
35 2S 0.01529 0.01529 0.01529 0.00000 0.00311
36 3PX -0.00011 0.00018 0.00018 0.00000 0.00001
37 3PY 0.00018 -0.00011 0.00018 0.00000 0.00014
38 3PZ 0.00018 0.00018 -0.00011 0.00000 0.00001
16 17 18 19 20
16 8D-1 0.01651
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.01651
19 2 H 1S 0.01086 0.00000 0.01086 0.35704
20 2S 0.00311 0.00000 0.00311 0.13870 0.11995
21 3PX 0.00014 0.00000 0.00001 0.00000 0.00000
22 3PY 0.00001 0.00000 0.00001 0.00000 0.00000
23 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000
24 3 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380
25 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903
26 3PX 0.00014 0.00000 0.00001 0.00001 0.00000
27 3PY 0.00001 0.00000 0.00001 0.00001 0.00000
28 3PZ 0.00001 0.00000 0.00014 0.00000 0.00000
29 4 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380
30 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903
31 3PX 0.00014 0.00000 0.00001 0.00001 0.00000
32 3PY 0.00001 0.00000 0.00001 0.00000 0.00000
33 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000
34 5 H 1S 0.01086 0.00000 0.01086 -0.00024 -0.00380
35 2S 0.00311 0.00000 0.00311 -0.00380 -0.00903
36 3PX 0.00014 0.00000 0.00001 0.00000 0.00000
37 3PY 0.00001 0.00000 0.00001 0.00001 0.00000
38 3PZ 0.00001 0.00000 0.00014 0.00001 0.00000
21 22 23 24 25
21 3PX 0.00053
22 3PY 0.00000 0.00053
23 3PZ 0.00000 0.00000 0.00053
24 3 H 1S 0.00001 0.00001 0.00000 0.35704
25 2S 0.00000 0.00000 0.00000 0.13870 0.11995
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 4 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380
30 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
34 5 H 1S 0.00000 0.00001 0.00001 -0.00024 -0.00380
35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903
36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
26 27 28 29 30
26 3PX 0.00053
27 3PY 0.00000 0.00053
28 3PZ 0.00000 0.00000 0.00053
29 4 H 1S 0.00000 0.00001 0.00001 0.35704
30 2S 0.00000 0.00000 0.00000 0.13870 0.11995
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 5 H 1S 0.00001 0.00000 0.00001 -0.00024 -0.00380
35 2S 0.00000 0.00000 0.00000 -0.00380 -0.00903
36 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 3PX 0.00053
32 3PY 0.00000 0.00053
33 3PZ 0.00000 0.00000 0.00053
34 5 H 1S 0.00001 0.00001 0.00000 0.35704
35 2S 0.00000 0.00000 0.00000 0.13870 0.11995
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38
36 3PX 0.00053
37 3PY 0.00000 0.00053
38 3PZ 0.00000 0.00000 0.00053
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00007 1.00003 1.00003 0.00000
2 2S 2.00139 1.00069 1.00069 0.00000
3 3S 0.73159 0.36580 0.36580 0.00000
4 4S 0.41859 0.20929 0.20929 0.00000
5 5PX 1.99272 0.99636 0.99636 0.00000
6 5PY 1.99272 0.99636 0.99636 0.00000
7 5PZ 1.99272 0.99636 0.99636 0.00000
8 6PX 0.49524 0.24762 0.24762 0.00000
9 6PY 0.49524 0.24762 0.24762 0.00000
10 6PZ 0.49524 0.24762 0.24762 0.00000
11 7PX 0.23897 0.11948 0.11948 0.00000
12 7PY 0.23897 0.11948 0.11948 0.00000
13 7PZ 0.23897 0.11948 0.11948 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.07309 0.03655 0.03655 0.00000
16 8D-1 0.07309 0.03655 0.03655 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.07309 0.03655 0.03655 0.00000
19 2 H 1S 0.72941 0.36471 0.36471 0.00000
20 2S 0.36996 0.18498 0.18498 0.00000
21 3PX 0.00424 0.00212 0.00212 0.00000
22 3PY 0.00424 0.00212 0.00212 0.00000
23 3PZ 0.00424 0.00212 0.00212 0.00000
24 3 H 1S 0.72941 0.36471 0.36471 0.00000
25 2S 0.36996 0.18498 0.18498 0.00000
26 3PX 0.00424 0.00212 0.00212 0.00000
27 3PY 0.00424 0.00212 0.00212 0.00000
28 3PZ 0.00424 0.00212 0.00212 0.00000
29 4 H 1S 0.72941 0.36471 0.36471 0.00000
30 2S 0.36996 0.18498 0.18498 0.00000
31 3PX 0.00424 0.00212 0.00212 0.00000
32 3PY 0.00424 0.00212 0.00212 0.00000
33 3PZ 0.00424 0.00212 0.00212 0.00000
34 5 H 1S 0.72941 0.36471 0.36471 0.00000
35 2S 0.36996 0.18498 0.18498 0.00000
36 3PX 0.00424 0.00212 0.00212 0.00000
37 3PY 0.00424 0.00212 0.00212 0.00000
38 3PZ 0.00424 0.00212 0.00212 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 Si 11.925353 0.406581 0.406581 0.406581 0.406581
2 H 0.406581 0.755987 -0.016829 -0.016829 -0.016829
3 H 0.406581 -0.016829 0.755987 -0.016829 -0.016829
4 H 0.406581 -0.016829 -0.016829 0.755987 -0.016829
5 H 0.406581 -0.016829 -0.016829 -0.016829 0.755987
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.448322 0.000000
2 H -0.112081 0.000000
3 H -0.112081 0.000000
4 H -0.112081 0.000000
5 H -0.112081 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>= 69.0353
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.8778 YY= -16.8778 ZZ= -16.8778
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= -1.4443
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -43.4622 YYYY= -43.4622 ZZZZ= -43.4622 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.4146 XXZZ= -14.4146 YYZZ= -14.4146
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.130182261446D+01 E-N=-7.366768376608D+02 KE= 2.912139624883D+02
Symmetry A KE= 2.130946667407D+02
Symmetry B1 KE= 2.603976524923D+01
Symmetry B2 KE= 2.603976524923D+01
Symmetry B3 KE= 2.603976524923D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.781400 92.240049
2 (A1)--O -6.131882 13.243913
3 (T2)--O -4.237805 12.197911
4 (T2)--O -4.237805 12.197911
5 (T2)--O -4.237805 12.197911
6 (A1)--O -0.732667 1.063372
7 (T2)--O -0.484636 0.821971
8 (T2)--O -0.484636 0.821971
9 (T2)--O -0.484636 0.821971
10 (T2)--V 0.169205 0.478527
11 (T2)--V 0.169205 0.478527
12 (T2)--V 0.169205 0.478527
13 (A1)--V 0.213756 1.049942
14 (T2)--V 0.415097 1.294423
15 (T2)--V 0.415097 1.294423
16 (T2)--V 0.415097 1.294423
17 (E)--V 0.509300 0.951576
18 (E)--V 0.509300 0.951576
19 (A1)--V 0.523182 0.957838
20 (T2)--V 0.612220 1.333537
21 (T2)--V 0.612220 1.333537
22 (T2)--V 0.612220 1.333537
23 (A1)--V 0.780880 2.071958
24 (T2)--V 1.129332 2.091133
25 (T2)--V 1.129332 2.091133
26 (T2)--V 1.129332 2.091133
27 (T1)--V 1.482354 1.838496
28 (T1)--V 1.482354 1.838496
29 (T1)--V 1.482354 1.838496
30 (T2)--V 1.771737 2.127880
31 (T2)--V 1.771737 2.127880
32 (T2)--V 1.771737 2.127880
33 (E)--V 1.975422 2.332601
34 (E)--V 1.975422 2.332601
35 (A1)--V 2.101302 2.881269
36 (T2)--V 2.263998 3.171979
37 (T2)--V 2.263998 3.171979
38 (T2)--V 2.263998 3.171979
Total kinetic energy from orbitals= 2.912139624883D+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
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 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
4 Atom 0.000000 0.000000 0.000000
5 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
4 Atom 0.000000 0.000000 0.000000
5 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 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
5 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 Tue Mar 26 00:12:32 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H4Si1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1
,1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1,
1.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-
A1\HF=-291.242888\MP2=-291.3592856\MP3=-291.3841697\PUHF=-291.242888\P
MP2-0=-291.3592856\MP4SDQ=-291.389175\CCSD=-291.3902652\CCSD(T)=-291.3
927061\RMSD=4.076e-09\PG=TD [O(Si1),4C3(H1)]\\@
SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL.
Job cpu time: 0 days 0 hours 0 minutes 18.1 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:12:32 2019.
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