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srDFT_G2/Ref/Molecules/g09/VDZ/Si2.out
Pierre-Francois Loos 6583b8441d VDZ and VTZ
2019-03-26 11:00:25 +01:00

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Entering Gaussian System, Link 0=g09
Input=Si2.inp
Output=Si2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40024.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40025.
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 00:07:12 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
Si
Si 1 R
Variables:
R 2.27043
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 28 28
AtmWgt= 27.9769284 27.9769284
NucSpn= 0 0
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000
AtZNuc= 14.0000000 14.0000000
Leave Link 101 at Tue Mar 26 00:07:12 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 14 0 0.000000 0.000000 2.270428
---------------------------------------------------------------------
Stoichiometry Si2(3)
Framework group D*H[C*(Si.Si)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
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 1.135214
2 14 0 0.000000 0.000000 -1.135214
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069
Leave Link 202 at Tue Mar 26 00:07:12 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: 20 primitive shells out of 100 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872
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 2.145243533872
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 2.145243533872
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 2.145243533872
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 2.145243533872
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 2.145243533872
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 2.145243533872
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.145243533872
0.2750000000D+00 0.1000000000D+01
Atom Si2 Shell 9 S 9 bf 19 - 19 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 10 S 8 bf 20 - 20 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 11 S 8 bf 21 - 21 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.145243533872
0.9243000000D-01 0.1000000000D+01
Atom Si2 Shell 13 P 6 bf 23 - 25 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 14 P 6 bf 26 - 28 0.000000000000 0.000000000000 -2.145243533872
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 Si2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.145243533872
0.8768000000D-01 0.1000000000D+01
Atom Si2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.145243533872
0.2750000000D+00 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 4 symmetry adapted basis functions of B2G symmetry.
There are 4 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 4 symmetry adapted basis functions of B2U symmetry.
There are 4 symmetry adapted basis functions of B3U symmetry.
36 basis functions, 142 primitive gaussians, 38 cartesian basis functions
15 alpha electrons 13 beta electrons
nuclear repulsion energy 45.6824591020 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 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 00:07:13 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 36 RedAO= T EigKep= 1.92D-02 NBF= 9 1 4 4 1 9 4 4
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
Leave Link 302 at Tue Mar 26 00:07:13 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 00:07:13 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= -577.061999085023
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU)
(DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
(SGU) (SGG) (PIG) (PIG) (SGU)
The electronic state of the initial guess is 3-SGG.
Leave Link 401 at Tue Mar 26 00:07:13 2019, MaxMem= 33554432 cpu: 0.1
(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=1111824.
IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
LenX= 33465865 LenY= 33463980
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -577.736418995362
DIIS: error= 3.89D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -577.736418995362 IErMin= 1 ErrMin= 3.89D-02
ErrMax= 3.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-02 BMatP= 3.67D-02
IDIUse=3 WtCom= 6.11D-01 WtEn= 3.89D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.149 Goal= None Shift= 0.000
GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.21D-03 MaxDP=2.94D-02 OVMax= 3.38D-02
Cycle 2 Pass 1 IDiag 1:
E= -577.745484837109 Delta-E= -0.009065841747 Rises=F Damp=T
DIIS: error= 1.97D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -577.745484837109 IErMin= 2 ErrMin= 1.97D-02
ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-03 BMatP= 3.67D-02
IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
Coeff-Com: -0.103D+01 0.203D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.827D+00 0.183D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=2.53D-03 MaxDP=1.71D-02 DE=-9.07D-03 OVMax= 8.38D-03
Cycle 3 Pass 1 IDiag 1:
E= -577.755932174614 Delta-E= -0.010447337505 Rises=F Damp=F
DIIS: error= 3.34D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -577.755932174614 IErMin= 3 ErrMin= 3.34D-03
ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-04 BMatP= 9.65D-03
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
Coeff-Com: -0.466D+00 0.888D+00 0.578D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.450D+00 0.858D+00 0.592D+00
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=4.11D-04 MaxDP=3.75D-03 DE=-1.04D-02 OVMax= 3.20D-03
Cycle 4 Pass 1 IDiag 1:
E= -577.756220522417 Delta-E= -0.000288347803 Rises=F Damp=F
DIIS: error= 1.60D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -577.756220522417 IErMin= 4 ErrMin= 1.60D-03
ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-05 BMatP= 1.98D-04
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02
Coeff-Com: 0.685D-03-0.198D-02-0.915D+00 0.192D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.674D-03-0.195D-02-0.901D+00 0.190D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=4.39D-04 MaxDP=3.74D-03 DE=-2.88D-04 OVMax= 3.63D-03
Cycle 5 Pass 1 IDiag 1:
E= -577.756319009230 Delta-E= -0.000098486813 Rises=F Damp=F
DIIS: error= 7.99D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -577.756319009230 IErMin= 5 ErrMin= 7.99D-05
ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-07 BMatP= 4.73D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01
Coeff: 0.743D-02-0.129D-01 0.139D+00-0.349D+00 0.122D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=4.78D-05 MaxDP=6.13D-04 DE=-9.85D-05 OVMax= 3.28D-04
Cycle 6 Pass 1 IDiag 1:
E= -577.756319568461 Delta-E= -0.000000559231 Rises=F Damp=F
DIIS: error= 2.25D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -577.756319568461 IErMin= 6 ErrMin= 2.25D-05
ErrMax= 2.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 1.88D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01
Coeff: 0.792D-03-0.173D-02-0.122D-01 0.452D-01-0.177D+00 0.114D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=5.13D-06 MaxDP=3.92D-05 DE=-5.59D-07 OVMax= 1.36D-05
Cycle 7 Pass 1 IDiag 1:
E= -577.756319583768 Delta-E= -0.000000015308 Rises=F Damp=F
DIIS: error= 4.24D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -577.756319583768 IErMin= 7 ErrMin= 4.24D-06
ErrMax= 4.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 8.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01
Coeff-Com: 0.101D+01
Coeff: 0.282D-03-0.594D-03-0.389D-02 0.110D-01-0.331D-01 0.178D-01
Coeff: 0.101D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.02D-06 MaxDP=6.86D-06 DE=-1.53D-08 OVMax= 3.79D-06
Cycle 8 Pass 1 IDiag 1:
E= -577.756319584229 Delta-E= -0.000000000461 Rises=F Damp=F
DIIS: error= 1.07D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -577.756319584229 IErMin= 8 ErrMin= 1.07D-06
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 2.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01
Coeff-Com: -0.879D-01 0.116D+01
Coeff: -0.289D-04 0.749D-04 0.142D-02-0.400D-02 0.156D-01-0.856D-01
Coeff: -0.879D-01 0.116D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=3.40D-07 MaxDP=2.75D-06 DE=-4.61D-10 OVMax= 1.82D-06
Cycle 9 Pass 1 IDiag 1:
E= -577.756319584278 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 1.50D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -577.756319584278 IErMin= 9 ErrMin= 1.50D-07
ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 2.21D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01
Coeff-Com: -0.558D-02-0.261D+00 0.125D+01
Coeff: -0.101D-04 0.156D-04-0.313D-03 0.818D-03-0.360D-02 0.232D-01
Coeff: -0.558D-02-0.261D+00 0.125D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=4.18D-08 MaxDP=5.24D-07 DE=-4.87D-11 OVMax= 5.89D-08
Cycle 10 Pass 1 IDiag 1:
E= -577.756319584279 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.68D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -577.756319584279 IErMin=10 ErrMin= 2.68D-08
ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.70D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02
Coeff-Com: 0.342D-03 0.386D-01-0.280D+00 0.124D+01
Coeff: -0.727D-06 0.194D-05 0.401D-04-0.110D-03 0.469D-03-0.304D-02
Coeff: 0.342D-03 0.386D-01-0.280D+00 0.124D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=5.24D-09 MaxDP=4.93D-08 DE=-6.82D-13 OVMax= 4.04D-09
SCF Done: E(ROHF) = -577.756319584 A.U. after 10 cycles
NFock= 10 Conv=0.52D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 5.777324586795D+02 PE=-1.470309101000D+03 EE= 2.691378636340D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Tue Mar 26 00:07:13 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= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 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 2.52D-04
Largest core mixing into a valence orbital is 1.74D-04
Largest valence mixing into a core orbital is 2.65D-04
Largest core mixing into a valence orbital is 1.86D-04
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 15 NBE= 13 NFC= 10 NFV= 0
NROrb= 26 NOA= 5 NOB= 3 NVA= 21 NVB= 23
Singles contribution to E2= -0.1722185105D-02
Leave Link 801 at Tue Mar 26 00:07:14 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= 5 LenV= 33342613
LASXX= 4769 LTotXX= 4769 LenRXX= 10489
LTotAB= 5720 MaxLAS= 55510 LenRXY= 0
NonZer= 15258 LenScr= 720896 LnRSAI= 55510
LnScr1= 720896 LExtra= 0 Total= 1507791
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 3 LenV= 33342613
LASXX= 3118 LTotXX= 3118 LenRXX= 5530
LTotAB= 2412 MaxLAS= 33306 LenRXY= 0
NonZer= 8648 LenScr= 720896 LnRSAI= 33306
LnScr1= 720896 LExtra= 0 Total= 1480628
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.2268135119D-01 E2= -0.2702091408D-01
alpha-beta T2 = 0.6808633282D-01 E2= -0.9867720474D-01
beta-beta T2 = 0.2808177070D-02 E2= -0.4274708498D-02
ANorm= 0.1046690473D+01
E2 = -0.1316950124D+00 EUMP2 = -0.57788801459670D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.57775631958D+03 E(PMP2)= -0.57788801460D+03
Leave Link 804 at Tue Mar 26 00:07:14 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 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=1046801.
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= 666 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= 15 NAA= 10 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
MP4(R+Q)= 0.32210544D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.7677711D-02 conv= 1.00D-05.
RLE energy= -0.1268202670
E3= -0.27166864D-01 EROMP3= -0.57791518146D+03
E4(SDQ)= -0.43797317D-02 ROMP4(SDQ)= -0.57791956119D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12662966 E(Corr)= -577.88294924
NORM(A)= 0.10428775D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.4960561D-01 conv= 1.00D-05.
RLE energy= -0.1352236425
DE(Corr)= -0.15308121 E(CORR)= -577.90940080 Delta=-2.65D-02
NORM(A)= 0.10490071D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 2.7348072D-01 conv= 1.00D-05.
RLE energy= -0.1431803526
DE(Corr)= -0.15529551 E(CORR)= -577.91161510 Delta=-2.21D-03
NORM(A)= 0.10560462D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.9632746D-01 conv= 1.00D-05.
RLE energy= -0.1641154152
DE(Corr)= -0.15768280 E(CORR)= -577.91400238 Delta=-2.39D-03
NORM(A)= 0.10784030D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.0356690D-02 conv= 1.00D-05.
RLE energy= -0.1672560622
DE(Corr)= -0.16360567 E(CORR)= -577.91992526 Delta=-5.92D-03
NORM(A)= 0.10822957D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.7610956D-02 conv= 1.00D-05.
RLE energy= -0.1633282106
DE(Corr)= -0.16444915 E(CORR)= -577.92076873 Delta=-8.43D-04
NORM(A)= 0.10775777D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.3621629D-03 conv= 1.00D-05.
RLE energy= -0.1634536474
DE(Corr)= -0.16339706 E(CORR)= -577.91971665 Delta= 1.05D-03
NORM(A)= 0.10777667D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.9675587D-04 conv= 1.00D-05.
RLE energy= -0.1634306921
DE(Corr)= -0.16343606 E(CORR)= -577.91975564 Delta=-3.90D-05
NORM(A)= 0.10777396D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.1432276D-04 conv= 1.00D-05.
RLE energy= -0.1634283383
DE(Corr)= -0.16342931 E(CORR)= -577.91974890 Delta= 6.74D-06
NORM(A)= 0.10777362D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 3.5723301D-05 conv= 1.00D-05.
RLE energy= -0.1634282334
DE(Corr)= -0.16342833 E(CORR)= -577.91974792 Delta= 9.81D-07
NORM(A)= 0.10777358D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 1.4194573D-05 conv= 1.00D-05.
RLE energy= -0.1634283291
DE(Corr)= -0.16342826 E(CORR)= -577.91974785 Delta= 6.93D-08
NORM(A)= 0.10777360D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 15 NAA= 10 NBB= 3.
Norm of the A-vectors is 4.1704605D-06 conv= 1.00D-05.
RLE energy= -0.1634283375
DE(Corr)= -0.16342833 E(CORR)= -577.91974791 Delta=-6.42D-08
NORM(A)= 0.10777360D+01
CI/CC converged in 12 iterations to DelEn=-6.42D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05
Largest amplitude= 9.62D-02
Time for triples= 4.56 seconds.
T4(CCSD)= -0.75541735D-02
T5(CCSD)= 0.11343635D-03
CCSD(T)= -0.57792718865D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:07:36 2019, MaxMem= 33554432 cpu: 8.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU)
(DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU)
The electronic state is 3-SGG.
Alpha occ. eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615
Alpha occ. eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938
Alpha occ. eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505
Alpha virt. eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917
Alpha virt. eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031
Alpha virt. eigenvalues -- 0.49384 0.49384 0.49997 0.49997 0.57848
Alpha virt. eigenvalues -- 0.57848 0.58309 0.75433 0.78174 0.78174
Alpha virt. eigenvalues -- 1.07181
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -68.80606 -68.80606 -6.15175 -6.15152 -4.25615
1 1 Si 1S 0.70770 0.70771 -0.18730 -0.18725 -0.00082
2 2S -0.00223 -0.00223 0.73004 0.73036 0.00321
3 3S 0.00039 0.00045 0.02063 0.02247 -0.00081
4 4S -0.00019 -0.00043 -0.00659 -0.01369 -0.00011
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00003 -0.00002 -0.00259 -0.00239 0.70317
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00001 -0.00003 -0.00065 -0.00142 0.01258
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00001 0.00013 0.00053 0.00410 -0.00157
14 8D 0 -0.00003 0.00001 -0.00059 0.00033 -0.00037
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 Si 1S 0.70770 -0.70771 -0.18730 0.18725 -0.00082
20 2S -0.00223 0.00223 0.73004 -0.73036 0.00321
21 3S 0.00039 -0.00045 0.02063 -0.02247 -0.00081
22 4S -0.00019 0.00043 -0.00659 0.01369 -0.00011
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00003 -0.00002 0.00259 -0.00239 -0.70317
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ -0.00001 -0.00003 0.00065 -0.00142 -0.01258
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ -0.00001 0.00013 -0.00053 0.00410 0.00157
32 8D 0 -0.00003 -0.00001 -0.00059 -0.00033 -0.00037
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
Eigenvalues -- -4.25615 -4.25603 -4.25603 -4.25032 -4.24938
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00072
2 2S 0.00000 0.00000 0.00000 0.00000 0.00282
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00076
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00075
5 5PX 0.00000 0.70299 0.70299 0.00000 0.00000
6 5PY 0.70299 0.00000 0.00000 0.70299 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359
8 6PX 0.00000 0.01418 0.01438 0.00000 0.00000
9 6PY 0.01418 0.00000 0.00000 0.01438 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313
11 7PX 0.00000 -0.00202 -0.00265 0.00000 0.00000
12 7PY -0.00202 0.00000 0.00000 -0.00265 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00106
15 8D+1 0.00000 0.00001 -0.00027 0.00000 0.00000
16 8D-1 0.00001 0.00000 0.00000 -0.00027 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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00072
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00282
21 3S 0.00000 0.00000 0.00000 0.00000 0.00076
22 4S 0.00000 0.00000 0.00000 0.00000 0.00075
23 5PX 0.00000 0.70299 -0.70299 0.00000 0.00000
24 5PY 0.70299 0.00000 0.00000 -0.70299 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.70359
26 6PX 0.00000 0.01418 -0.01438 0.00000 0.00000
27 6PY 0.01418 0.00000 0.00000 -0.01438 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.01313
29 7PX 0.00000 -0.00202 0.00265 0.00000 0.00000
30 7PY -0.00202 0.00000 0.00000 0.00265 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00077
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00106
33 8D+1 0.00000 -0.00001 -0.00027 0.00000 0.00000
34 8D-1 -0.00001 0.00000 0.00000 -0.00027 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
Eigenvalues -- -0.72528 -0.49455 -0.30900 -0.30900 -0.30505
1 1 Si 1S 0.04540 0.04639 0.01182 0.00000 0.00000
2 2S -0.18496 -0.18848 -0.05690 0.00000 0.00000
3 3S 0.34464 0.36913 0.08082 0.00000 0.00000
4 4S 0.26307 0.39318 0.27898 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949
6 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000
7 5PZ 0.05808 -0.05246 -0.16243 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.31294
9 6PY 0.00000 0.00000 0.00000 0.31294 0.00000
10 6PZ -0.11616 0.12097 0.37773 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.36531
12 7PY 0.00000 0.00000 0.00000 0.36531 0.00000
13 7PZ -0.03833 0.09965 0.32161 0.00000 0.00000
14 8D 0 0.03997 -0.01820 -0.05212 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08710
16 8D-1 0.00000 0.00000 0.00000 -0.08710 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 Si 1S 0.04540 -0.04639 0.01182 0.00000 0.00000
20 2S -0.18496 0.18848 -0.05690 0.00000 0.00000
21 3S 0.34464 -0.36913 0.08082 0.00000 0.00000
22 4S 0.26307 -0.39318 0.27898 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.13949
24 5PY 0.00000 0.00000 0.00000 -0.13949 0.00000
25 5PZ -0.05808 -0.05246 0.16243 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.31294
27 6PY 0.00000 0.00000 0.00000 0.31294 0.00000
28 6PZ 0.11616 0.12097 -0.37773 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.36531
30 7PY 0.00000 0.00000 0.00000 0.36531 0.00000
31 7PZ 0.03833 0.09965 -0.32161 0.00000 0.00000
32 8D 0 0.03997 0.01820 -0.05212 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.08710
34 8D-1 0.00000 0.00000 0.00000 0.08710 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- 0.01796 0.01796 0.16008 0.29697 0.38917
1 1 Si 1S 0.00000 0.00000 -0.02257 0.03635 0.00000
2 2S 0.00000 0.00000 0.13493 0.08505 0.00000
3 3S 0.00000 0.00000 -0.10852 0.83184 0.00000
4 4S 0.00000 0.00000 -1.44370 -0.68184 0.00000
5 5PX 0.00000 -0.13307 0.00000 0.00000 0.10329
6 5PY -0.13307 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.08454 0.06111 0.00000
8 6PX 0.00000 0.27619 0.00000 0.00000 -0.48944
9 6PY 0.27619 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.15912 -0.34849 0.00000
11 7PX 0.00000 0.68613 0.00000 0.00000 0.52538
12 7PY 0.68613 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 1.51255 0.50006 0.00000
14 8D 0 0.00000 0.00000 0.04271 0.27558 0.00000
15 8D+1 0.00000 0.02783 0.00000 0.00000 0.48305
16 8D-1 0.02783 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 Si 1S 0.00000 0.00000 0.02257 0.03635 0.00000
20 2S 0.00000 0.00000 -0.13493 0.08505 0.00000
21 3S 0.00000 0.00000 0.10852 0.83184 0.00000
22 4S 0.00000 0.00000 1.44370 -0.68184 0.00000
23 5PX 0.00000 0.13307 0.00000 0.00000 0.10329
24 5PY 0.13307 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.08454 -0.06111 0.00000
26 6PX 0.00000 -0.27619 0.00000 0.00000 -0.48944
27 6PY -0.27619 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.15912 0.34849 0.00000
29 7PX 0.00000 -0.68613 0.00000 0.00000 0.52538
30 7PY -0.68613 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 1.51255 -0.50006 0.00000
32 8D 0 0.00000 0.00000 -0.04271 0.27558 0.00000
33 8D+1 0.00000 0.02783 0.00000 0.00000 -0.48305
34 8D-1 0.02783 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.38917 0.40894 0.45941 0.45941 0.46031
1 1 Si 1S 0.00000 -0.04653 0.03450 0.00000 0.00000
2 2S 0.00000 -0.04119 0.07093 0.00000 0.00000
3 3S 0.00000 -0.92573 0.77926 0.00000 0.00000
4 4S 0.00000 0.96115 -0.67876 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.10329 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.12453 -0.16259 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -0.48944 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.56182 0.63456 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.52538 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.61653 -0.53079 0.00000 0.00000
14 8D 0 0.00000 0.08457 0.29917 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.48305 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.68055 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.68055
19 2 Si 1S 0.00000 -0.04653 -0.03450 0.00000 0.00000
20 2S 0.00000 -0.04119 -0.07093 0.00000 0.00000
21 3S 0.00000 -0.92573 -0.77926 0.00000 0.00000
22 4S 0.00000 0.96115 0.67876 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.10329 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 -0.12453 -0.16259 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.48944 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.56182 0.63456 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.52538 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 -0.61653 -0.53079 0.00000 0.00000
32 8D 0 0.00000 0.08457 -0.29917 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.48305 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.68055 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.68055
26 27 28 29 30
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 0.49384 0.49384 0.49997 0.49997 0.57848
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.06049
2 2S 0.00000 0.00000 0.00000 0.00000 -0.22733
3 3S 0.00000 0.00000 0.00000 0.00000 -1.56064
4 4S 0.00000 0.00000 0.00000 0.00000 3.83835
5 5PX -0.18271 0.00000 0.00000 0.22035 0.00000
6 5PY 0.00000 -0.18271 0.22035 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.13174
8 6PX 0.76645 0.00000 0.00000 -0.95100 0.00000
9 6PY 0.00000 0.76645 -0.95100 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.52654
11 7PX -0.46983 0.00000 0.00000 1.01833 0.00000
12 7PY 0.00000 -0.46983 1.01833 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.18055
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.26072
15 8D+1 0.38406 0.00000 0.00000 -0.00211 0.00000
16 8D-1 0.00000 0.38406 -0.00211 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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.06049
20 2S 0.00000 0.00000 0.00000 0.00000 0.22733
21 3S 0.00000 0.00000 0.00000 0.00000 1.56064
22 4S 0.00000 0.00000 0.00000 0.00000 -3.83835
23 5PX -0.18271 0.00000 0.00000 -0.22035 0.00000
24 5PY 0.00000 -0.18271 -0.22035 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.13174
26 6PX 0.76645 0.00000 0.00000 0.95100 0.00000
27 6PY 0.00000 0.76645 0.95100 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.52654
29 7PX -0.46983 0.00000 0.00000 -1.01833 0.00000
30 7PY 0.00000 -0.46983 -1.01833 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -2.18055
32 8D 0 0.00000 0.00000 0.00000 0.00000 -0.26072
33 8D+1 -0.38406 0.00000 0.00000 -0.00211 0.00000
34 8D-1 0.00000 -0.38406 -0.00211 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.57848 0.58309 0.75433 0.78174 0.78174
1 1 Si 1S 0.00000 0.00000 -0.02680 0.00000 0.00000
2 2S 0.00000 0.00000 -0.07552 0.00000 0.00000
3 3S 0.00000 0.00000 -0.66168 0.00000 0.00000
4 4S 0.00000 0.00000 0.34307 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.01151
6 5PY 0.00000 0.00000 0.00000 0.01151 0.00000
7 5PZ 0.00000 0.00000 -0.11176 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00691
9 6PY 0.00000 0.00000 0.00000 0.00691 0.00000
10 6PZ 0.00000 0.00000 0.67821 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39409
12 7PY 0.00000 0.00000 0.00000 -0.39409 0.00000
13 7PZ 0.00000 0.00000 -0.60987 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.64891 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.91910
16 8D-1 0.00000 0.00000 0.00000 0.91910 0.00000
17 8D+2 0.73704 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.73704 0.00000 0.00000 0.00000
19 2 Si 1S 0.00000 0.00000 -0.02680 0.00000 0.00000
20 2S 0.00000 0.00000 -0.07552 0.00000 0.00000
21 3S 0.00000 0.00000 -0.66168 0.00000 0.00000
22 4S 0.00000 0.00000 0.34307 0.00000 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 -0.01151
24 5PY 0.00000 0.00000 0.00000 -0.01151 0.00000
25 5PZ 0.00000 0.00000 0.11176 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00691
27 6PY 0.00000 0.00000 0.00000 -0.00691 0.00000
28 6PZ 0.00000 0.00000 -0.67821 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.39409
30 7PY 0.00000 0.00000 0.00000 0.39409 0.00000
31 7PZ 0.00000 0.00000 0.60987 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.64891 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.91910
34 8D-1 0.00000 0.00000 0.00000 0.91910 0.00000
35 8D+2 -0.73704 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 -0.73704 0.00000 0.00000 0.00000
36
(SGU)--V
Eigenvalues -- 1.07181
1 1 Si 1S -0.00167
2 2S -0.22670
3 3S -0.47699
4 4S 2.80890
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.16952
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -0.80536
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -1.50926
14 8D 0 1.25387
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 2 Si 1S 0.00167
20 2S 0.22670
21 3S 0.47699
22 4S -2.80890
23 5PX 0.00000
24 5PY 0.00000
25 5PZ 0.16952
26 6PX 0.00000
27 6PY 0.00000
28 6PZ -0.80536
29 7PX 0.00000
30 7PY 0.00000
31 7PZ -1.50926
32 8D 0 -1.25387
33 8D+1 0.00000
34 8D-1 0.00000
35 8D+2 0.00000
36 8D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07619
2 2S -0.29447 1.13938
3 3S 0.02625 -0.10645 0.26250
4 4S 0.03684 -0.15345 0.25790 0.30185
5 5PX 0.00000 0.00000 0.00000 0.00000 1.00786
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00190 0.00899 -0.01369 -0.05122 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02357
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00515 -0.02424 0.03508 0.12240 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.05424
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00592 -0.02662 0.04967 0.11876 0.00000
14 8D 0 0.00039 -0.00119 0.00284 -0.01118 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01197
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 Si 1S 0.00006 -0.00031 -0.00022 -0.00416 0.00000
20 2S -0.00031 0.00146 -0.00012 0.01477 0.00000
21 3S -0.00022 -0.00012 -0.01103 -0.03176 0.00000
22 4S -0.00416 0.01477 -0.03176 -0.00770 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.01946
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00311 0.01126 -0.02622 0.00898 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.04379
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00655 -0.02336 0.05414 -0.02725 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.05052
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00198 -0.00497 0.02408 -0.04051 0.00000
32 8D 0 0.00219 -0.00852 0.01626 0.00314 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01235
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.00786
7 5PZ 0.00000 1.02200
8 6PX 0.00000 0.00000 0.09834
9 6PY -0.02357 0.00000 0.00000 0.09834
10 6PZ 0.00000 -0.05636 0.00000 0.00000 0.17114
11 7PX 0.00000 0.00000 0.11425 0.00000 0.00000
12 7PY -0.05424 0.00000 0.00000 0.11425 0.00000
13 7PZ 0.00000 -0.06135 0.00000 0.00000 0.13795
14 8D 0 0.00000 0.01074 0.00000 0.00000 -0.02655
15 8D+1 0.00000 0.00000 -0.02726 0.00000 0.00000
16 8D-1 0.01197 0.00000 0.00000 -0.02726 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 Si 1S 0.00000 0.00311 0.00000 0.00000 -0.00655
20 2S 0.00000 -0.01126 0.00000 0.00000 0.02336
21 3S 0.00000 0.02622 0.00000 0.00000 -0.05414
22 4S 0.00000 -0.00898 0.00000 0.00000 0.02725
23 5PX 0.00000 0.00000 -0.04379 0.00000 0.00000
24 5PY 0.01946 0.00000 0.00000 -0.04379 0.00000
25 5PZ 0.00000 -0.02642 0.00000 0.00000 0.06215
26 6PX 0.00000 0.00000 0.09793 0.00000 0.00000
27 6PY -0.04379 0.00000 0.00000 0.09793 0.00000
28 6PZ 0.00000 0.06215 0.00000 0.00000 -0.14152
29 7PX 0.00000 0.00000 0.11433 0.00000 0.00000
30 7PY -0.05052 0.00000 0.00000 0.11433 0.00000
31 7PZ 0.00000 0.04979 0.00000 0.00000 -0.11387
32 8D 0 0.00000 0.01033 0.00000 0.00000 -0.02212
33 8D+1 0.00000 0.00000 0.02725 0.00000 0.00000
34 8D-1 -0.01235 0.00000 0.00000 0.02725 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.13346
12 7PY 0.00000 0.13346
13 7PZ 0.00000 0.00000 0.11485
14 8D 0 0.00000 0.00000 -0.02011 0.00465
15 8D+1 -0.03182 0.00000 0.00000 0.00000 0.00759
16 8D-1 0.00000 -0.03182 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 Si 1S 0.00000 0.00000 -0.00198 0.00219 0.00000
20 2S 0.00000 0.00000 0.00497 -0.00852 0.00000
21 3S 0.00000 0.00000 -0.02408 0.01626 0.00000
22 4S 0.00000 0.00000 0.04051 0.00314 0.00000
23 5PX -0.05052 0.00000 0.00000 0.00000 0.01235
24 5PY 0.00000 -0.05052 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04979 -0.01033 0.00000
26 6PX 0.11433 0.00000 0.00000 0.00000 -0.02725
27 6PY 0.00000 0.11433 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.11387 0.02212 0.00000
29 7PX 0.13345 0.00000 0.00000 0.00000 -0.03182
30 7PY 0.00000 0.13345 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.09496 0.01648 0.00000
32 8D 0 0.00000 0.00000 -0.01648 0.00398 0.00000
33 8D+1 0.03182 0.00000 0.00000 0.00000 -0.00759
34 8D-1 0.00000 0.03182 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00759
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Si 1S 0.00000 0.00000 0.00000 1.07619
20 2S 0.00000 0.00000 0.00000 -0.29447 1.13938
21 3S 0.00000 0.00000 0.00000 0.02625 -0.10645
22 4S 0.00000 0.00000 0.00000 0.03684 -0.15345
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.01235 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00190 -0.00899
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY -0.02725 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00515 0.02424
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY -0.03182 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00592 0.02662
32 8D 0 0.00000 0.00000 0.00000 0.00039 -0.00119
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00759 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.26250
22 4S 0.25790 0.30185
23 5PX 0.00000 0.00000 1.00786
24 5PY 0.00000 0.00000 0.00000 1.00786
25 5PZ 0.01369 0.05122 0.00000 0.00000 1.02200
26 6PX 0.00000 0.00000 -0.02357 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.02357 0.00000
28 6PZ -0.03508 -0.12240 0.00000 0.00000 -0.05636
29 7PX 0.00000 0.00000 -0.05424 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.05424 0.00000
31 7PZ -0.04967 -0.11876 0.00000 0.00000 -0.06135
32 8D 0 0.00284 -0.01118 0.00000 0.00000 -0.01074
33 8D+1 0.00000 0.00000 -0.01197 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 -0.01197 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.09834
27 6PY 0.00000 0.09834
28 6PZ 0.00000 0.00000 0.17114
29 7PX 0.11425 0.00000 0.00000 0.13346
30 7PY 0.00000 0.11425 0.00000 0.00000 0.13346
31 7PZ 0.00000 0.00000 0.13795 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.02655 0.00000 0.00000
33 8D+1 0.02726 0.00000 0.00000 0.03182 0.00000
34 8D-1 0.00000 0.02726 0.00000 0.00000 0.03182
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.11485
32 8D 0 0.02011 0.00465
33 8D+1 0.00000 0.00000 0.00759
34 8D-1 0.00000 0.00000 0.00000 0.00759
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07619
2 2S -0.29447 1.13938
3 3S 0.02625 -0.10645 0.26250
4 4S 0.03684 -0.15345 0.25790 0.30185
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98840
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00190 0.00899 -0.01369 -0.05122 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.02008
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00515 -0.02424 0.03508 0.12240 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00328
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00592 -0.02662 0.04967 0.11876 0.00000
14 8D 0 0.00039 -0.00119 0.00284 -0.01118 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00018
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 Si 1S 0.00006 -0.00031 -0.00022 -0.00416 0.00000
20 2S -0.00031 0.00146 -0.00012 0.01477 0.00000
21 3S -0.00022 -0.00012 -0.01103 -0.03176 0.00000
22 4S -0.00416 0.01477 -0.03176 -0.00770 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ -0.00311 0.01126 -0.02622 0.00898 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00014
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00655 -0.02336 0.05414 -0.02725 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00044
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00198 -0.00497 0.02408 -0.04051 0.00000
32 8D 0 0.00219 -0.00852 0.01626 0.00314 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00020
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.98840
7 5PZ 0.00000 1.02200
8 6PX 0.00000 0.00000 0.00041
9 6PY 0.02008 0.00000 0.00000 0.00041
10 6PZ 0.00000 -0.05636 0.00000 0.00000 0.17114
11 7PX 0.00000 0.00000 -0.00007 0.00000 0.00000
12 7PY -0.00328 0.00000 0.00000 -0.00007 0.00000
13 7PZ 0.00000 -0.06135 0.00000 0.00000 0.13795
14 8D 0 0.00000 0.01074 0.00000 0.00000 -0.02655
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.00018 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 Si 1S 0.00000 0.00311 0.00000 0.00000 -0.00655
20 2S 0.00000 -0.01126 0.00000 0.00000 0.02336
21 3S 0.00000 0.02622 0.00000 0.00000 -0.05414
22 4S 0.00000 -0.00898 0.00000 0.00000 0.02725
23 5PX 0.00000 0.00000 -0.00014 0.00000 0.00000
24 5PY 0.00001 0.00000 0.00000 -0.00014 0.00000
25 5PZ 0.00000 -0.02642 0.00000 0.00000 0.06215
26 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000
27 6PY -0.00014 0.00000 0.00000 -0.00001 0.00000
28 6PZ 0.00000 0.06215 0.00000 0.00000 -0.14152
29 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
30 7PY 0.00044 0.00000 0.00000 0.00001 0.00000
31 7PZ 0.00000 0.04979 0.00000 0.00000 -0.11387
32 8D 0 0.00000 0.01033 0.00000 0.00000 -0.02212
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 -0.00020 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.11485
14 8D 0 0.00000 0.00000 -0.02011 0.00465
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 Si 1S 0.00000 0.00000 -0.00198 0.00219 0.00000
20 2S 0.00000 0.00000 0.00497 -0.00852 0.00000
21 3S 0.00000 0.00000 -0.02408 0.01626 0.00000
22 4S 0.00000 0.00000 0.04051 0.00314 0.00000
23 5PX 0.00044 0.00000 0.00000 0.00000 0.00020
24 5PY 0.00000 0.00044 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.04979 -0.01033 0.00000
26 6PX 0.00001 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 -0.11387 0.02212 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 -0.09496 0.01648 0.00000
32 8D 0 0.00000 0.00000 -0.01648 0.00398 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Si 1S 0.00000 0.00000 0.00000 1.07619
20 2S 0.00000 0.00000 0.00000 -0.29447 1.13938
21 3S 0.00000 0.00000 0.00000 0.02625 -0.10645
22 4S 0.00000 0.00000 0.00000 0.03684 -0.15345
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00020 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00190 -0.00899
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 -0.00515 0.02424
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 -0.00592 0.02662
32 8D 0 0.00000 0.00000 0.00000 0.00039 -0.00119
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.26250
22 4S 0.25790 0.30185
23 5PX 0.00000 0.00000 0.98840
24 5PY 0.00000 0.00000 0.00000 0.98840
25 5PZ 0.01369 0.05122 0.00000 0.00000 1.02200
26 6PX 0.00000 0.00000 0.02008 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 0.02008 0.00000
28 6PZ -0.03508 -0.12240 0.00000 0.00000 -0.05636
29 7PX 0.00000 0.00000 -0.00328 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.00328 0.00000
31 7PZ -0.04967 -0.11876 0.00000 0.00000 -0.06135
32 8D 0 0.00284 -0.01118 0.00000 0.00000 -0.01074
33 8D+1 0.00000 0.00000 0.00018 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00018 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.00041
27 6PY 0.00000 0.00041
28 6PZ 0.00000 0.00000 0.17114
29 7PX -0.00007 0.00000 0.00000 0.00001
30 7PY 0.00000 -0.00007 0.00000 0.00000 0.00001
31 7PZ 0.00000 0.00000 0.13795 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.02655 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.11485
32 8D 0 0.02011 0.00465
33 8D+1 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15239
2 2S -0.15352 2.27875
3 3S -0.00152 -0.03943 0.52500
4 4S 0.00264 -0.08144 0.44016 0.60371
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99625
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 -0.00103
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 -0.00464
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 Si 1S 0.00000 0.00000 0.00000 -0.00005 0.00000
20 2S 0.00000 0.00000 0.00000 0.00155 0.00000
21 3S 0.00000 0.00000 -0.00276 -0.01630 0.00000
22 4S -0.00005 0.00155 -0.01630 -0.00658 0.00000
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00056 0.00040 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 -0.00011
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00002 -0.00091 0.02049 -0.01274 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 -0.00087
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00007 -0.00132 0.02329 -0.04612 0.00000
32 8D 0 0.00003 -0.00097 0.00814 0.00105 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00016
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.99625
7 5PZ 0.00000 2.04401
8 6PX 0.00000 0.00000 0.09875
9 6PY -0.00103 0.00000 0.00000 0.09875
10 6PZ 0.00000 -0.03308 0.00000 0.00000 0.34228
11 7PX 0.00000 0.00000 0.07252 0.00000 0.00000
12 7PY -0.00464 0.00000 0.00000 0.07252 0.00000
13 7PZ 0.00000 -0.00989 0.00000 0.00000 0.17522
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 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00002
20 2S 0.00000 0.00000 0.00000 0.00000 -0.00091
21 3S 0.00000 -0.00056 0.00000 0.00000 0.02049
22 4S 0.00000 0.00040 0.00000 0.00000 -0.01274
23 5PX 0.00000 0.00000 -0.00011 0.00000 0.00000
24 5PY 0.00000 0.00000 0.00000 -0.00011 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00267
26 6PX 0.00000 0.00000 0.00607 0.00000 0.00000
27 6PY -0.00011 0.00000 0.00000 0.00607 0.00000
28 6PZ 0.00000 -0.00267 0.00000 0.00000 0.07895
29 7PX 0.00000 0.00000 0.02082 0.00000 0.00000
30 7PY -0.00087 0.00000 0.00000 0.02082 0.00000
31 7PZ 0.00000 -0.00358 0.00000 0.00000 0.06211
32 8D 0 0.00000 -0.00103 0.00000 0.00000 0.01385
33 8D+1 0.00000 0.00000 0.00450 0.00000 0.00000
34 8D-1 -0.00016 0.00000 0.00000 0.00450 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.13347
12 7PY 0.00000 0.13347
13 7PZ 0.00000 0.00000 0.22970
14 8D 0 0.00000 0.00000 0.00000 0.00929
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00759
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 Si 1S 0.00000 0.00000 0.00007 0.00003 0.00000
20 2S 0.00000 0.00000 -0.00132 -0.00097 0.00000
21 3S 0.00000 0.00000 0.02329 0.00814 0.00000
22 4S 0.00000 0.00000 -0.04612 0.00105 0.00000
23 5PX -0.00087 0.00000 0.00000 0.00000 -0.00016
24 5PY 0.00000 -0.00087 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 -0.00358 -0.00103 0.00000
26 6PX 0.02082 0.00000 0.00000 0.00000 0.00450
27 6PY 0.00000 0.02082 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.06211 0.01385 0.00000
29 7PX 0.05954 0.00000 0.00000 0.00000 0.00691
30 7PY 0.00000 0.05954 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.05203 0.00185 0.00000
32 8D 0 0.00000 0.00000 0.00185 0.00177 0.00000
33 8D+1 0.00691 0.00000 0.00000 0.00000 0.00245
34 8D-1 0.00000 0.00691 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00759
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 Si 1S 0.00000 0.00000 0.00000 2.15239
20 2S 0.00000 0.00000 0.00000 -0.15352 2.27875
21 3S 0.00000 0.00000 0.00000 -0.00152 -0.03943
22 4S 0.00000 0.00000 0.00000 0.00264 -0.08144
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
24 5PY -0.00016 0.00000 0.00000 0.00000 0.00000
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PY 0.00450 0.00000 0.00000 0.00000 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PY 0.00691 0.00000 0.00000 0.00000 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00245 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.52500
22 4S 0.44016 0.60371
23 5PX 0.00000 0.00000 1.99625
24 5PY 0.00000 0.00000 0.00000 1.99625
25 5PZ 0.00000 0.00000 0.00000 0.00000 2.04401
26 6PX 0.00000 0.00000 -0.00103 0.00000 0.00000
27 6PY 0.00000 0.00000 0.00000 -0.00103 0.00000
28 6PZ 0.00000 0.00000 0.00000 0.00000 -0.03308
29 7PX 0.00000 0.00000 -0.00464 0.00000 0.00000
30 7PY 0.00000 0.00000 0.00000 -0.00464 0.00000
31 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00989
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 6PX 0.09875
27 6PY 0.00000 0.09875
28 6PZ 0.00000 0.00000 0.34228
29 7PX 0.07252 0.00000 0.00000 0.13347
30 7PY 0.00000 0.07252 0.00000 0.00000 0.13347
31 7PZ 0.00000 0.00000 0.17522 0.00000 0.00000
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PZ 0.22970
32 8D 0 0.00000 0.00929
33 8D+1 0.00000 0.00000 0.00759
34 8D-1 0.00000 0.00000 0.00000 0.00759
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36
36 8D-2 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00005 1.00003 1.00003 0.00000
2 2S 2.00270 1.00135 1.00135 0.00000
3 3S 0.95651 0.47825 0.47825 0.00000
4 4S 0.88628 0.44314 0.44314 0.00000
5 5PX 1.98945 0.99541 0.99403 0.00138
6 5PY 1.98945 0.99541 0.99403 0.00138
7 5PZ 1.99359 0.99680 0.99680 0.00000
8 6PX 0.20152 0.19526 0.00626 0.18900
9 6PY 0.20152 0.19526 0.00626 0.18900
10 6PZ 0.64352 0.32176 0.32176 0.00000
11 7PX 0.28776 0.28805 -0.00029 0.28833
12 7PY 0.28776 0.28805 -0.00029 0.28833
13 7PZ 0.48337 0.24168 0.24168 0.00000
14 8D 0 0.03398 0.01699 0.01699 0.00000
15 8D+1 0.02128 0.02128 0.00000 0.02129
16 8D-1 0.02128 0.02128 0.00000 0.02129
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 Si 1S 2.00005 1.00003 1.00003 0.00000
20 2S 2.00270 1.00135 1.00135 0.00000
21 3S 0.95651 0.47825 0.47825 0.00000
22 4S 0.88628 0.44314 0.44314 0.00000
23 5PX 1.98945 0.99541 0.99403 0.00138
24 5PY 1.98945 0.99541 0.99403 0.00138
25 5PZ 1.99359 0.99680 0.99680 0.00000
26 6PX 0.20152 0.19526 0.00626 0.18900
27 6PY 0.20152 0.19526 0.00626 0.18900
28 6PZ 0.64352 0.32176 0.32176 0.00000
29 7PX 0.28776 0.28805 -0.00029 0.28833
30 7PY 0.28776 0.28805 -0.00029 0.28833
31 7PZ 0.48337 0.24168 0.24168 0.00000
32 8D 0 0.03398 0.01699 0.01699 0.00000
33 8D+1 0.02128 0.02128 0.00000 0.02129
34 8D-1 0.02128 0.02128 0.00000 0.02129
35 8D+2 0.00000 0.00000 0.00000 0.00000
36 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Si 13.522954 0.477046
2 Si 0.477046 13.522954
Atomic-Atomic Spin Densities.
1 2
1 Si 0.739600 0.260400
2 Si 0.260400 0.739600
Mulliken charges and spin densities:
1 2
1 Si 0.000000 1.000000
2 Si 0.000000 1.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 1.000000
2 Si 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 193.0307
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= -26.2816 YY= -26.2816 ZZ= -33.7514
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 2.4899 YY= 2.4899 ZZ= -4.9799
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= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -49.6247 YYYY= -49.6247 ZZZZ= -329.1170 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -16.5416 XXZZ= -54.3603 YYZZ= -54.3603
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.568245910203D+01 E-N=-1.470309100363D+03 KE= 5.777324586795D+02
Symmetry AG KE= 2.403258101332D+02
Symmetry B1G KE= 1.357019967456D-35
Symmetry B2G KE= 2.438523168822D+01
Symmetry B3G KE= 2.438523168822D+01
Symmetry AU KE= 1.095656438660D-34
Symmetry B1U KE= 2.382730717686D+02
Symmetry B2U KE= 2.518155670060D+01
Symmetry B3U KE= 2.518155670060D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -68.806063 92.242051
2 (SGU)--O -68.806060 92.242645
3 (SGG)--O -6.151750 13.259413
4 (SGU)--O -6.151524 13.256751
5 (SGG)--O -4.256145 12.197036
6 (PIU)--O -4.256145 12.192365
7 (PIU)--O -4.256033 12.192365
8 (PIG)--O -4.256033 12.192616
9 (PIG)--O -4.250319 12.192616
10 (SGU)--O -4.249379 12.213069
11 (SGG)--O -0.725282 1.331410
12 (SGU)--O -0.494545 1.424071
13 (SGG)--O -0.308998 1.132995
14 (PIU)--O -0.308998 0.796827
15 (PIU)--O -0.305054 0.796827
16 (PIG)--V 0.017965 0.796478
17 (PIG)--V 0.017965 0.796478
18 (SGU)--V 0.160076 0.898853
19 (SGG)--V 0.296966 0.946633
20 (PIU)--V 0.389172 1.004085
21 (PIU)--V 0.389172 1.004085
22 (SGG)--V 0.408941 1.580798
23 (SGU)--V 0.459406 1.665624
24 (DLTG)--V 0.459406 0.911197
25 (DLTG)--V 0.460310 0.911197
26 (PIU)--V 0.493836 1.704488
27 (PIU)--V 0.493836 1.704488
28 (PIG)--V 0.499966 2.011547
29 (PIG)--V 0.499966 2.011547
30 (SGU)--V 0.578477 1.840334
31 (DLTU)--V 0.578477 1.022672
32 (DLTU)--V 0.583091 1.022672
33 (SGG)--V 0.754332 1.625611
34 (PIG)--V 0.781740 1.247461
35 (PIG)--V 0.781740 1.247461
36 (SGU)--V 1.071815 2.332979
Total kinetic energy from orbitals= 5.793261128416D+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 Si(29) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.328524 0.328524 -0.657049
2 Atom 0.328524 0.328524 -0.657049
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000
1 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000
Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000
Baa -0.6570 69.702 24.872 23.250 0.0000 0.0000 1.0000
2 Si(29) Bbb 0.3285 -34.851 -12.436 -11.625 1.0000 0.0000 0.0000
Bcc 0.3285 -34.851 -12.436 -11.625 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:07:36 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\Si2(3)\LOOS\26-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.27042797\\
Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7563196\MP2=-577.8880146\
MP3=-577.9151815\PUHF=-577.7563196\PMP2-0=-577.8880146\MP4SDQ=-577.919
5612\CCSD=-577.9197479\CCSD(T)=-577.9271887\RMSD=5.245e-09\PG=D*H [C*(
Si1.Si1)]\\@
KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN
THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT
MANY WOULD ENTER HER PORTALS.
-- DMITRI IVANOVICH MENDELEEV
"FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN,
AND CO. LONDON, 1891
Job cpu time: 0 days 0 hours 0 minutes 10.4 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:07:36 2019.
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