2555 lines
158 KiB
Plaintext
2555 lines
158 KiB
Plaintext
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/43352/Gau-7700.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7701.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
5-Apr-2019
|
|
******************************************
|
|
-----------------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
|
-----------------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Apr 5 16:57:49 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 Fri Apr 5 16:57:50 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 Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 20 primitive shells out of 106 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872
|
|
0.3320000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.145243533872
|
|
0.8768000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872
|
|
0.2500000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872
|
|
0.2750000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872
|
|
0.8230000000D-01 0.1000000000D+01
|
|
Atom Si2 Shell 12 S 9 bf 28 - 28 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 13 S 8 bf 29 - 29 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 14 S 8 bf 30 - 30 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 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.145243533872
|
|
0.9243000000D-01 0.1000000000D+01
|
|
Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.145243533872
|
|
0.3320000000D-01 0.1000000000D+01
|
|
Atom Si2 Shell 17 P 6 bf 33 - 35 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 18 P 6 bf 36 - 38 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 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.145243533872
|
|
0.8768000000D-01 0.1000000000D+01
|
|
Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.145243533872
|
|
0.2500000000D-01 0.1000000000D+01
|
|
Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.145243533872
|
|
0.2750000000D+00 0.1000000000D+01
|
|
Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.145243533872
|
|
0.8230000000D-01 0.1000000000D+01
|
|
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 13 symmetry adapted basis functions of AG symmetry.
|
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
|
There are 6 symmetry adapted basis functions of B2G symmetry.
|
|
There are 6 symmetry adapted basis functions of B3G symmetry.
|
|
There are 2 symmetry adapted basis functions of AU symmetry.
|
|
There are 13 symmetry adapted basis functions of B1U symmetry.
|
|
There are 6 symmetry adapted basis functions of B2U symmetry.
|
|
There are 6 symmetry adapted basis functions of B3U symmetry.
|
|
54 basis functions, 162 primitive gaussians, 58 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 Fri Apr 5 16:57:50 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= 54 RedAO= T EigKep= 1.24D-03 NBF= 13 2 6 6 2 13 6 6
|
|
NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
|
|
Leave Link 302 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 16:57:50 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -577.064681963725
|
|
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)
|
|
(PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
|
(SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG)
|
|
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU)
|
|
The electronic state of the initial guess is 3-SGG.
|
|
Leave Link 401 at Fri Apr 5 16:57:50 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=2010552.
|
|
IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993
|
|
LenX= 33222993 LenY= 33219188
|
|
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -577.739282452272
|
|
DIIS: error= 2.26D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -577.739282452272 IErMin= 1 ErrMin= 2.26D-02
|
|
ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 3.94D-02
|
|
IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.143 Goal= None Shift= 0.000
|
|
GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=4.32D-03 MaxDP=4.54D-02 OVMax= 5.49D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -577.748937921263 Delta-E= -0.009655468991 Rises=F Damp=T
|
|
DIIS: error= 1.17D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -577.748937921263 IErMin= 2 ErrMin= 1.17D-02
|
|
ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 3.94D-02
|
|
IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
|
|
Coeff-Com: -0.102D+01 0.202D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.898D+00 0.190D+01
|
|
Gap= 0.130 Goal= None Shift= 0.000
|
|
RMSDP=3.04D-03 MaxDP=3.65D-02 DE=-9.66D-03 OVMax= 2.61D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -577.759938290577 Delta-E= -0.011000369314 Rises=F Damp=F
|
|
DIIS: error= 3.55D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -577.759938290577 IErMin= 3 ErrMin= 3.55D-03
|
|
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.03D-02
|
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02
|
|
Coeff-Com: -0.498D+00 0.956D+00 0.542D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.481D+00 0.922D+00 0.559D+00
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=4.26D-04 MaxDP=3.94D-03 DE=-1.10D-02 OVMax= 1.64D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -577.760586685818 Delta-E= -0.000648395241 Rises=F Damp=F
|
|
DIIS: error= 1.72D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -577.760586685818 IErMin= 4 ErrMin= 1.72D-03
|
|
ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 3.31D-04
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02
|
|
Coeff-Com: -0.326D-01 0.568D-01-0.791D+00 0.177D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.320D-01 0.558D-01-0.777D+00 0.175D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=4.26D-04 MaxDP=5.21D-03 DE=-6.48D-04 OVMax= 1.29D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -577.760799865840 Delta-E= -0.000213180022 Rises=F Damp=F
|
|
DIIS: error= 2.29D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -577.760799865840 IErMin= 5 ErrMin= 2.29D-04
|
|
ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.97D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
|
|
Coeff-Com: 0.248D-01-0.470D-01-0.181D-01-0.137D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.247D-01-0.469D-01-0.181D-01-0.137D+00 0.118D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=9.00D-05 MaxDP=1.02D-03 DE=-2.13D-04 OVMax= 2.67D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -577.760804995291 Delta-E= -0.000005129451 Rises=F Damp=F
|
|
DIIS: error= 7.48D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -577.760804995291 IErMin= 6 ErrMin= 7.48D-05
|
|
ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.59D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01
|
|
Coeff: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=2.00D-05 MaxDP=2.30D-04 DE=-5.13D-06 OVMax= 6.16D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -577.760805445067 Delta-E= -0.000000449776 Rises=F Damp=F
|
|
DIIS: error= 1.75D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -577.760805445067 IErMin= 7 ErrMin= 1.75D-05
|
|
ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.61D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01
|
|
Coeff-Com: 0.988D+00
|
|
Coeff: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01
|
|
Coeff: 0.988D+00
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=4.84D-06 MaxDP=8.11D-05 DE=-4.50D-07 OVMax= 1.35D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -577.760805469591 Delta-E= -0.000000024523 Rises=F Damp=F
|
|
DIIS: error= 4.82D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -577.760805469591 IErMin= 8 ErrMin= 4.82D-06
|
|
ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.55D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00
|
|
Coeff-Com: 0.138D+00 0.100D+01
|
|
Coeff: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00
|
|
Coeff: 0.138D+00 0.100D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=2.01D-06 MaxDP=2.56D-05 DE=-2.45D-08 OVMax= 5.00D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -577.760805472367 Delta-E= -0.000000002777 Rises=F Damp=F
|
|
DIIS: error= 9.20D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -577.760805472367 IErMin= 9 ErrMin= 9.20D-07
|
|
ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 6.35D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01
|
|
Coeff-Com: -0.622D-01-0.167D+00 0.121D+01
|
|
Coeff: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01
|
|
Coeff: -0.622D-01-0.167D+00 0.121D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=3.54D-07 MaxDP=3.50D-06 DE=-2.78D-09 OVMax= 9.72D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -577.760805472446 Delta-E= -0.000000000079 Rises=F Damp=F
|
|
DIIS: error= 4.02D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -577.760805472446 IErMin=10 ErrMin= 4.02D-07
|
|
ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 2.08D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02
|
|
Coeff-Com: 0.141D-01 0.162D-01-0.268D+00 0.124D+01
|
|
Coeff: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02
|
|
Coeff: 0.141D-01 0.162D-01-0.268D+00 0.124D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=7.37D-08 MaxDP=7.57D-07 DE=-7.88D-11 OVMax= 3.00D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -577.760805472456 Delta-E= -0.000000000010 Rises=F Damp=F
|
|
DIIS: error= 4.79D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -577.760805472456 IErMin=11 ErrMin= 4.79D-08
|
|
ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-14 BMatP= 3.98D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03
|
|
Coeff-Com: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01
|
|
Coeff: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03
|
|
Coeff: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=1.08D-08 MaxDP=1.10D-07 DE=-1.05D-11 OVMax= 4.43D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -577.760805472456 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 4.22D-09 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=11 EnMin= -577.760805472456 IErMin=12 ErrMin= 4.22D-09
|
|
ErrMax= 4.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-16 BMatP= 5.78D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03
|
|
Coeff-Com: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01
|
|
Coeff: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03
|
|
Coeff: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01
|
|
Gap= 0.131 Goal= None Shift= 0.000
|
|
RMSDP=2.26D-09 MaxDP=3.59D-08 DE= 2.27D-13 OVMax= 2.98D-08
|
|
|
|
SCF Done: E(ROHF) = -577.760805472 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.23D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.776617536030D+02 PE=-1.470113665139D+03 EE= 2.690086469613D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 16:57:51 2019, MaxMem= 33554432 cpu: 0.5
|
|
(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= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.27D-06
|
|
Largest core mixing into a valence orbital is 3.43D-06
|
|
Largest valence mixing into a core orbital is 4.43D-06
|
|
Largest core mixing into a valence orbital is 3.56D-06
|
|
Range of M.O.s used for correlation: 3 54
|
|
NBasis= 54 NAE= 15 NBE= 13 NFC= 2 NFV= 0
|
|
NROrb= 52 NOA= 13 NOB= 11 NVA= 39 NVB= 41
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11880363D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11879870D+02
|
|
|
|
Singles contribution to E2= -0.1916496589D-02
|
|
Leave Link 801 at Fri Apr 5 16:57:52 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 13 LenV= 33303684
|
|
LASXX= 96070 LTotXX= 96070 LenRXX= 206076
|
|
LTotAB= 110006 MaxLAS= 644228 LenRXY= 0
|
|
NonZer= 302146 LenScr= 786432 LnRSAI= 644228
|
|
LnScr1= 1441792 LExtra= 0 Total= 3078528
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 13.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 11 LenV= 33303684
|
|
LASXX= 84980 LTotXX= 84980 LenRXX= 138625
|
|
LTotAB= 53645 MaxLAS= 545116 LenRXY= 0
|
|
NonZer= 223605 LenScr= 720896 LnRSAI= 545116
|
|
LnScr1= 1441792 LExtra= 0 Total= 2846429
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 11.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.2435782062D-01 E2= -0.2992858535D-01
|
|
alpha-beta T2 = 0.7293193655D-01 E2= -0.1106963165D+00
|
|
beta-beta T2 = 0.3247566339D-02 E2= -0.6559550134D-02
|
|
ANorm= 0.1050121175D+01
|
|
E2 = -0.1491009486D+00 EUMP2 = -0.57790990642104D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.57776080547D+03 E(PMP2)= -0.57790990642D+03
|
|
Leave Link 804 at Fri Apr 5 16:57:53 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 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=1930757.
|
|
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= 1485 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= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
MP4(R+Q)= 0.32589622D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.7926835D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1436156217
|
|
E3= -0.26922070D-01 EROMP3= -0.57793682849D+03
|
|
E4(SDQ)= -0.39070096D-02 ROMP4(SDQ)= -0.57794073550D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.14340273 E(Corr)= -577.90420820
|
|
NORM(A)= 0.10457493D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 3.9464676D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1500544454
|
|
DE(Corr)= -0.16959482 E(CORR)= -577.93040030 Delta=-2.62D-02
|
|
NORM(A)= 0.10505283D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 3.2513704D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1674486682
|
|
DE(Corr)= -0.17131514 E(CORR)= -577.93212061 Delta=-1.72D-03
|
|
NORM(A)= 0.10664046D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 1.4143852D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1797764732
|
|
DE(Corr)= -0.17621060 E(CORR)= -577.93701607 Delta=-4.90D-03
|
|
NORM(A)= 0.10808570D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 9.4536881D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1799941217
|
|
DE(Corr)= -0.17985123 E(CORR)= -577.94065671 Delta=-3.64D-03
|
|
NORM(A)= 0.10812801D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 3.1293587D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1798910281
|
|
DE(Corr)= -0.17991817 E(CORR)= -577.94072364 Delta=-6.69D-05
|
|
NORM(A)= 0.10811994D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 1.0153161D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1799078725
|
|
DE(Corr)= -0.17989831 E(CORR)= -577.94070378 Delta= 1.99D-05
|
|
NORM(A)= 0.10812352D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 3.3663077D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1799028239
|
|
DE(Corr)= -0.17990480 E(CORR)= -577.94071027 Delta=-6.49D-06
|
|
NORM(A)= 0.10812267D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 1.1311471D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1799019687
|
|
DE(Corr)= -0.17990219 E(CORR)= -577.94070766 Delta= 2.61D-06
|
|
NORM(A)= 0.10812262D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 4.3966011D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1799021999
|
|
DE(Corr)= -0.17990220 E(CORR)= -577.94070768 Delta=-1.72D-08
|
|
NORM(A)= 0.10812265D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 1.8759820D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1799022826
|
|
DE(Corr)= -0.17990219 E(CORR)= -577.94070766 Delta= 1.36D-08
|
|
NORM(A)= 0.10812269D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 6.2216028D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1799023148
|
|
DE(Corr)= -0.17990230 E(CORR)= -577.94070777 Delta=-1.05D-07
|
|
NORM(A)= 0.10812270D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
|
NAB= 143 NAA= 78 NBB= 55.
|
|
Norm of the A-vectors is 2.3336413D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1799023143
|
|
DE(Corr)= -0.17990231 E(CORR)= -577.94070778 Delta=-1.36D-08
|
|
NORM(A)= 0.10812270D+01
|
|
CI/CC converged in 13 iterations to DelEn=-1.36D-08 Conv= 1.00D-07 ErrA1= 2.33D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.83D-02
|
|
Time for triples= 67.84 seconds.
|
|
T4(CCSD)= -0.87563934D-02
|
|
T5(CCSD)= 0.62305482D-04
|
|
CCSD(T)= -0.57794940187D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 17:02:24 2019, MaxMem= 33554432 cpu: 83.4
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
|
Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG)
|
|
(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
|
|
(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
|
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG)
|
|
(DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU)
|
|
The electronic state is 3-SGG.
|
|
Alpha occ. eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143
|
|
Alpha occ. eigenvalues -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480
|
|
Alpha occ. eigenvalues -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817
|
|
Alpha virt. eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995
|
|
Alpha virt. eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018
|
|
Alpha virt. eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716
|
|
Alpha virt. eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847
|
|
Alpha virt. eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056
|
|
Alpha virt. eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728
|
|
Alpha virt. eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299
|
|
Alpha virt. eigenvalues -- 0.85445 0.85445 0.95622 1.18094
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143
|
|
1 1 Si 1S 0.70771 0.70771 -0.18722 -0.18710 -0.00079
|
|
2 2S -0.00222 -0.00216 0.73052 0.73189 0.00300
|
|
3 3S 0.00047 0.00072 0.02303 0.02831 -0.00099
|
|
4 4S -0.00036 -0.00172 -0.01131 -0.04221 -0.00112
|
|
5 5S 0.00010 -0.00021 0.00285 -0.00245 0.00070
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00003 -0.00002 -0.00244 -0.00229 0.70313
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.00003 -0.00078 -0.00143 0.01299
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00001 0.00097 0.00053 0.02190 -0.00239
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00001 0.00004 -0.00032 0.00041 0.00015
|
|
18 10D 0 -0.00002 -0.00002 -0.00040 -0.00027 -0.00056
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00001 -0.00029 -0.00045 -0.00640 0.00109
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.70771 -0.70771 -0.18722 0.18710 -0.00079
|
|
29 2S -0.00222 0.00216 0.73052 -0.73189 0.00300
|
|
30 3S 0.00047 -0.00072 0.02303 -0.02831 -0.00099
|
|
31 4S -0.00036 0.00172 -0.01131 0.04221 -0.00112
|
|
32 5S 0.00010 0.00021 0.00285 0.00245 0.00070
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00003 -0.00002 0.00244 -0.00229 -0.70313
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 -0.00003 0.00078 -0.00143 -0.01299
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00001 0.00097 -0.00053 0.02190 0.00239
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00001 0.00004 0.00032 0.00041 -0.00015
|
|
45 10D 0 -0.00002 0.00002 -0.00040 0.00027 -0.00056
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00001 0.00029 -0.00045 0.00640 0.00109
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-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 -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00068
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00255
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00097
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00207
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00580
|
|
6 6PX 0.00000 0.70297 0.00000 0.70294 0.00000
|
|
7 6PY 0.70297 0.00000 0.70294 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70357
|
|
9 7PX 0.00000 0.01444 0.00000 0.01481 0.00000
|
|
10 7PY 0.01444 0.00000 0.01481 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01329
|
|
12 8PX 0.00000 -0.00274 0.00000 -0.00511 0.00000
|
|
13 8PY -0.00274 0.00000 -0.00511 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00449
|
|
15 9PX 0.00000 0.00076 0.00000 0.00085 0.00000
|
|
16 9PY 0.00076 0.00000 0.00085 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00120
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00084
|
|
19 10D+1 0.00000 -0.00003 0.00000 -0.00047 0.00000
|
|
20 10D-1 -0.00003 0.00000 -0.00047 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
24 11D+1 0.00000 0.00001 0.00000 0.00181 0.00000
|
|
25 11D-1 0.00001 0.00000 0.00181 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 -0.00255
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00097
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 -0.00207
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 -0.00580
|
|
33 6PX 0.00000 0.70297 0.00000 -0.70294 0.00000
|
|
34 6PY 0.70297 0.00000 -0.70294 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70357
|
|
36 7PX 0.00000 0.01444 0.00000 -0.01481 0.00000
|
|
37 7PY 0.01444 0.00000 -0.01481 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01329
|
|
39 8PX 0.00000 -0.00274 0.00000 0.00511 0.00000
|
|
40 8PY -0.00274 0.00000 0.00511 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00449
|
|
42 9PX 0.00000 0.00076 0.00000 -0.00085 0.00000
|
|
43 9PY 0.00076 0.00000 -0.00085 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00120
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
46 10D+1 0.00000 0.00003 0.00000 -0.00047 0.00000
|
|
47 10D-1 0.00003 0.00000 -0.00047 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00096
|
|
51 11D+1 0.00000 -0.00001 0.00000 0.00181 0.00000
|
|
52 11D-1 -0.00001 0.00000 0.00181 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-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 -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817
|
|
1 1 Si 1S 0.04538 0.04641 0.01208 0.00000 0.00000
|
|
2 2S -0.18593 -0.18821 -0.04923 0.00000 0.00000
|
|
3 3S 0.34205 0.37005 0.10261 0.00000 0.00000
|
|
4 4S 0.26710 0.39254 0.22387 0.00000 0.00000
|
|
5 5S -0.00160 -0.02601 0.05291 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.13878
|
|
7 6PY 0.00000 0.00000 0.00000 -0.13878 0.00000
|
|
8 6PZ 0.05754 -0.05290 -0.16179 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.31328
|
|
10 7PY 0.00000 0.00000 0.00000 0.31328 0.00000
|
|
11 7PZ -0.11302 0.12256 0.37414 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.33577
|
|
13 8PY 0.00000 0.00000 0.00000 0.33577 0.00000
|
|
14 8PZ -0.04299 0.09848 0.31827 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01744
|
|
16 9PY 0.00000 0.00000 0.00000 0.01744 0.00000
|
|
17 9PZ 0.00791 0.01361 0.01763 0.00000 0.00000
|
|
18 10D 0 0.03952 -0.01675 -0.04673 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07295
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.07295 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00382 -0.00124 -0.02298 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.04447
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.04447 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.04538 -0.04641 0.01208 0.00000 0.00000
|
|
29 2S -0.18593 0.18821 -0.04923 0.00000 0.00000
|
|
30 3S 0.34205 -0.37005 0.10261 0.00000 0.00000
|
|
31 4S 0.26710 -0.39254 0.22387 0.00000 0.00000
|
|
32 5S -0.00160 0.02601 0.05291 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.13878
|
|
34 6PY 0.00000 0.00000 0.00000 -0.13878 0.00000
|
|
35 6PZ -0.05754 -0.05290 0.16179 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.31328
|
|
37 7PY 0.00000 0.00000 0.00000 0.31328 0.00000
|
|
38 7PZ 0.11302 0.12256 -0.37414 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.33577
|
|
40 8PY 0.00000 0.00000 0.00000 0.33577 0.00000
|
|
41 8PZ 0.04299 0.09848 -0.31827 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.01744
|
|
43 9PY 0.00000 0.00000 0.00000 0.01744 0.00000
|
|
44 9PZ -0.00791 0.01361 -0.01763 0.00000 0.00000
|
|
45 10D 0 0.03952 0.01675 -0.04673 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.07295
|
|
47 10D-1 0.00000 0.00000 0.00000 0.07295 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00382 0.00124 -0.02298 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.04447
|
|
52 11D-1 0.00000 0.00000 0.00000 0.04447 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995
|
|
1 1 Si 1S 0.00000 0.00000 0.00878 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.05082 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.04401 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.55306 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 4.47461 0.00000 0.00000
|
|
6 6PX -0.11188 0.00000 0.00000 0.03653 0.00000
|
|
7 6PY 0.00000 -0.11188 0.00000 0.00000 0.03653
|
|
8 6PZ 0.00000 0.00000 0.00693 0.00000 0.00000
|
|
9 7PX 0.25134 0.00000 0.00000 -0.05690 0.00000
|
|
10 7PY 0.00000 0.25134 0.00000 0.00000 -0.05690
|
|
11 7PZ 0.00000 0.00000 0.00380 0.00000 0.00000
|
|
12 8PX 0.42826 0.00000 0.00000 -0.36833 0.00000
|
|
13 8PY 0.00000 0.42826 0.00000 0.00000 -0.36833
|
|
14 8PZ 0.00000 0.00000 -0.79123 0.00000 0.00000
|
|
15 9PX 0.77141 0.00000 0.00000 0.67418 0.00000
|
|
16 9PY 0.00000 0.77141 0.00000 0.00000 0.67418
|
|
17 9PZ 0.00000 0.00000 -2.04752 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01470 0.00000 0.00000
|
|
19 10D+1 0.03458 0.00000 0.00000 0.02916 0.00000
|
|
20 10D-1 0.00000 0.03458 0.00000 0.00000 0.02916
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.28367 0.00000 0.00000
|
|
24 11D+1 -0.03297 0.00000 0.00000 0.02552 0.00000
|
|
25 11D-1 0.00000 -0.03297 0.00000 0.00000 0.02552
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 -0.00878 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.05082 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.04401 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.55306 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -4.47461 0.00000 0.00000
|
|
33 6PX 0.11188 0.00000 0.00000 0.03653 0.00000
|
|
34 6PY 0.00000 0.11188 0.00000 0.00000 0.03653
|
|
35 6PZ 0.00000 0.00000 0.00693 0.00000 0.00000
|
|
36 7PX -0.25134 0.00000 0.00000 -0.05690 0.00000
|
|
37 7PY 0.00000 -0.25134 0.00000 0.00000 -0.05690
|
|
38 7PZ 0.00000 0.00000 0.00380 0.00000 0.00000
|
|
39 8PX -0.42826 0.00000 0.00000 -0.36833 0.00000
|
|
40 8PY 0.00000 -0.42826 0.00000 0.00000 -0.36833
|
|
41 8PZ 0.00000 0.00000 -0.79123 0.00000 0.00000
|
|
42 9PX -0.77141 0.00000 0.00000 0.67418 0.00000
|
|
43 9PY 0.00000 -0.77141 0.00000 0.00000 0.67418
|
|
44 9PZ 0.00000 0.00000 -2.04752 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.01470 0.00000 0.00000
|
|
46 10D+1 0.03458 0.00000 0.00000 -0.02916 0.00000
|
|
47 10D-1 0.00000 0.03458 0.00000 0.00000 -0.02916
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.28367 0.00000 0.00000
|
|
51 11D+1 -0.03297 0.00000 0.00000 -0.02552 0.00000
|
|
52 11D-1 0.00000 -0.03297 0.00000 0.00000 -0.02552
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(SGG)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018
|
|
1 1 Si 1S -0.01187 0.00231 0.00000 0.00000 -0.02147
|
|
2 2S 0.09171 -0.01765 0.00000 0.00000 0.06673
|
|
3 3S -0.00799 0.00161 0.00000 0.00000 -0.22731
|
|
4 4S -0.98113 0.40535 0.00000 0.00000 0.13537
|
|
5 5S 1.12063 0.06238 0.00000 0.00000 9.00643
|
|
6 6PX 0.00000 0.00000 0.00000 0.08817 0.00000
|
|
7 6PY 0.00000 0.00000 0.08817 0.00000 0.00000
|
|
8 6PZ 0.02501 0.02408 0.00000 0.00000 -0.04675
|
|
9 7PX 0.00000 0.00000 0.00000 -0.17966 0.00000
|
|
10 7PY 0.00000 0.00000 -0.17966 0.00000 0.00000
|
|
11 7PZ -0.04185 -0.05363 0.00000 0.00000 0.16500
|
|
12 8PX 0.00000 0.00000 0.00000 -0.52794 0.00000
|
|
13 8PY 0.00000 0.00000 -0.52794 0.00000 0.00000
|
|
14 8PZ -0.21769 -0.17817 0.00000 0.00000 -1.55166
|
|
15 9PX 0.00000 0.00000 0.00000 1.77255 0.00000
|
|
16 9PY 0.00000 0.00000 1.77255 0.00000 0.00000
|
|
17 9PZ 0.26860 1.41533 0.00000 0.00000 -2.60587
|
|
18 10D 0 -0.01440 0.05820 0.00000 0.00000 0.07736
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00874 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00874 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00685 -0.14594 0.00000 0.00000 0.70747
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.21264 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.21264 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S -0.01187 0.00231 0.00000 0.00000 0.02147
|
|
29 2S 0.09171 -0.01765 0.00000 0.00000 -0.06673
|
|
30 3S -0.00799 0.00161 0.00000 0.00000 0.22731
|
|
31 4S -0.98113 0.40535 0.00000 0.00000 -0.13537
|
|
32 5S 1.12063 0.06238 0.00000 0.00000 -9.00643
|
|
33 6PX 0.00000 0.00000 0.00000 -0.08817 0.00000
|
|
34 6PY 0.00000 0.00000 -0.08817 0.00000 0.00000
|
|
35 6PZ -0.02501 -0.02408 0.00000 0.00000 -0.04675
|
|
36 7PX 0.00000 0.00000 0.00000 0.17966 0.00000
|
|
37 7PY 0.00000 0.00000 0.17966 0.00000 0.00000
|
|
38 7PZ 0.04185 0.05363 0.00000 0.00000 0.16500
|
|
39 8PX 0.00000 0.00000 0.00000 0.52794 0.00000
|
|
40 8PY 0.00000 0.00000 0.52794 0.00000 0.00000
|
|
41 8PZ 0.21769 0.17817 0.00000 0.00000 -1.55166
|
|
42 9PX 0.00000 0.00000 0.00000 -1.77255 0.00000
|
|
43 9PY 0.00000 0.00000 -1.77255 0.00000 0.00000
|
|
44 9PZ -0.26860 -1.41533 0.00000 0.00000 -2.60587
|
|
45 10D 0 -0.01440 0.05820 0.00000 0.00000 -0.07736
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00874 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00874 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00685 -0.14594 0.00000 0.00000 -0.70747
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.21264 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.21264 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(DLTG)-- (DLTG)-- (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716
|
|
1 1 Si 1S 0.00000 0.00000 0.00610 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00993 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.12642 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.70409 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.78494 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.02193 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02193
|
|
8 6PZ 0.00000 0.00000 0.08637 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.03059 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.03059
|
|
11 7PZ 0.00000 0.00000 -0.17957 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.45201 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.45201
|
|
14 8PZ 0.00000 0.00000 -0.74903 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.16563 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.16563
|
|
17 9PZ 0.00000 0.00000 -0.83759 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.05861 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.07530 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.07530
|
|
21 10D+2 0.04549 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.04549 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.37677 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.65018 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.65018
|
|
26 11D+2 0.56030 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.56030 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 -0.00610 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00993 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.12642 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.70409 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -3.78494 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.02193 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.02193
|
|
35 6PZ 0.00000 0.00000 0.08637 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.03059 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.03059
|
|
38 7PZ 0.00000 0.00000 -0.17957 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.45201 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.45201
|
|
41 8PZ 0.00000 0.00000 -0.74903 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.16563 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.16563
|
|
44 9PZ 0.00000 0.00000 -0.83759 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.05861 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.07530 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.07530
|
|
48 10D+2 0.04549 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.04549 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.37677 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.65018 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.65018
|
|
53 11D+2 0.56030 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.56030 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847
|
|
1 1 Si 1S 0.00000 0.00000 -0.00617 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03419 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.18170 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.51469 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.64919 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.07200 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.07200
|
|
8 6PZ 0.00000 0.00000 -0.04756 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.16844 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.16844
|
|
11 7PZ 0.00000 0.00000 0.13657 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.47484 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.47484
|
|
14 8PZ 0.00000 0.00000 -0.15425 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.90705 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.90705
|
|
17 9PZ 0.00000 0.00000 1.03227 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.07682 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.03244 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03244
|
|
21 10D+2 0.01614 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.01614 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.09250 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.93505 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.93505
|
|
26 11D+2 0.95859 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.95859 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 -0.00617 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.03419 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.18170 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 1.51469 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.64919 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.07200 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.07200
|
|
35 6PZ 0.00000 0.00000 0.04756 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.16844 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.16844
|
|
38 7PZ 0.00000 0.00000 -0.13657 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 1.47484 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 1.47484
|
|
41 8PZ 0.00000 0.00000 0.15425 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.90705 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.90705
|
|
44 9PZ 0.00000 0.00000 -1.03227 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.07682 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.03244 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03244
|
|
48 10D+2 -0.01614 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 -0.01614 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -1.09250 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 1.93505 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 1.93505
|
|
53 11D+2 -0.95859 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 -0.95859 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (SGG)--V
|
|
Eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056
|
|
1 1 Si 1S 0.01646 0.00000 0.00000 -0.06003 -0.02243
|
|
2 2S -0.22599 0.00000 0.00000 -0.14587 -0.13389
|
|
3 3S -0.17130 0.00000 0.00000 -1.39632 -0.69010
|
|
4 4S 5.35007 0.00000 0.00000 2.24551 -0.60739
|
|
5 5S 8.24332 0.00000 0.00000 -0.87420 0.42791
|
|
6 6PX 0.00000 -0.18470 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.18470 0.00000 0.00000
|
|
8 6PZ 0.09325 0.00000 0.00000 0.10384 -0.09666
|
|
9 7PX 0.00000 0.86395 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.86395 0.00000 0.00000
|
|
11 7PZ -0.16542 0.00000 0.00000 -0.50196 0.68024
|
|
12 8PX 0.00000 -0.81451 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.81451 0.00000 0.00000
|
|
14 8PZ -5.83393 0.00000 0.00000 0.67109 -1.05620
|
|
15 9PX 0.00000 0.28601 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.28601 0.00000 0.00000
|
|
17 9PZ -1.95162 0.00000 0.00000 -0.09629 -0.36390
|
|
18 10D 0 -0.05063 0.00000 0.00000 -0.05041 -0.44530
|
|
19 10D+1 0.00000 -0.30532 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.30532 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 2.27964 0.00000 0.00000 -0.13906 1.35172
|
|
24 11D+1 0.00000 0.24252 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.24252 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S -0.01646 0.00000 0.00000 -0.06003 -0.02243
|
|
29 2S 0.22599 0.00000 0.00000 -0.14587 -0.13389
|
|
30 3S 0.17130 0.00000 0.00000 -1.39632 -0.69010
|
|
31 4S -5.35007 0.00000 0.00000 2.24551 -0.60739
|
|
32 5S -8.24332 0.00000 0.00000 -0.87420 0.42791
|
|
33 6PX 0.00000 -0.18470 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 -0.18470 0.00000 0.00000
|
|
35 6PZ 0.09325 0.00000 0.00000 -0.10384 0.09666
|
|
36 7PX 0.00000 0.86395 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.86395 0.00000 0.00000
|
|
38 7PZ -0.16542 0.00000 0.00000 0.50196 -0.68024
|
|
39 8PX 0.00000 -0.81451 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 -0.81451 0.00000 0.00000
|
|
41 8PZ -5.83393 0.00000 0.00000 -0.67109 1.05620
|
|
42 9PX 0.00000 0.28601 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.28601 0.00000 0.00000
|
|
44 9PZ -1.95162 0.00000 0.00000 0.09629 0.36390
|
|
45 10D 0 0.05063 0.00000 0.00000 -0.05041 -0.44530
|
|
46 10D+1 0.00000 0.30532 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.30532 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -2.27964 0.00000 0.00000 -0.13906 1.35172
|
|
51 11D+1 0.00000 -0.24252 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.24252 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728
|
|
1 1 Si 1S 0.00000 0.00000 0.02684 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.49465 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.36404 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 6.19949 0.00000 0.00000
|
|
6 6PX 0.00000 0.20542 0.00000 -0.10570 0.00000
|
|
7 6PY 0.20542 0.00000 0.00000 0.00000 -0.10570
|
|
8 6PZ 0.00000 0.00000 -0.17257 0.00000 0.00000
|
|
9 7PX 0.00000 -1.01031 0.00000 0.44745 0.00000
|
|
10 7PY -1.01031 0.00000 0.00000 0.00000 0.44745
|
|
11 7PZ 0.00000 0.00000 0.81970 0.00000 0.00000
|
|
12 8PX 0.00000 2.14546 0.00000 -0.49317 0.00000
|
|
13 8PY 2.14546 0.00000 0.00000 0.00000 -0.49317
|
|
14 8PZ 0.00000 0.00000 -3.77858 0.00000 0.00000
|
|
15 9PX 0.00000 -0.34746 0.00000 0.13261 0.00000
|
|
16 9PY -0.34746 0.00000 0.00000 0.00000 0.13261
|
|
17 9PZ 0.00000 0.00000 -1.28593 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.41152 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.12994 0.00000 0.71070 0.00000
|
|
20 10D-1 -0.12994 0.00000 0.00000 0.00000 0.71070
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.64174 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.88327 0.00000 -0.55796 0.00000
|
|
25 11D-1 -0.88327 0.00000 0.00000 0.00000 -0.55796
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 -0.02684 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00437 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.49465 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -1.36404 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -6.19949 0.00000 0.00000
|
|
33 6PX 0.00000 -0.20542 0.00000 -0.10570 0.00000
|
|
34 6PY -0.20542 0.00000 0.00000 0.00000 -0.10570
|
|
35 6PZ 0.00000 0.00000 -0.17257 0.00000 0.00000
|
|
36 7PX 0.00000 1.01031 0.00000 0.44745 0.00000
|
|
37 7PY 1.01031 0.00000 0.00000 0.00000 0.44745
|
|
38 7PZ 0.00000 0.00000 0.81970 0.00000 0.00000
|
|
39 8PX 0.00000 -2.14546 0.00000 -0.49317 0.00000
|
|
40 8PY -2.14546 0.00000 0.00000 0.00000 -0.49317
|
|
41 8PZ 0.00000 0.00000 -3.77858 0.00000 0.00000
|
|
42 9PX 0.00000 0.34746 0.00000 0.13261 0.00000
|
|
43 9PY 0.34746 0.00000 0.00000 0.00000 0.13261
|
|
44 9PZ 0.00000 0.00000 -1.28593 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.41152 0.00000 0.00000
|
|
46 10D+1 0.00000 -0.12994 0.00000 -0.71070 0.00000
|
|
47 10D-1 -0.12994 0.00000 0.00000 0.00000 -0.71070
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.64174 0.00000 0.00000
|
|
51 11D+1 0.00000 -0.88327 0.00000 0.55796 0.00000
|
|
52 11D-1 -0.88327 0.00000 0.00000 0.00000 0.55796
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03354
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.10379
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.84454
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.83194
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.16773
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.11231
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.68796
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.65376
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.36622
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.64859
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.82757 0.00000 0.87522 0.00000 0.00000
|
|
22 10D-2 0.00000 0.82757 0.00000 0.87522 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.15538
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.43697 0.00000 -0.63947 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.43697 0.00000 -0.63947 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03354
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.10379
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.84454
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 -0.83194
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.16773
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11231
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.68796
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.65376
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.36622
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.64859
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.82757 0.00000 -0.87522 0.00000 0.00000
|
|
49 10D-2 0.00000 0.82757 0.00000 -0.87522 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.15538
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 -0.43697 0.00000 0.63947 0.00000 0.00000
|
|
54 11D-2 0.00000 -0.43697 0.00000 0.63947 0.00000
|
|
51 52 53 54
|
|
(PIG)--V (PIG)--V (SGU)--V (SGU)--V
|
|
Eigenvalues -- 0.85445 0.85445 0.95622 1.18094
|
|
1 1 Si 1S 0.00000 0.00000 -0.06784 -0.06006
|
|
2 2S 0.00000 0.00000 -0.38640 -0.67809
|
|
3 3S 0.00000 0.00000 -2.03939 -2.47116
|
|
4 4S 0.00000 0.00000 8.34302 11.87992
|
|
5 5S 0.00000 0.00000 4.35332 3.86327
|
|
6 6PX 0.05427 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.05427 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.16393 0.08757
|
|
9 7PX -0.24881 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.24881 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.85500 -0.32682
|
|
12 8PX 0.70849 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.70849 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -6.37078 -8.29470
|
|
15 9PX 0.39304 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.39304 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.94476 -0.72132
|
|
18 10D 0 0.00000 0.00000 -0.48483 1.26397
|
|
19 10D+1 0.99243 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.99243 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 2.03728 2.05016
|
|
24 11D+1 -0.97946 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.97946 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.06784 0.06006
|
|
29 2S 0.00000 0.00000 0.38640 0.67809
|
|
30 3S 0.00000 0.00000 2.03939 2.47116
|
|
31 4S 0.00000 0.00000 -8.34302 -11.87992
|
|
32 5S 0.00000 0.00000 -4.35332 -3.86327
|
|
33 6PX -0.05427 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 -0.05427 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.16393 0.08757
|
|
36 7PX 0.24881 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.24881 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.85500 -0.32682
|
|
39 8PX -0.70849 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 -0.70849 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -6.37078 -8.29470
|
|
42 9PX -0.39304 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 -0.39304 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.94476 -0.72132
|
|
45 10D 0 0.00000 0.00000 0.48483 -1.26397
|
|
46 10D+1 0.99243 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.99243 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -2.03728 -2.05016
|
|
51 11D+1 -0.97946 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.97946 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07613
|
|
2 2S -0.29457 1.14176
|
|
3 3S 0.02517 -0.10076 0.26580
|
|
4 4S 0.04158 -0.17371 0.25813 0.27746
|
|
5 5S -0.00080 0.00289 -0.00476 0.00129 0.00353
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00198 0.00767 -0.01800 -0.04082 -0.00270
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00545 -0.02202 0.04500 0.10176 0.01688
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00297 -0.00982 0.05503 0.09748 0.01427
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00121 -0.00484 0.00956 0.01139 0.00056
|
|
18 10D 0 0.00054 -0.00239 0.00251 -0.00647 -0.00211
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00091 -0.00435 -0.00170 -0.00433 -0.00117
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00009 -0.00017 0.00040 -0.00821 0.00101
|
|
29 2S -0.00017 -0.00043 -0.00289 0.03582 -0.00335
|
|
30 3S 0.00040 -0.00289 -0.00969 -0.02999 0.01465
|
|
31 4S -0.00821 0.03582 -0.02999 -0.03429 0.02148
|
|
32 5S 0.00101 -0.00335 0.01465 0.02148 0.00209
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00306 0.01249 -0.02265 0.00240 0.01363
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00639 -0.02614 0.04560 -0.00537 -0.02309
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00064 0.00477 0.01910 -0.02204 -0.01955
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00004 0.00031 0.00054 -0.00074 -0.00128
|
|
45 10D 0 0.00203 -0.00829 0.01492 0.00666 -0.00297
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00096 0.00454 -0.00042 -0.00391 -0.00128
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.00755
|
|
7 6PY 0.00000 1.00755
|
|
8 6PZ 0.00000 0.00000 1.02171
|
|
9 7PX -0.02292 0.00000 0.00000 0.09858
|
|
10 7PY 0.00000 -0.02292 0.00000 0.00000 0.09858
|
|
11 7PZ 0.00000 0.00000 -0.05503 0.00000 0.00000
|
|
12 8PX -0.05211 0.00000 0.00000 0.10508 0.00000
|
|
13 8PY 0.00000 -0.05211 0.00000 0.00000 0.10508
|
|
14 8PZ 0.00000 0.00000 -0.06406 0.00000 0.00000
|
|
15 9PX -0.00129 0.00000 0.00000 0.00549 0.00000
|
|
16 9PY 0.00000 -0.00129 0.00000 0.00000 0.00549
|
|
17 9PZ 0.00000 0.00000 -0.00385 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00974 0.00000 0.00000
|
|
19 10D+1 0.00977 0.00000 0.00000 -0.02286 0.00000
|
|
20 10D-1 0.00000 0.00977 0.00000 0.00000 -0.02286
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00546 0.00000 0.00000
|
|
24 11D+1 0.00745 0.00000 0.00000 -0.01391 0.00000
|
|
25 11D-1 0.00000 0.00745 0.00000 0.00000 -0.01391
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.00306 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.01249 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.02265 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00240 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.01363 0.00000 0.00000
|
|
33 6PX 0.01929 0.00000 0.00000 -0.04374 0.00000
|
|
34 6PY 0.00000 0.01929 0.00000 0.00000 -0.04374
|
|
35 6PZ 0.00000 0.00000 -0.02607 0.00000 0.00000
|
|
36 7PX -0.04374 0.00000 0.00000 0.09814 0.00000
|
|
37 7PY 0.00000 -0.04374 0.00000 0.00000 0.09814
|
|
38 7PZ 0.00000 0.00000 0.06077 0.00000 0.00000
|
|
39 8PX -0.04493 0.00000 0.00000 0.10523 0.00000
|
|
40 8PY 0.00000 -0.04493 0.00000 0.00000 0.10523
|
|
41 8PZ 0.00000 0.00000 0.04723 0.00000 0.00000
|
|
42 9PX -0.00248 0.00000 0.00000 0.00546 0.00000
|
|
43 9PY 0.00000 -0.00248 0.00000 0.00000 0.00546
|
|
44 9PZ 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00915 0.00000 0.00000
|
|
46 10D+1 -0.01044 0.00000 0.00000 0.02285 0.00000
|
|
47 10D-1 0.00000 -0.01044 0.00000 0.00000 0.02285
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00395 0.00000 0.00000
|
|
51 11D+1 -0.00491 0.00000 0.00000 0.01396 0.00000
|
|
52 11D-1 0.00000 -0.00491 0.00000 0.00000 0.01396
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.16812
|
|
12 8PX 0.00000 0.11277
|
|
13 8PY 0.00000 0.00000 0.11277
|
|
14 8PZ 0.13588 0.00000 0.00000 0.11335
|
|
15 9PX 0.00000 0.00585 0.00000 0.00000 0.00031
|
|
16 9PY 0.00000 0.00000 0.00585 0.00000 0.00000
|
|
17 9PZ 0.00736 0.00000 0.00000 0.00662 0.00000
|
|
18 10D 0 -0.02402 0.00000 0.00000 -0.01822 0.00000
|
|
19 10D+1 0.00000 -0.02449 0.00000 0.00000 -0.00127
|
|
20 10D-1 0.00000 0.00000 -0.02449 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00915 0.00000 0.00000 -0.00775 0.00000
|
|
24 11D+1 0.00000 -0.01494 0.00000 0.00000 -0.00077
|
|
25 11D-1 0.00000 0.00000 -0.01494 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S -0.00639 0.00000 0.00000 0.00064 0.00000
|
|
29 2S 0.02614 0.00000 0.00000 -0.00477 0.00000
|
|
30 3S -0.04560 0.00000 0.00000 -0.01910 0.00000
|
|
31 4S 0.00537 0.00000 0.00000 0.02204 0.00000
|
|
32 5S 0.02309 0.00000 0.00000 0.01955 0.00000
|
|
33 6PX 0.00000 -0.04493 0.00000 0.00000 -0.00248
|
|
34 6PY 0.00000 0.00000 -0.04493 0.00000 0.00000
|
|
35 6PZ 0.06077 0.00000 0.00000 0.04723 0.00000
|
|
36 7PX 0.00000 0.10523 0.00000 0.00000 0.00546
|
|
37 7PY 0.00000 0.00000 0.10523 0.00000 0.00000
|
|
38 7PZ -0.13773 0.00000 0.00000 -0.11193 0.00000
|
|
39 8PX 0.00000 0.11272 0.00000 0.00000 0.00586
|
|
40 8PY 0.00000 0.00000 0.11272 0.00000 0.00000
|
|
41 8PZ -0.11193 0.00000 0.00000 -0.09295 0.00000
|
|
42 9PX 0.00000 0.00586 0.00000 0.00000 0.00030
|
|
43 9PY 0.00000 0.00000 0.00586 0.00000 0.00000
|
|
44 9PZ -0.00405 0.00000 0.00000 -0.00392 0.00000
|
|
45 10D 0 -0.01989 0.00000 0.00000 -0.01492 0.00000
|
|
46 10D+1 0.00000 0.02450 0.00000 0.00000 0.00127
|
|
47 10D-1 0.00000 0.00000 0.02450 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00889 0.00000 0.00000 -0.00721 0.00000
|
|
51 11D+1 0.00000 0.01492 0.00000 0.00000 0.00078
|
|
52 11D-1 0.00000 0.00000 0.01492 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00031
|
|
17 9PZ 0.00000 0.00056
|
|
18 10D 0 0.00000 -0.00074 0.00403
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00532
|
|
20 10D-1 -0.00127 0.00000 0.00000 0.00000 0.00532
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00040 0.00125 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00324 0.00000
|
|
25 11D-1 -0.00077 0.00000 0.00000 0.00000 0.00324
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00004 0.00203 0.00000 0.00000
|
|
29 2S 0.00000 -0.00031 -0.00829 0.00000 0.00000
|
|
30 3S 0.00000 -0.00054 0.01492 0.00000 0.00000
|
|
31 4S 0.00000 0.00074 0.00666 0.00000 0.00000
|
|
32 5S 0.00000 0.00128 -0.00297 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.01044 0.00000
|
|
34 6PY -0.00248 0.00000 0.00000 0.00000 0.01044
|
|
35 6PZ 0.00000 0.00072 -0.00915 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.02285 0.00000
|
|
37 7PY 0.00546 0.00000 0.00000 0.00000 -0.02285
|
|
38 7PZ 0.00000 -0.00405 0.01989 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.02450 0.00000
|
|
40 8PY 0.00586 0.00000 0.00000 0.00000 -0.02450
|
|
41 8PZ 0.00000 -0.00392 0.01492 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00127 0.00000
|
|
43 9PY 0.00030 0.00000 0.00000 0.00000 -0.00127
|
|
44 9PZ 0.00000 -0.00019 0.00028 0.00000 0.00000
|
|
45 10D 0 0.00000 -0.00028 0.00346 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00532 0.00000
|
|
47 10D-1 0.00127 0.00000 0.00000 0.00000 -0.00532
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.00035 0.00120 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00325 0.00000
|
|
52 11D-1 0.00078 0.00000 0.00000 0.00000 -0.00325
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00059
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00198
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00454 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00042 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00391 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00491 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00491
|
|
35 6PZ 0.00000 0.00000 -0.00395 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.01396 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.01396
|
|
38 7PZ 0.00000 0.00000 0.00889 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.01492 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.01492
|
|
41 8PZ 0.00000 0.00000 0.00721 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00078 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00078
|
|
44 9PZ 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.00325 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00325
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00197 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00197
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 1.07613
|
|
29 2S 0.00000 0.00000 -0.29457 1.14176
|
|
30 3S 0.00000 0.00000 0.02517 -0.10076 0.26580
|
|
31 4S 0.00000 0.00000 0.04158 -0.17371 0.25813
|
|
32 5S 0.00000 0.00000 -0.00080 0.00289 -0.00476
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00198 -0.00767 0.01800
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00545 0.02202 -0.04500
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00297 0.00982 -0.05503
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00121 0.00484 -0.00956
|
|
45 10D 0 0.00000 0.00000 0.00054 -0.00239 0.00251
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00091 -0.00435 -0.00170
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.27746
|
|
32 5S 0.00129 0.00353
|
|
33 6PX 0.00000 0.00000 1.00755
|
|
34 6PY 0.00000 0.00000 0.00000 1.00755
|
|
35 6PZ 0.04082 0.00270 0.00000 0.00000 1.02171
|
|
36 7PX 0.00000 0.00000 -0.02292 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.02292 0.00000
|
|
38 7PZ -0.10176 -0.01688 0.00000 0.00000 -0.05503
|
|
39 8PX 0.00000 0.00000 -0.05211 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.05211 0.00000
|
|
41 8PZ -0.09748 -0.01427 0.00000 0.00000 -0.06406
|
|
42 9PX 0.00000 0.00000 -0.00129 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00129 0.00000
|
|
44 9PZ -0.01139 -0.00056 0.00000 0.00000 -0.00385
|
|
45 10D 0 -0.00647 -0.00211 0.00000 0.00000 -0.00974
|
|
46 10D+1 0.00000 0.00000 -0.00977 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00977 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00433 -0.00117 0.00000 0.00000 -0.00546
|
|
51 11D+1 0.00000 0.00000 -0.00745 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00745 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.09858
|
|
37 7PY 0.00000 0.09858
|
|
38 7PZ 0.00000 0.00000 0.16812
|
|
39 8PX 0.10508 0.00000 0.00000 0.11277
|
|
40 8PY 0.00000 0.10508 0.00000 0.00000 0.11277
|
|
41 8PZ 0.00000 0.00000 0.13588 0.00000 0.00000
|
|
42 9PX 0.00549 0.00000 0.00000 0.00585 0.00000
|
|
43 9PY 0.00000 0.00549 0.00000 0.00000 0.00585
|
|
44 9PZ 0.00000 0.00000 0.00736 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.02402 0.00000 0.00000
|
|
46 10D+1 0.02286 0.00000 0.00000 0.02449 0.00000
|
|
47 10D-1 0.00000 0.02286 0.00000 0.00000 0.02449
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00915 0.00000 0.00000
|
|
51 11D+1 0.01391 0.00000 0.00000 0.01494 0.00000
|
|
52 11D-1 0.00000 0.01391 0.00000 0.00000 0.01494
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.11335
|
|
42 9PX 0.00000 0.00031
|
|
43 9PY 0.00000 0.00000 0.00031
|
|
44 9PZ 0.00662 0.00000 0.00000 0.00056
|
|
45 10D 0 0.01822 0.00000 0.00000 0.00074 0.00403
|
|
46 10D+1 0.00000 0.00127 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00127 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00775 0.00000 0.00000 0.00040 0.00125
|
|
51 11D+1 0.00000 0.00077 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00532
|
|
47 10D-1 0.00000 0.00532
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
51 11D+1 0.00324 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00324 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00198
|
|
52 11D-1 0.00000 0.00198
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07613
|
|
2 2S -0.29457 1.14176
|
|
3 3S 0.02517 -0.10076 0.26580
|
|
4 4S 0.04158 -0.17371 0.25813 0.27746
|
|
5 5S -0.00080 0.00289 -0.00476 0.00129 0.00353
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00198 0.00767 -0.01800 -0.04082 -0.00270
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00545 -0.02202 0.04500 0.10176 0.01688
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00297 -0.00982 0.05503 0.09748 0.01427
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00121 -0.00484 0.00956 0.01139 0.00056
|
|
18 10D 0 0.00054 -0.00239 0.00251 -0.00647 -0.00211
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00091 -0.00435 -0.00170 -0.00433 -0.00117
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00009 -0.00017 0.00040 -0.00821 0.00101
|
|
29 2S -0.00017 -0.00043 -0.00289 0.03582 -0.00335
|
|
30 3S 0.00040 -0.00289 -0.00969 -0.02999 0.01465
|
|
31 4S -0.00821 0.03582 -0.02999 -0.03429 0.02148
|
|
32 5S 0.00101 -0.00335 0.01465 0.02148 0.00209
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00306 0.01249 -0.02265 0.00240 0.01363
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00639 -0.02614 0.04560 -0.00537 -0.02309
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00064 0.00477 0.01910 -0.02204 -0.01955
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00004 0.00031 0.00054 -0.00074 -0.00128
|
|
45 10D 0 0.00203 -0.00829 0.01492 0.00666 -0.00297
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00096 0.00454 -0.00042 -0.00391 -0.00128
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.98829
|
|
7 6PY 0.00000 0.98829
|
|
8 6PZ 0.00000 0.00000 1.02171
|
|
9 7PX 0.02056 0.00000 0.00000 0.00043
|
|
10 7PY 0.00000 0.02056 0.00000 0.00000 0.00043
|
|
11 7PZ 0.00000 0.00000 -0.05503 0.00000 0.00000
|
|
12 8PX -0.00551 0.00000 0.00000 -0.00012 0.00000
|
|
13 8PY 0.00000 -0.00551 0.00000 0.00000 -0.00012
|
|
14 8PZ 0.00000 0.00000 -0.06406 0.00000 0.00000
|
|
15 9PX 0.00113 0.00000 0.00000 0.00002 0.00000
|
|
16 9PY 0.00000 0.00113 0.00000 0.00000 0.00002
|
|
17 9PZ 0.00000 0.00000 -0.00385 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00974 0.00000 0.00000
|
|
19 10D+1 -0.00035 0.00000 0.00000 -0.00001 0.00000
|
|
20 10D-1 0.00000 -0.00035 0.00000 0.00000 -0.00001
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00546 0.00000 0.00000
|
|
24 11D+1 0.00128 0.00000 0.00000 0.00003 0.00000
|
|
25 11D-1 0.00000 0.00128 0.00000 0.00000 0.00003
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.00306 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.01249 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.02265 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00240 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.01363 0.00000 0.00000
|
|
33 6PX 0.00003 0.00000 0.00000 -0.00026 0.00000
|
|
34 6PY 0.00000 0.00003 0.00000 0.00000 -0.00026
|
|
35 6PZ 0.00000 0.00000 -0.02607 0.00000 0.00000
|
|
36 7PX -0.00026 0.00000 0.00000 -0.00001 0.00000
|
|
37 7PY 0.00000 -0.00026 0.00000 0.00000 -0.00001
|
|
38 7PZ 0.00000 0.00000 0.06077 0.00000 0.00000
|
|
39 8PX 0.00166 0.00000 0.00000 0.00004 0.00000
|
|
40 8PY 0.00000 0.00166 0.00000 0.00000 0.00004
|
|
41 8PZ 0.00000 0.00000 0.04723 0.00000 0.00000
|
|
42 9PX -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00915 0.00000 0.00000
|
|
46 10D+1 -0.00031 0.00000 0.00000 -0.00001 0.00000
|
|
47 10D-1 0.00000 -0.00031 0.00000 0.00000 -0.00001
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00395 0.00000 0.00000
|
|
51 11D+1 0.00126 0.00000 0.00000 0.00003 0.00000
|
|
52 11D-1 0.00000 0.00126 0.00000 0.00000 0.00003
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.16812
|
|
12 8PX 0.00000 0.00003
|
|
13 8PY 0.00000 0.00000 0.00003
|
|
14 8PZ 0.13588 0.00000 0.00000 0.11335
|
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
17 9PZ 0.00736 0.00000 0.00000 0.00662 0.00000
|
|
18 10D 0 -0.02402 0.00000 0.00000 -0.01822 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00915 0.00000 0.00000 -0.00775 0.00000
|
|
24 11D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S -0.00639 0.00000 0.00000 0.00064 0.00000
|
|
29 2S 0.02614 0.00000 0.00000 -0.00477 0.00000
|
|
30 3S -0.04560 0.00000 0.00000 -0.01910 0.00000
|
|
31 4S 0.00537 0.00000 0.00000 0.02204 0.00000
|
|
32 5S 0.02309 0.00000 0.00000 0.01955 0.00000
|
|
33 6PX 0.00000 0.00166 0.00000 0.00000 -0.00006
|
|
34 6PY 0.00000 0.00000 0.00166 0.00000 0.00000
|
|
35 6PZ 0.06077 0.00000 0.00000 0.04723 0.00000
|
|
36 7PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
38 7PZ -0.13773 0.00000 0.00000 -0.11193 0.00000
|
|
39 8PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
41 8PZ -0.11193 0.00000 0.00000 -0.09295 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00405 0.00000 0.00000 -0.00392 0.00000
|
|
45 10D 0 -0.01989 0.00000 0.00000 -0.01492 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00889 0.00000 0.00000 -0.00721 0.00000
|
|
51 11D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00056
|
|
18 10D 0 0.00000 -0.00074 0.00403
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00040 0.00125 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00004 0.00203 0.00000 0.00000
|
|
29 2S 0.00000 -0.00031 -0.00829 0.00000 0.00000
|
|
30 3S 0.00000 -0.00054 0.01492 0.00000 0.00000
|
|
31 4S 0.00000 0.00074 0.00666 0.00000 0.00000
|
|
32 5S 0.00000 0.00128 -0.00297 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
34 6PY -0.00006 0.00000 0.00000 0.00000 0.00031
|
|
35 6PZ 0.00000 0.00072 -0.00915 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
38 7PZ 0.00000 -0.00405 0.01989 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 -0.00392 0.01492 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 -0.00019 0.00028 0.00000 0.00000
|
|
45 10D 0 0.00000 -0.00028 0.00346 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.00035 0.00120 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00059
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 -0.00096 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00454 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00042 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00391 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00126 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00126
|
|
35 6PZ 0.00000 0.00000 -0.00395 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
38 7PZ 0.00000 0.00000 0.00889 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
41 8PZ 0.00000 0.00000 0.00721 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00120 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 1.07613
|
|
29 2S 0.00000 0.00000 -0.29457 1.14176
|
|
30 3S 0.00000 0.00000 0.02517 -0.10076 0.26580
|
|
31 4S 0.00000 0.00000 0.04158 -0.17371 0.25813
|
|
32 5S 0.00000 0.00000 -0.00080 0.00289 -0.00476
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00198 -0.00767 0.01800
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00545 0.02202 -0.04500
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00297 0.00982 -0.05503
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00121 0.00484 -0.00956
|
|
45 10D 0 0.00000 0.00000 0.00054 -0.00239 0.00251
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00091 -0.00435 -0.00170
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.27746
|
|
32 5S 0.00129 0.00353
|
|
33 6PX 0.00000 0.00000 0.98829
|
|
34 6PY 0.00000 0.00000 0.00000 0.98829
|
|
35 6PZ 0.04082 0.00270 0.00000 0.00000 1.02171
|
|
36 7PX 0.00000 0.00000 0.02056 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.02056 0.00000
|
|
38 7PZ -0.10176 -0.01688 0.00000 0.00000 -0.05503
|
|
39 8PX 0.00000 0.00000 -0.00551 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00551 0.00000
|
|
41 8PZ -0.09748 -0.01427 0.00000 0.00000 -0.06406
|
|
42 9PX 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00113 0.00000
|
|
44 9PZ -0.01139 -0.00056 0.00000 0.00000 -0.00385
|
|
45 10D 0 -0.00647 -0.00211 0.00000 0.00000 -0.00974
|
|
46 10D+1 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00433 -0.00117 0.00000 0.00000 -0.00546
|
|
51 11D+1 0.00000 0.00000 -0.00128 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00128 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.00043
|
|
37 7PY 0.00000 0.00043
|
|
38 7PZ 0.00000 0.00000 0.16812
|
|
39 8PX -0.00012 0.00000 0.00000 0.00003
|
|
40 8PY 0.00000 -0.00012 0.00000 0.00000 0.00003
|
|
41 8PZ 0.00000 0.00000 0.13588 0.00000 0.00000
|
|
42 9PX 0.00002 0.00000 0.00000 -0.00001 0.00000
|
|
43 9PY 0.00000 0.00002 0.00000 0.00000 -0.00001
|
|
44 9PZ 0.00000 0.00000 0.00736 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.02402 0.00000 0.00000
|
|
46 10D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00915 0.00000 0.00000
|
|
51 11D+1 -0.00003 0.00000 0.00000 0.00001 0.00000
|
|
52 11D-1 0.00000 -0.00003 0.00000 0.00000 0.00001
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.11335
|
|
42 9PX 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00662 0.00000 0.00000 0.00056
|
|
45 10D 0 0.01822 0.00000 0.00000 0.00074 0.00403
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00775 0.00000 0.00000 0.00040 0.00125
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00000
|
|
47 10D-1 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00059
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00000
|
|
52 11D-1 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15226
|
|
2 2S -0.15357 2.28352
|
|
3 3S -0.00146 -0.03732 0.53160
|
|
4 4S 0.00298 -0.09220 0.44056 0.55493
|
|
5 5S -0.00003 0.00075 -0.00515 0.00213 0.00705
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.00000 -0.00011 0.00002
|
|
29 2S 0.00000 0.00000 -0.00006 0.00377 -0.00047
|
|
30 3S 0.00000 -0.00006 -0.00242 -0.01539 0.00930
|
|
31 4S -0.00011 0.00377 -0.01539 -0.02929 0.02269
|
|
32 5S 0.00002 -0.00047 0.00930 0.02269 0.00309
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00049 0.00011 0.00030
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00002 -0.00102 0.01726 -0.00251 -0.00574
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00002 0.00127 0.01847 -0.02510 -0.01477
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00005 0.00040 -0.00082 -0.00150
|
|
45 10D 0 0.00003 -0.00094 0.00747 0.00223 -0.00023
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00005 0.00167 -0.00043 -0.00342 -0.00041
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.99584
|
|
7 6PY 0.00000 1.99584
|
|
8 6PZ 0.00000 0.00000 2.04342
|
|
9 7PX -0.00069 0.00000 0.00000 0.09900
|
|
10 7PY 0.00000 -0.00069 0.00000 0.00000 0.09900
|
|
11 7PZ 0.00000 0.00000 -0.03230 0.00000 0.00000
|
|
12 8PX -0.00464 0.00000 0.00000 0.06666 0.00000
|
|
13 8PY 0.00000 -0.00464 0.00000 0.00000 0.06666
|
|
14 8PZ 0.00000 0.00000 -0.01033 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00113 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00113
|
|
17 9PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00030 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00012
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX -0.00012 0.00000 0.00000 0.00608 0.00000
|
|
37 7PY 0.00000 -0.00012 0.00000 0.00000 0.00608
|
|
38 7PZ 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
39 8PX -0.00075 0.00000 0.00000 0.01917 0.00000
|
|
40 8PY 0.00000 -0.00075 0.00000 0.00000 0.01917
|
|
41 8PZ 0.00000 0.00000 -0.00339 0.00000 0.00000
|
|
42 9PX -0.00003 0.00000 0.00000 0.00073 0.00000
|
|
43 9PY 0.00000 -0.00003 0.00000 0.00000 0.00073
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
46 10D+1 -0.00014 0.00000 0.00000 0.00377 0.00000
|
|
47 10D-1 0.00000 -0.00014 0.00000 0.00000 0.00377
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
51 11D+1 -0.00015 0.00000 0.00000 0.00500 0.00000
|
|
52 11D-1 0.00000 -0.00015 0.00000 0.00000 0.00500
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.33625
|
|
12 8PX 0.00000 0.11281
|
|
13 8PY 0.00000 0.00000 0.11281
|
|
14 8PZ 0.17259 0.00000 0.00000 0.22669
|
|
15 9PX 0.00000 0.00368 0.00000 0.00000 0.00031
|
|
16 9PY 0.00000 0.00000 0.00368 0.00000 0.00000
|
|
17 9PZ 0.00303 0.00000 0.00000 0.00834 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00002 0.00000 0.00000 -0.00002 0.00000
|
|
29 2S -0.00102 0.00000 0.00000 0.00127 0.00000
|
|
30 3S 0.01726 0.00000 0.00000 0.01847 0.00000
|
|
31 4S -0.00251 0.00000 0.00000 -0.02510 0.00000
|
|
32 5S -0.00574 0.00000 0.00000 -0.01477 0.00000
|
|
33 6PX 0.00000 -0.00075 0.00000 0.00000 -0.00003
|
|
34 6PY 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
35 6PZ -0.00261 0.00000 0.00000 -0.00339 0.00000
|
|
36 7PX 0.00000 0.01917 0.00000 0.00000 0.00073
|
|
37 7PY 0.00000 0.00000 0.01917 0.00000 0.00000
|
|
38 7PZ 0.07683 0.00000 0.00000 0.06105 0.00000
|
|
39 8PX 0.00000 0.05029 0.00000 0.00000 0.00258
|
|
40 8PY 0.00000 0.00000 0.05029 0.00000 0.00000
|
|
41 8PZ 0.06105 0.00000 0.00000 0.05093 0.00000
|
|
42 9PX 0.00000 0.00258 0.00000 0.00000 0.00024
|
|
43 9PY 0.00000 0.00000 0.00258 0.00000 0.00000
|
|
44 9PZ -0.00016 0.00000 0.00000 -0.00098 0.00000
|
|
45 10D 0 0.01245 0.00000 0.00000 0.00167 0.00000
|
|
46 10D+1 0.00000 0.00532 0.00000 0.00000 0.00007
|
|
47 10D-1 0.00000 0.00000 0.00532 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00139 0.00000 0.00000 -0.00211 0.00000
|
|
51 11D+1 0.00000 0.00866 0.00000 0.00000 0.00021
|
|
52 11D-1 0.00000 0.00000 0.00866 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00031
|
|
17 9PZ 0.00000 0.00112
|
|
18 10D 0 0.00000 0.00000 0.00805
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00532
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00532
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00178 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00178
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
29 2S 0.00000 0.00005 -0.00094 0.00000 0.00000
|
|
30 3S 0.00000 0.00040 0.00747 0.00000 0.00000
|
|
31 4S 0.00000 -0.00082 0.00223 0.00000 0.00000
|
|
32 5S 0.00000 -0.00150 -0.00023 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
34 6PY -0.00003 0.00000 0.00000 0.00000 -0.00014
|
|
35 6PZ 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00377 0.00000
|
|
37 7PY 0.00073 0.00000 0.00000 0.00000 0.00377
|
|
38 7PZ 0.00000 -0.00016 0.01245 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00532 0.00000
|
|
40 8PY 0.00258 0.00000 0.00000 0.00000 0.00532
|
|
41 8PZ 0.00000 -0.00098 0.00167 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
43 9PY 0.00024 0.00000 0.00000 0.00000 0.00007
|
|
44 9PZ 0.00000 -0.00016 -0.00002 0.00000 0.00000
|
|
45 10D 0 0.00000 -0.00002 0.00154 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00172 0.00000
|
|
47 10D-1 0.00007 0.00000 0.00000 0.00000 0.00172
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 -0.00014 -0.00012 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
52 11D-1 0.00021 0.00000 0.00000 0.00000 0.00074
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00118
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00198
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00342 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
35 6PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00500 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00500
|
|
38 7PZ 0.00000 0.00000 0.00139 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00866 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00866
|
|
41 8PZ 0.00000 0.00000 -0.00211 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
44 9PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00074
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00048 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Si 1S 0.00000 0.00000 2.15226
|
|
29 2S 0.00000 0.00000 -0.15357 2.28352
|
|
30 3S 0.00000 0.00000 -0.00146 -0.03732 0.53160
|
|
31 4S 0.00000 0.00000 0.00298 -0.09220 0.44056
|
|
32 5S 0.00000 0.00000 -0.00003 0.00075 -0.00515
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.55493
|
|
32 5S 0.00213 0.00705
|
|
33 6PX 0.00000 0.00000 1.99584
|
|
34 6PY 0.00000 0.00000 0.00000 1.99584
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 2.04342
|
|
36 7PX 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 -0.00069 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.03230
|
|
39 8PX 0.00000 0.00000 -0.00464 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00464 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01033
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.09900
|
|
37 7PY 0.00000 0.09900
|
|
38 7PZ 0.00000 0.00000 0.33625
|
|
39 8PX 0.06666 0.00000 0.00000 0.11281
|
|
40 8PY 0.00000 0.06666 0.00000 0.00000 0.11281
|
|
41 8PZ 0.00000 0.00000 0.17259 0.00000 0.00000
|
|
42 9PX 0.00113 0.00000 0.00000 0.00368 0.00000
|
|
43 9PY 0.00000 0.00113 0.00000 0.00000 0.00368
|
|
44 9PZ 0.00000 0.00000 0.00303 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.22669
|
|
42 9PX 0.00000 0.00031
|
|
43 9PY 0.00000 0.00000 0.00031
|
|
44 9PZ 0.00834 0.00000 0.00000 0.00112
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00805
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00137
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00532
|
|
47 10D-1 0.00000 0.00532
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00118
|
|
51 11D+1 0.00178 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00178 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00198
|
|
52 11D-1 0.00000 0.00198
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 2.00006 1.00003 1.00003 0.00000
|
|
2 2S 2.00544 1.00272 1.00272 0.00000
|
|
3 3S 0.96234 0.48117 0.48117 0.00000
|
|
4 4S 0.86056 0.43028 0.43028 0.00000
|
|
5 5S 0.01703 0.00852 0.00852 0.00000
|
|
6 6PX 1.98932 0.99534 0.99398 0.00136
|
|
7 6PY 1.98932 0.99534 0.99398 0.00136
|
|
8 6PZ 1.99349 0.99674 0.99674 0.00000
|
|
9 7PX 0.20074 0.19433 0.00641 0.18793
|
|
10 7PY 0.20074 0.19433 0.00641 0.18793
|
|
11 7PZ 0.63653 0.31826 0.31826 0.00000
|
|
12 8PX 0.26376 0.26422 -0.00046 0.26469
|
|
13 8PY 0.26376 0.26422 -0.00046 0.26469
|
|
14 8PZ 0.48431 0.24216 0.24216 0.00000
|
|
15 9PX 0.00892 0.00889 0.00002 0.00887
|
|
16 9PY 0.00892 0.00889 0.00002 0.00887
|
|
17 9PZ 0.00902 0.00451 0.00451 0.00000
|
|
18 10D 0 0.03259 0.01629 0.01629 0.00000
|
|
19 10D+1 0.01858 0.01858 0.00000 0.01859
|
|
20 10D-1 0.01858 0.01858 0.00000 0.01859
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00137 -0.00069 -0.00069 0.00000
|
|
24 11D+1 0.01869 0.01863 0.00006 0.01857
|
|
25 11D-1 0.01869 0.01863 0.00006 0.01857
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Si 1S 2.00006 1.00003 1.00003 0.00000
|
|
29 2S 2.00544 1.00272 1.00272 0.00000
|
|
30 3S 0.96234 0.48117 0.48117 0.00000
|
|
31 4S 0.86056 0.43028 0.43028 0.00000
|
|
32 5S 0.01703 0.00852 0.00852 0.00000
|
|
33 6PX 1.98932 0.99534 0.99398 0.00136
|
|
34 6PY 1.98932 0.99534 0.99398 0.00136
|
|
35 6PZ 1.99349 0.99674 0.99674 0.00000
|
|
36 7PX 0.20074 0.19433 0.00641 0.18793
|
|
37 7PY 0.20074 0.19433 0.00641 0.18793
|
|
38 7PZ 0.63653 0.31826 0.31826 0.00000
|
|
39 8PX 0.26376 0.26422 -0.00046 0.26469
|
|
40 8PY 0.26376 0.26422 -0.00046 0.26469
|
|
41 8PZ 0.48431 0.24216 0.24216 0.00000
|
|
42 9PX 0.00892 0.00889 0.00002 0.00887
|
|
43 9PY 0.00892 0.00889 0.00002 0.00887
|
|
44 9PZ 0.00902 0.00451 0.00451 0.00000
|
|
45 10D 0 0.03259 0.01629 0.01629 0.00000
|
|
46 10D+1 0.01858 0.01858 0.00000 0.01859
|
|
47 10D-1 0.01858 0.01858 0.00000 0.01859
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00137 -0.00069 -0.00069 0.00000
|
|
51 11D+1 0.01869 0.01863 0.00006 0.01857
|
|
52 11D-1 0.01869 0.01863 0.00006 0.01857
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Si 13.446735 0.553265
|
|
2 Si 0.553265 13.446735
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Si 0.702833 0.297167
|
|
2 Si 0.297167 0.702833
|
|
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>= 193.4036
|
|
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= -26.9617 YY= -26.9617 ZZ= -32.8927
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.9770 YY= 1.9770 ZZ= -3.9541
|
|
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= -55.0152 YYYY= -55.0152 ZZZZ= -327.8469 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -18.3384 XXZZ= -55.2621 YYZZ= -55.2621
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.568245910203D+01 E-N=-1.470113665171D+03 KE= 5.776617536030D+02
|
|
Symmetry AG KE= 2.402888304177D+02
|
|
Symmetry B1G KE= 2.122014662009D-35
|
|
Symmetry B2G KE= 2.438240372898D+01
|
|
Symmetry B3G KE= 2.438240372898D+01
|
|
Symmetry AU KE= 1.489128365646D-34
|
|
Symmetry B1U KE= 2.382671689413D+02
|
|
Symmetry B2U KE= 2.517047339305D+01
|
|
Symmetry B3U KE= 2.517047339305D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -68.812614 92.242570
|
|
2 (SGU)--O -68.812611 92.243258
|
|
3 (SGG)--O -6.157003 13.254771
|
|
4 (SGU)--O -6.156785 13.252697
|
|
5 (SGG)--O -4.261431 12.195810
|
|
6 (PIU)--O -4.261431 12.191499
|
|
7 (PIU)--O -4.261321 12.191499
|
|
8 (PIG)--O -4.261321 12.191202
|
|
9 (PIG)--O -4.255741 12.191202
|
|
10 (SGU)--O -4.254801 12.212702
|
|
11 (SGG)--O -0.727118 1.331901
|
|
12 (SGU)--O -0.496391 1.424927
|
|
13 (SGG)--O -0.311680 1.119363
|
|
14 (PIU)--O -0.311680 0.787476
|
|
15 (PIU)--O -0.308172 0.787476
|
|
16 (PIG)--V 0.009561 0.561628
|
|
17 (PIG)--V 0.009561 0.561628
|
|
18 (SGU)--V 0.044889 0.108692
|
|
19 (PIU)--V 0.068259 0.136609
|
|
20 (PIU)--V 0.069952 0.136609
|
|
21 (SGG)--V 0.069952 0.246277
|
|
22 (SGG)--V 0.079338 0.122585
|
|
23 (PIG)--V 0.102834 0.420310
|
|
24 (PIG)--V 0.102834 0.420310
|
|
25 (SGU)--V 0.150184 0.516027
|
|
26 (DLTG)--V 0.163630 0.281294
|
|
27 (DLTG)--V 0.163630 0.281294
|
|
28 (SGU)--V 0.194305 0.553824
|
|
29 (PIU)--V 0.237161 0.379709
|
|
30 (PIU)--V 0.237161 0.379709
|
|
31 (DLTU)--V 0.270940 0.347306
|
|
32 (DLTU)--V 0.270940 0.347306
|
|
33 (SGG)--V 0.277321 0.462537
|
|
34 (PIG)--V 0.358473 0.571635
|
|
35 (PIG)--V 0.358473 0.571635
|
|
36 (SGU)--V 0.373026 1.080122
|
|
37 (PIU)--V 0.518668 1.638787
|
|
38 (PIU)--V 0.518668 1.638787
|
|
39 (SGG)--V 0.556618 1.748377
|
|
40 (SGG)--V 0.580562 1.101965
|
|
41 (PIG)--V 0.614515 1.917115
|
|
42 (PIG)--V 0.614515 1.917115
|
|
43 (SGU)--V 0.626544 1.839075
|
|
44 (PIU)--V 0.627283 1.300107
|
|
45 (PIU)--V 0.627283 1.300107
|
|
46 (DLTG)--V 0.652672 1.073324
|
|
47 (DLTG)--V 0.652672 1.073324
|
|
48 (DLTU)--V 0.720994 1.160185
|
|
49 (DLTU)--V 0.720994 1.160185
|
|
50 (SGG)--V 0.782989 1.715125
|
|
51 (PIG)--V 0.854450 1.404514
|
|
52 (PIG)--V 0.854450 1.404514
|
|
53 (SGU)--V 0.956222 2.442945
|
|
54 (SGU)--V 1.180938 1.795391
|
|
Total kinetic energy from orbitals= 5.792367057840D+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 0.325475 0.325475 -0.650950
|
|
2 Atom 0.325475 0.325475 -0.650950
|
|
--------------------------------------------------------
|
|
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 -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000
|
|
1 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0015 1.0000 0.0000
|
|
Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 -0.0015 0.0000
|
|
|
|
Baa -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000
|
|
2 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0015 1.0000 0.0000
|
|
Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 -0.0015 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 17:02:24 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Si2(3)\LOOS\05-Apr-
|
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
|
|
int\\G2\\0,3\Si\Si,1,2.27042797\\Version=ES64L-G09RevD.01\State=3-SGG\
|
|
HF=-577.7608055\MP2=-577.9099064\MP3=-577.9368285\PUHF=-577.7608055\PM
|
|
P2-0=-577.9099064\MP4SDQ=-577.9407355\CCSD=-577.9407078\CCSD(T)=-577.9
|
|
494019\RMSD=2.264e-09\PG=D*H [C*(Si1.Si1)]\\@
|
|
|
|
|
|
FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.
|
|
Job cpu time: 0 days 0 hours 1 minutes 26.2 seconds.
|
|
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 17:02:24 2019.
|