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srDFT_G2/Ref/Molecules/g09/VDZ/SiH3.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=SiH3.inp
Output=SiH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40045.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40046.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:11:22 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Si
X 1 1.
H 1 R 2 BETA
H 1 R 2 BETA 3 120. 0
H 1 R 2 BETA 3 -120. 0
Variables:
R 1.48481
BETA 107.8909
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 28 1 1 1
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 1 0 1.413007 0.000000 -0.456141
3 1 0 -0.706504 -1.223700 -0.456141
4 1 0 -0.706504 1.223700 -0.456141
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 Si 0.000000
2 H 1.484808 0.000000
3 H 1.484808 2.447400 0.000000
4 H 1.484808 2.447400 2.447400 0.000000
Stoichiometry H3Si(2)
Framework group C3V[C3(Si),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.080495
2 1 0 0.000000 1.413007 -0.375646
3 1 0 1.223700 -0.706504 -0.375646
4 1 0 -1.223700 -0.706504 -0.375646
---------------------------------------------------------------------
Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
Leave Link 202 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 65 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.152114449914
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.152114449914
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.152114449914
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.152114449914
0.2750000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.670196653469 -0.709867432932
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.670196653469 -0.709867432932
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.670196653469 -0.709867432932
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 12 S 3 bf 24 - 24 2.312458135004 -1.335098326734 -0.709867432932
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 13 S 1 bf 25 - 25 2.312458135004 -1.335098326734 -0.709867432932
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 14 P 1 bf 26 - 28 2.312458135004 -1.335098326734 -0.709867432932
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 15 S 3 bf 29 - 29 -2.312458135004 -1.335098326734 -0.709867432932
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 16 S 1 bf 30 - 30 -2.312458135004 -1.335098326734 -0.709867432932
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 17 P 1 bf 31 - 33 -2.312458135004 -1.335098326734 -0.709867432932
0.7270000000D+00 0.1000000000D+01
There are 23 symmetry adapted cartesian basis functions of A' symmetry.
There are 11 symmetry adapted cartesian basis functions of A" symmetry.
There are 22 symmetry adapted basis functions of A' symmetry.
There are 11 symmetry adapted basis functions of A" symmetry.
33 basis functions, 92 primitive gaussians, 34 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 15.6172260609 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:11:22 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 33 RedAO= T EigKep= 2.36D-02 NBF= 22 11
NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11
Leave Link 302 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -290.343523312241
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
(E) (E)
The electronic state of the initial guess is 2-A1.
Leave Link 401 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1035203.
IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450
LenX= 33369450 LenY= 33367853
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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -290.601797704543
DIIS: error= 3.46D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -290.601797704543 IErMin= 1 ErrMin= 3.46D-02
ErrMax= 3.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 2.82D-02
IDIUse=3 WtCom= 6.54D-01 WtEn= 3.46D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.276 Goal= None Shift= 0.000
GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.22D-03 MaxDP=6.94D-02 OVMax= 7.80D-02
Cycle 2 Pass 1 IDiag 1:
E= -290.611294604153 Delta-E= -0.009496899610 Rises=F Damp=T
DIIS: error= 1.77D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -290.611294604153 IErMin= 2 ErrMin= 1.77D-02
ErrMax= 1.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-03 BMatP= 2.82D-02
IDIUse=3 WtCom= 8.23D-01 WtEn= 1.77D-01
Coeff-Com: -0.997D+00 0.200D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.820D+00 0.182D+01
Gap= 0.258 Goal= None Shift= 0.000
RMSDP=2.77D-03 MaxDP=3.04D-02 DE=-9.50D-03 OVMax= 2.70D-02
Cycle 3 Pass 1 IDiag 1:
E= -290.622711580518 Delta-E= -0.011416976365 Rises=F Damp=F
DIIS: error= 6.71D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -290.622711580518 IErMin= 3 ErrMin= 6.71D-03
ErrMax= 6.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-04 BMatP= 7.37D-03
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.71D-02
Coeff-Com: -0.489D+00 0.915D+00 0.574D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.456D+00 0.854D+00 0.602D+00
Gap= 0.259 Goal= None Shift= 0.000
RMSDP=1.50D-03 MaxDP=3.17D-02 DE=-1.14D-02 OVMax= 2.19D-02
Cycle 4 Pass 1 IDiag 1:
E= -290.623354122983 Delta-E= -0.000642542465 Rises=F Damp=F
DIIS: error= 3.39D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -290.623354122983 IErMin= 4 ErrMin= 3.39D-03
ErrMax= 3.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 3.79D-04
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.39D-02
Coeff-Com: -0.199D-01 0.457D-01-0.882D+00 0.186D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.193D-01 0.441D-01-0.852D+00 0.183D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=1.04D-03 MaxDP=2.10D-02 DE=-6.43D-04 OVMax= 1.97D-02
Cycle 5 Pass 1 IDiag 1:
E= -290.623613289939 Delta-E= -0.000259166956 Rises=F Damp=F
DIIS: error= 5.92D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -290.623613289939 IErMin= 5 ErrMin= 5.92D-04
ErrMax= 5.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-06 BMatP= 9.64D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.92D-03
Coeff-Com: 0.639D-02-0.116D-01-0.784D-01-0.343D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.635D-02-0.116D-01-0.780D-01-0.341D-01 0.112D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=2.25D-04 MaxDP=4.09D-03 DE=-2.59D-04 OVMax= 4.24D-03
Cycle 6 Pass 1 IDiag 1:
E= -290.623621790695 Delta-E= -0.000008500756 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -290.623621790695 IErMin= 6 ErrMin= 1.78D-05
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.92D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01
Coeff: -0.973D-03 0.212D-02 0.920D-02 0.273D-03-0.852D-01 0.107D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=1.82D-05 MaxDP=4.82D-04 DE=-8.50D-06 OVMax= 1.58D-04
Cycle 7 Pass 1 IDiag 1:
E= -290.623621835061 Delta-E= -0.000000044366 Rises=F Damp=F
DIIS: error= 1.45D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -290.623621835061 IErMin= 7 ErrMin= 1.45D-05
ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 1.82D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02
Coeff-Com: 0.105D+01
Coeff: 0.236D-03-0.491D-03-0.175D-02 0.645D-02-0.441D-01-0.546D-02
Coeff: 0.105D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=6.99D-06 MaxDP=1.02D-04 DE=-4.44D-08 OVMax= 1.25D-04
Cycle 8 Pass 1 IDiag 1:
E= -290.623621841995 Delta-E= -0.000000006934 Rises=F Damp=F
DIIS: error= 1.46D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -290.623621841995 IErMin= 8 ErrMin= 1.46D-06
ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 2.35D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01
Coeff-Com: -0.238D+00 0.124D+01
Coeff: 0.335D-04-0.559D-04 0.348D-03-0.962D-03 0.997D-02-0.101D-01
Coeff: -0.238D+00 0.124D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=7.55D-07 MaxDP=1.94D-05 DE=-6.93D-09 OVMax= 8.77D-06
Cycle 9 Pass 1 IDiag 1:
E= -290.623621842062 Delta-E= -0.000000000067 Rises=F Damp=F
DIIS: error= 1.46D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -290.623621842062 IErMin= 9 ErrMin= 1.46D-07
ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 3.04D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02
Coeff-Com: 0.293D-01-0.202D+00 0.117D+01
Coeff: 0.176D-05-0.384D-05-0.762D-04 0.219D-03-0.130D-02 0.194D-02
Coeff: 0.293D-01-0.202D+00 0.117D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=4.63D-08 MaxDP=7.63D-07 DE=-6.71D-11 OVMax= 9.75D-07
Cycle 10 Pass 1 IDiag 1:
E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.35D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -290.623621842063 IErMin=10 ErrMin= 1.35D-08
ErrMax= 1.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-15 BMatP= 3.08D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03
Coeff-Com: 0.505D-02-0.277D-01-0.339D-01 0.106D+01
Coeff: -0.233D-06 0.188D-06-0.829D-05 0.265D-04-0.253D-03 0.186D-03
Coeff: 0.505D-02-0.277D-01-0.339D-01 0.106D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=1.16D-08 MaxDP=2.75D-07 DE=-6.82D-13 OVMax= 1.07D-07
Cycle 11 Pass 1 IDiag 1:
E= -290.623621842063 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.30D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -290.623621842063 IErMin=11 ErrMin= 1.30D-09
ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-17 BMatP= 3.93D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04
Coeff-Com: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01
Coeff: -0.316D-07 0.107D-06 0.115D-05-0.471D-05 0.500D-04-0.524D-04
Coeff: -0.102D-02 0.699D-02-0.173D-01-0.135D+00 0.115D+01
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=9.70D-10 MaxDP=9.21D-09 DE=-5.68D-13 OVMax= 5.63D-09
SCF Done: E(ROHF) = -290.623621842 A.U. after 11 cycles
NFock= 11 Conv=0.97D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 2.906118241647D+02 PE=-7.240870581643D+02 EE= 1.272343860967D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 00:11:23 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.99D-04
Largest core mixing into a valence orbital is 9.38D-05
Largest valence mixing into a core orbital is 2.09D-04
Largest core mixing into a valence orbital is 9.25D-05
Range of M.O.s used for correlation: 6 33
NBasis= 33 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25
Singles contribution to E2= -0.9342172983D-03
Leave Link 801 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33355458
LASXX= 19092 LTotXX= 19092 LenRXX= 40978
LTotAB= 21886 MaxLAS= 54096 LenRXY= 0
NonZer= 60070 LenScr= 720896 LnRSAI= 54096
LnScr1= 720896 LExtra= 0 Total= 1536866
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 3 LenV= 33355458
LASXX= 14686 LTotXX= 14686 LenRXX= 26971
LTotAB= 12285 MaxLAS= 40572 LenRXY= 0
NonZer= 41657 LenScr= 720896 LnRSAI= 40572
LnScr1= 720896 LExtra= 0 Total= 1509335
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4721583631D-02 E2= -0.8567211669D-02
alpha-beta T2 = 0.3614534237D-01 E2= -0.8314438151D-01
beta-beta T2 = 0.1496284987D-02 E2= -0.2963203699D-02
ANorm= 0.1021364940D+01
E2 = -0.9560901417D-01 EUMP2 = -0.29071923085624D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.29062362184D+03 E(PMP2)= -0.29071923086D+03
Leave Link 804 at Tue Mar 26 00:11:24 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=983723.
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= 561 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.22876261D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.9068359D-02 conv= 1.00D-05.
RLE energy= -0.0939451137
E3= -0.21192736D-01 EROMP3= -0.29074042359D+03
E4(SDQ)= -0.44355554D-02 ROMP4(SDQ)= -0.29074485915D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.93915251E-01 E(Corr)= -290.71753709
NORM(A)= 0.10205280D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0768261D-01 conv= 1.00D-05.
RLE energy= -0.0979950095
DE(Corr)= -0.11478120 E(CORR)= -290.73840304 Delta=-2.09D-02
NORM(A)= 0.10224189D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.7931827D-01 conv= 1.00D-05.
RLE energy= -0.1027584830
DE(Corr)= -0.11579791 E(CORR)= -290.73941975 Delta=-1.02D-03
NORM(A)= 0.10249801D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.4445657D-01 conv= 1.00D-05.
RLE energy= -0.1207713113
DE(Corr)= -0.11713694 E(CORR)= -290.74075879 Delta=-1.34D-03
NORM(A)= 0.10366174D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2678715D-02 conv= 1.00D-05.
RLE energy= -0.1284340755
DE(Corr)= -0.12198900 E(CORR)= -290.74561084 Delta=-4.85D-03
NORM(A)= 0.10425954D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.4421807D-02 conv= 1.00D-05.
RLE energy= -0.1223425787
DE(Corr)= -0.12399657 E(CORR)= -290.74761841 Delta=-2.01D-03
NORM(A)= 0.10378725D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.6112970D-04 conv= 1.00D-05.
RLE energy= -0.1224540536
DE(Corr)= -0.12240537 E(CORR)= -290.74602722 Delta= 1.59D-03
NORM(A)= 0.10379852D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.3055721D-04 conv= 1.00D-05.
RLE energy= -0.1224377301
DE(Corr)= -0.12243982 E(CORR)= -290.74606166 Delta=-3.44D-05
NORM(A)= 0.10379720D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.5121719D-05 conv= 1.00D-05.
RLE energy= -0.1224337173
DE(Corr)= -0.12243512 E(CORR)= -290.74605697 Delta= 4.70D-06
NORM(A)= 0.10379676D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.6266320D-05 conv= 1.00D-05.
RLE energy= -0.1224338195
DE(Corr)= -0.12243381 E(CORR)= -290.74605565 Delta= 1.31D-06
NORM(A)= 0.10379675D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.2746571D-06 conv= 1.00D-05.
RLE energy= -0.1224338585
DE(Corr)= -0.12243383 E(CORR)= -290.74605567 Delta=-1.76D-08
NORM(A)= 0.10379675D+01
CI/CC converged in 11 iterations to DelEn=-1.76D-08 Conv= 1.00D-07 ErrA1= 5.27D-06 Conv= 1.00D-05
Largest amplitude= 3.22D-02
Time for triples= 5.32 seconds.
T4(CCSD)= -0.22371953D-02
T5(CCSD)= 0.48108537D-04
CCSD(T)= -0.29074824476D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 7.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
(E) (E)
The electronic state is 2-A1.
Alpha occ. eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459
Alpha occ. eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425
Alpha virt. eigenvalues -- 0.16098 0.16098 0.18711 0.37803 0.41025
Alpha virt. eigenvalues -- 0.41025 0.44463 0.49760 0.49760 0.60414
Alpha virt. eigenvalues -- 0.60414 0.64063 0.80579 1.11544 1.11544
Alpha virt. eigenvalues -- 1.47525 1.59659 1.59659 1.74243 1.89323
Alpha virt. eigenvalues -- 1.89323 2.09535 2.25746 2.25746
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -68.79115 -6.14183 -4.25400 -4.24459 -4.24459
1 1 Si 1S 1.00084 -0.26475 0.00000 0.00000 -0.00015
2 2S -0.00312 1.03254 0.00000 0.00000 0.00057
3 3S 0.00063 0.03248 0.00000 0.00000 -0.00013
4 4S -0.00049 -0.01842 0.00000 0.00000 0.00087
5 5PX 0.00000 0.00000 0.99449 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.99449 0.00000
7 5PZ 0.00000 -0.00036 0.00000 0.00000 0.99446
8 6PX 0.00000 0.00000 0.01848 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.01848 0.00000
10 6PZ -0.00003 -0.00054 0.00000 0.00000 0.01910
11 7PX 0.00000 0.00000 -0.00348 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.00348 0.00000
13 7PZ 0.00006 0.00183 0.00000 0.00000 -0.00314
14 8D 0 -0.00002 0.00007 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00014 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00014 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00015 0.00000
18 8D-2 0.00000 0.00000 0.00015 0.00000 0.00000
19 2 H 1S -0.00006 -0.00084 0.00000 0.00101 -0.00036
20 2S 0.00010 0.00365 0.00000 0.00112 -0.00044
21 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
22 3PY 0.00004 0.00013 0.00000 -0.00095 0.00029
23 3PZ -0.00002 -0.00012 0.00000 0.00031 -0.00012
24 3 H 1S -0.00006 -0.00084 0.00087 -0.00050 -0.00036
25 2S 0.00010 0.00365 0.00097 -0.00056 -0.00044
26 3PX 0.00004 0.00011 -0.00071 0.00041 0.00025
27 3PY -0.00002 -0.00006 0.00041 -0.00024 -0.00015
28 3PZ -0.00002 -0.00012 0.00027 -0.00016 -0.00012
29 4 H 1S -0.00006 -0.00084 -0.00087 -0.00050 -0.00036
30 2S 0.00010 0.00365 -0.00097 -0.00056 -0.00044
31 3PX -0.00004 -0.00011 -0.00071 -0.00041 -0.00025
32 3PY -0.00002 -0.00006 -0.00041 -0.00024 -0.00015
33 3PZ -0.00002 -0.00012 -0.00027 -0.00016 -0.00012
6 7 8 9 10
(A1)--O (E)--O (E)--O (A1)--O (E)--V
Eigenvalues -- -0.73055 -0.49415 -0.49415 -0.33425 0.16098
1 1 Si 1S 0.05416 0.00000 0.00000 0.02528 0.00000
2 2S -0.21823 0.00000 0.00000 -0.11065 0.00000
3 3S 0.40212 0.00000 0.00000 0.19201 0.00000
4 4S 0.23784 0.00000 0.00000 0.43957 0.00000
5 5PX 0.00000 -0.16022 0.00000 0.00000 -0.08420
6 5PY 0.00000 0.00000 -0.16022 0.00000 0.00000
7 5PZ 0.04155 0.00000 0.00000 -0.19764 0.00000
8 6PX 0.00000 0.33815 0.00000 0.00000 0.14628
9 6PY 0.00000 0.00000 0.33815 0.00000 0.00000
10 6PZ -0.07897 0.00000 0.00000 0.47769 0.00000
11 7PX 0.00000 0.15146 0.00000 0.00000 1.69896
12 7PY 0.00000 0.00000 0.15146 0.00000 0.00000
13 7PZ -0.04057 0.00000 0.00000 0.45336 0.00000
14 8D 0 -0.02312 0.00000 0.00000 0.08741 0.00000
15 8D+1 0.00000 -0.04774 0.00000 0.00000 0.05304
16 8D-1 0.00000 0.00000 -0.04774 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.07600 0.00000 0.00000
18 8D-2 0.00000 -0.07600 0.00000 0.00000 0.08584
19 2 H 1S 0.20261 0.00000 0.36215 -0.08518 0.00000
20 2S 0.07103 0.00000 0.22225 -0.11732 0.00000
21 3PX 0.00000 0.00493 0.00000 0.00000 0.01531
22 3PY -0.01840 0.00000 -0.01843 0.00290 0.00000
23 3PZ 0.00500 0.00000 0.00750 0.00911 0.00000
24 3 H 1S 0.20261 0.31363 -0.18108 -0.08518 -0.12647
25 2S 0.07103 0.19247 -0.11112 -0.11732 -1.19963
26 3PX -0.01594 -0.01259 0.01011 0.00251 0.01542
27 3PY 0.00920 0.01011 -0.00091 -0.00145 -0.00007
28 3PZ 0.00500 0.00650 -0.00375 0.00911 0.00112
29 4 H 1S 0.20261 -0.31363 -0.18108 -0.08518 0.12647
30 2S 0.07103 -0.19247 -0.11112 -0.11732 1.19963
31 3PX 0.01594 -0.01259 -0.01011 -0.00251 0.01542
32 3PY 0.00920 -0.01011 -0.00091 -0.00145 0.00007
33 3PZ 0.00500 -0.00650 -0.00375 0.00911 -0.00112
11 12 13 14 15
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.16098 0.18711 0.37803 0.41025 0.41025
1 1 Si 1S 0.00000 0.03744 -0.05422 0.00000 0.00000
2 2S 0.00000 -0.18923 -0.15931 0.00000 0.00000
3 3S 0.00000 0.25756 -1.30900 0.00000 0.00000
4 4S 0.00000 2.26245 1.71225 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.22548 0.00000
6 5PY -0.08420 0.00000 0.00000 0.00000 -0.22548
7 5PZ 0.00000 0.04536 -0.05545 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 1.00019 0.00000
9 6PY 0.14628 0.00000 0.00000 0.00000 1.00019
10 6PZ 0.00000 -0.07635 0.29237 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.41055 0.00000
12 7PY 1.69896 0.00000 0.00000 0.00000 -0.41055
13 7PZ 0.00000 -0.92164 -0.51625 0.00000 0.00000
14 8D 0 0.00000 0.09243 0.39860 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.10175 0.00000
16 8D-1 0.05304 0.00000 0.00000 0.00000 -0.10175
17 8D+2 0.08584 0.00000 0.00000 0.00000 -0.18933
18 8D-2 0.00000 0.00000 0.00000 -0.18933 0.00000
19 2 H 1S -0.14604 -0.08346 -0.25140 0.00000 0.29507
20 2S -1.38522 -1.20090 -0.01818 0.00000 -0.89115
21 3PX 0.00000 0.00000 0.00000 0.01127 0.00000
22 3PY 0.01546 -0.00023 0.00333 0.00000 -0.00040
23 3PZ 0.00130 -0.00890 -0.01255 0.00000 0.00457
24 3 H 1S 0.07302 -0.08346 -0.25140 0.25554 -0.14753
25 2S 0.69261 -1.20090 -0.01818 -0.77176 0.44558
26 3PX -0.00007 -0.00020 0.00289 0.00252 0.00505
27 3PY 0.01534 0.00012 -0.00167 0.00505 0.00835
28 3PZ -0.00065 -0.00890 -0.01255 0.00396 -0.00228
29 4 H 1S 0.07302 -0.08346 -0.25140 -0.25554 -0.14753
30 2S 0.69261 -1.20090 -0.01818 0.77176 0.44558
31 3PX 0.00007 0.00020 -0.00289 0.00252 -0.00505
32 3PY 0.01534 0.00012 -0.00167 -0.00505 0.00835
33 3PZ -0.00065 -0.00890 -0.01255 -0.00396 -0.00228
16 17 18 19 20
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.44463 0.49760 0.49760 0.60414 0.60414
1 1 Si 1S -0.02960 0.00000 0.00000 0.00000 0.00000
2 2S -0.08364 0.00000 0.00000 0.00000 0.00000
3 3S -0.71071 0.00000 0.00000 0.00000 0.00000
4 4S 1.29596 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00240 0.00000 0.16154
6 5PY 0.00000 0.00240 0.00000 0.16154 0.00000
7 5PZ 0.26741 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.01345 0.00000 -0.65174
9 6PY 0.00000 -0.01345 0.00000 -0.65174 0.00000
10 6PZ -1.16810 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.04242 0.00000 1.91332
12 7PY 0.00000 0.04242 0.00000 1.91332 0.00000
13 7PZ 0.90216 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.08900 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.80440 0.00000 -0.52651
16 8D-1 0.00000 0.80440 0.00000 -0.52651 0.00000
17 8D+2 0.00000 -0.52376 0.00000 -0.78689 0.00000
18 8D-2 0.00000 0.00000 -0.52376 0.00000 -0.78689
19 2 H 1S 0.01867 -0.00838 0.00000 0.30057 0.00000
20 2S -0.30763 -0.01445 0.00000 -1.89970 0.00000
21 3PX 0.00000 0.00000 -0.04240 0.00000 -0.02667
22 3PY -0.00734 0.01554 0.00000 0.08340 0.00000
23 3PZ -0.02408 0.04747 0.00000 -0.03837 0.00000
24 3 H 1S 0.01867 0.00419 -0.00725 -0.15028 0.26030
25 2S -0.30763 0.00723 -0.01251 0.94985 -1.64519
26 3PX -0.00636 -0.02509 0.00105 -0.04766 0.05588
27 3PY 0.00367 -0.02792 -0.02509 0.00085 -0.04766
28 3PZ -0.02408 -0.02373 0.04111 0.01919 -0.03323
29 4 H 1S 0.01867 0.00419 0.00725 -0.15028 -0.26030
30 2S -0.30763 0.00723 0.01251 0.94985 1.64519
31 3PX 0.00636 0.02509 0.00105 0.04766 0.05588
32 3PY 0.00367 -0.02792 0.02509 0.00085 0.04766
33 3PZ -0.02408 -0.02373 -0.04111 0.01919 0.03323
21 22 23 24 25
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 0.64063 0.80579 1.11544 1.11544 1.47525
1 1 Si 1S -0.05883 -0.04122 0.00000 0.00000 0.00000
2 2S -0.25924 0.02739 0.00000 0.00000 0.00000
3 3S -1.59806 -0.68968 0.00000 0.00000 0.00000
4 4S 4.33784 1.48249 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.13454 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.13454 0.00000
7 5PZ -0.04767 -0.08942 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.48798 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.48798 0.00000
10 6PZ 0.19817 0.35149 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.02050 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.02050 0.00000
13 7PZ -0.94830 -0.36802 0.00000 0.00000 0.00000
14 8D 0 -0.90838 0.48636 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.50138 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.50138 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.74616 0.00000
18 8D-2 0.00000 0.00000 0.74616 0.00000 0.00000
19 2 H 1S 0.06804 0.76935 0.00000 1.18677 0.00000
20 2S -1.47982 -0.89508 0.00000 -0.59101 0.00000
21 3PX 0.00000 0.00000 0.05004 0.00000 0.57842
22 3PY 0.04624 0.02703 0.00000 0.12342 0.00000
23 3PZ 0.00740 -0.02365 0.00000 -0.01243 0.00000
24 3 H 1S 0.06804 0.76935 1.02777 -0.59338 0.00000
25 2S -1.47982 -0.89508 -0.51183 0.29551 0.00000
26 3PX 0.04005 0.02341 0.10507 -0.03177 -0.28921
27 3PY -0.02312 -0.01352 -0.03177 0.06838 -0.50092
28 3PZ 0.00740 -0.02365 -0.01076 0.00621 0.00000
29 4 H 1S 0.06804 0.76935 -1.02777 -0.59338 0.00000
30 2S -1.47982 -0.89508 0.51183 0.29551 0.00000
31 3PX -0.04005 -0.02341 0.10507 0.03177 -0.28921
32 3PY -0.02312 -0.01352 0.03177 0.06838 0.50092
33 3PZ 0.00740 -0.02365 0.01076 0.00621 0.00000
26 27 28 29 30
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 1.59659 1.59659 1.74243 1.89323 1.89323
1 1 Si 1S 0.00000 0.00000 -0.00591 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00698 0.00000 0.00000
3 3S 0.00000 0.00000 -0.13172 0.00000 0.00000
4 4S 0.00000 0.00000 0.20410 0.00000 0.00000
5 5PX 0.01258 0.00000 0.00000 0.01295 0.00000
6 5PY 0.00000 0.01258 0.00000 0.00000 0.01295
7 5PZ 0.00000 0.00000 0.04947 0.00000 0.00000
8 6PX -0.01954 0.00000 0.00000 -0.01303 0.00000
9 6PY 0.00000 -0.01954 0.00000 0.00000 -0.01303
10 6PZ 0.00000 0.00000 -0.15795 0.00000 0.00000
11 7PX -0.16996 0.00000 0.00000 -0.18954 0.00000
12 7PY 0.00000 -0.16996 0.00000 0.00000 -0.18954
13 7PZ 0.00000 0.00000 -0.22790 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.38646 0.00000 0.00000
15 8D+1 -0.32709 0.00000 0.00000 0.31038 0.00000
16 8D-1 0.00000 -0.32709 0.00000 0.00000 0.31038
17 8D+2 0.00000 -0.15189 0.00000 0.00000 -0.57765
18 8D-2 -0.15189 0.00000 0.00000 -0.57765 0.00000
19 2 H 1S 0.00000 -0.14666 0.05780 0.00000 -0.14105
20 2S 0.00000 0.13479 -0.08507 0.00000 0.13150
21 3PX 0.39870 0.00000 0.00000 0.83379 0.00000
22 3PY 0.00000 0.26361 0.14954 0.00000 -0.08749
23 3PZ 0.00000 0.70915 0.61528 0.00000 -0.43880
24 3 H 1S -0.12701 0.07333 0.05780 -0.12215 0.07052
25 2S 0.11673 -0.06739 -0.08507 0.11388 -0.06575
26 3PX 0.29738 0.05850 0.12951 0.14283 0.39893
27 3PY 0.05850 0.36492 -0.07477 0.39893 0.60347
28 3PZ 0.61414 -0.35457 0.61528 -0.38001 0.21940
29 4 H 1S 0.12701 0.07333 0.05780 0.12215 0.07052
30 2S -0.11673 -0.06739 -0.08507 -0.11388 -0.06575
31 3PX 0.29738 -0.05850 -0.12951 0.14283 -0.39893
32 3PY -0.05850 0.36492 -0.07477 -0.39893 0.60347
33 3PZ -0.61414 -0.35457 0.61528 0.38001 0.21940
31 32 33
(A1)--V (E)--V (E)--V
Eigenvalues -- 2.09535 2.25746 2.25746
1 1 Si 1S 0.03890 0.00000 0.00000
2 2S -0.07298 0.00000 0.00000
3 3S 0.68986 0.00000 0.00000
4 4S 1.04367 0.00000 0.00000
5 5PX 0.00000 -0.19151 0.00000
6 5PY 0.00000 0.00000 -0.19151
7 5PZ 0.06704 0.00000 0.00000
8 6PX 0.00000 1.18950 0.00000
9 6PY 0.00000 0.00000 1.18950
10 6PZ -0.43738 0.00000 0.00000
11 7PX 0.00000 0.52080 0.00000
12 7PY 0.00000 0.00000 0.52080
13 7PZ -0.17557 0.00000 0.00000
14 8D 0 -0.35837 0.00000 0.00000
15 8D+1 0.00000 -0.57670 0.00000
16 8D-1 0.00000 0.00000 -0.57670
17 8D+2 0.00000 0.00000 -0.87222
18 8D-2 0.00000 -0.87222 0.00000
19 2 H 1S -0.15243 0.00000 -0.66244
20 2S -0.57522 0.00000 -0.82045
21 3PX 0.00000 -0.02161 0.00000
22 3PY 0.72380 0.00000 1.13331
23 3PZ -0.19915 0.00000 -0.36359
24 3 H 1S -0.15243 -0.57369 0.33122
25 2S -0.57522 -0.71053 0.41022
26 3PX 0.62683 0.84458 -0.50009
27 3PY -0.36190 -0.50009 0.26712
28 3PZ -0.19915 -0.31488 0.18180
29 4 H 1S -0.15243 0.57369 0.33122
30 2S -0.57522 0.71053 0.41022
31 3PX -0.62683 0.84458 0.50009
32 3PY -0.36190 0.50009 0.26712
33 3PZ -0.19915 0.31488 0.18180
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07535
2 2S -0.29110 1.12601
3 3S 0.01866 -0.07547 0.19962
4 4S 0.02838 -0.11955 0.17945 0.25013
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01468
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00280 0.01300 -0.02138 -0.07612 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03580
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00791 -0.03617 0.05995 0.19122 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02773
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00884 -0.03942 0.07080 0.18960 0.00000
14 8D 0 0.00092 -0.00455 0.00749 0.03292 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00779
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01233
19 2 H 1S 0.00898 -0.03566 0.06509 0.01076 0.00000
20 2S 0.00001 0.00125 0.00615 -0.03475 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080
22 3PY -0.00091 0.00382 -0.00684 -0.00310 0.00000
23 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00000
24 3 H 1S 0.00898 -0.03566 0.06509 0.01076 -0.04939
25 2S 0.00001 0.00125 0.00615 -0.03475 -0.02987
26 3PX -0.00079 0.00331 -0.00592 -0.00269 0.00131
27 3PY 0.00046 -0.00191 0.00342 0.00155 -0.00122
28 3PZ 0.00052 -0.00222 0.00376 0.00520 -0.00077
29 4 H 1S 0.00898 -0.03566 0.06509 0.01076 0.04939
30 2S 0.00001 0.00125 0.00615 -0.03475 0.02987
31 3PX 0.00079 -0.00331 0.00592 0.00269 0.00131
32 3PY 0.00046 -0.00191 0.00342 0.00155 0.00122
33 3PZ 0.00052 -0.00222 0.00376 0.00520 0.00077
6 7 8 9 10
6 5PY 1.01468
7 5PZ 0.00000 1.02974
8 6PX 0.00000 0.00000 0.11469
9 6PY -0.03580 0.00000 0.00000 0.11469
10 6PZ 0.00000 -0.07870 0.00000 0.00000 0.23479
11 7PX 0.00000 0.00000 0.05115 0.00000 0.00000
12 7PY -0.02773 0.00000 0.00000 0.05115 0.00000
13 7PZ 0.00000 -0.09441 0.00000 0.00000 0.21971
14 8D 0 0.00000 -0.01824 0.00000 0.00000 0.04358
15 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000
16 8D-1 0.00779 0.00000 0.00000 -0.01614 0.00000
17 8D+2 0.01233 0.00000 0.00000 -0.02570 0.00000
18 8D-2 0.00000 0.00000 -0.02570 0.00000 0.00000
19 2 H 1S -0.05703 0.02490 0.00000 0.12248 -0.05669
20 2S -0.03450 0.02570 0.00000 0.07517 -0.06166
21 3PX 0.00000 0.00000 0.00167 0.00000 0.00000
22 3PY 0.00201 -0.00105 0.00000 -0.00625 0.00284
23 3PZ -0.00089 -0.00172 0.00000 0.00254 0.00395
24 3 H 1S 0.02851 0.02490 0.10607 -0.06124 -0.05669
25 2S 0.01725 0.02570 0.06510 -0.03759 -0.06166
26 3PX -0.00122 -0.00091 -0.00427 0.00343 0.00246
27 3PY -0.00010 0.00052 0.00343 -0.00031 -0.00142
28 3PZ 0.00044 -0.00172 0.00220 -0.00127 0.00395
29 4 H 1S 0.02851 0.02490 -0.10607 -0.06124 -0.05669
30 2S 0.01725 0.02570 -0.06510 -0.03759 -0.06166
31 3PX 0.00122 0.00091 -0.00427 -0.00343 -0.00246
32 3PY -0.00010 0.00052 -0.00343 -0.00031 -0.00142
33 3PZ 0.00044 -0.00172 -0.00220 -0.00127 0.00395
11 12 13 14 15
11 7PX 0.02295
12 7PY 0.00000 0.02295
13 7PZ 0.00000 0.00000 0.20719
14 8D 0 0.00000 0.00000 0.04057 0.00818
15 8D+1 -0.00723 0.00000 0.00000 0.00000 0.00228
16 8D-1 0.00000 -0.00723 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.01151 0.00000 0.00000 0.00000
18 8D-2 -0.01151 0.00000 0.00000 0.00000 0.00363
19 2 H 1S 0.00000 0.05485 -0.04684 -0.01213 0.00000
20 2S 0.00000 0.03366 -0.05606 -0.01190 0.00000
21 3PX 0.00075 0.00000 0.00000 0.00000 -0.00024
22 3PY 0.00000 -0.00279 0.00206 0.00068 0.00000
23 3PZ 0.00000 0.00113 0.00393 0.00068 0.00000
24 3 H 1S 0.04750 -0.02742 -0.04684 -0.01213 -0.01497
25 2S 0.02915 -0.01683 -0.05606 -0.01190 -0.00919
26 3PX -0.00190 0.00153 0.00178 0.00059 0.00060
27 3PY 0.00153 -0.00014 -0.00103 -0.00034 -0.00048
28 3PZ 0.00098 -0.00057 0.00393 0.00068 -0.00031
29 4 H 1S -0.04750 -0.02742 -0.04684 -0.01213 0.01497
30 2S -0.02915 -0.01683 -0.05606 -0.01190 0.00919
31 3PX -0.00190 -0.00153 -0.00178 -0.00059 0.00060
32 3PY -0.00153 -0.00014 -0.00103 -0.00034 0.00048
33 3PZ -0.00098 -0.00057 0.00393 0.00068 0.00031
16 17 18 19 20
16 8D-1 0.00228
17 8D+2 0.00363 0.00578
18 8D-2 0.00000 0.00000 0.00578
19 2 H 1S -0.01729 -0.02753 0.00000 0.17946
20 2S -0.01061 -0.01689 0.00000 0.10487 0.06822
21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000
22 3PY 0.00088 0.00140 0.00000 -0.01065 -0.00574
23 3PZ -0.00036 -0.00057 0.00000 0.00295 0.00095
24 3 H 1S 0.00864 0.01376 -0.02384 -0.01727 -0.01586
25 2S 0.00530 0.00845 -0.01463 -0.01586 -0.00587
26 3PX -0.00048 -0.00077 0.00096 0.00022 0.00082
27 3PY 0.00004 0.00007 -0.00077 0.00166 0.00062
28 3PZ 0.00018 0.00029 -0.00049 -0.00112 -0.00155
29 4 H 1S 0.00864 0.01376 0.02384 -0.01727 -0.01586
30 2S 0.00530 0.00845 0.01463 -0.01586 -0.00587
31 3PX 0.00048 0.00077 0.00096 -0.00022 -0.00082
32 3PY 0.00004 0.00007 0.00077 0.00166 0.00062
33 3PZ 0.00018 0.00029 0.00049 -0.00112 -0.00155
21 22 23 24 25
21 3PX 0.00002
22 3PY 0.00000 0.00069
23 3PZ 0.00000 -0.00020 0.00016
24 3 H 1S 0.00155 -0.00064 -0.00112 0.17946
25 2S 0.00095 0.00040 -0.00155 0.10487 0.06822
26 3PX -0.00006 0.00011 0.00002 -0.00922 -0.00497
27 3PY 0.00005 -0.00016 0.00003 0.00533 0.00287
28 3PZ 0.00003 0.00000 0.00008 0.00295 0.00095
29 4 H 1S -0.00155 -0.00064 -0.00112 -0.01727 -0.01586
30 2S -0.00095 0.00040 -0.00155 -0.01586 -0.00587
31 3PX -0.00006 -0.00011 -0.00002 0.00133 0.00013
32 3PY -0.00005 -0.00016 0.00003 -0.00102 -0.00102
33 3PZ -0.00003 0.00000 0.00008 -0.00112 -0.00155
26 27 28 29 30
26 3PX 0.00052
27 3PY -0.00029 0.00019
28 3PZ -0.00018 0.00010 0.00016
29 4 H 1S -0.00133 -0.00102 -0.00112 0.17946
30 2S -0.00013 -0.00102 -0.00155 0.10487 0.06822
31 3PX -0.00020 0.00003 0.00001 0.00922 0.00497
32 3PY -0.00003 -0.00001 -0.00003 0.00533 0.00287
33 3PZ -0.00001 -0.00003 0.00008 0.00295 0.00095
31 32 33
31 3PX 0.00052
32 3PY 0.00029 0.00019
33 3PZ 0.00018 0.00010 0.00016
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07471
2 2S -0.28830 1.11377
3 3S 0.01381 -0.05422 0.16276
4 4S 0.01727 -0.07092 0.09504 0.05691
5 5PX 0.00000 0.00000 0.00000 0.00000 1.01468
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00220 -0.00887 0.01657 0.01076 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.03580
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00417 0.01669 -0.03177 -0.01876 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02773
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00262 0.01074 -0.01625 -0.00968 0.00000
14 8D 0 -0.00129 0.00512 -0.00930 -0.00550 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00779
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.01233
19 2 H 1S 0.01114 -0.04508 0.08145 0.04820 0.00000
20 2S 0.00298 -0.01173 0.02868 0.01683 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00080
22 3PY -0.00099 0.00415 -0.00740 -0.00438 0.00000
23 3PZ 0.00028 -0.00121 0.00201 0.00119 0.00000
24 3 H 1S 0.01114 -0.04508 0.08145 0.04820 -0.04939
25 2S 0.00298 -0.01173 0.02868 0.01683 -0.02987
26 3PX -0.00086 0.00359 -0.00640 -0.00379 0.00131
27 3PY 0.00049 -0.00207 0.00370 0.00219 -0.00122
28 3PZ 0.00028 -0.00121 0.00201 0.00119 -0.00077
29 4 H 1S 0.01114 -0.04508 0.08145 0.04820 0.04939
30 2S 0.00298 -0.01173 0.02868 0.01683 0.02987
31 3PX 0.00086 -0.00359 0.00640 0.00379 0.00131
32 3PY 0.00049 -0.00207 0.00370 0.00219 0.00122
33 3PZ 0.00028 -0.00121 0.00201 0.00119 0.00077
6 7 8 9 10
6 5PY 1.01468
7 5PZ 0.00000 0.99067
8 6PX 0.00000 0.00000 0.11469
9 6PY -0.03580 0.00000 0.00000 0.11469
10 6PZ 0.00000 0.01571 0.00000 0.00000 0.00660
11 7PX 0.00000 0.00000 0.05115 0.00000 0.00000
12 7PY -0.02773 0.00000 0.00000 0.05115 0.00000
13 7PZ 0.00000 -0.00481 0.00000 0.00000 0.00314
14 8D 0 0.00000 -0.00096 0.00000 0.00000 0.00183
15 8D+1 0.00000 0.00000 -0.01614 0.00000 0.00000
16 8D-1 0.00779 0.00000 0.00000 -0.01614 0.00000
17 8D+2 0.01233 0.00000 0.00000 -0.02570 0.00000
18 8D-2 0.00000 0.00000 -0.02570 0.00000 0.00000
19 2 H 1S -0.05703 0.00807 0.00000 0.12248 -0.01601
20 2S -0.03450 0.00251 0.00000 0.07517 -0.00562
21 3PX 0.00000 0.00000 0.00167 0.00000 0.00000
22 3PY 0.00201 -0.00047 0.00000 -0.00625 0.00146
23 3PZ -0.00089 0.00008 0.00000 0.00254 -0.00040
24 3 H 1S 0.02851 0.00807 0.10607 -0.06124 -0.01601
25 2S 0.01725 0.00251 0.06510 -0.03759 -0.00562
26 3PX -0.00122 -0.00041 -0.00427 0.00343 0.00126
27 3PY -0.00010 0.00024 0.00343 -0.00031 -0.00073
28 3PZ 0.00044 0.00008 0.00220 -0.00127 -0.00040
29 4 H 1S 0.02851 0.00807 -0.10607 -0.06124 -0.01601
30 2S 0.01725 0.00251 -0.06510 -0.03759 -0.00562
31 3PX 0.00122 0.00041 -0.00427 -0.00343 -0.00126
32 3PY -0.00010 0.00024 -0.00343 -0.00031 -0.00073
33 3PZ 0.00044 0.00008 -0.00220 -0.00127 -0.00040
11 12 13 14 15
11 7PX 0.02295
12 7PY 0.00000 0.02295
13 7PZ 0.00000 0.00000 0.00166
14 8D 0 0.00000 0.00000 0.00094 0.00053
15 8D+1 -0.00723 0.00000 0.00000 0.00000 0.00228
16 8D-1 0.00000 -0.00723 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.01151 0.00000 0.00000 0.00000
18 8D-2 -0.01151 0.00000 0.00000 0.00000 0.00363
19 2 H 1S 0.00000 0.05485 -0.00822 -0.00468 0.00000
20 2S 0.00000 0.03366 -0.00287 -0.00164 0.00000
21 3PX 0.00075 0.00000 0.00000 0.00000 -0.00024
22 3PY 0.00000 -0.00279 0.00075 0.00043 0.00000
23 3PZ 0.00000 0.00113 -0.00020 -0.00012 0.00000
24 3 H 1S 0.04750 -0.02742 -0.00822 -0.00468 -0.01497
25 2S 0.02915 -0.01683 -0.00287 -0.00164 -0.00919
26 3PX -0.00190 0.00153 0.00065 0.00037 0.00060
27 3PY 0.00153 -0.00014 -0.00037 -0.00021 -0.00048
28 3PZ 0.00098 -0.00057 -0.00020 -0.00012 -0.00031
29 4 H 1S -0.04750 -0.02742 -0.00822 -0.00468 0.01497
30 2S -0.02915 -0.01683 -0.00287 -0.00164 0.00919
31 3PX -0.00190 -0.00153 -0.00065 -0.00037 0.00060
32 3PY -0.00153 -0.00014 -0.00037 -0.00021 0.00048
33 3PZ -0.00098 -0.00057 -0.00020 -0.00012 0.00031
16 17 18 19 20
16 8D-1 0.00228
17 8D+2 0.00363 0.00578
18 8D-2 0.00000 0.00000 0.00578
19 2 H 1S -0.01729 -0.02753 0.00000 0.17221
20 2S -0.01061 -0.01689 0.00000 0.09488 0.05445
21 3PX 0.00000 0.00000 -0.00037 0.00000 0.00000
22 3PY 0.00088 0.00140 0.00000 -0.01040 -0.00540
23 3PZ -0.00036 -0.00057 0.00000 0.00373 0.00202
24 3 H 1S 0.00864 0.01376 -0.02384 -0.02452 -0.02586
25 2S 0.00530 0.00845 -0.01463 -0.02586 -0.01964
26 3PX -0.00048 -0.00077 0.00096 0.00043 0.00112
27 3PY 0.00004 0.00007 -0.00077 0.00153 0.00045
28 3PZ 0.00018 0.00029 -0.00049 -0.00034 -0.00048
29 4 H 1S 0.00864 0.01376 0.02384 -0.02452 -0.02586
30 2S 0.00530 0.00845 0.01463 -0.02586 -0.01964
31 3PX 0.00048 0.00077 0.00096 -0.00043 -0.00112
32 3PY 0.00004 0.00007 0.00077 0.00153 0.00045
33 3PZ 0.00018 0.00029 0.00049 -0.00034 -0.00048
21 22 23 24 25
21 3PX 0.00002
22 3PY 0.00000 0.00068
23 3PZ 0.00000 -0.00023 0.00008
24 3 H 1S 0.00155 -0.00039 -0.00034 0.17221
25 2S 0.00095 0.00074 -0.00048 0.09488 0.05445
26 3PX -0.00006 0.00011 0.00000 -0.00901 -0.00468
27 3PY 0.00005 -0.00015 0.00004 0.00520 0.00270
28 3PZ 0.00003 -0.00002 0.00000 0.00373 0.00202
29 4 H 1S -0.00155 -0.00039 -0.00034 -0.02452 -0.02586
30 2S -0.00095 0.00074 -0.00048 -0.02586 -0.01964
31 3PX -0.00006 -0.00011 0.00000 0.00111 -0.00017
32 3PY -0.00005 -0.00015 0.00004 -0.00114 -0.00119
33 3PZ -0.00003 -0.00002 0.00000 -0.00034 -0.00048
26 27 28 29 30
26 3PX 0.00052
27 3PY -0.00028 0.00019
28 3PZ -0.00020 0.00012 0.00008
29 4 H 1S -0.00111 -0.00114 -0.00034 0.17221
30 2S 0.00017 -0.00119 -0.00048 0.09488 0.05445
31 3PX -0.00020 0.00003 0.00004 0.00901 0.00468
32 3PY -0.00003 -0.00002 -0.00002 0.00520 0.00270
33 3PZ -0.00004 -0.00002 0.00000 0.00373 0.00202
31 32 33
31 3PX 0.00052
32 3PY 0.00028 0.00019
33 3PZ 0.00020 0.00012 0.00008
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15005
2 2S -0.15103 2.23978
3 3S -0.00094 -0.02402 0.36238
4 4S 0.00163 -0.05055 0.23424 0.30704
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02936
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02102
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00447
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00006 -0.00265 0.03835 0.01914 0.00000
20 2S 0.00005 -0.00136 0.01727 -0.01168 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002
22 3PY 0.00001 -0.00035 0.00334 0.00101 0.00000
23 3PZ 0.00000 -0.00005 0.00044 0.00028 0.00000
24 3 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302
25 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229
26 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011
27 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007
28 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003
29 4 H 1S 0.00006 -0.00265 0.03835 0.01914 -0.00302
30 2S 0.00005 -0.00136 0.01727 -0.01168 -0.00229
31 3PX 0.00000 -0.00026 0.00251 0.00076 -0.00011
32 3PY 0.00000 -0.00009 0.00084 0.00025 -0.00007
33 3PZ 0.00000 -0.00005 0.00044 0.00028 -0.00003
6 7 8 9 10
6 5PY 2.02936
7 5PZ 0.00000 2.02041
8 6PX 0.00000 0.00000 0.22938
9 6PY -0.02102 0.00000 0.00000 0.22938
10 6PZ 0.00000 -0.01849 0.00000 0.00000 0.24139
11 7PX 0.00000 0.00000 0.06497 0.00000 0.00000
12 7PY -0.00447 0.00000 0.00000 0.06497 0.00000
13 7PZ 0.00000 -0.00800 0.00000 0.00000 0.14153
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00403 -0.00038 0.00000 0.09234 0.00885
20 2S -0.00305 -0.00040 0.00000 0.05499 0.00794
21 3PX 0.00000 0.00000 0.00049 0.00000 0.00000
22 3PY -0.00023 -0.00003 0.00000 0.00373 0.00062
23 3PZ -0.00004 0.00000 0.00000 0.00073 0.00036
24 3 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885
25 2S -0.00076 -0.00040 0.04124 0.01375 0.00794
26 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046
27 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015
28 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036
29 4 H 1S -0.00101 -0.00038 0.06925 0.02308 0.00885
30 2S -0.00076 -0.00040 0.04124 0.01375 0.00794
31 3PX -0.00007 -0.00002 0.00160 0.00132 0.00046
32 3PY 0.00000 -0.00001 0.00132 -0.00002 0.00015
33 3PZ -0.00001 0.00000 0.00055 0.00018 0.00036
11 12 13 14 15
11 7PX 0.04590
12 7PY 0.00000 0.04590
13 7PZ 0.00000 0.00000 0.20885
14 8D 0 0.00000 0.00000 0.00000 0.00871
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.04770 0.00773 0.00280 0.00000
20 2S 0.00000 0.04061 0.01148 0.00104 0.00000
21 3PX 0.00024 0.00000 0.00000 0.00000 0.00005
22 3PY 0.00000 0.00011 0.00017 0.00003 0.00000
23 3PZ 0.00000 0.00013 0.00054 -0.00010 0.00000
24 3 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611
25 2S 0.03046 0.01015 0.01148 0.00104 0.00173
26 3PX -0.00010 0.00024 0.00012 0.00002 0.00014
27 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012
28 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012
29 4 H 1S 0.03577 0.01192 0.00773 0.00280 0.00611
30 2S 0.03046 0.01015 0.01148 0.00104 0.00173
31 3PX -0.00010 0.00024 0.00012 0.00002 0.00014
32 3PY 0.00024 -0.00003 0.00004 0.00001 0.00012
33 3PZ 0.00010 0.00003 0.00054 -0.00010 -0.00012
16 17 18 19 20
16 8D-1 0.00456
17 8D+2 0.00000 0.01155
18 8D-2 0.00000 0.00000 0.01155
19 2 H 1S 0.00815 0.02009 0.00000 0.35167
20 2S 0.00231 0.00570 0.00000 0.13680 0.12267
21 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000
22 3PY 0.00033 0.00038 0.00000 0.00000 0.00000
23 3PZ -0.00016 0.00017 0.00000 0.00000 0.00000
24 3 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354
25 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692
26 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007
27 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007
28 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000
29 4 H 1S 0.00204 0.00502 0.01507 -0.00024 -0.00354
30 2S 0.00058 0.00143 0.00428 -0.00354 -0.00692
31 3PX 0.00012 -0.00012 0.00034 0.00000 -0.00007
32 3PY 0.00000 0.00004 -0.00012 0.00002 0.00007
33 3PZ -0.00004 0.00004 0.00012 0.00000 0.00000
21 22 23 24 25
21 3PX 0.00005
22 3PY 0.00000 0.00137
23 3PZ 0.00000 0.00000 0.00025
24 3 H 1S 0.00001 0.00001 0.00000 0.35167
25 2S 0.00007 -0.00007 0.00000 0.13680 0.12267
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 4 H 1S 0.00001 0.00001 0.00000 -0.00024 -0.00354
30 2S 0.00007 -0.00007 0.00000 -0.00354 -0.00692
31 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3PX 0.00104
27 3PY 0.00000 0.00038
28 3PZ 0.00000 0.00000 0.00025
29 4 H 1S 0.00002 0.00000 0.00000 0.35167
30 2S 0.00000 0.00000 0.00000 0.13680 0.12267
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33
31 3PX 0.00104
32 3PY 0.00000 0.00038
33 3PZ 0.00000 0.00000 0.00025
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00006 1.00003 1.00003 0.00000
2 2S 2.00093 1.00080 1.00014 0.00066
3 3S 0.74986 0.40417 0.34569 0.05847
4 4S 0.51864 0.31706 0.20158 0.11548
5 5PX 1.99282 0.99641 0.99641 0.00000
6 5PY 1.99282 0.99641 0.99641 0.00000
7 5PZ 1.99148 0.99700 0.99448 0.00251
8 6PX 0.50173 0.25086 0.25086 0.00000
9 6PY 0.50173 0.25086 0.25086 0.00000
10 6PZ 0.41772 0.39617 0.02155 0.37462
11 7PX 0.23959 0.11980 0.11980 0.00000
12 7PY 0.23959 0.11980 0.11980 0.00000
13 7PZ 0.40211 0.39366 0.00845 0.38521
14 8D 0 0.02002 0.01667 0.00335 0.01332
15 8D+1 0.02058 0.01029 0.01029 0.00000
16 8D-1 0.02058 0.01029 0.01029 0.00000
17 8D+2 0.05070 0.02535 0.02535 0.00000
18 8D-2 0.05070 0.02535 0.02535 0.00000
19 2 H 1S 0.71907 0.36512 0.35395 0.01117
20 2S 0.36344 0.18378 0.17966 0.00412
21 3PX 0.00073 0.00037 0.00037 0.00000
22 3PY 0.01034 0.00518 0.00515 0.00003
23 3PZ 0.00253 0.00189 0.00064 0.00126
24 3 H 1S 0.71907 0.36512 0.35395 0.01117
25 2S 0.36344 0.18378 0.17966 0.00412
26 3PX 0.00793 0.00398 0.00395 0.00002
27 3PY 0.00313 0.00157 0.00156 0.00001
28 3PZ 0.00253 0.00189 0.00064 0.00126
29 4 H 1S 0.71907 0.36512 0.35395 0.01117
30 2S 0.36344 0.18378 0.17966 0.00412
31 3PX 0.00793 0.00398 0.00395 0.00002
32 3PY 0.00313 0.00157 0.00156 0.00001
33 3PZ 0.00253 0.00189 0.00064 0.00126
Condensed to atoms (all electrons):
1 2 3 4
1 Si 12.586783 0.374962 0.374962 0.374962
2 H 0.374962 0.749595 -0.014223 -0.014223
3 H 0.374962 -0.014223 0.749595 -0.014223
4 H 0.374962 -0.014223 -0.014223 0.749595
Atomic-Atomic Spin Densities.
1 2 3 4
1 Si 1.038034 -0.029257 -0.029257 -0.029257
2 H -0.029257 0.034799 0.005518 0.005518
3 H -0.029257 0.005518 0.034799 0.005518
4 H -0.029257 0.005518 0.005518 0.034799
Mulliken charges and spin densities:
1 2
1 Si 0.288331 0.950263
2 H -0.096110 0.016579
3 H -0.096110 0.016579
4 H -0.096110 0.016579
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 59.5171
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.1726 Tot= 0.1726
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.2640 YY= -16.2640 ZZ= -16.2855
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0072 YY= 0.0072 ZZ= -0.0143
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -1.0301 ZZZ= -1.0448 XYY= 0.0000
XXY= 1.0301 XXZ= 0.5661 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.5661 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -43.8456 YYYY= -43.8456 ZZZZ= -31.7689 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1299 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.6152 XXZZ= -12.5848 YYZZ= -12.5848
XXYZ= 0.1299 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.561722606086D+01 E-N=-7.240870581682D+02 KE= 2.906118241647D+02
Symmetry A' KE= 2.645660863913D+02
Symmetry A" KE= 2.604573777341D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -68.791153 92.240538
2 (A1)--O -6.141826 13.248319
3 (E)--O -4.253996 12.199004
4 (E)--O -4.244587 12.199004
5 (A1)--O -4.244587 12.198665
6 (A1)--O -0.730553 1.057446
7 (E)--O -0.494152 0.823865
8 (E)--O -0.494152 0.823865
9 (A1)--O -0.334252 1.030412
10 (E)--V 0.160983 0.484818
11 (E)--V 0.160983 0.484818
12 (A1)--V 0.187112 0.854994
13 (A1)--V 0.378032 0.977856
14 (E)--V 0.410251 1.294925
15 (E)--V 0.410251 1.294925
16 (A1)--V 0.444632 1.682059
17 (E)--V 0.497604 0.954102
18 (E)--V 0.497604 0.954102
19 (E)--V 0.604136 1.328664
20 (E)--V 0.604136 1.328664
21 (A1)--V 0.640633 1.223395
22 (A1)--V 0.805785 1.927969
23 (E)--V 1.115439 2.084165
24 (E)--V 1.115439 2.084165
25 (A2)--V 1.475246 1.836028
26 (E)--V 1.596585 1.961085
27 (E)--V 1.596585 1.961085
28 (A1)--V 1.742425 2.126992
29 (E)--V 1.893235 2.256550
30 (E)--V 1.893235 2.256550
31 (A1)--V 2.095352 2.865335
32 (E)--V 2.257457 3.170199
33 (E)--V 2.257457 3.170199
Total kinetic energy from orbitals= 2.916422364223D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.52426 -465.92415 -166.25332 -155.41557
2 H(1) 0.00661 29.52923 10.53676 9.84989
3 H(1) 0.00661 29.52923 10.53676 9.84989
4 H(1) 0.00661 29.52923 10.53676 9.84989
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.680564 -0.680564 1.361128
2 Atom -0.016691 0.010010 0.006681
3 Atom 0.003335 -0.010016 0.006681
4 Atom 0.003335 -0.010016 0.006681
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.011066
3 Atom -0.011562 -0.009584 0.005533
4 Atom 0.011562 0.009584 0.005533
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.6806 72.197 25.762 24.082 0.9035 -0.4286 0.0000
1 Si(29) Bbb -0.6806 72.197 25.762 24.082 0.4286 0.9035 0.0000
Bcc 1.3611 -144.394 -51.523 -48.165 0.0000 0.0000 1.0000
Baa -0.0167 -8.906 -3.178 -2.971 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.0000 0.6524 0.7579
Bcc 0.0195 10.424 3.719 3.477 0.0000 0.7579 -0.6524
Baa -0.0167 -8.906 -3.178 -2.971 0.5000 0.8660 0.0000
3 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 0.5650 -0.3262 0.7579
Bcc 0.0195 10.424 3.719 3.477 0.6563 -0.3789 -0.6524
Baa -0.0167 -8.906 -3.178 -2.971 -0.5000 0.8660 0.0000
4 H(1) Bbb -0.0028 -1.518 -0.542 -0.506 -0.5650 -0.3262 0.7579
Bcc 0.0195 10.424 3.719 3.477 0.6563 0.3789 0.6524
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:11:44 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3Si1(2)\LOOS\26-Mar-201
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.48
480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.484
80778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF
=-290.6236218\MP2=-290.7192309\MP3=-290.7404236\PUHF=-290.6236218\PMP2
-0=-290.7192309\MP4SDQ=-290.7448591\CCSD=-290.7460557\CCSD(T)=-290.748
2448\RMSD=9.703e-10\PG=C03V [C3(Si1),3SGV(H1)]\\@
IT MATTERS NOT HOW DEEP YOU PLOW,
BUT HOW LONG YOU STAY IN THE FURROW.
Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:11:44 2019.
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