3176 lines
201 KiB
Plaintext
3176 lines
201 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=SiO.inp
|
||
|
Output=SiO.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193841.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193842.
|
||
|
|
||
|
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
|
||
|
27-Mar-2019
|
||
|
******************************************
|
||
|
-------------------------------------
|
||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||
|
-------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=1,11=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 Wed Mar 27 06:47:27 2019, MaxMem= 0 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 1
|
||
|
Si
|
||
|
O 1 sio
|
||
|
Variables:
|
||
|
sio 1.51283
|
||
|
|
||
|
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 16
|
||
|
AtmWgt= 27.9769284 15.9949146
|
||
|
NucSpn= 0 0
|
||
|
AtZEff= 0.0000000 0.0000000
|
||
|
NQMom= 0.0000000 0.0000000
|
||
|
NMagM= 0.0000000 0.0000000
|
||
|
AtZNuc= 14.0000000 8.0000000
|
||
|
Leave Link 101 at Wed Mar 27 06:47:27 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 8 0 0.000000 0.000000 1.512826
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry OSi
|
||
|
Framework group C*V[C*(OSi)]
|
||
|
Deg. of freedom 1
|
||
|
Full point group C*V NOp 4
|
||
|
Largest Abelian subgroup C2V NOp 4
|
||
|
Largest concise Abelian subgroup C1 NOp 1
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 14 0 0.000000 0.000000 0.550118
|
||
|
2 8 0 0.000000 0.000000 -0.962707
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177
|
||
|
Leave Link 202 at Wed Mar 27 06:47:27 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: CC-pVTZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 15 primitive shells out of 86 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.2549000000D+06 0.6238088535D-04
|
||
|
0.3819000000D+05 0.4845466693D-03
|
||
|
0.8690000000D+04 0.2539893209D-02
|
||
|
0.2462000000D+04 0.1056456546D-01
|
||
|
0.8048000000D+03 0.3680078696D-01
|
||
|
0.2913000000D+03 0.1072426597D+00
|
||
|
0.1136000000D+03 0.2473382989D+00
|
||
|
0.4675000000D+02 0.3897534068D+00
|
||
|
0.1982000000D+02 0.3006716394D+00
|
||
|
0.7708000000D+01 0.5650090631D-01
|
||
|
0.1402000000D+01 0.6226991515D-02
|
||
|
Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.2462000000D+04 -0.1752058729D-04
|
||
|
0.8048000000D+03 -0.2181197954D-03
|
||
|
0.2913000000D+03 -0.1903662287D-02
|
||
|
0.1136000000D+03 -0.1154945923D-01
|
||
|
0.4675000000D+02 -0.4976382836D-01
|
||
|
0.1982000000D+02 -0.9938072155D-01
|
||
|
0.7708000000D+01 0.9431175782D-01
|
||
|
0.3340000000D+01 0.5435385708D+00
|
||
|
0.1402000000D+01 0.4759770115D+00
|
||
|
Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.2462000000D+04 -0.1686141182D-05
|
||
|
0.8048000000D+03 0.4746598974D-05
|
||
|
0.1136000000D+03 0.2340735485D-03
|
||
|
0.4675000000D+02 0.9113181297D-03
|
||
|
0.1982000000D+02 0.4034121524D-02
|
||
|
0.7708000000D+01 -0.5457607873D-02
|
||
|
0.3340000000D+01 -0.7221273589D-01
|
||
|
0.1402000000D+01 -0.3182587179D+00
|
||
|
0.2070000000D+00 0.1142213504D+01
|
||
|
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.4387000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.7944000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.4815000000D+03 0.2085549471D-02
|
||
|
0.1139000000D+03 0.1667619837D-01
|
||
|
0.3623000000D+02 0.7753893526D-01
|
||
|
0.1334000000D+02 0.2313987378D+00
|
||
|
0.5252000000D+01 0.4239367733D+00
|
||
|
0.2120000000D+01 0.4277947460D+00
|
||
|
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.1139000000D+03 -0.2184944274D-03
|
||
|
0.3623000000D+02 -0.4051387665D-03
|
||
|
0.1334000000D+02 -0.7285939736D-02
|
||
|
0.5252000000D+01 -0.5757615037D-02
|
||
|
0.2120000000D+01 -0.5337060557D-01
|
||
|
0.2528000000D+00 0.1015139649D+01
|
||
|
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.8561000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.7889000000D-01 0.1000000000D+01
|
||
|
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.1590000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.4810000000D+00 0.1000000000D+01
|
||
|
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.039573247224
|
||
|
0.3360000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.1533000000D+05 0.5198089434D-03
|
||
|
0.2299000000D+04 0.4020256215D-02
|
||
|
0.5224000000D+03 0.2071282673D-01
|
||
|
0.1473000000D+03 0.8101055358D-01
|
||
|
0.4755000000D+02 0.2359629851D+00
|
||
|
0.1676000000D+02 0.4426534455D+00
|
||
|
0.6207000000D+01 0.3570644227D+00
|
||
|
Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.5224000000D+03 -0.4421150084D-04
|
||
|
0.1473000000D+03 -0.1225910413D-02
|
||
|
0.4755000000D+02 -0.1055177248D-01
|
||
|
0.1676000000D+02 -0.6744526326D-01
|
||
|
0.6207000000D+01 -0.1711986073D+00
|
||
|
0.6882000000D+00 0.1073298561D+01
|
||
|
Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.1752000000D+01 0.1000000000D+01
|
||
|
Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.2384000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.3446000000D+02 0.4116348957D-01
|
||
|
0.7749000000D+01 0.2577628359D+00
|
||
|
0.2280000000D+01 0.8024192744D+00
|
||
|
Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.7156000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.2140000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.2314000000D+01 0.1000000000D+01
|
||
|
Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.6450000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -1.819253182642
|
||
|
0.1428000000D+01 0.1000000000D+01
|
||
|
There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
|
||
|
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
|
||
|
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 28 symmetry adapted basis functions of A1 symmetry.
|
||
|
There are 6 symmetry adapted basis functions of A2 symmetry.
|
||
|
There are 15 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 15 symmetry adapted basis functions of B2 symmetry.
|
||
|
64 basis functions, 147 primitive gaussians, 74 cartesian basis functions
|
||
|
11 alpha electrons 11 beta electrons
|
||
|
nuclear repulsion energy 39.1769149851 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= 2 SFac= 1.00D+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 Wed Mar 27 06:47:28 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.
|
||
|
NBasis= 64 RedAO= T EigKep= 1.01D-02 NBF= 28 6 15 15
|
||
|
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
|
||
|
Leave Link 302 at Wed Mar 27 06:47:28 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 06:47:28 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -363.600136031888
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG)
|
||
|
Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
||
|
(PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA)
|
||
|
(DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI)
|
||
|
(PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI)
|
||
|
(SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
||
|
The electronic state of the initial guess is 1-SG.
|
||
|
Leave Link 401 at Wed Mar 27 06:47:28 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=4196146.
|
||
|
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
|
||
|
LenX= 32390381 LenY= 32384464
|
||
|
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -363.641526370576
|
||
|
DIIS: error= 8.22D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -363.641526370576 IErMin= 1 ErrMin= 8.22D-02
|
||
|
ErrMax= 8.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-01 BMatP= 3.69D-01
|
||
|
IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-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=7.43D-03 MaxDP=7.78D-02 OVMax= 3.06D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -363.724557484024 Delta-E= -0.083031113448 Rises=F Damp=T
|
||
|
DIIS: error= 2.46D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -363.724557484024 IErMin= 2 ErrMin= 2.46D-02
|
||
|
ErrMax= 2.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-02 BMatP= 3.69D-01
|
||
|
IDIUse=3 WtCom= 7.54D-01 WtEn= 2.46D-01
|
||
|
Coeff-Com: -0.712D-01 0.107D+01
|
||
|
Coeff-En: 0.809D-01 0.919D+00
|
||
|
Coeff: -0.337D-01 0.103D+01
|
||
|
Gap= 0.504 Goal= None Shift= 0.000
|
||
|
RMSDP=1.71D-03 MaxDP=3.12D-02 DE=-8.30D-02 OVMax= 1.89D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -363.834137461379 Delta-E= -0.109579977355 Rises=F Damp=F
|
||
|
DIIS: error= 1.10D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -363.834137461379 IErMin= 3 ErrMin= 1.10D-02
|
||
|
ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-03 BMatP= 4.23D-02
|
||
|
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
|
||
|
Coeff-Com: -0.123D+00 0.197D+00 0.925D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.109D+00 0.176D+00 0.934D+00
|
||
|
Gap= 0.479 Goal= None Shift= 0.000
|
||
|
RMSDP=6.29D-04 MaxDP=1.09D-02 DE=-1.10D-01 OVMax= 2.25D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -363.838562169094 Delta-E= -0.004424707715 Rises=F Damp=F
|
||
|
DIIS: error= 1.40D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -363.838562169094 IErMin= 4 ErrMin= 1.40D-03
|
||
|
ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-05 BMatP= 5.37D-03
|
||
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
|
||
|
Coeff-Com: 0.204D-01-0.487D-01-0.677D-01 0.110D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.201D-01-0.480D-01-0.668D-01 0.109D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=1.70D-04 MaxDP=2.79D-03 DE=-4.42D-03 OVMax= 5.31D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -363.838696763495 Delta-E= -0.000134594401 Rises=F Damp=F
|
||
|
DIIS: error= 2.73D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -363.838696763495 IErMin= 5 ErrMin= 2.73D-04
|
||
|
ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-06 BMatP= 8.02D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
|
||
|
Coeff-Com: 0.534D-02-0.515D-02-0.423D-01-0.178D+00 0.122D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.532D-02-0.514D-02-0.422D-01-0.178D+00 0.122D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=6.41D-05 MaxDP=8.65D-04 DE=-1.35D-04 OVMax= 2.09D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -363.838707917860 Delta-E= -0.000011154366 Rises=F Damp=F
|
||
|
DIIS: error= 8.98D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -363.838707917860 IErMin= 6 ErrMin= 8.98D-05
|
||
|
ErrMax= 8.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 4.08D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01
|
||
|
Coeff: -0.170D-02 0.268D-02 0.577D-02 0.117D-01-0.205D+00 0.119D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=1.05D-05 MaxDP=1.33D-04 DE=-1.12D-05 OVMax= 4.17D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -363.838708349792 Delta-E= -0.000000431932 Rises=F Damp=F
|
||
|
DIIS: error= 3.44D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -363.838708349792 IErMin= 7 ErrMin= 3.44D-05
|
||
|
ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 2.29D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00
|
||
|
Coeff-Com: 0.152D+01
|
||
|
Coeff: 0.475D-03-0.657D-03-0.236D-02-0.275D-02 0.691D-01-0.581D+00
|
||
|
Coeff: 0.152D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=3.62D-06 MaxDP=4.75D-05 DE=-4.32D-07 OVMax= 1.67D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -363.838708407952 Delta-E= -0.000000058160 Rises=F Damp=F
|
||
|
DIIS: error= 5.64D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -363.838708407952 IErMin= 8 ErrMin= 5.64D-06
|
||
|
ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-10 BMatP= 2.29D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01
|
||
|
Coeff-Com: -0.333D+00 0.130D+01
|
||
|
Coeff: -0.110D-04-0.178D-04 0.369D-03 0.576D-03-0.419D-02 0.329D-01
|
||
|
Coeff: -0.333D+00 0.130D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=8.60D-07 MaxDP=1.23D-05 DE=-5.82D-08 OVMax= 3.47D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -363.838708411247 Delta-E= -0.000000003295 Rises=F Damp=F
|
||
|
DIIS: error= 1.37D-06 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -363.838708411247 IErMin= 9 ErrMin= 1.37D-06
|
||
|
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 9.46D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01
|
||
|
Coeff-Com: -0.977D-01-0.397D-01 0.110D+01
|
||
|
Coeff: -0.335D-04 0.509D-04 0.111D-03 0.202D-03-0.378D-02 0.429D-01
|
||
|
Coeff: -0.977D-01-0.397D-01 0.110D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=2.11D-07 MaxDP=3.07D-06 DE=-3.29D-09 OVMax= 4.53D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -363.838708411329 Delta-E= -0.000000000081 Rises=F Damp=F
|
||
|
DIIS: error= 3.30D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -363.838708411329 IErMin=10 ErrMin= 3.30D-07
|
||
|
ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-12 BMatP= 4.49D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02
|
||
|
Coeff-Com: 0.131D-01-0.958D-02-0.156D+00 0.116D+01
|
||
|
Coeff: 0.202D-05-0.580D-06-0.292D-04-0.111D-03 0.753D-03-0.589D-02
|
||
|
Coeff: 0.131D-01-0.958D-02-0.156D+00 0.116D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=3.49D-08 MaxDP=4.48D-07 DE=-8.14D-11 OVMax= 1.20D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -363.838708411333 Delta-E= -0.000000000005 Rises=F Damp=F
|
||
|
DIIS: error= 2.48D-08 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -363.838708411333 IErMin=11 ErrMin= 2.48D-08
|
||
|
ErrMax= 2.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-14 BMatP= 4.12D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03
|
||
|
Coeff-Com: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01
|
||
|
Coeff: -0.621D-06 0.547D-06 0.935D-05 0.165D-04-0.145D-03 0.915D-03
|
||
|
Coeff: -0.195D-02 0.544D-02 0.997D-02-0.288D+00 0.127D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=7.32D-09 MaxDP=1.05D-07 DE=-4.55D-12 OVMax= 1.99D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -363.838708411 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.73D-08 -V/T= 2.0003
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.637129599621D+02 PE=-9.466034646103D+02 EE= 1.798748812518D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 06:47:30 2019, MaxMem= 33554432 cpu: 0.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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 3.49D-04
|
||
|
Largest core mixing into a valence orbital is 7.30D-05
|
||
|
Largest valence mixing into a core orbital is 3.49D-04
|
||
|
Largest core mixing into a valence orbital is 7.30D-05
|
||
|
Range of M.O.s used for correlation: 7 64
|
||
|
NBasis= 64 NAE= 11 NBE= 11 NFC= 6 NFV= 0
|
||
|
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
|
||
|
Singles contribution to E2= -0.2793384996D-14
|
||
|
Leave Link 801 at Wed Mar 27 06:47:30 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 33236924
|
||
|
LASXX= 116060 LTotXX= 116060 LenRXX= 116060
|
||
|
LTotAB= 124767 MaxLAS= 804750 LenRXY= 804750
|
||
|
NonZer= 854340 LenScr= 1769472 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2690282
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 33236924
|
||
|
LASXX= 116060 LTotXX= 116060 LenRXX= 804750
|
||
|
LTotAB= 103811 MaxLAS= 804750 LenRXY= 103811
|
||
|
NonZer= 854340 LenScr= 1769472 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 2678033
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1505148133D-01 E2= -0.4258226950D-01
|
||
|
alpha-beta T2 = 0.8975435143D-01 E2= -0.2516200503D+00
|
||
|
beta-beta T2 = 0.1505148133D-01 E2= -0.4258226950D-01
|
||
|
ANorm= 0.1058233110D+01
|
||
|
E2 = -0.3367845893D+00 EUMP2 = -0.36417549300059D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.36383870841D+03 E(PMP2)= -0.36417549300D+03
|
||
|
Leave Link 804 at Wed Mar 27 06:47:33 2019, MaxMem= 33554432 cpu: 2.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 6 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=4112034.
|
||
|
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= 2080 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= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
MP4(R+Q)= -0.55352257D-03
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 8.9934523D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3295174874
|
||
|
E3= 0.79808914D-02 EROMP3= -0.36416751211D+03
|
||
|
E4(SDQ)= -0.13530715D-01 ROMP4(SDQ)= -0.36418104282D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.32935722 E(Corr)= -364.16806563
|
||
|
NORM(A)= 0.10545472D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.5909950D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3275368543
|
||
|
DE(Corr)= -0.32092642 E(CORR)= -364.15963483 Delta= 8.43D-03
|
||
|
NORM(A)= 0.10541478D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.3593609D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3320002936
|
||
|
DE(Corr)= -0.32502415 E(CORR)= -364.16373256 Delta=-4.10D-03
|
||
|
NORM(A)= 0.10575116D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.9586308D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3425243840
|
||
|
DE(Corr)= -0.32680698 E(CORR)= -364.16551540 Delta=-1.78D-03
|
||
|
NORM(A)= 0.10905508D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.0445904D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3381462008
|
||
|
DE(Corr)= -0.34910866 E(CORR)= -364.18781707 Delta=-2.23D-02
|
||
|
NORM(A)= 0.10710455D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.7446519D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383491131
|
||
|
DE(Corr)= -0.33734673 E(CORR)= -364.17605514 Delta= 1.18D-02
|
||
|
NORM(A)= 0.10727477D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.6556446D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383424987
|
||
|
DE(Corr)= -0.33835738 E(CORR)= -364.17706579 Delta=-1.01D-03
|
||
|
NORM(A)= 0.10728710D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.2309590D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383463910
|
||
|
DE(Corr)= -0.33835595 E(CORR)= -364.17706436 Delta= 1.43D-06
|
||
|
NORM(A)= 0.10728804D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 6.7231554D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383439012
|
||
|
DE(Corr)= -0.33833934 E(CORR)= -364.17704775 Delta= 1.66D-05
|
||
|
NORM(A)= 0.10728926D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1958571D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383413470
|
||
|
DE(Corr)= -0.33834569 E(CORR)= -364.17705410 Delta=-6.36D-06
|
||
|
NORM(A)= 0.10728859D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 9.1885509D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383424544
|
||
|
DE(Corr)= -0.33834204 E(CORR)= -364.17705045 Delta= 3.65D-06
|
||
|
NORM(A)= 0.10728867D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1983178D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383426436
|
||
|
DE(Corr)= -0.33834263 E(CORR)= -364.17705104 Delta=-5.86D-07
|
||
|
NORM(A)= 0.10728870D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.0398948D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383427794
|
||
|
DE(Corr)= -0.33834267 E(CORR)= -364.17705108 Delta=-4.69D-08
|
||
|
NORM(A)= 0.10728874D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.4916699D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383428289
|
||
|
DE(Corr)= -0.33834280 E(CORR)= -364.17705121 Delta=-1.25D-07
|
||
|
NORM(A)= 0.10728876D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.5832304D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3383428436
|
||
|
DE(Corr)= -0.33834283 E(CORR)= -364.17705124 Delta=-2.83D-08
|
||
|
NORM(A)= 0.10728877D+01
|
||
|
CI/CC converged in 15 iterations to DelEn=-2.83D-08 Conv= 1.00D-07 ErrA1= 1.58D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 6.94D-02
|
||
|
Time for triples= 53.25 seconds.
|
||
|
T4(CCSD)= -0.19957817D-01
|
||
|
T5(CCSD)= 0.22002945D-02
|
||
|
CCSD(T)= -0.36419480876D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 06:52:23 2019, MaxMem= 33554432 cpu: 60.3
|
||
|
(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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
|
||
|
(SG)
|
||
|
Virtual (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
||
|
(PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA)
|
||
|
(DLTA) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (SG)
|
||
|
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG)
|
||
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977
|
||
|
Alpha occ. eigenvalues -- -4.26935 -1.25980 -0.60755 -0.47068 -0.47068
|
||
|
Alpha occ. eigenvalues -- -0.43520
|
||
|
Alpha virt. eigenvalues -- 0.04464 0.04464 0.15471 0.29299 0.34708
|
||
|
Alpha virt. eigenvalues -- 0.34708 0.37791 0.37791 0.39942 0.47034
|
||
|
Alpha virt. eigenvalues -- 0.47034 0.70340 0.84160 0.91765 0.91765
|
||
|
Alpha virt. eigenvalues -- 1.15457 1.15457 1.16707 1.16707 1.17971
|
||
|
Alpha virt. eigenvalues -- 1.17971 1.19458 1.19458 1.28565 1.38277
|
||
|
Alpha virt. eigenvalues -- 1.38277 1.45749 1.89585 1.96582 1.96582
|
||
|
Alpha virt. eigenvalues -- 2.18466 2.36771 2.36771 2.54495 2.54495
|
||
|
Alpha virt. eigenvalues -- 2.74800 3.17484 4.29185 4.29185 5.11946
|
||
|
Alpha virt. eigenvalues -- 5.61475 5.61475 5.65788 5.65788 5.72440
|
||
|
Alpha virt. eigenvalues -- 5.72440 5.86474 6.84501 6.84501 7.19069
|
||
|
Alpha virt. eigenvalues -- 7.19069 7.36225 9.33580
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -68.82017 -20.52886 -6.16852 -4.26977 -4.26977
|
||
|
1 1 Si 1S 1.00207 0.00002 -0.26726 0.00000 0.00000
|
||
|
2 2S -0.00728 0.00003 1.00417 0.00000 0.00000
|
||
|
3 3S 0.00058 0.00064 -0.01294 0.00000 0.00000
|
||
|
4 4S -0.00109 -0.00023 0.04934 0.00000 0.00000
|
||
|
5 5S -0.00014 -0.00065 0.00192 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.91978
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.91978 0.00000
|
||
|
8 6PZ -0.00003 0.00009 0.00263 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00308
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00308 0.00000
|
||
|
11 7PZ -0.00003 -0.00065 0.00275 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.13440
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.13440 0.00000
|
||
|
14 8PZ 0.00004 -0.00005 0.00039 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00013 0.00000
|
||
|
17 9PZ -0.00002 0.00050 0.00033 0.00000 0.00000
|
||
|
18 10D 0 0.00003 -0.00005 -0.00038 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00019 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 -0.00003 0.00065 -0.00169 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00109
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00109 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 12F 0 0.00000 -0.00044 0.00051 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00048
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.00048 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00001 0.97697 -0.00049 0.00000 0.00000
|
||
|
36 2S 0.00002 -0.00849 0.00116 0.00000 0.00000
|
||
|
37 3S -0.00002 0.04313 -0.00011 0.00000 0.00000
|
||
|
38 4S -0.00007 0.00316 0.00407 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00029
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00029 0.00000
|
||
|
41 5PZ -0.00001 0.00125 0.00038 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00076
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00076 0.00000
|
||
|
44 6PZ 0.00002 -0.00105 0.00210 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00046 0.00000
|
||
|
47 7PZ -0.00004 0.00043 0.00198 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00016 0.00014 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00002 -0.00017 0.00109 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00064
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00064 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00001 -0.00003 0.00040 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -4.26935 -1.25980 -0.60755 -0.47068 -0.47068
|
||
|
1 1 Si 1S 0.00061 0.02174 0.05002 0.00000 0.00000
|
||
|
2 2S -0.00184 -0.09027 -0.20022 0.00000 0.00000
|
||
|
3 3S 0.00052 0.14454 0.42006 0.00000 0.00000
|
||
|
4 4S -0.00040 0.02140 0.07255 0.00000 0.00000
|
||
|
5 5S 0.00024 0.02698 0.12373 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.08835 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.08835
|
||
|
8 6PZ 0.92176 0.08104 0.04228 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.20249 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.20249
|
||
|
11 7PZ 0.00313 -0.11660 -0.03761 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.02493 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.02493
|
||
|
14 8PZ 0.13020 -0.01661 -0.01592 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.11769 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.11769
|
||
|
17 9PZ -0.00021 -0.01305 0.06154 0.00000 0.00000
|
||
|
18 10D 0 0.00026 0.02438 -0.00295 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.05846 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.05846
|
||
|
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 0.00101 0.04849 0.03702 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.06365 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.06365
|
||
|
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 12F 0 -0.00039 -0.01810 -0.01129 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.02692 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.02692
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00186 -0.20442 0.06821 0.00000 0.00000
|
||
|
36 2S -0.00424 0.49753 -0.17690 0.00000 0.00000
|
||
|
37 3S -0.00075 0.13485 -0.05553 0.00000 0.00000
|
||
|
38 4S -0.00199 0.27069 -0.22241 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.30547 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.30547
|
||
|
41 5PZ -0.00227 0.04911 0.25963 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.39289 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.39289
|
||
|
44 6PZ -0.00394 0.06706 0.32235 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.30284 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.30284
|
||
|
47 7PZ -0.00072 0.00518 0.20776 0.00000 0.00000
|
||
|
48 8D 0 -0.00051 0.00371 0.00564 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00619 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00619
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.00120 0.01328 0.02039 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.02701 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.02701
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00044 0.00360 0.00360 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00432 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00432
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O V V V V
|
||
|
Eigenvalues -- -0.43520 0.04464 0.04464 0.15471 0.29299
|
||
|
1 1 Si 1S 0.03725 0.00000 0.00000 -0.00956 -0.06202
|
||
|
2 2S -0.14093 0.00000 0.00000 0.06290 -0.07584
|
||
|
3 3S 0.35072 0.00000 0.00000 -0.02906 -1.35318
|
||
|
4 4S 0.04352 0.00000 0.00000 0.01255 -0.11328
|
||
|
5 5S 0.42531 0.00000 0.00000 -0.61197 2.00238
|
||
|
6 6PX 0.00000 0.00000 -0.13764 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.13764 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.15481 0.00000 0.00000 -0.05013 0.05137
|
||
|
9 7PX 0.00000 0.00000 0.29552 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.29552 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.34587 0.00000 0.00000 0.04168 -0.79299
|
||
|
12 8PX 0.00000 0.00000 0.04623 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.04623 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.05375 0.00000 0.00000 0.02365 0.01811
|
||
|
15 9PX 0.00000 0.00000 0.76287 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.76287 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.12591 0.00000 0.00000 1.10709 0.29367
|
||
|
18 10D 0 -0.00214 0.00000 0.00000 0.17140 0.14068
|
||
|
19 10D+1 0.00000 0.00000 0.13633 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.13633 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 -0.05421 0.00000 0.00000 0.09108 0.08921
|
||
|
24 11D+1 0.00000 0.00000 0.04490 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.04490 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 12F 0 0.00592 0.00000 0.00000 0.00732 -0.06532
|
||
|
29 12F+1 0.00000 0.00000 -0.01495 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.01495 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S -0.00004 0.00000 0.00000 -0.06301 0.01649
|
||
|
36 2S 0.00466 0.00000 0.00000 0.07204 0.03084
|
||
|
37 3S 0.00374 0.00000 0.00000 0.04094 0.00299
|
||
|
38 4S 0.02183 0.00000 0.00000 0.65255 -0.70616
|
||
|
39 5PX 0.00000 0.00000 -0.13858 0.00000 0.00000
|
||
|
40 5PY 0.00000 -0.13858 0.00000 0.00000 0.00000
|
||
|
41 5PZ -0.19648 0.00000 0.00000 0.06309 0.05239
|
||
|
42 6PX 0.00000 0.00000 -0.15334 0.00000 0.00000
|
||
|
43 6PY 0.00000 -0.15334 0.00000 0.00000 0.00000
|
||
|
44 6PZ -0.24404 0.00000 0.00000 0.09069 0.02527
|
||
|
45 7PX 0.00000 0.00000 -0.26245 0.00000 0.00000
|
||
|
46 7PY 0.00000 -0.26245 0.00000 0.00000 0.00000
|
||
|
47 7PZ -0.19395 0.00000 0.00000 0.09765 -0.27507
|
||
|
48 8D 0 -0.00342 0.00000 0.00000 0.00251 0.00387
|
||
|
49 8D+1 0.00000 0.00000 0.00062 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00062 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.01778 0.00000 0.00000 0.00459 -0.05724
|
||
|
54 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00418 0.00000 0.00000 0.00216 -0.00283
|
||
|
59 10F+1 0.00000 0.00000 -0.00035 0.00000 0.00000
|
||
|
60 10F-1 0.00000 -0.00035 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.34708 0.34708 0.37791 0.37791 0.39942
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00042
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09617
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.23546
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.11744
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -1.24138
|
||
|
6 6PX 0.00000 0.00000 0.16726 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.16726 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.09597
|
||
|
9 7PX 0.00000 0.00000 -1.21160 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -1.21160 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.21207
|
||
|
12 8PX 0.00000 0.00000 -0.00422 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.00422 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.05801
|
||
|
15 9PX 0.00000 0.00000 1.21675 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 1.21675 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.42940
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.43861
|
||
|
19 10D+1 0.00000 0.00000 -0.33826 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.33826 0.00000
|
||
|
21 10D+2 0.96415 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.96415 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.18267
|
||
|
24 11D+1 0.00000 0.00000 -0.01940 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.01940 0.00000
|
||
|
26 11D+2 0.05492 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.05492 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.19204
|
||
|
29 12F+1 0.00000 0.00000 0.03488 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.03488 0.00000
|
||
|
31 12F+2 0.00656 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00656 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.04631
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.08436
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00658
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 2.41002
|
||
|
39 5PX 0.00000 0.00000 0.00332 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00332 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 -0.11882
|
||
|
42 6PX 0.00000 0.00000 0.02555 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.02555 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04451
|
||
|
45 7PX 0.00000 0.00000 -0.20657 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 -0.20657 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.58520
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00466
|
||
|
49 8D+1 0.00000 0.00000 -0.00066 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 -0.00066 0.00000
|
||
|
51 8D+2 0.00517 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00517 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.07802
|
||
|
54 9D+1 0.00000 0.00000 -0.03249 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 -0.03249 0.00000
|
||
|
56 9D+2 0.01049 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.01049 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00607
|
||
|
59 10F+1 0.00000 0.00000 -0.00119 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 -0.00119 0.00000
|
||
|
61 10F+2 0.00107 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00107 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.47034 0.47034 0.70340 0.84160 0.91765
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.05426 -0.01905 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.10753 -0.17851 0.00000
|
||
|
3 3S 0.00000 0.00000 -1.37754 -0.86436 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.24159 -0.24032 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.01707 0.13005 0.00000
|
||
|
6 6PX 0.00000 0.06770 0.00000 0.00000 -0.00952
|
||
|
7 6PY 0.06770 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.11610 0.06584 0.00000
|
||
|
9 7PX 0.00000 -0.44545 0.00000 0.00000 -0.16826
|
||
|
10 7PY -0.44545 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.90024 0.61006 0.00000
|
||
|
12 8PX 0.00000 -0.00914 0.00000 0.00000 0.01105
|
||
|
13 8PY -0.00914 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.01480 0.01344 0.00000
|
||
|
15 9PX 0.00000 -0.06187 0.00000 0.00000 -0.47554
|
||
|
16 9PY -0.06187 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.32846 -0.14436 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.85527 0.56384 0.00000
|
||
|
19 10D+1 0.00000 1.20697 0.00000 0.00000 0.36627
|
||
|
20 10D-1 1.20697 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 0.15602 -0.46113 0.00000
|
||
|
24 11D+1 0.00000 0.02413 0.00000 0.00000 0.35334
|
||
|
25 11D-1 0.02413 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 12F 0 0.00000 0.00000 -0.03965 0.33863 0.00000
|
||
|
29 12F+1 0.00000 0.02245 0.00000 0.00000 -0.23405
|
||
|
30 12F-1 0.02245 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.07323 -0.00214 0.00000
|
||
|
36 2S 0.00000 0.00000 0.24373 -0.15482 0.00000
|
||
|
37 3S 0.00000 0.00000 0.05407 -0.04654 0.00000
|
||
|
38 4S 0.00000 0.00000 1.44100 0.70180 0.00000
|
||
|
39 5PX 0.00000 0.14461 0.00000 0.00000 -0.19364
|
||
|
40 5PY 0.14461 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.06262 -0.19499 0.00000
|
||
|
42 6PX 0.00000 0.18146 0.00000 0.00000 -0.70936
|
||
|
43 6PY 0.18146 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.01101 -0.44824 0.00000
|
||
|
45 7PX 0.00000 0.65339 0.00000 0.00000 1.70478
|
||
|
46 7PY 0.65339 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 1.49445 1.65784 0.00000
|
||
|
48 8D 0 0.00000 0.00000 -0.02549 -0.03279 0.00000
|
||
|
49 8D+1 0.00000 -0.01315 0.00000 0.00000 -0.02195
|
||
|
50 8D-1 -0.01315 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.06798 0.13052 0.00000
|
||
|
54 9D+1 0.00000 0.02148 0.00000 0.00000 -0.01522
|
||
|
55 9D-1 0.02148 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00831 0.01686 0.00000
|
||
|
59 10F+1 0.00000 0.00065 0.00000 0.00000 0.00684
|
||
|
60 10F-1 0.00065 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.91765 1.15457 1.15457 1.16707 1.16707
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.00952 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 -0.16826 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 0.01105 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 -0.47554 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 0.36627 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.24908 0.00000 -0.75962 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.24908 0.00000 -0.75962
|
||
|
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 0.35334 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.34917 0.00000 1.19749 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.34917 0.00000 1.19749
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 -0.23405 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.89277 0.00000 0.27946 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.89277 0.00000 0.27946
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.19364 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY -0.70936 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 1.70478 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 -0.02195 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 -0.00447 0.00000 -0.00315 0.00000
|
||
|
52 8D-2 0.00000 0.00000 -0.00447 0.00000 -0.00315
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 -0.01522 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 -0.17462 0.00000 -0.01259 0.00000
|
||
|
57 9D-2 0.00000 0.00000 -0.17462 0.00000 -0.01259
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00684 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 -0.00013 0.00000 0.00684 0.00000
|
||
|
62 10F-2 0.00000 0.00000 -0.00013 0.00000 0.00684
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.17971 1.17971 1.19458 1.19458 1.28565
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00469
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06183
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.22433
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.16373
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.87522
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00225 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00225 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01163
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.15238 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.15238 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.54280
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.01125 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.01125 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04922
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.24906 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.24906 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.78170
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -1.38558
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -1.11130 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -1.11130 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 0.82949
|
||
|
24 11D+1 0.00000 0.00000 0.00000 1.13378 0.00000
|
||
|
25 11D-1 0.00000 0.00000 1.13378 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.92703
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.05535 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.05535 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.99987 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.99987 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.04128
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.22460
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.06454
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 2.16512
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.14869 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.14869 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06132
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.35942 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.35942 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.22120
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.91242 0.00000
|
||
|
46 7PY 0.00000 0.00000 -0.91242 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04698
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00978
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00105 0.00000
|
||
|
50 8D-1 0.00000 0.00000 -0.00105 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.10284
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.16326 0.00000
|
||
|
55 9D-1 0.00000 0.00000 -0.16326 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01096
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00037 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00350 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00350 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.38277 1.38277 1.45749 1.89585 1.96582
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.03281 -0.01206 0.00000
|
||
|
2 2S 0.00000 0.00000 0.26308 0.31011 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.22872 0.35769 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.48890 -0.26715 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.40763 0.06955 0.00000
|
||
|
6 6PX -0.03734 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.03734 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.12223 -0.12670 0.00000
|
||
|
9 7PX 0.09669 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.09669 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.24718 0.18391 0.00000
|
||
|
12 8PX 0.04583 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.04583 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.12980 0.10159 0.00000
|
||
|
15 9PX 0.23741 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.23741 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.92487 -0.15137 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.80241 0.00252 0.00000
|
||
|
19 10D+1 -0.60981 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.60981 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 -0.14716
|
||
|
23 11D 0 0.00000 0.00000 -0.57069 -0.70866 0.00000
|
||
|
24 11D+1 0.20115 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.20115 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 -0.05316
|
||
|
28 12F 0 0.00000 0.00000 0.43822 0.95341 0.00000
|
||
|
29 12F+1 1.17295 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 1.17295 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.47824
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.01674 -0.02524 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.96943 1.35085 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.21682 0.34593 0.00000
|
||
|
38 4S 0.00000 0.00000 3.85746 -1.19296 0.00000
|
||
|
39 5PX -0.09490 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 -0.09490 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.18683 0.16971 0.00000
|
||
|
42 6PX -0.32405 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 -0.32405 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.62889 0.71046 0.00000
|
||
|
45 7PX -0.54606 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 -0.54606 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.51702 -0.69201 0.00000
|
||
|
48 8D 0 0.00000 0.00000 -0.01868 -0.01486 0.00000
|
||
|
49 8D+1 0.02822 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.02822 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01596
|
||
|
53 9D 0 0.00000 0.00000 -0.19668 0.16875 0.00000
|
||
|
54 9D+1 -0.01669 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 -0.01669 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 1.05646
|
||
|
58 10F 0 0.00000 0.00000 0.00499 0.00388 0.00000
|
||
|
59 10F+1 -0.02137 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 -0.02137 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00350
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.96582 2.18466 2.36771 2.36771 2.54495
|
||
|
1 1 Si 1S 0.00000 0.03812 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -1.26035 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -1.31423 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 2.36528 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 1.09377 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.57619 0.00000 0.61398
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.57619 0.00000
|
||
|
8 6PZ 0.00000 -0.48993 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.43391 0.00000 1.45193
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.43391 0.00000
|
||
|
11 7PZ 0.00000 -1.84370 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 1.09304 0.00000 -1.27017
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.09304 0.00000
|
||
|
14 8PZ 0.00000 0.88209 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.42871 0.00000 -0.16618
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.42871 0.00000
|
||
|
17 9PZ 0.00000 0.20919 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.15992 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.30545 0.00000 -0.50698
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.30545 0.00000
|
||
|
21 10D+2 -0.14716 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 0.48861 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.40836 0.00000 -0.41249
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.40836 0.00000
|
||
|
26 11D+2 -0.05316 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.09920 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.51537 0.00000 0.69564
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.51537 0.00000
|
||
|
31 12F+2 0.47824 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00063 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.27751 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.11809 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 -1.71295 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 -0.02023 0.00000 -0.05122
|
||
|
40 5PY 0.00000 0.00000 0.00000 -0.02023 0.00000
|
||
|
41 5PZ 0.00000 -0.02694 0.00000 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00951 0.00000 -0.04478
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00951 0.00000
|
||
|
44 6PZ 0.00000 -0.21114 0.00000 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 -0.65097 0.00000 -0.91798
|
||
|
46 7PY 0.00000 0.00000 0.00000 -0.65097 0.00000
|
||
|
47 7PZ 0.00000 -0.85909 0.00000 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.01483 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00535 0.00000 0.00947
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00535 0.00000
|
||
|
51 8D+2 -0.01596 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -0.73081 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 -0.94510 0.00000 -1.04073
|
||
|
55 9D-1 0.00000 0.00000 0.00000 -0.94510 0.00000
|
||
|
56 9D+2 1.05646 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.02975 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.01618 0.00000 -0.02655
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.01618 0.00000
|
||
|
61 10F+2 0.00350 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.54495 2.74800 3.17484 4.29185 4.29185
|
||
|
1 1 Si 1S 0.00000 0.05044 0.03351 0.00000 0.00000
|
||
|
2 2S 0.00000 1.44529 1.85990 0.00000 0.00000
|
||
|
3 3S 0.00000 4.04800 4.18715 0.00000 0.00000
|
||
|
4 4S 0.00000 -1.37237 -2.61067 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.28746 0.01430 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01665
|
||
|
7 6PY 0.61398 0.00000 0.00000 -0.01665 0.00000
|
||
|
8 6PZ 0.00000 0.18423 -0.71072 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.10118
|
||
|
10 7PY 1.45193 0.00000 0.00000 -0.10118 0.00000
|
||
|
11 7PZ 0.00000 -2.32821 -3.33251 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.05909
|
||
|
13 8PY -1.27017 0.00000 0.00000 0.05909 0.00000
|
||
|
14 8PZ 0.00000 -0.51576 1.53609 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.16223
|
||
|
16 9PY -0.16618 0.00000 0.00000 0.16223 0.00000
|
||
|
17 9PZ 0.00000 -0.24749 -0.29157 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.38625 1.16451 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.10786
|
||
|
20 10D-1 -0.50698 0.00000 0.00000 -0.10786 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 1.07721 0.63613 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.16475
|
||
|
25 11D-1 -0.41249 0.00000 0.00000 0.16475 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 12F 0 0.00000 -0.27001 -0.76491 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.19301
|
||
|
30 12F-1 0.69564 0.00000 0.00000 -0.19301 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.02249 -0.01410 0.00000 0.00000
|
||
|
36 2S 0.00000 0.61897 -0.07566 0.00000 0.00000
|
||
|
37 3S 0.00000 0.24680 0.07920 0.00000 0.00000
|
||
|
38 4S 0.00000 -3.95491 -3.72335 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -1.24852
|
||
|
40 5PY -0.05122 0.00000 0.00000 -1.24852 0.00000
|
||
|
41 5PZ 0.00000 -0.29153 -0.12598 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 1.54083
|
||
|
43 6PY -0.04478 0.00000 0.00000 1.54083 0.00000
|
||
|
44 6PZ 0.00000 -0.19933 -0.62597 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 -0.65548
|
||
|
46 7PY -0.91798 0.00000 0.00000 -0.65548 0.00000
|
||
|
47 7PZ 0.00000 -2.28625 -1.38792 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.01628 0.03024 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
|
||
|
50 8D-1 0.00947 0.00000 0.00000 -0.00048 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -1.38812 -0.09502 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.09906
|
||
|
55 9D-1 -1.04073 0.00000 0.00000 0.09906 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.02957 -0.16074 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 -0.03734
|
||
|
60 10F-1 -0.02655 0.00000 0.00000 -0.03734 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.11946 5.61475 5.61475 5.65788 5.65788
|
||
|
1 1 Si 1S -0.05319 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.94448 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -3.07935 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 1.09207 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.42943 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.13064 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 2.92801 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 -0.29655 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 0.47575 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -1.02065 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 -0.00245 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00245
|
||
|
23 11D 0 -1.12955 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 -0.06154 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.06154
|
||
|
28 12F 0 0.77181 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.13065 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.13065
|
||
|
33 12F+3 0.00000 -0.04002 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.04002 0.00000 0.00000
|
||
|
35 2 O 1S -0.06049 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S -0.20293 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S -0.01511 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 4.15443 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ -1.25346 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 2.38932 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.93398 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D 0 0.06511 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.08168 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.08168
|
||
|
53 9D 0 0.68225 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00201 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00201
|
||
|
58 10F 0 -0.15369 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 1.00695 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 1.00695
|
||
|
63 10F+3 0.00000 1.00066 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 1.00066 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.72440 5.72440 5.86474 6.84501 6.84501
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.01110 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.18864 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.00955 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.41940 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.20020 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.03143 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.03143 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.17201 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.10459 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.10459 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.20077 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.04635 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.04635 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.40404 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.01238 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.01238 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.13289 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.03750 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.03789 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.03789 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.06366
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.06366 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.34977 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.24511 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.24511 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.01267
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.01267 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.14947 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.15804 0.00000 0.00000 0.00000
|
||
|
30 12F-1 -0.15804 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.12045
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.12045 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.04853 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.14800 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.05575 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.68310 0.00000 0.00000
|
||
|
39 5PX 0.00000 -0.07386 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.07386 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 -0.27452 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.12146 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.12146 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.49738 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.07972 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.07972 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.14288 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.28598 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.19847 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.19847 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 1.17122
|
||
|
52 8D-2 0.00000 0.00000 0.00000 1.17122 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.13221 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.05943 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.05943 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 -0.63720
|
||
|
57 9D-2 0.00000 0.00000 0.00000 -0.63720 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.97541 0.00000 0.00000
|
||
|
59 10F+1 0.00000 1.00573 0.00000 0.00000 0.00000
|
||
|
60 10F-1 1.00573 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 -0.08845
|
||
|
62 10F-2 0.00000 0.00000 0.00000 -0.08845 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
V V V V
|
||
|
Eigenvalues -- 7.19069 7.19069 7.36225 9.33580
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.02681 0.00539
|
||
|
2 2S 0.00000 0.00000 -0.25179 0.18588
|
||
|
3 3S 0.00000 0.00000 -1.31405 0.54775
|
||
|
4 4S 0.00000 0.00000 -0.12131 0.05400
|
||
|
5 5S 0.00000 0.00000 -0.00104 0.65218
|
||
|
6 6PX 0.00000 0.01695 0.00000 0.00000
|
||
|
7 6PY 0.01695 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.06033 -0.04842
|
||
|
9 7PX 0.00000 0.35628 0.00000 0.00000
|
||
|
10 7PY 0.35628 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.24793 -0.52975
|
||
|
12 8PX 0.00000 -0.05357 0.00000 0.00000
|
||
|
13 8PY -0.05357 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.29551 -0.02896
|
||
|
15 9PX 0.00000 0.07199 0.00000 0.00000
|
||
|
16 9PY 0.07199 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.01275 -0.51448
|
||
|
18 10D 0 0.00000 0.00000 -0.14000 0.31562
|
||
|
19 10D+1 0.00000 -0.27290 0.00000 0.00000
|
||
|
20 10D-1 -0.27290 0.00000 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 -0.64144 -0.14216
|
||
|
24 11D+1 0.00000 -0.25639 0.00000 0.00000
|
||
|
25 11D-1 -0.25639 0.00000 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 12F 0 0.00000 0.00000 0.19280 0.26090
|
||
|
29 12F+1 0.00000 0.33475 0.00000 0.00000
|
||
|
30 12F-1 0.33475 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.13232 1.35047
|
||
|
36 2S 0.00000 0.00000 0.15412 3.81886
|
||
|
37 3S 0.00000 0.00000 -0.39408 -2.52321
|
||
|
38 4S 0.00000 0.00000 1.62302 -3.27607
|
||
|
39 5PX 0.00000 0.02710 0.00000 0.00000
|
||
|
40 5PY 0.02710 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 -0.26610 -0.07307
|
||
|
42 6PX 0.00000 -0.05723 0.00000 0.00000
|
||
|
43 6PY -0.05723 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.61996 0.30068
|
||
|
45 7PX 0.00000 -0.48570 0.00000 0.00000
|
||
|
46 7PY -0.48570 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.95771 -0.92396
|
||
|
48 8D 0 0.00000 0.00000 -1.19233 0.20753
|
||
|
49 8D+1 0.00000 1.20375 0.00000 0.00000
|
||
|
50 8D-1 1.20375 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 1.19896 -0.26254
|
||
|
54 9D+1 0.00000 -0.95246 0.00000 0.00000
|
||
|
55 9D-1 -0.95246 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.31983 -0.01090
|
||
|
59 10F+1 0.00000 -0.23642 0.00000 0.00000
|
||
|
60 10F-1 -0.23642 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07994
|
||
|
2 2S -0.29290 1.07651
|
||
|
3 3S 0.04126 -0.15958 0.32051
|
||
|
4 4S -0.00856 0.02697 0.04819 0.01005
|
||
|
5 5S 0.02197 -0.08522 0.20501 0.02816 0.19693
|
||
|
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 -0.00206 0.00698 -0.02438 -0.00218 -0.05820
|
||
|
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 0.00770 -0.02793 0.08861 0.00996 0.13931
|
||
|
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 0.00086 -0.00273 0.00983 0.00080 0.02048
|
||
|
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 0.00738 -0.02855 0.06812 0.00968 0.06081
|
||
|
18 10D 0 0.00043 -0.00169 0.00154 0.00020 -0.00062
|
||
|
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 0.00131 -0.00585 0.00357 0.00128 -0.01717
|
||
|
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 12F 0 -0.00087 0.00357 -0.00529 -0.00092 0.00063
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S -0.00087 0.00434 -0.00028 0.00033 0.00227
|
||
|
36 2S 0.00185 -0.00897 -0.00078 -0.00192 -0.00647
|
||
|
37 3S 0.00031 -0.00169 -0.00250 -0.00100 -0.00167
|
||
|
38 4S -0.00559 0.02111 -0.04669 -0.00919 -0.01092
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00662 -0.02834 0.04724 0.01136 -0.05012
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00795 -0.03409 0.05948 0.01431 -0.06210
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00271 -0.01274 0.01997 0.00684 -0.05664
|
||
|
48 8D 0 0.00020 -0.00084 0.00170 0.00035 -0.00066
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00037 -0.00168 0.00423 0.00104 -0.00468
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00005 0.00056 0.00018 -0.00123
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.85381
|
||
|
7 6PY 0.00000 0.85381
|
||
|
8 6PZ 0.00000 0.00000 0.88197
|
||
|
9 7PX -0.01506 0.00000 0.00000 0.04101
|
||
|
10 7PY 0.00000 -0.01506 0.00000 0.00000 0.04101
|
||
|
11 7PZ 0.00000 0.00000 -0.06169 0.00000 0.00000
|
||
|
12 8PX 0.12142 0.00000 0.00000 0.00546 0.00000
|
||
|
13 8PY 0.00000 0.12142 0.00000 0.00000 0.00546
|
||
|
14 8PZ 0.00000 0.00000 0.10967 0.00000 0.00000
|
||
|
15 9PX -0.01028 0.00000 0.00000 0.02383 0.00000
|
||
|
16 9PY 0.00000 -0.01028 0.00000 0.00000 0.02383
|
||
|
17 9PZ 0.00000 0.00000 -0.01814 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00242 0.00000 0.00000
|
||
|
19 10D+1 0.00534 0.00000 0.00000 -0.01184 0.00000
|
||
|
20 10D-1 0.00000 0.00534 0.00000 0.00000 -0.01184
|
||
|
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 0.01481 0.00000 0.00000
|
||
|
24 11D+1 0.00663 0.00000 0.00000 -0.01288 0.00000
|
||
|
25 11D-1 0.00000 0.00663 0.00000 0.00000 -0.01288
|
||
|
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 12F 0 0.00000 0.00000 -0.00322 0.00000 0.00000
|
||
|
29 12F+1 -0.00282 0.00000 0.00000 0.00545 0.00000
|
||
|
30 12F-1 0.00000 -0.00282 0.00000 0.00000 0.00545
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.01188 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.02821 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00731 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00733 0.00000 0.00000
|
||
|
39 5PX -0.02672 0.00000 0.00000 0.06186 0.00000
|
||
|
40 5PY 0.00000 -0.02672 0.00000 0.00000 0.06186
|
||
|
41 5PZ 0.00000 0.00000 0.04328 0.00000 0.00000
|
||
|
42 6PX -0.03402 0.00000 0.00000 0.07956 0.00000
|
||
|
43 6PY 0.00000 -0.03402 0.00000 0.00000 0.07956
|
||
|
44 6PZ 0.00000 0.00000 0.05322 0.00000 0.00000
|
||
|
45 7PX -0.02634 0.00000 0.00000 0.06132 0.00000
|
||
|
46 7PY 0.00000 -0.02634 0.00000 0.00000 0.06132
|
||
|
47 7PZ 0.00000 0.00000 0.03857 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
49 8D+1 -0.00045 0.00000 0.00000 0.00125 0.00000
|
||
|
50 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00125
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00359 0.00000 0.00000
|
||
|
54 9D+1 -0.00180 0.00000 0.00000 0.00547 0.00000
|
||
|
55 9D-1 0.00000 -0.00180 0.00000 0.00000 0.00547
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00069 0.00000 0.00000
|
||
|
59 10F+1 -0.00022 0.00000 0.00000 0.00088 0.00000
|
||
|
60 10F-1 0.00000 -0.00022 0.00000 0.00000 0.00088
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.13465
|
||
|
12 8PX 0.00000 0.01869
|
||
|
13 8PY 0.00000 0.00000 0.01869
|
||
|
14 8PZ 0.02154 0.00000 0.00000 0.02037
|
||
|
15 9PX 0.00000 0.00295 0.00000 0.00000 0.01385
|
||
|
16 9PY 0.00000 0.00000 0.00295 0.00000 0.00000
|
||
|
17 9PZ 0.04276 0.00000 0.00000 0.00598 0.00000
|
||
|
18 10D 0 -0.00347 0.00000 0.00000 -0.00044 0.00000
|
||
|
19 10D+1 0.00000 -0.00143 0.00000 0.00000 -0.00688
|
||
|
20 10D-1 0.00000 0.00000 -0.00143 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 -0.02580 0.00000 0.00000 -0.00418 0.00000
|
||
|
24 11D+1 0.00000 -0.00144 0.00000 0.00000 -0.00749
|
||
|
25 11D-1 0.00000 0.00000 -0.00144 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 12F 0 0.00458 0.00000 0.00000 0.00075 0.00000
|
||
|
29 12F+1 0.00000 0.00061 0.00000 0.00000 0.00317
|
||
|
30 12F-1 0.00000 0.00000 0.00061 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.02063 0.00000 0.00000 0.00250 0.00000
|
||
|
36 2S -0.04975 0.00000 0.00000 -0.00575 0.00000
|
||
|
37 3S -0.01237 0.00000 0.00000 -0.00126 0.00000
|
||
|
38 4S -0.01564 0.00000 0.00000 -0.00004 0.00000
|
||
|
39 5PX 0.00000 0.00766 0.00000 0.00000 0.03595
|
||
|
40 5PY 0.00000 0.00000 0.00766 0.00000 0.00000
|
||
|
41 5PZ -0.08345 0.00000 0.00000 -0.01581 0.00000
|
||
|
42 6PX 0.00000 0.00990 0.00000 0.00000 0.04624
|
||
|
43 6PY 0.00000 0.00000 0.00990 0.00000 0.00000
|
||
|
44 6PZ -0.10436 0.00000 0.00000 -0.01988 0.00000
|
||
|
45 7PX 0.00000 0.00761 0.00000 0.00000 0.03564
|
||
|
46 7PY 0.00000 0.00000 0.00761 0.00000 0.00000
|
||
|
47 7PZ -0.07550 0.00000 0.00000 -0.01391 0.00000
|
||
|
48 8D 0 -0.00183 0.00000 0.00000 -0.00040 0.00000
|
||
|
49 8D+1 0.00000 0.00017 0.00000 0.00000 0.00073
|
||
|
50 8D-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.00847 0.00000 0.00000 -0.00166 0.00000
|
||
|
54 9D+1 0.00000 0.00076 0.00000 0.00000 0.00318
|
||
|
55 9D-1 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00200 0.00000 0.00000 -0.00040 0.00000
|
||
|
59 10F+1 0.00000 0.00013 0.00000 0.00000 0.00051
|
||
|
60 10F-1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.01385
|
||
|
17 9PZ 0.00000 0.01981
|
||
|
18 10D 0 0.00000 -0.00077 0.00061
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00342
|
||
|
20 10D-1 -0.00688 0.00000 0.00000 0.00000 0.00342
|
||
|
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 -0.00518 0.00119 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00372 0.00000
|
||
|
25 11D-1 -0.00749 0.00000 0.00000 0.00000 0.00372
|
||
|
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 12F 0 0.00000 0.00029 -0.00042 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00157 0.00000
|
||
|
30 12F-1 0.00317 0.00000 0.00000 0.00000 -0.00157
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00735 -0.00523 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.01680 0.01264 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.00469 0.00344 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.01447 0.00721 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.01786 0.00000
|
||
|
40 5PY 0.03595 0.00000 0.00000 0.00000 -0.01786
|
||
|
41 5PZ 0.00000 -0.00940 0.00085 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.02297 0.00000
|
||
|
43 6PY 0.04624 0.00000 0.00000 0.00000 -0.02297
|
||
|
44 6PZ 0.00000 -0.01176 0.00120 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.01770 0.00000
|
||
|
46 7PY 0.03564 0.00000 0.00000 0.00000 -0.01770
|
||
|
47 7PZ 0.00000 -0.01170 -0.00007 0.00000 0.00000
|
||
|
48 8D 0 0.00000 -0.00013 0.00008 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00036 0.00000
|
||
|
50 8D-1 0.00073 0.00000 0.00000 0.00000 -0.00036
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -0.00116 0.00030 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00158 0.00000
|
||
|
55 9D-1 0.00318 0.00000 0.00000 0.00000 -0.00158
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00035 0.00009 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
60 10F-1 0.00051 0.00000 0.00000 0.00000 -0.00025
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 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 0.00666
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00405
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00405
|
||
|
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 12F 0 0.00000 0.00000 -0.00162 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00171 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00171
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.00674 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.01731 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00431 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00370 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.01944 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 -0.01944
|
||
|
41 5PZ 0.00000 0.00000 0.02264 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.02501 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 -0.02501
|
||
|
44 6PZ 0.00000 0.00000 0.02841 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.01927 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 -0.01927
|
||
|
47 7PZ 0.00000 0.00000 0.01845 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00057 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00039
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00236 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00172 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00172
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00053 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 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 12F 0 0.00000 0.00000 0.00049
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00072
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00072
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00250 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00698 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00181 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00226 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00822 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00822
|
||
|
41 5PZ 0.00000 0.00000 -0.00498 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.01058 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.01058
|
||
|
44 6PZ 0.00000 0.00000 -0.00629 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00815 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00815
|
||
|
47 7PZ 0.00000 0.00000 -0.00359 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00073 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00073
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.00092
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.12208
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.01078
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.06743
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00889
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00725
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.01354
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00022
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00149
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00053
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.27894
|
||
|
37 3S 0.07657 0.02314
|
||
|
38 4S 0.17411 0.04907 0.12325
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.09331
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.09331
|
||
|
41 5PZ -0.02241 -0.00847 -0.04873 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.12002 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.12002
|
||
|
44 6PZ -0.02477 -0.00981 -0.05886 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.09251 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.09251
|
||
|
47 7PZ -0.03508 -0.01155 -0.04903 0.00000 0.00000
|
||
|
48 8D 0 0.00083 0.00018 -0.00032 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00189 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00189
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00293 0.00059 -0.00132 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00825 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00825
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00114 0.00027 0.00009 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00132 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00132
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.10843
|
||
|
42 6PX 0.00000 0.15436
|
||
|
43 6PY 0.00000 0.00000 0.15436
|
||
|
44 6PZ 0.13494 0.00000 0.00000 0.16798
|
||
|
45 7PX 0.00000 0.11898 0.00000 0.00000 0.09171
|
||
|
46 7PY 0.00000 0.00000 0.11898 0.00000 0.00000
|
||
|
47 7PZ 0.09231 0.00000 0.00000 0.11466 0.00000
|
||
|
48 8D 0 0.00232 0.00000 0.00000 0.00290 0.00000
|
||
|
49 8D+1 0.00000 0.00243 0.00000 0.00000 0.00187
|
||
|
50 8D-1 0.00000 0.00000 0.00243 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00944 0.00000 0.00000 0.01181 0.00000
|
||
|
54 9D+1 0.00000 0.01061 0.00000 0.00000 0.00818
|
||
|
55 9D-1 0.00000 0.00000 0.01061 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00193 0.00000 0.00000 0.00243 0.00000
|
||
|
59 10F+1 0.00000 0.00170 0.00000 0.00000 0.00131
|
||
|
60 10F-1 0.00000 0.00000 0.00170 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 7PY 0.09171
|
||
|
47 7PZ 0.00000 0.08081
|
||
|
48 8D 0 0.00000 0.00186 0.00006
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00004
|
||
|
50 8D-1 0.00187 0.00000 0.00000 0.00000 0.00004
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00776 0.00023 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
55 9D-1 0.00818 0.00000 0.00000 0.00000 0.00017
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00158 0.00005 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
60 10F-1 0.00131 0.00000 0.00000 0.00000 0.00003
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 8D+2 0.00000
|
||
|
52 8D-2 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00091
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00073
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00073
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 9D+2 0.00000
|
||
|
57 9D-2 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00004
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00002
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 10F+2 0.00000
|
||
|
62 10F-2 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07994
|
||
|
2 2S -0.29290 1.07651
|
||
|
3 3S 0.04126 -0.15958 0.32051
|
||
|
4 4S -0.00856 0.02697 0.04819 0.01005
|
||
|
5 5S 0.02197 -0.08522 0.20501 0.02816 0.19693
|
||
|
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 -0.00206 0.00698 -0.02438 -0.00218 -0.05820
|
||
|
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 0.00770 -0.02793 0.08861 0.00996 0.13931
|
||
|
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 0.00086 -0.00273 0.00983 0.00080 0.02048
|
||
|
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 0.00738 -0.02855 0.06812 0.00968 0.06081
|
||
|
18 10D 0 0.00043 -0.00169 0.00154 0.00020 -0.00062
|
||
|
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 0.00131 -0.00585 0.00357 0.00128 -0.01717
|
||
|
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 12F 0 -0.00087 0.00357 -0.00529 -0.00092 0.00063
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S -0.00087 0.00434 -0.00028 0.00033 0.00227
|
||
|
36 2S 0.00185 -0.00897 -0.00078 -0.00192 -0.00647
|
||
|
37 3S 0.00031 -0.00169 -0.00250 -0.00100 -0.00167
|
||
|
38 4S -0.00559 0.02111 -0.04669 -0.00919 -0.01092
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00662 -0.02834 0.04724 0.01136 -0.05012
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00795 -0.03409 0.05948 0.01431 -0.06210
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00271 -0.01274 0.01997 0.00684 -0.05664
|
||
|
48 8D 0 0.00020 -0.00084 0.00170 0.00035 -0.00066
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00037 -0.00168 0.00423 0.00104 -0.00468
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00005 0.00056 0.00018 -0.00123
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.85381
|
||
|
7 6PY 0.00000 0.85381
|
||
|
8 6PZ 0.00000 0.00000 0.88197
|
||
|
9 7PX -0.01506 0.00000 0.00000 0.04101
|
||
|
10 7PY 0.00000 -0.01506 0.00000 0.00000 0.04101
|
||
|
11 7PZ 0.00000 0.00000 -0.06169 0.00000 0.00000
|
||
|
12 8PX 0.12142 0.00000 0.00000 0.00546 0.00000
|
||
|
13 8PY 0.00000 0.12142 0.00000 0.00000 0.00546
|
||
|
14 8PZ 0.00000 0.00000 0.10967 0.00000 0.00000
|
||
|
15 9PX -0.01028 0.00000 0.00000 0.02383 0.00000
|
||
|
16 9PY 0.00000 -0.01028 0.00000 0.00000 0.02383
|
||
|
17 9PZ 0.00000 0.00000 -0.01814 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00242 0.00000 0.00000
|
||
|
19 10D+1 0.00534 0.00000 0.00000 -0.01184 0.00000
|
||
|
20 10D-1 0.00000 0.00534 0.00000 0.00000 -0.01184
|
||
|
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 0.01481 0.00000 0.00000
|
||
|
24 11D+1 0.00663 0.00000 0.00000 -0.01288 0.00000
|
||
|
25 11D-1 0.00000 0.00663 0.00000 0.00000 -0.01288
|
||
|
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 12F 0 0.00000 0.00000 -0.00322 0.00000 0.00000
|
||
|
29 12F+1 -0.00282 0.00000 0.00000 0.00545 0.00000
|
||
|
30 12F-1 0.00000 -0.00282 0.00000 0.00000 0.00545
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.01188 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.02821 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00731 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00733 0.00000 0.00000
|
||
|
39 5PX -0.02672 0.00000 0.00000 0.06186 0.00000
|
||
|
40 5PY 0.00000 -0.02672 0.00000 0.00000 0.06186
|
||
|
41 5PZ 0.00000 0.00000 0.04328 0.00000 0.00000
|
||
|
42 6PX -0.03402 0.00000 0.00000 0.07956 0.00000
|
||
|
43 6PY 0.00000 -0.03402 0.00000 0.00000 0.07956
|
||
|
44 6PZ 0.00000 0.00000 0.05322 0.00000 0.00000
|
||
|
45 7PX -0.02634 0.00000 0.00000 0.06132 0.00000
|
||
|
46 7PY 0.00000 -0.02634 0.00000 0.00000 0.06132
|
||
|
47 7PZ 0.00000 0.00000 0.03857 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
49 8D+1 -0.00045 0.00000 0.00000 0.00125 0.00000
|
||
|
50 8D-1 0.00000 -0.00045 0.00000 0.00000 0.00125
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00359 0.00000 0.00000
|
||
|
54 9D+1 -0.00180 0.00000 0.00000 0.00547 0.00000
|
||
|
55 9D-1 0.00000 -0.00180 0.00000 0.00000 0.00547
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00069 0.00000 0.00000
|
||
|
59 10F+1 -0.00022 0.00000 0.00000 0.00088 0.00000
|
||
|
60 10F-1 0.00000 -0.00022 0.00000 0.00000 0.00088
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.13465
|
||
|
12 8PX 0.00000 0.01869
|
||
|
13 8PY 0.00000 0.00000 0.01869
|
||
|
14 8PZ 0.02154 0.00000 0.00000 0.02037
|
||
|
15 9PX 0.00000 0.00295 0.00000 0.00000 0.01385
|
||
|
16 9PY 0.00000 0.00000 0.00295 0.00000 0.00000
|
||
|
17 9PZ 0.04276 0.00000 0.00000 0.00598 0.00000
|
||
|
18 10D 0 -0.00347 0.00000 0.00000 -0.00044 0.00000
|
||
|
19 10D+1 0.00000 -0.00143 0.00000 0.00000 -0.00688
|
||
|
20 10D-1 0.00000 0.00000 -0.00143 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 -0.02580 0.00000 0.00000 -0.00418 0.00000
|
||
|
24 11D+1 0.00000 -0.00144 0.00000 0.00000 -0.00749
|
||
|
25 11D-1 0.00000 0.00000 -0.00144 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 12F 0 0.00458 0.00000 0.00000 0.00075 0.00000
|
||
|
29 12F+1 0.00000 0.00061 0.00000 0.00000 0.00317
|
||
|
30 12F-1 0.00000 0.00000 0.00061 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.02063 0.00000 0.00000 0.00250 0.00000
|
||
|
36 2S -0.04975 0.00000 0.00000 -0.00575 0.00000
|
||
|
37 3S -0.01237 0.00000 0.00000 -0.00126 0.00000
|
||
|
38 4S -0.01564 0.00000 0.00000 -0.00004 0.00000
|
||
|
39 5PX 0.00000 0.00766 0.00000 0.00000 0.03595
|
||
|
40 5PY 0.00000 0.00000 0.00766 0.00000 0.00000
|
||
|
41 5PZ -0.08345 0.00000 0.00000 -0.01581 0.00000
|
||
|
42 6PX 0.00000 0.00990 0.00000 0.00000 0.04624
|
||
|
43 6PY 0.00000 0.00000 0.00990 0.00000 0.00000
|
||
|
44 6PZ -0.10436 0.00000 0.00000 -0.01988 0.00000
|
||
|
45 7PX 0.00000 0.00761 0.00000 0.00000 0.03564
|
||
|
46 7PY 0.00000 0.00000 0.00761 0.00000 0.00000
|
||
|
47 7PZ -0.07550 0.00000 0.00000 -0.01391 0.00000
|
||
|
48 8D 0 -0.00183 0.00000 0.00000 -0.00040 0.00000
|
||
|
49 8D+1 0.00000 0.00017 0.00000 0.00000 0.00073
|
||
|
50 8D-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.00847 0.00000 0.00000 -0.00166 0.00000
|
||
|
54 9D+1 0.00000 0.00076 0.00000 0.00000 0.00318
|
||
|
55 9D-1 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00200 0.00000 0.00000 -0.00040 0.00000
|
||
|
59 10F+1 0.00000 0.00013 0.00000 0.00000 0.00051
|
||
|
60 10F-1 0.00000 0.00000 0.00013 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.01385
|
||
|
17 9PZ 0.00000 0.01981
|
||
|
18 10D 0 0.00000 -0.00077 0.00061
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00342
|
||
|
20 10D-1 -0.00688 0.00000 0.00000 0.00000 0.00342
|
||
|
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 -0.00518 0.00119 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00372 0.00000
|
||
|
25 11D-1 -0.00749 0.00000 0.00000 0.00000 0.00372
|
||
|
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 12F 0 0.00000 0.00029 -0.00042 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00157 0.00000
|
||
|
30 12F-1 0.00317 0.00000 0.00000 0.00000 -0.00157
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00735 -0.00523 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.01680 0.01264 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.00469 0.00344 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.01447 0.00721 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.01786 0.00000
|
||
|
40 5PY 0.03595 0.00000 0.00000 0.00000 -0.01786
|
||
|
41 5PZ 0.00000 -0.00940 0.00085 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.02297 0.00000
|
||
|
43 6PY 0.04624 0.00000 0.00000 0.00000 -0.02297
|
||
|
44 6PZ 0.00000 -0.01176 0.00120 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.01770 0.00000
|
||
|
46 7PY 0.03564 0.00000 0.00000 0.00000 -0.01770
|
||
|
47 7PZ 0.00000 -0.01170 -0.00007 0.00000 0.00000
|
||
|
48 8D 0 0.00000 -0.00013 0.00008 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00036 0.00000
|
||
|
50 8D-1 0.00073 0.00000 0.00000 0.00000 -0.00036
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -0.00116 0.00030 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00158 0.00000
|
||
|
55 9D-1 0.00318 0.00000 0.00000 0.00000 -0.00158
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00035 0.00009 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
60 10F-1 0.00051 0.00000 0.00000 0.00000 -0.00025
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 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 0.00666
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00405
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00405
|
||
|
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 12F 0 0.00000 0.00000 -0.00162 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00171 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00171
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.00674 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.01731 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00431 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00370 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.01944 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 -0.01944
|
||
|
41 5PZ 0.00000 0.00000 0.02264 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.02501 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 -0.02501
|
||
|
44 6PZ 0.00000 0.00000 0.02841 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.01927 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 -0.01927
|
||
|
47 7PZ 0.00000 0.00000 0.01845 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00057 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00039
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00236 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00172 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00172
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00053 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 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 12F 0 0.00000 0.00000 0.00049
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00072
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00072
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00250 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00698 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00181 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00226 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00822 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00822
|
||
|
41 5PZ 0.00000 0.00000 -0.00498 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.01058 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.01058
|
||
|
44 6PZ 0.00000 0.00000 -0.00629 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00815 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00815
|
||
|
47 7PZ 0.00000 0.00000 -0.00359 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00073 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00073
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.00092
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.12208
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.01078
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.06743
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00889
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00725
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.01354
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00022
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00149
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 -0.00053
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.27894
|
||
|
37 3S 0.07657 0.02314
|
||
|
38 4S 0.17411 0.04907 0.12325
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.09331
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.09331
|
||
|
41 5PZ -0.02241 -0.00847 -0.04873 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.12002 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.12002
|
||
|
44 6PZ -0.02477 -0.00981 -0.05886 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.09251 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.09251
|
||
|
47 7PZ -0.03508 -0.01155 -0.04903 0.00000 0.00000
|
||
|
48 8D 0 0.00083 0.00018 -0.00032 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00189 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00189
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00293 0.00059 -0.00132 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00825 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00825
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00114 0.00027 0.00009 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00132 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00132
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.10843
|
||
|
42 6PX 0.00000 0.15436
|
||
|
43 6PY 0.00000 0.00000 0.15436
|
||
|
44 6PZ 0.13494 0.00000 0.00000 0.16798
|
||
|
45 7PX 0.00000 0.11898 0.00000 0.00000 0.09171
|
||
|
46 7PY 0.00000 0.00000 0.11898 0.00000 0.00000
|
||
|
47 7PZ 0.09231 0.00000 0.00000 0.11466 0.00000
|
||
|
48 8D 0 0.00232 0.00000 0.00000 0.00290 0.00000
|
||
|
49 8D+1 0.00000 0.00243 0.00000 0.00000 0.00187
|
||
|
50 8D-1 0.00000 0.00000 0.00243 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00944 0.00000 0.00000 0.01181 0.00000
|
||
|
54 9D+1 0.00000 0.01061 0.00000 0.00000 0.00818
|
||
|
55 9D-1 0.00000 0.00000 0.01061 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00193 0.00000 0.00000 0.00243 0.00000
|
||
|
59 10F+1 0.00000 0.00170 0.00000 0.00000 0.00131
|
||
|
60 10F-1 0.00000 0.00000 0.00170 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 7PY 0.09171
|
||
|
47 7PZ 0.00000 0.08081
|
||
|
48 8D 0 0.00000 0.00186 0.00006
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00004
|
||
|
50 8D-1 0.00187 0.00000 0.00000 0.00000 0.00004
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00776 0.00023 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
55 9D-1 0.00818 0.00000 0.00000 0.00000 0.00017
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00158 0.00005 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
60 10F-1 0.00131 0.00000 0.00000 0.00000 0.00003
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 8D+2 0.00000
|
||
|
52 8D-2 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00091
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00073
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00073
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 9D+2 0.00000
|
||
|
57 9D-2 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00004
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00002
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 10F+2 0.00000
|
||
|
62 10F-2 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15987
|
||
|
2 2S -0.15672 2.15302
|
||
|
3 3S -0.00278 -0.04000 0.64102
|
||
|
4 4S -0.00198 0.03567 0.07149 0.02010
|
||
|
5 5S 0.00147 -0.04032 0.35231 0.03445 0.39386
|
||
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.00002 0.00000 0.00016
|
||
|
36 2S 0.00000 -0.00026 -0.00038 -0.00044 -0.00354
|
||
|
37 3S 0.00000 0.00000 -0.00060 -0.00008 -0.00047
|
||
|
38 4S -0.00012 0.00360 -0.03924 -0.00486 -0.01082
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 -0.00006 0.00576 0.00084 -0.00291
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00005 -0.00281 0.02774 0.00545 -0.01554
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00017 -0.00566 0.02107 0.00683 -0.04232
|
||
|
48 8D 0 0.00000 0.00000 0.00009 0.00002 -0.00001
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00001 -0.00034 0.00112 0.00048 -0.00038
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00001 0.00002 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.70762
|
||
|
7 6PY 0.00000 1.70762
|
||
|
8 6PZ 0.00000 0.00000 1.76394
|
||
|
9 7PX -0.00395 0.00000 0.00000 0.08202
|
||
|
10 7PY 0.00000 -0.00395 0.00000 0.00000 0.08202
|
||
|
11 7PZ 0.00000 0.00000 -0.01617 0.00000 0.00000
|
||
|
12 8PX 0.13214 0.00000 0.00000 0.00666 0.00000
|
||
|
13 8PY 0.00000 0.13214 0.00000 0.00000 0.00666
|
||
|
14 8PZ 0.00000 0.00000 0.11935 0.00000 0.00000
|
||
|
15 9PX -0.00104 0.00000 0.00000 0.03215 0.00000
|
||
|
16 9PY 0.00000 -0.00104 0.00000 0.00000 0.03215
|
||
|
17 9PZ 0.00000 0.00000 -0.00184 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00076 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00060 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00469 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00469
|
||
|
41 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
42 6PX -0.00032 0.00000 0.00000 0.02530 0.00000
|
||
|
43 6PY 0.00000 -0.00032 0.00000 0.00000 0.02530
|
||
|
44 6PZ 0.00000 0.00000 -0.00410 0.00000 0.00000
|
||
|
45 7PX -0.00163 0.00000 0.00000 0.04751 0.00000
|
||
|
46 7PY 0.00000 -0.00163 0.00000 0.00000 0.04751
|
||
|
47 7PZ 0.00000 0.00000 -0.00533 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 -0.00062 0.00000 0.00000
|
||
|
54 9D+1 -0.00008 0.00000 0.00000 0.00247 0.00000
|
||
|
55 9D-1 0.00000 -0.00008 0.00000 0.00000 0.00247
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.26931
|
||
|
12 8PX 0.00000 0.03737
|
||
|
13 8PY 0.00000 0.00000 0.03737
|
||
|
14 8PZ 0.02625 0.00000 0.00000 0.04074
|
||
|
15 9PX 0.00000 0.00136 0.00000 0.00000 0.02770
|
||
|
16 9PY 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
17 9PZ 0.05768 0.00000 0.00000 0.00275 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S -0.00242 0.00000 0.00000 -0.00001 0.00000
|
||
|
36 2S 0.03994 0.00000 0.00000 0.00126 0.00000
|
||
|
37 3S 0.00561 0.00000 0.00000 0.00007 0.00000
|
||
|
38 4S 0.01613 0.00000 0.00000 0.00002 0.00000
|
||
|
39 5PX 0.00000 0.00006 0.00000 0.00000 0.00258
|
||
|
40 5PY 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
41 5PZ 0.01732 0.00000 0.00000 0.00113 0.00000
|
||
|
42 6PX 0.00000 0.00081 0.00000 0.00000 0.01431
|
||
|
43 6PY 0.00000 0.00000 0.00081 0.00000 0.00000
|
||
|
44 6PZ 0.06756 0.00000 0.00000 0.00874 0.00000
|
||
|
45 7PX 0.00000 0.00215 0.00000 0.00000 0.03300
|
||
|
46 7PY 0.00000 0.00000 0.00215 0.00000 0.00000
|
||
|
47 7PZ 0.05175 0.00000 0.00000 0.00707 0.00000
|
||
|
48 8D 0 0.00013 0.00000 0.00000 0.00004 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00203 0.00000 0.00000 0.00097 0.00000
|
||
|
54 9D+1 0.00000 0.00019 0.00000 0.00000 0.00055
|
||
|
55 9D-1 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00003 0.00000 0.00000 0.00009 0.00000
|
||
|
59 10F+1 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
60 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.02770
|
||
|
17 9PZ 0.00000 0.03962
|
||
|
18 10D 0 0.00000 0.00000 0.00122
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00684
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00684
|
||
|
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 0.00143 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00447 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00447
|
||
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 -0.00082 -0.00093 0.00000 0.00000
|
||
|
36 2S 0.00000 0.01318 0.01217 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00201 0.00217 0.00000 0.00000
|
||
|
38 4S 0.00000 0.01729 0.00693 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00335 0.00000
|
||
|
40 5PY 0.00258 0.00000 0.00000 0.00000 0.00335
|
||
|
41 5PZ 0.00000 0.00017 0.00004 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.01546 0.00000
|
||
|
43 6PY 0.01431 0.00000 0.00000 0.00000 0.01546
|
||
|
44 6PZ 0.00000 0.00059 0.00006 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.02138 0.00000
|
||
|
46 7PY 0.03300 0.00000 0.00000 0.00000 0.02138
|
||
|
47 7PZ 0.00000 -0.00063 0.00003 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
50 8D-1 0.00002 0.00000 0.00000 0.00000 0.00003
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -0.00010 -0.00003 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00055 0.00000
|
||
|
55 9D-1 0.00055 0.00000 0.00000 0.00000 0.00055
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 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 0.01333
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00810
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00810
|
||
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.00064 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.01075 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00164 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00183 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00214 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00214
|
||
|
41 5PZ 0.00000 0.00000 0.00654 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.01076 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.01076
|
||
|
44 6PZ 0.00000 0.00000 0.01907 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.01149 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.01149
|
||
|
47 7PZ 0.00000 0.00000 0.00267 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00122 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00122
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 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 12F 0 0.00000 0.00000 0.00098
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00145
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00145
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.00056 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00564 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00127 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00095 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00253 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00253
|
||
|
41 5PZ 0.00000 0.00000 0.00114 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00882 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00882
|
||
|
44 6PZ 0.00000 0.00000 0.00158 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00553 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00553
|
||
|
47 7PZ 0.00000 0.00000 -0.00086 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00044 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00044
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.00185
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.02505
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.01142
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01993
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.55788
|
||
|
37 3S 0.11554 0.04629
|
||
|
38 4S 0.28882 0.05136 0.24650
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.18663
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.18663
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.14407 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.14407
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.03778 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.03778
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.21686
|
||
|
42 6PX 0.00000 0.30873
|
||
|
43 6PY 0.00000 0.00000 0.30873
|
||
|
44 6PZ 0.16198 0.00000 0.00000 0.33597
|
||
|
45 7PX 0.00000 0.15478 0.00000 0.00000 0.18342
|
||
|
46 7PY 0.00000 0.00000 0.15478 0.00000 0.00000
|
||
|
47 7PZ 0.03769 0.00000 0.00000 0.14915 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 7PY 0.18342
|
||
|
47 7PZ 0.00000 0.16163
|
||
|
48 8D 0 0.00000 0.00000 0.00012
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00008
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 8D+2 0.00000
|
||
|
52 8D-2 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00182
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00146
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00146
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 9D+2 0.00000
|
||
|
57 9D-2 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00009
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00004
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 10F+2 0.00000
|
||
|
62 10F-2 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.94613 0.97307 0.97307 0.00000
|
||
|
3 3S 1.03760 0.51880 0.51880 0.00000
|
||
|
4 4S 0.16802 0.08401 0.08401 0.00000
|
||
|
5 5S 0.66593 0.33297 0.33297 0.00000
|
||
|
6 6PX 1.83273 0.91637 0.91637 0.00000
|
||
|
7 6PY 1.83273 0.91637 0.91637 0.00000
|
||
|
8 6PZ 1.85378 0.92689 0.92689 0.00000
|
||
|
9 7PX 0.19704 0.09852 0.09852 0.00000
|
||
|
10 7PY 0.19704 0.09852 0.09852 0.00000
|
||
|
11 7PZ 0.53515 0.26757 0.26757 0.00000
|
||
|
12 8PX 0.18076 0.09038 0.09038 0.00000
|
||
|
13 8PY 0.18076 0.09038 0.09038 0.00000
|
||
|
14 8PZ 0.20848 0.10424 0.10424 0.00000
|
||
|
15 9PX 0.11063 0.05531 0.05531 0.00000
|
||
|
16 9PY 0.11063 0.05531 0.05531 0.00000
|
||
|
17 9PZ 0.12991 0.06496 0.06496 0.00000
|
||
|
18 10D 0 0.02307 0.01153 0.01153 0.00000
|
||
|
19 10D+1 0.05207 0.02604 0.02604 0.00000
|
||
|
20 10D-1 0.05207 0.02604 0.02604 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 0.05764 0.02882 0.02882 0.00000
|
||
|
24 11D+1 0.03831 0.01916 0.01916 0.00000
|
||
|
25 11D-1 0.03831 0.01916 0.01916 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 12F 0 0.01017 0.00509 0.00509 0.00000
|
||
|
29 12F+1 0.01883 0.00941 0.00941 0.00000
|
||
|
30 12F-1 0.01883 0.00941 0.00941 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 1.96305 0.98153 0.98153 0.00000
|
||
|
36 2S 1.01475 0.50738 0.50738 0.00000
|
||
|
37 3S 0.23622 0.11811 0.11811 0.00000
|
||
|
38 4S 0.55784 0.27892 0.27892 0.00000
|
||
|
39 5PX 0.38381 0.19191 0.19191 0.00000
|
||
|
40 5PY 0.38381 0.19191 0.19191 0.00000
|
||
|
41 5PZ 0.44644 0.22322 0.22322 0.00000
|
||
|
42 6PX 0.68271 0.34136 0.34136 0.00000
|
||
|
43 6PY 0.68271 0.34136 0.34136 0.00000
|
||
|
44 6PZ 0.75548 0.37774 0.37774 0.00000
|
||
|
45 7PX 0.49541 0.24771 0.24771 0.00000
|
||
|
46 7PY 0.49541 0.24771 0.24771 0.00000
|
||
|
47 7PZ 0.38327 0.19164 0.19164 0.00000
|
||
|
48 8D 0 0.00074 0.00037 0.00037 0.00000
|
||
|
49 8D+1 0.00049 0.00024 0.00024 0.00000
|
||
|
50 8D-1 0.00049 0.00024 0.00024 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00605 0.00302 0.00302 0.00000
|
||
|
54 9D+1 0.00697 0.00348 0.00348 0.00000
|
||
|
55 9D-1 0.00697 0.00348 0.00348 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00029 0.00014 0.00014 0.00000
|
||
|
59 10F+1 0.00024 0.00012 0.00012 0.00000
|
||
|
60 10F-1 0.00024 0.00012 0.00012 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Si 12.812500 0.684115
|
||
|
2 O 0.684115 7.819270
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Si 0.000000 0.000000
|
||
|
2 O 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.503385 0.000000
|
||
|
2 O -0.503385 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.503385 0.000000
|
||
|
2 O -0.503385 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 81.0643
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 3.5809 Tot= 3.5809
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -15.9968 YY= -15.9968 ZZ= -21.0772
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.6935 YY= 1.6935 ZZ= -3.3869
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5058 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.2061 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.2061 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -20.0574 YYYY= -20.0574 ZZZZ= -88.7908 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -6.6858 XXZZ= -17.1359 YYZZ= -17.1359
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 3.917691498509D+01 E-N=-9.466034645654D+02 KE= 3.637129599621D+02
|
||
|
Symmetry A1 KE= 3.073864268857D+02
|
||
|
Symmetry A2 KE= 3.616296778743D-52
|
||
|
Symmetry B1 KE= 2.816326653820D+01
|
||
|
Symmetry B2 KE= 2.816326653821D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -68.820174 92.242715
|
||
|
2 O -20.528857 29.200968
|
||
|
3 O -6.168520 13.250702
|
||
|
4 O -4.269775 12.177061
|
||
|
5 O -4.269775 12.177061
|
||
|
6 O -4.269346 12.212071
|
||
|
7 O -1.259802 2.876977
|
||
|
8 O -0.607553 2.278964
|
||
|
9 O -0.470682 1.904572
|
||
|
10 O -0.470682 1.904572
|
||
|
11 O -0.435205 1.630817
|
||
|
12 V 0.044640 0.886667
|
||
|
13 V 0.044640 0.886667
|
||
|
14 V 0.154715 0.633244
|
||
|
15 V 0.292993 1.074722
|
||
|
16 V 0.347078 0.578565
|
||
|
17 V 0.347078 0.578565
|
||
|
18 V 0.377907 1.219112
|
||
|
19 V 0.377907 1.219112
|
||
|
20 V 0.399415 0.873217
|
||
|
21 V 0.470337 1.069107
|
||
|
22 V 0.470337 1.069107
|
||
|
23 V 0.703404 2.114084
|
||
|
24 V 0.841602 1.569794
|
||
|
25 V 0.917650 1.696703
|
||
|
26 V 0.917650 1.696703
|
||
|
27 V 1.154571 1.540621
|
||
|
28 V 1.154571 1.540621
|
||
|
29 V 1.167069 1.943292
|
||
|
30 V 1.167069 1.943292
|
||
|
31 V 1.179715 1.511990
|
||
|
32 V 1.179715 1.511990
|
||
|
33 V 1.194579 2.202800
|
||
|
34 V 1.194579 2.202800
|
||
|
35 V 1.285648 2.005015
|
||
|
36 V 1.382768 1.903480
|
||
|
37 V 1.382768 1.903480
|
||
|
38 V 1.457491 3.312286
|
||
|
39 V 1.895851 4.141794
|
||
|
40 V 1.965820 2.433949
|
||
|
41 V 1.965820 2.433949
|
||
|
42 V 2.184660 6.794232
|
||
|
43 V 2.367706 5.868366
|
||
|
44 V 2.367706 5.868366
|
||
|
45 V 2.544947 5.995995
|
||
|
46 V 2.544947 5.995995
|
||
|
47 V 2.747998 4.929948
|
||
|
48 V 3.174837 8.639704
|
||
|
49 V 4.291854 9.587060
|
||
|
50 V 4.291854 9.587060
|
||
|
51 V 5.119456 10.006309
|
||
|
52 V 5.614748 6.433296
|
||
|
53 V 5.614748 6.433296
|
||
|
54 V 5.657884 6.528614
|
||
|
55 V 5.657884 6.528614
|
||
|
56 V 5.724403 6.742886
|
||
|
57 V 5.724403 6.742886
|
||
|
58 V 5.864736 7.517973
|
||
|
59 V 6.845013 9.360690
|
||
|
60 V 6.845013 9.360690
|
||
|
61 V 7.190687 9.657619
|
||
|
62 V 7.190687 9.657619
|
||
|
63 V 7.362246 10.215274
|
||
|
64 V 9.335800 28.100691
|
||
|
Total kinetic energy from orbitals= 3.637129599621D+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 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 06:52:24 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O1Si1\LOOS\27-Mar-2019\0\
|
||
|
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282579\\Ver
|
||
|
sion=ES64L-G09RevD.01\State=1-SG\HF=-363.8387084\MP2=-364.175493\MP3=-
|
||
|
364.1675121\PUHF=-363.8387084\PMP2-0=-364.175493\MP4SDQ=-364.1810428\C
|
||
|
CSD=-364.1770512\CCSD(T)=-364.1948088\RMSD=7.325e-09\PG=C*V [C*(O1Si1)
|
||
|
]\\@
|
||
|
|
||
|
|
||
|
BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED.
|
||
|
WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE,
|
||
|
IT MEANS JUST WHAT I CHOOSE IT TO MEAN....
|
||
|
NEITHER MORE NOR LESS....
|
||
|
THE QUESTION IS, SAID ALICE,
|
||
|
WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS...
|
||
|
THE QUESTION IS, SAID HUMPTY DUMPTY,
|
||
|
WHICH IS TO BE MASTER....
|
||
|
THAT IS ALL.....
|
||
|
|
||
|
ALICE THROUGH THE LOOKING GLASS
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 4.6 seconds.
|
||
|
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 06:52:24 2019.
|