2803 lines
178 KiB
Plaintext
2803 lines
178 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=O2_vtz.inp
|
|
Output=O2_vtz.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42185/Gau-47062.inp" -scrdir="/mnt/beegfs/tmpdir/42185/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47063.
|
|
|
|
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
|
|
29-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 Fri Mar 29 22:31:24 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 3
|
|
O
|
|
O 1 r
|
|
Variables:
|
|
r 1.20639
|
|
|
|
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= 16 16
|
|
AtmWgt= 15.9949146 15.9949146
|
|
NucSpn= 0 0
|
|
AtZEff= 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000
|
|
AtZNuc= 8.0000000 8.0000000
|
|
Leave Link 101 at Fri Mar 29 22:31:24 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 8 0 0.000000 0.000000 0.000000
|
|
2 8 0 0.000000 0.000000 1.206391
|
|
---------------------------------------------------------------------
|
|
Stoichiometry O2(3)
|
|
Framework group D*H[C*(O.O)]
|
|
Deg. of freedom 1
|
|
Full point group D*H NOp 8
|
|
Largest Abelian subgroup D2H NOp 8
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 8 0 0.000000 0.000000 0.603195
|
|
2 8 0 0.000000 0.000000 -0.603195
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499
|
|
Leave Link 202 at Fri Mar 29 22:31:24 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: 6 primitive shells out of 52 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233
|
|
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 O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233
|
|
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 O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233
|
|
0.1752000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233
|
|
0.2384000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233
|
|
0.3446000000D+02 0.4116348957D-01
|
|
0.7749000000D+01 0.2577628359D+00
|
|
0.2280000000D+01 0.8024192744D+00
|
|
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.139873997233
|
|
0.7156000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233
|
|
0.2140000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233
|
|
0.2314000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233
|
|
0.6450000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.139873997233
|
|
0.1428000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.139873997233
|
|
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 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.139873997233
|
|
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 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.139873997233
|
|
0.1752000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.139873997233
|
|
0.2384000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.139873997233
|
|
0.3446000000D+02 0.4116348957D-01
|
|
0.7749000000D+01 0.2577628359D+00
|
|
0.2280000000D+01 0.8024192744D+00
|
|
Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.139873997233
|
|
0.7156000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.139873997233
|
|
0.2140000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.139873997233
|
|
0.2314000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.139873997233
|
|
0.6450000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.139873997233
|
|
0.1428000000D+01 0.1000000000D+01
|
|
There are 16 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 13 symmetry adapted basis functions of AG symmetry.
|
|
There are 3 symmetry adapted basis functions of B1G symmetry.
|
|
There are 7 symmetry adapted basis functions of B2G symmetry.
|
|
There are 7 symmetry adapted basis functions of B3G symmetry.
|
|
There are 3 symmetry adapted basis functions of AU symmetry.
|
|
There are 13 symmetry adapted basis functions of B1U symmetry.
|
|
There are 7 symmetry adapted basis functions of B2U symmetry.
|
|
There are 7 symmetry adapted basis functions of B3U symmetry.
|
|
60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
|
|
9 alpha electrons 7 beta electrons
|
|
nuclear repulsion energy 28.0732783428 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Mar 29 22:31:24 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 60 RedAO= T EigKep= 6.23D-03 NBF= 13 3 7 7 3 13 7 7
|
|
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
|
|
Leave Link 302 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -149.604367449115
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
|
|
(DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (PHIU)
|
|
(PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (DLTG)
|
|
(DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU)
|
|
(SGG) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state of the initial guess is 3-SGG.
|
|
Leave Link 401 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3679651.
|
|
IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
|
|
LenX= 33078773 LenY= 33073432
|
|
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -149.622601545621
|
|
DIIS: error= 5.54D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -149.622601545621 IErMin= 1 ErrMin= 5.54D-02
|
|
ErrMax= 5.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 1.68D-01
|
|
IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
GapD= 0.560 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.08D-03 MaxDP=3.13D-02 OVMax= 3.50D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -149.652334407761 Delta-E= -0.029732862140 Rises=F Damp=F
|
|
DIIS: error= 5.83D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -149.652334407761 IErMin= 2 ErrMin= 5.83D-03
|
|
ErrMax= 5.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.68D-01
|
|
IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02
|
|
Coeff-Com: -0.341D-01 0.103D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.322D-01 0.103D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=3.10D-04 MaxDP=5.71D-03 DE=-2.97D-02 OVMax= 5.03D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -149.652770485829 Delta-E= -0.000436078068 Rises=F Damp=F
|
|
DIIS: error= 1.21D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -149.652770485829 IErMin= 3 ErrMin= 1.21D-03
|
|
ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 1.37D-03
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
|
|
Coeff-Com: -0.112D-01 0.150D+00 0.861D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.111D-01 0.148D+00 0.863D+00
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=6.46D-05 MaxDP=9.82D-04 DE=-4.36D-04 OVMax= 1.39D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -149.652796564303 Delta-E= -0.000026078474 Rises=F Damp=F
|
|
DIIS: error= 2.53D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -149.652796564303 IErMin= 4 ErrMin= 2.53D-04
|
|
ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 6.04D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03
|
|
Coeff-Com: -0.141D-02 0.111D-01 0.110D+00 0.881D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.141D-02 0.111D-01 0.109D+00 0.881D+00
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=1.69D-05 MaxDP=3.63D-04 DE=-2.61D-05 OVMax= 4.26D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -149.652797789443 Delta-E= -0.000001225139 Rises=F Damp=F
|
|
DIIS: error= 7.44D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -149.652797789443 IErMin= 5 ErrMin= 7.44D-05
|
|
ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.98D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.556D-03-0.889D-02-0.620D-01 0.529D-01 0.102D+01
|
|
Coeff: 0.556D-03-0.889D-02-0.620D-01 0.529D-01 0.102D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=4.91D-06 MaxDP=8.71D-05 DE=-1.23D-06 OVMax= 1.04D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -149.652797892699 Delta-E= -0.000000103257 Rises=F Damp=F
|
|
DIIS: error= 6.46D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -149.652797892699 IErMin= 6 ErrMin= 6.46D-06
|
|
ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 1.42D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.748D-04 0.138D-02 0.743D-02-0.188D-01-0.149D+00 0.116D+01
|
|
Coeff: -0.748D-04 0.138D-02 0.743D-02-0.188D-01-0.149D+00 0.116D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=5.06D-07 MaxDP=5.92D-06 DE=-1.03D-07 OVMax= 1.18D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -149.652797893616 Delta-E= -0.000000000917 Rises=F Damp=F
|
|
DIIS: error= 8.51D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -149.652797893616 IErMin= 7 ErrMin= 8.51D-07
|
|
ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 7.82D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.136D-05-0.275D-04-0.107D-03 0.197D-02 0.123D-02-0.136D+00
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: 0.136D-05-0.275D-04-0.107D-03 0.197D-02 0.123D-02-0.136D+00
|
|
Coeff: 0.113D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=5.95D-08 MaxDP=7.02D-07 DE=-9.17D-10 OVMax= 1.78D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -149.652797893628 Delta-E= -0.000000000012 Rises=F Damp=F
|
|
DIIS: error= 7.26D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -149.652797893628 IErMin= 8 ErrMin= 7.26D-08
|
|
ErrMax= 7.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.08D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.233D-06-0.468D-05-0.461D-04-0.311D-03 0.143D-02 0.140D-01
|
|
Coeff-Com: -0.207D+00 0.119D+01
|
|
Coeff: 0.233D-06-0.468D-05-0.461D-04-0.311D-03 0.143D-02 0.140D-01
|
|
Coeff: -0.207D+00 0.119D+01
|
|
Gap= 0.535 Goal= None Shift= 0.000
|
|
RMSDP=5.73D-09 MaxDP=7.36D-08 DE=-1.22D-11 OVMax= 1.61D-07
|
|
|
|
SCF Done: E(ROHF) = -149.652797894 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.57D-08 -V/T= 2.0018
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.493857955096D+02 PE=-4.110914879553D+02 EE= 8.397961620930D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.10D-04
|
|
Largest core mixing into a valence orbital is 1.76D-05
|
|
Largest valence mixing into a core orbital is 1.33D-04
|
|
Largest core mixing into a valence orbital is 4.07D-05
|
|
Range of M.O.s used for correlation: 3 60
|
|
NBasis= 60 NAE= 9 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53
|
|
Singles contribution to E2= -0.1341037374D-01
|
|
Leave Link 801 at Fri Mar 29 22:31:26 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33265684
|
|
LASXX= 78741 LTotXX= 78741 LenRXX= 163661
|
|
LTotAB= 84920 MaxLAS= 579768 LenRXY= 0
|
|
NonZer= 242402 LenScr= 720896 LnRSAI= 579768
|
|
LnScr1= 1441792 LExtra= 0 Total= 2906117
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 5 LenV= 33265684
|
|
LASXX= 58091 LTotXX= 58091 LenRXX= 106323
|
|
LTotAB= 48232 MaxLAS= 414120 LenRXY= 0
|
|
NonZer= 164414 LenScr= 720896 LnRSAI= 414120
|
|
LnScr1= 1179648 LExtra= 0 Total= 2420987
|
|
MaxDsk= -1 SrtSym= T 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 = 0.1223845341D-01 E2= -0.6107563581D-01
|
|
alpha-beta T2 = 0.7764869370D-01 E2= -0.3252830680D+00
|
|
beta-beta T2 = 0.2987334307D-01 E2= -0.7439019106D-01
|
|
ANorm= 0.1061580394D+01
|
|
E2 = -0.4741592686D+00 EUMP2 = -0.15012695716227D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.14965279789D+03 E(PMP2)= -0.15012695716D+03
|
|
Leave Link 804 at Fri Mar 29 22:31:27 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783.
|
|
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= 1830 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= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= -0.15080784D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.3757743D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4644935652
|
|
E3= 0.24648100D-01 EROMP3= -0.15010230906D+03
|
|
E4(SDQ)= -0.11688519D-01 ROMP4(SDQ)= -0.15011399758D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.46427614 E(Corr)= -150.11707403
|
|
NORM(A)= 0.10580820D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.9936950D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4574045210
|
|
DE(Corr)= -0.43951557 E(CORR)= -150.09231346 Delta= 2.48D-02
|
|
NORM(A)= 0.10552462D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 3.4280202D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4586538357
|
|
DE(Corr)= -0.44494626 E(CORR)= -150.09774415 Delta=-5.43D-03
|
|
NORM(A)= 0.10554894D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.7636664D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4565989947
|
|
DE(Corr)= -0.45059703 E(CORR)= -150.10339492 Delta=-5.65D-03
|
|
NORM(A)= 0.10558156D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.0088126D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4570040708
|
|
DE(Corr)= -0.45710488 E(CORR)= -150.10990277 Delta=-6.51D-03
|
|
NORM(A)= 0.10560366D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.2374846D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4569490492
|
|
DE(Corr)= -0.45693673 E(CORR)= -150.10973463 Delta= 1.68D-04
|
|
NORM(A)= 0.10560381D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 5.6915042D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4569437977
|
|
DE(Corr)= -0.45694734 E(CORR)= -150.10974524 Delta=-1.06D-05
|
|
NORM(A)= 0.10560384D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.6819368D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4569470337
|
|
DE(Corr)= -0.45694766 E(CORR)= -150.10974555 Delta=-3.19D-07
|
|
NORM(A)= 0.10560390D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.7705504D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4569460791
|
|
DE(Corr)= -0.45694617 E(CORR)= -150.10974407 Delta= 1.49D-06
|
|
NORM(A)= 0.10560388D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.3249745D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4569465314
|
|
DE(Corr)= -0.45694649 E(CORR)= -150.10974438 Delta=-3.19D-07
|
|
NORM(A)= 0.10560390D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.1777439D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4569464382
|
|
DE(Corr)= -0.45694643 E(CORR)= -150.10974432 Delta= 6.13D-08
|
|
NORM(A)= 0.10560390D+01
|
|
CI/CC converged in 11 iterations to DelEn= 6.13D-08 Conv= 1.00D-07 ErrA1= 4.18D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.54D-02
|
|
Time for triples= 347.42 seconds.
|
|
T4(CCSD)= -0.18859610D-01
|
|
T5(CCSD)= -0.62400734D-04
|
|
CCSD(T)= -0.15012866633D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 22:41:50 2019, MaxMem= 33554432 cpu: 354.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
|
|
(PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (PHIU)
|
|
(PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (DLTG)
|
|
(DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU)
|
|
(SGG) (PIG) (PIG) (SGG) (SGU)
|
|
The electronic state is 3-SGG.
|
|
Alpha occ. eigenvalues -- -20.74929 -20.74869 -1.70428 -1.18746 -0.82012
|
|
Alpha occ. eigenvalues -- -0.82012 -0.76687 -0.52914 -0.52914
|
|
Alpha virt. eigenvalues -- 0.38033 0.68409 0.68409 0.72861 0.73515
|
|
Alpha virt. eigenvalues -- 0.79566 0.79566 0.87278 1.42954 1.44353
|
|
Alpha virt. eigenvalues -- 1.44353 1.53363 1.53363 1.86027 1.86027
|
|
Alpha virt. eigenvalues -- 2.38076 2.44940 2.45431 2.45431 3.85889
|
|
Alpha virt. eigenvalues -- 3.85889 4.06053 4.14630 4.14630 4.97776
|
|
Alpha virt. eigenvalues -- 4.97776 5.05534 5.05534 5.18621 5.31404
|
|
Alpha virt. eigenvalues -- 5.31404 5.32143 5.56246 5.56246 6.12182
|
|
Alpha virt. eigenvalues -- 6.12182 6.22484 6.49899 6.49899 6.71389
|
|
Alpha virt. eigenvalues -- 6.71389 6.77576 6.77576 6.88024 6.88024
|
|
Alpha virt. eigenvalues -- 7.16649 7.51057 7.65158 7.65158 8.07364
|
|
Alpha virt. eigenvalues -- 12.86438
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -20.74929 -20.74869 -1.70428 -1.18746 -0.82012
|
|
1 1 O 1S 0.69109 0.69083 -0.14589 -0.15354 -0.05293
|
|
2 2S -0.00506 -0.00707 0.35842 0.39909 0.12056
|
|
3 3S 0.03016 0.03075 0.09720 0.11581 0.04258
|
|
4 4S 0.00131 0.00082 0.15286 0.31921 0.21731
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.00154 -0.00159 -0.08456 0.08350 0.25419
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00034 0.00278 -0.10891 0.09526 0.32244
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00024 0.00002 -0.01906 0.03344 0.16322
|
|
14 8D 0 0.00018 -0.00006 0.01028 -0.00414 -0.01220
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00007 -0.00126 0.01975 -0.00811 -0.02633
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00011 0.00024 -0.00650 0.00069 0.00647
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.69109 -0.69083 -0.14589 0.15354 -0.05293
|
|
32 2S -0.00506 0.00707 0.35842 -0.39909 0.12056
|
|
33 3S 0.03016 -0.03075 0.09720 -0.11581 0.04258
|
|
34 4S 0.00131 -0.00082 0.15286 -0.31921 0.21731
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00154 -0.00159 0.08456 0.08350 -0.25419
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00034 0.00278 0.10891 0.09526 -0.32244
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00024 0.00002 0.01906 0.03344 -0.16322
|
|
44 8D 0 0.00018 0.00006 0.01028 0.00414 -0.01220
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00007 0.00126 0.01975 0.00811 -0.02633
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00011 0.00024 0.00650 0.00069 -0.00647
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V
|
|
Eigenvalues -- -0.82012 -0.76687 -0.52914 -0.52914 0.38033
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08670
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.20725
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.04310
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.16723
|
|
5 5PX 0.24821 0.00000 0.00000 0.30032 0.00000
|
|
6 5PY 0.00000 0.24821 0.30032 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.15728
|
|
8 6PX 0.32157 0.00000 0.00000 0.38423 0.00000
|
|
9 6PY 0.00000 0.32157 0.38423 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29809
|
|
11 7PX 0.19474 0.00000 0.00000 0.30457 0.00000
|
|
12 7PY 0.00000 0.19474 0.30457 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.74495
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02362
|
|
15 8D+1 -0.00947 0.00000 0.00000 0.00261 0.00000
|
|
16 8D-1 0.00000 -0.00947 0.00261 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.11874
|
|
20 9D+1 -0.03048 0.00000 0.00000 0.00599 0.00000
|
|
21 9D-1 0.00000 -0.03048 0.00599 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01620
|
|
25 10F+1 0.00670 0.00000 0.00000 -0.00221 0.00000
|
|
26 10F-1 0.00000 0.00670 -0.00221 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.08670
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.20725
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.04310
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -2.16723
|
|
35 5PX 0.24821 0.00000 0.00000 -0.30032 0.00000
|
|
36 5PY 0.00000 0.24821 -0.30032 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.15728
|
|
38 6PX 0.32157 0.00000 0.00000 -0.38423 0.00000
|
|
39 6PY 0.00000 0.32157 -0.38423 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29809
|
|
41 7PX 0.19474 0.00000 0.00000 -0.30457 0.00000
|
|
42 7PY 0.00000 0.19474 -0.30457 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.74495
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.02362
|
|
45 8D+1 0.00947 0.00000 0.00000 0.00261 0.00000
|
|
46 8D-1 0.00000 0.00947 0.00261 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.11874
|
|
50 9D+1 0.03048 0.00000 0.00000 0.00599 0.00000
|
|
51 9D-1 0.00000 0.03048 0.00599 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01620
|
|
55 10F+1 0.00670 0.00000 0.00000 0.00221 0.00000
|
|
56 10F-1 0.00000 0.00670 0.00221 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- 0.68409 0.68409 0.72861 0.73515 0.79566
|
|
1 1 O 1S 0.00000 0.00000 0.02430 0.02075 0.00000
|
|
2 2S 0.00000 0.00000 -0.08647 -0.06137 0.00000
|
|
3 3S 0.00000 0.00000 -0.01551 -0.06408 0.00000
|
|
4 4S 0.00000 0.00000 0.39631 1.76282 0.00000
|
|
5 5PX 0.00000 -0.16658 0.00000 0.00000 0.00000
|
|
6 5PY -0.16658 0.00000 0.00000 0.00000 -0.15898
|
|
7 5PZ 0.00000 0.00000 -0.11382 0.32351 0.00000
|
|
8 6PX 0.00000 -0.53273 0.00000 0.00000 0.00000
|
|
9 6PY -0.53273 0.00000 0.00000 0.00000 -0.50749
|
|
10 6PZ 0.00000 0.00000 -0.48904 0.38414 0.00000
|
|
11 7PX 0.00000 0.70943 0.00000 0.00000 0.00000
|
|
12 7PY 0.70943 0.00000 0.00000 0.00000 1.31674
|
|
13 7PZ 0.00000 0.00000 1.01748 -1.54666 0.00000
|
|
14 8D 0 0.00000 0.00000 0.02685 -0.01052 0.00000
|
|
15 8D+1 0.00000 0.00432 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00432 0.00000 0.00000 0.00000 0.01580
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00791 0.32070 0.00000
|
|
20 9D+1 0.00000 0.06051 0.00000 0.00000 0.00000
|
|
21 9D-1 0.06051 0.00000 0.00000 0.00000 -0.06218
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00962 -0.03322 0.00000
|
|
25 10F+1 0.00000 -0.00246 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.00246 0.00000 0.00000 0.00000 0.01161
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.02430 -0.02075 0.00000
|
|
32 2S 0.00000 0.00000 -0.08647 0.06137 0.00000
|
|
33 3S 0.00000 0.00000 -0.01551 0.06408 0.00000
|
|
34 4S 0.00000 0.00000 0.39631 -1.76282 0.00000
|
|
35 5PX 0.00000 -0.16658 0.00000 0.00000 0.00000
|
|
36 5PY -0.16658 0.00000 0.00000 0.00000 0.15898
|
|
37 5PZ 0.00000 0.00000 0.11382 0.32351 0.00000
|
|
38 6PX 0.00000 -0.53273 0.00000 0.00000 0.00000
|
|
39 6PY -0.53273 0.00000 0.00000 0.00000 0.50749
|
|
40 6PZ 0.00000 0.00000 0.48904 0.38414 0.00000
|
|
41 7PX 0.00000 0.70943 0.00000 0.00000 0.00000
|
|
42 7PY 0.70943 0.00000 0.00000 0.00000 -1.31674
|
|
43 7PZ 0.00000 0.00000 -1.01748 -1.54666 0.00000
|
|
44 8D 0 0.00000 0.00000 0.02685 0.01052 0.00000
|
|
45 8D+1 0.00000 -0.00432 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.00432 0.00000 0.00000 0.00000 0.01580
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00791 -0.32070 0.00000
|
|
50 9D+1 0.00000 -0.06051 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.06051 0.00000 0.00000 0.00000 -0.06218
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00962 -0.03322 0.00000
|
|
55 10F+1 0.00000 -0.00246 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.00246 0.00000 0.00000 0.00000 -0.01161
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (SGG)--V (SGU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.79566 0.87278 1.42954 1.44353 1.44353
|
|
1 1 O 1S 0.00000 0.01819 0.01457 0.00000 0.00000
|
|
2 2S 0.00000 -0.89856 -1.08603 0.00000 0.00000
|
|
3 3S 0.00000 -0.16124 -0.35726 0.00000 0.00000
|
|
4 4S 0.00000 0.93282 5.50341 0.00000 0.00000
|
|
5 5PX -0.15898 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.02848 0.07305 0.00000 0.00000
|
|
8 6PX -0.50749 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.00416 -0.53454 0.00000 0.00000
|
|
11 7PX 1.31674 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.12279 -2.43244 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00687 -0.02277 0.00000 0.00000
|
|
15 8D+1 0.01580 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00829
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.00829 0.00000
|
|
19 9D 0 0.00000 -0.13672 0.41176 0.00000 0.00000
|
|
20 9D+1 -0.06218 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.65084
|
|
23 9D-2 0.00000 0.00000 0.00000 0.65084 0.00000
|
|
24 10F 0 0.00000 0.00180 -0.09365 0.00000 0.00000
|
|
25 10F+1 0.01161 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.01617
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.01617 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.01819 -0.01457 0.00000 0.00000
|
|
32 2S 0.00000 -0.89856 1.08603 0.00000 0.00000
|
|
33 3S 0.00000 -0.16124 0.35726 0.00000 0.00000
|
|
34 4S 0.00000 0.93282 -5.50341 0.00000 0.00000
|
|
35 5PX 0.15898 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.02848 0.07305 0.00000 0.00000
|
|
38 6PX 0.50749 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00416 -0.53454 0.00000 0.00000
|
|
41 7PX -1.31674 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.12279 -2.43244 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.00687 0.02277 0.00000 0.00000
|
|
45 8D+1 0.01580 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00829
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.00829 0.00000
|
|
49 9D 0 0.00000 -0.13672 -0.41176 0.00000 0.00000
|
|
50 9D+1 -0.06218 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.65084
|
|
53 9D-2 0.00000 0.00000 0.00000 0.65084 0.00000
|
|
54 10F 0 0.00000 -0.00180 -0.09365 0.00000 0.00000
|
|
55 10F+1 -0.01161 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.01617
|
|
58 10F-2 0.00000 0.00000 0.00000 0.01617 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 1.53363 1.53363 1.86027 1.86027 2.38076
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00974
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.63797
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.17399
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.32983
|
|
5 5PX 0.00000 0.08864 0.00000 0.00000 0.00000
|
|
6 5PY 0.08864 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03752
|
|
8 6PX 0.00000 0.15529 0.00000 0.00000 0.00000
|
|
9 6PY 0.15529 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50958
|
|
11 7PX 0.00000 -0.02158 0.00000 0.00000 0.00000
|
|
12 7PY -0.02158 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.64012
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.01202
|
|
15 8D+1 0.00000 0.01153 0.00000 0.00000 0.00000
|
|
16 8D-1 0.01153 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.00543 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00543 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.84727
|
|
20 9D+1 0.00000 0.59632 0.00000 0.00000 0.00000
|
|
21 9D-1 0.59632 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.78576 0.00000
|
|
23 9D-2 0.00000 0.00000 0.78576 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.02088
|
|
25 10F+1 0.00000 0.01058 0.00000 0.00000 0.00000
|
|
26 10F-1 0.01058 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.01006 0.00000
|
|
28 10F-2 0.00000 0.00000 0.01006 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00974
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.63797
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -0.17399
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.32983
|
|
35 5PX 0.00000 0.08864 0.00000 0.00000 0.00000
|
|
36 5PY 0.08864 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.03752
|
|
38 6PX 0.00000 0.15529 0.00000 0.00000 0.00000
|
|
39 6PY 0.15529 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.50958
|
|
41 7PX 0.00000 -0.02158 0.00000 0.00000 0.00000
|
|
42 7PY -0.02158 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.64012
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.01202
|
|
45 8D+1 0.00000 -0.01153 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.01153 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00543 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00543 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.84727
|
|
50 9D+1 0.00000 -0.59632 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.59632 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 -0.78576 0.00000
|
|
53 9D-2 0.00000 0.00000 -0.78576 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02088
|
|
55 10F+1 0.00000 0.01058 0.00000 0.00000 0.00000
|
|
56 10F-1 0.01058 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.01006 0.00000
|
|
58 10F-2 0.00000 0.00000 0.01006 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 2.44940 2.45431 2.45431 3.85889 3.85889
|
|
1 1 O 1S -0.01975 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.09620 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.10251 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.16685 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 -0.10984 0.00000 0.00000 -0.86482
|
|
6 5PY 0.00000 0.00000 -0.10984 -0.86482 0.00000
|
|
7 5PZ -0.24772 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.05023 0.00000 0.00000 0.96825
|
|
9 6PY 0.00000 0.00000 -0.05023 0.96825 0.00000
|
|
10 6PZ -1.04128 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.62144 0.00000 0.00000 -0.34912
|
|
12 7PY 0.00000 0.00000 -0.62144 -0.34912 0.00000
|
|
13 7PZ -2.07856 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.03556 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.01766 0.00000 0.00000 -0.01260
|
|
16 8D-1 0.00000 0.00000 -0.01766 -0.01260 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 1.53048 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 1.16010 0.00000 0.00000 0.09558
|
|
21 9D-1 0.00000 0.00000 1.16010 0.09558 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.08599 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.00440 0.00000 0.00000 0.04087
|
|
26 10F-1 0.00000 0.00000 -0.00440 0.04087 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.01975 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.09620 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.10251 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -4.16685 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.10984 0.00000 0.00000 -0.86482
|
|
36 5PY 0.00000 0.00000 0.10984 -0.86482 0.00000
|
|
37 5PZ -0.24772 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.05023 0.00000 0.00000 0.96825
|
|
39 6PY 0.00000 0.00000 0.05023 0.96825 0.00000
|
|
40 6PZ -1.04128 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.62144 0.00000 0.00000 -0.34912
|
|
42 7PY 0.00000 0.00000 0.62144 -0.34912 0.00000
|
|
43 7PZ -2.07856 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.03556 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.01766 0.00000 0.00000 0.01260
|
|
46 8D-1 0.00000 0.00000 -0.01766 0.01260 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -1.53048 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 1.16010 0.00000 0.00000 -0.09558
|
|
51 9D-1 0.00000 0.00000 1.16010 -0.09558 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.08599 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00440 0.00000 0.00000 0.04087
|
|
56 10F-1 0.00000 0.00000 0.00440 0.04087 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(SGG)--V (PIG)--V (PIG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 4.06053 4.14630 4.14630 4.97776 4.97776
|
|
1 1 O 1S -0.01626 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00761 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.01957 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.07388 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.85227 0.00000 0.00000
|
|
6 5PY 0.00000 -0.85227 0.00000 0.00000 0.00000
|
|
7 5PZ -0.83557 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 1.07771 0.00000 0.00000
|
|
9 6PY 0.00000 1.07771 0.00000 0.00000 0.00000
|
|
10 6PZ 0.88018 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.47951 0.00000 0.00000
|
|
12 7PY 0.00000 -0.47951 0.00000 0.00000 0.00000
|
|
13 7PZ -0.44422 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.02572 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00302 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00423
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.00423 0.00000
|
|
19 9D 0 0.02848 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.17241 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.17241 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.08965
|
|
23 9D-2 0.00000 0.00000 0.00000 0.08965 0.00000
|
|
24 10F 0 -0.20595 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.12399 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.12399 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.66126
|
|
28 10F-2 0.00000 0.00000 0.00000 0.66126 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S -0.01626 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00761 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.01957 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -0.07388 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.85227 0.00000 0.00000
|
|
36 5PY 0.00000 0.85227 0.00000 0.00000 0.00000
|
|
37 5PZ 0.83557 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 -1.07771 0.00000 0.00000
|
|
39 6PY 0.00000 -1.07771 0.00000 0.00000 0.00000
|
|
40 6PZ -0.88018 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.47951 0.00000 0.00000
|
|
42 7PY 0.00000 0.47951 0.00000 0.00000 0.00000
|
|
43 7PZ 0.44422 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.02572 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00302 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00423
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.00423 0.00000
|
|
49 9D 0 0.02848 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.17241 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.17241 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.08965
|
|
53 9D-2 0.00000 0.00000 0.00000 0.08965 0.00000
|
|
54 10F 0 0.20595 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.12399 0.00000 0.00000
|
|
56 10F-1 0.00000 0.12399 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.66126
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.66126 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(PIU)--V (PIU)--V (SGU)--V (SGG)--V (PHIU)--
|
|
Eigenvalues -- 5.05534 5.05534 5.18621 5.31404 5.31404
|
|
1 1 O 1S 0.00000 0.00000 -0.14450 0.03369 0.00000
|
|
2 2S 0.00000 0.00000 -0.21939 0.19317 0.00000
|
|
3 3S 0.00000 0.00000 0.16946 -0.07532 0.00000
|
|
4 4S 0.00000 0.00000 3.10679 -0.12614 0.00000
|
|
5 5PX 0.09042 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.09042 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.83427 -0.24552 0.00000
|
|
8 6PX -0.18977 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.18977 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -1.99960 0.15910 0.00000
|
|
11 7PX 0.09437 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.09437 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -1.08890 -0.04740 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.01330 -0.42496 0.00000
|
|
15 8D+1 -0.22819 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.22819 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.92333 0.22892 0.00000
|
|
20 9D+1 0.17368 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.17368 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.21710 0.49368 0.00000
|
|
25 10F+1 0.60493 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.60493 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.69862
|
|
31 2 O 1S 0.00000 0.00000 0.14450 0.03369 0.00000
|
|
32 2S 0.00000 0.00000 0.21939 0.19317 0.00000
|
|
33 3S 0.00000 0.00000 -0.16946 -0.07532 0.00000
|
|
34 4S 0.00000 0.00000 -3.10679 -0.12614 0.00000
|
|
35 5PX 0.09042 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.09042 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.83427 0.24552 0.00000
|
|
38 6PX -0.18977 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.18977 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -1.99960 -0.15910 0.00000
|
|
41 7PX 0.09437 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.09437 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -1.08890 0.04740 0.00000
|
|
44 8D 0 0.00000 0.00000 0.01330 -0.42496 0.00000
|
|
45 8D+1 0.22819 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.22819 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.92333 0.22892 0.00000
|
|
50 9D+1 -0.17368 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.17368 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.21710 -0.49368 0.00000
|
|
55 10F+1 0.60493 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.60493 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.69862
|
|
41 42 43 44 45
|
|
(PHIU)-- (PHIG)-- (PHIG)-- (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 5.32143 5.56246 5.56246 6.12182 6.12182
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.26663
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.26663 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.02949
|
|
23 9D-2 0.00000 0.00000 0.00000 0.02949 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.72436
|
|
28 10F-2 0.00000 0.00000 0.00000 0.72436 0.00000
|
|
29 10F+3 0.69862 0.71592 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.71592 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.26663
|
|
48 8D-2 0.00000 0.00000 0.00000 0.26663 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.02949
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.02949 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.72436
|
|
58 10F-2 0.00000 0.00000 0.00000 0.72436 0.00000
|
|
59 10F+3 0.69862 -0.71592 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 -0.71592 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(SGU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 6.22484 6.49899 6.49899 6.71389 6.71389
|
|
1 1 O 1S -0.23680 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.18787 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.38827 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.88942 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.39092 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -1.94720 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -1.59404 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.39231 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.81754 0.00000 0.79056
|
|
18 8D-2 0.00000 0.81754 0.00000 0.79056 0.00000
|
|
19 9D 0 1.42327 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.37317 0.00000 -0.50605
|
|
23 9D-2 0.00000 -0.37317 0.00000 -0.50605 0.00000
|
|
24 10F 0 -0.77703 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 -0.01715 0.00000 0.29162
|
|
28 10F-2 0.00000 -0.01715 0.00000 0.29162 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.23680 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.18787 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.38827 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -3.88942 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.39092 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -1.94720 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -1.59404 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.39231 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.81754 0.00000 -0.79056
|
|
48 8D-2 0.00000 0.81754 0.00000 -0.79056 0.00000
|
|
49 9D 0 -1.42327 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.37317 0.00000 0.50605
|
|
53 9D-2 0.00000 -0.37317 0.00000 0.50605 0.00000
|
|
54 10F 0 -0.77703 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.01715 0.00000 0.29162
|
|
58 10F-2 0.00000 0.01715 0.00000 0.29162 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- 6.77576 6.77576 6.88024 6.88024 7.16649
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.33892
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.75841
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.65360
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.48832
|
|
5 5PX 0.01679 0.00000 0.00000 0.02075 0.00000
|
|
6 5PY 0.00000 0.01679 0.02075 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06014
|
|
8 6PX 0.03279 0.00000 0.00000 -0.11098 0.00000
|
|
9 6PY 0.00000 0.03279 -0.11098 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.15958
|
|
11 7PX 0.23926 0.00000 0.00000 0.01712 0.00000
|
|
12 7PY 0.00000 0.23926 0.01712 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02878
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.71879
|
|
15 8D+1 0.83326 0.00000 0.00000 0.80960 0.00000
|
|
16 8D-1 0.00000 0.83326 0.80960 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.26226
|
|
20 9D+1 -0.61552 0.00000 0.00000 -0.37763 0.00000
|
|
21 9D-1 0.00000 -0.61552 -0.37763 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.33686
|
|
25 10F+1 -0.11010 0.00000 0.00000 0.20646 0.00000
|
|
26 10F-1 0.00000 -0.11010 0.20646 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.33892
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.75841
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.65360
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.48832
|
|
35 5PX -0.01679 0.00000 0.00000 0.02075 0.00000
|
|
36 5PY 0.00000 -0.01679 0.02075 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.06014
|
|
38 6PX -0.03279 0.00000 0.00000 -0.11098 0.00000
|
|
39 6PY 0.00000 -0.03279 -0.11098 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.15958
|
|
41 7PX -0.23926 0.00000 0.00000 0.01712 0.00000
|
|
42 7PY 0.00000 -0.23926 0.01712 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.02878
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.71879
|
|
45 8D+1 0.83326 0.00000 0.00000 -0.80960 0.00000
|
|
46 8D-1 0.00000 0.83326 -0.80960 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.26226
|
|
50 9D+1 -0.61552 0.00000 0.00000 0.37763 0.00000
|
|
51 9D-1 0.00000 -0.61552 0.37763 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.33686
|
|
55 10F+1 0.11010 0.00000 0.00000 0.20646 0.00000
|
|
56 10F-1 0.00000 0.11010 0.20646 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(SGG)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 7.51057 7.65158 7.65158 8.07364 12.86438
|
|
1 1 O 1S 0.76787 0.00000 0.00000 0.38645 0.97189
|
|
2 2S 1.68617 0.00000 0.00000 1.33703 3.25550
|
|
3 3S -1.58212 0.00000 0.00000 -0.59587 -2.00710
|
|
4 4S -0.63937 0.00000 0.00000 -0.58127 0.95076
|
|
5 5PX 0.00000 -0.26624 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.26624 0.00000 0.00000
|
|
7 5PZ 0.10042 0.00000 0.00000 -0.24521 0.63254
|
|
8 6PX 0.00000 0.65062 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.65062 0.00000 0.00000
|
|
10 6PZ 0.00016 0.00000 0.00000 -0.07517 -2.88867
|
|
11 7PX 0.00000 0.20047 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.20047 0.00000 0.00000
|
|
13 7PZ 0.01741 0.00000 0.00000 0.36884 -0.48853
|
|
14 8D 0 -0.27597 0.00000 0.00000 0.77897 0.23292
|
|
15 8D+1 0.00000 0.20872 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.20872 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.09967 0.00000 0.00000 -0.79004 1.53485
|
|
20 9D+1 0.00000 -0.93562 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.93562 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.17776 0.00000 0.00000 0.43297 -0.76491
|
|
25 10F+1 0.00000 0.99701 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.99701 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.76787 0.00000 0.00000 0.38645 -0.97189
|
|
32 2S 1.68617 0.00000 0.00000 1.33703 -3.25550
|
|
33 3S -1.58212 0.00000 0.00000 -0.59587 2.00710
|
|
34 4S -0.63937 0.00000 0.00000 -0.58127 -0.95076
|
|
35 5PX 0.00000 0.26624 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.26624 0.00000 0.00000
|
|
37 5PZ -0.10042 0.00000 0.00000 0.24521 0.63254
|
|
38 6PX 0.00000 -0.65062 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -0.65062 0.00000 0.00000
|
|
40 6PZ -0.00016 0.00000 0.00000 0.07517 -2.88867
|
|
41 7PX 0.00000 -0.20047 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -0.20047 0.00000 0.00000
|
|
43 7PZ -0.01741 0.00000 0.00000 -0.36884 -0.48853
|
|
44 8D 0 -0.27597 0.00000 0.00000 0.77897 -0.23292
|
|
45 8D+1 0.00000 0.20872 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.20872 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.09967 0.00000 0.00000 -0.79004 -1.53485
|
|
50 9D+1 0.00000 -0.93562 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.93562 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.17776 0.00000 0.00000 -0.43297 -0.76491
|
|
55 10F+1 0.00000 -0.99701 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.99701 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00252
|
|
2 2S -0.12833 0.30235
|
|
3 3S 0.00787 0.08582 0.02653
|
|
4 4S -0.08134 0.20837 0.06114 0.17249
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.15180
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01610 0.03368 0.01218 0.06896 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.19521
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01365 0.03783 0.01427 0.08383 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13980
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01114 0.02619 0.00896 0.04323 0.00000
|
|
14 8D 0 -0.00013 0.00056 0.00000 -0.00240 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00157
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00117 0.00068 -0.00018 -0.00529 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00577
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00074 -0.00128 -0.00027 0.00063 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00100
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00087 0.00399 0.00095 0.01555 0.00000
|
|
32 2S 0.00399 -0.01630 -0.00618 -0.04641 0.00000
|
|
33 3S 0.00095 -0.00618 -0.00219 -0.01284 0.00000
|
|
34 4S 0.01555 -0.04641 -0.01284 -0.03131 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.02858
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01174 0.03299 0.00706 -0.01566 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.03557
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.01176 0.03816 0.00796 -0.02301 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.04313
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00091 0.00050 -0.00122 -0.02188 0.00000
|
|
44 8D 0 -0.00133 0.00387 0.00097 0.00024 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00314
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00191 0.00714 0.00178 -0.00011 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00936
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00063 0.00182 0.00044 -0.00019 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00233
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.15180
|
|
7 5PZ 0.00000 0.07874
|
|
8 6PX 0.00000 0.00000 0.25104
|
|
9 6PY 0.19521 0.00000 0.00000 0.25104
|
|
10 6PZ 0.00000 0.09912 0.00000 0.00000 0.12491
|
|
11 7PX 0.00000 0.00000 0.17965 0.00000 0.00000
|
|
12 7PY 0.13980 0.00000 0.00000 0.17965 0.00000
|
|
13 7PZ 0.00000 0.04589 0.00000 0.00000 0.05789
|
|
14 8D 0 0.00000 -0.00432 0.00000 0.00000 -0.00545
|
|
15 8D+1 0.00000 0.00000 -0.00204 0.00000 0.00000
|
|
16 8D-1 -0.00157 0.00000 0.00000 -0.00204 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00904 0.00000 0.00000 -0.01142
|
|
20 9D+1 0.00000 0.00000 -0.00750 0.00000 0.00000
|
|
21 9D-1 -0.00577 0.00000 0.00000 -0.00750 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00225 0.00000 0.00000 0.00286
|
|
25 10F+1 0.00000 0.00000 0.00131 0.00000 0.00000
|
|
26 10F-1 0.00100 0.00000 0.00000 0.00131 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.01174 0.00000 0.00000 0.01176
|
|
32 2S 0.00000 -0.03299 0.00000 0.00000 -0.03816
|
|
33 3S 0.00000 -0.00706 0.00000 0.00000 -0.00796
|
|
34 4S 0.00000 0.01566 0.00000 0.00000 0.02301
|
|
35 5PX 0.00000 0.00000 -0.03557 0.00000 0.00000
|
|
36 5PY -0.02858 0.00000 0.00000 -0.03557 0.00000
|
|
37 5PZ 0.00000 -0.06479 0.00000 0.00000 -0.08322
|
|
38 6PX 0.00000 0.00000 -0.04423 0.00000 0.00000
|
|
39 6PY -0.03557 0.00000 0.00000 -0.04423 0.00000
|
|
40 6PZ 0.00000 -0.08322 0.00000 0.00000 -0.10675
|
|
41 7PX 0.00000 0.00000 -0.05440 0.00000 0.00000
|
|
42 7PY -0.04313 0.00000 0.00000 -0.05440 0.00000
|
|
43 7PZ 0.00000 -0.04031 0.00000 0.00000 -0.05152
|
|
44 8D 0 0.00000 -0.00363 0.00000 0.00000 -0.00466
|
|
45 8D+1 0.00000 0.00000 0.00405 0.00000 0.00000
|
|
46 8D-1 0.00314 0.00000 0.00000 0.00405 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00769 0.00000 0.00000 -0.00986
|
|
50 9D+1 0.00000 0.00000 0.01210 0.00000 0.00000
|
|
51 9D-1 0.00936 0.00000 0.00000 0.01210 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00214 0.00000 0.00000 -0.00273
|
|
55 10F+1 0.00000 0.00000 0.00300 0.00000 0.00000
|
|
56 10F-1 0.00233 0.00000 0.00000 0.00300 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.13069
|
|
12 7PY 0.00000 0.13069
|
|
13 7PZ 0.00000 0.00000 0.02812
|
|
14 8D 0 0.00000 0.00000 -0.00233 0.00027
|
|
15 8D+1 -0.00105 0.00000 0.00000 0.00000 0.00010
|
|
16 8D-1 0.00000 -0.00105 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00495 0.00056 0.00000
|
|
20 9D+1 -0.00411 0.00000 0.00000 0.00000 0.00030
|
|
21 9D-1 0.00000 -0.00411 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00120 -0.00015 0.00000
|
|
25 10F+1 0.00063 0.00000 0.00000 0.00000 -0.00007
|
|
26 10F-1 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 -0.00091 -0.00133 0.00000
|
|
32 2S 0.00000 0.00000 -0.00050 0.00387 0.00000
|
|
33 3S 0.00000 0.00000 0.00122 0.00097 0.00000
|
|
34 4S 0.00000 0.00000 0.02188 0.00024 0.00000
|
|
35 5PX -0.04313 0.00000 0.00000 0.00000 -0.00314
|
|
36 5PY 0.00000 -0.04313 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.04031 0.00363 0.00000
|
|
38 6PX -0.05440 0.00000 0.00000 0.00000 -0.00405
|
|
39 6PY 0.00000 -0.05440 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.05152 0.00466 0.00000
|
|
41 7PX -0.05484 0.00000 0.00000 0.00000 -0.00264
|
|
42 7PY 0.00000 -0.05484 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.02589 0.00205 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00205 0.00024 0.00000
|
|
45 8D+1 0.00264 0.00000 0.00000 0.00000 -0.00008
|
|
46 8D-1 0.00000 0.00264 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00440 0.00049 0.00000
|
|
50 9D+1 0.00776 0.00000 0.00000 0.00000 -0.00027
|
|
51 9D-1 0.00000 0.00776 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00116 0.00014 0.00000
|
|
55 10F+1 0.00198 0.00000 0.00000 0.00000 -0.00006
|
|
56 10F-1 0.00000 0.00198 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00010
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00115
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
21 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00022
|
|
26 10F-1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 -0.00191 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00178 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00936
|
|
36 5PY -0.00314 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00769 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.01210
|
|
39 6PY -0.00405 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00986 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00776
|
|
42 7PY -0.00264 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00440 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
|
46 8D-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00102 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00089
|
|
51 9D-1 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
56 10F-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00096
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
26 10F-1 -0.00022 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00063 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00182 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00233
|
|
36 5PY -0.00936 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00214 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00300
|
|
39 6PY -0.01210 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00273 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00198
|
|
42 7PY -0.00776 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00116 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
46 8D-1 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
51 9D-1 -0.00089 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
56 10F-1 -0.00019 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00005
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00233 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00300 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00198 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 O 1S 1.00252
|
|
32 2S -0.12833 0.30235
|
|
33 3S 0.00787 0.08582 0.02653
|
|
34 4S -0.08134 0.20837 0.06114 0.17249
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.15180
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.01610 -0.03368 -0.01218 -0.06896 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.19521
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.01365 -0.03783 -0.01427 -0.08383 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.13980
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01114 -0.02619 -0.00896 -0.04323 0.00000
|
|
44 8D 0 -0.00013 0.00056 0.00000 -0.00240 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00157
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00117 0.00068 -0.00018 -0.00529 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00577
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00074 0.00128 0.00027 -0.00063 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00100
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.15180
|
|
37 5PZ 0.00000 0.07874
|
|
38 6PX 0.00000 0.00000 0.25104
|
|
39 6PY 0.19521 0.00000 0.00000 0.25104
|
|
40 6PZ 0.00000 0.09912 0.00000 0.00000 0.12491
|
|
41 7PX 0.00000 0.00000 0.17965 0.00000 0.00000
|
|
42 7PY 0.13980 0.00000 0.00000 0.17965 0.00000
|
|
43 7PZ 0.00000 0.04589 0.00000 0.00000 0.05789
|
|
44 8D 0 0.00000 0.00432 0.00000 0.00000 0.00545
|
|
45 8D+1 0.00000 0.00000 0.00204 0.00000 0.00000
|
|
46 8D-1 0.00157 0.00000 0.00000 0.00204 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00904 0.00000 0.00000 0.01142
|
|
50 9D+1 0.00000 0.00000 0.00750 0.00000 0.00000
|
|
51 9D-1 0.00577 0.00000 0.00000 0.00750 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00225 0.00000 0.00000 0.00286
|
|
55 10F+1 0.00000 0.00000 0.00131 0.00000 0.00000
|
|
56 10F-1 0.00100 0.00000 0.00000 0.00131 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.13069
|
|
42 7PY 0.00000 0.13069
|
|
43 7PZ 0.00000 0.00000 0.02812
|
|
44 8D 0 0.00000 0.00000 0.00233 0.00027
|
|
45 8D+1 0.00105 0.00000 0.00000 0.00000 0.00010
|
|
46 8D-1 0.00000 0.00105 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00495 0.00056 0.00000
|
|
50 9D+1 0.00411 0.00000 0.00000 0.00000 0.00030
|
|
51 9D-1 0.00000 0.00411 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00120 0.00015 0.00000
|
|
55 10F+1 0.00063 0.00000 0.00000 0.00000 0.00007
|
|
56 10F-1 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00010
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00115
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
51 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
56 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00096
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00005
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00252
|
|
2 2S -0.12833 0.30235
|
|
3 3S 0.00787 0.08582 0.02653
|
|
4 4S -0.08134 0.20837 0.06114 0.17249
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06161
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01610 0.03368 0.01218 0.06896 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07982
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01365 0.03783 0.01427 0.08383 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04834
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01114 0.02619 0.00896 0.04323 0.00000
|
|
14 8D 0 -0.00013 0.00056 0.00000 -0.00240 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00235
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00117 0.00068 -0.00018 -0.00529 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00757
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00074 -0.00128 -0.00027 0.00063 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00087 0.00399 0.00095 0.01555 0.00000
|
|
32 2S 0.00399 -0.01630 -0.00618 -0.04641 0.00000
|
|
33 3S 0.00095 -0.00618 -0.00219 -0.01284 0.00000
|
|
34 4S 0.01555 -0.04641 -0.01284 -0.03131 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.06161
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01174 0.03299 0.00706 -0.01566 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07982
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.01176 0.03816 0.00796 -0.02301 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04834
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00091 0.00050 -0.00122 -0.02188 0.00000
|
|
44 8D 0 -0.00133 0.00387 0.00097 0.00024 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00191 0.00714 0.00178 -0.00011 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00757
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00063 0.00182 0.00044 -0.00019 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.06161
|
|
7 5PZ 0.00000 0.07874
|
|
8 6PX 0.00000 0.00000 0.10341
|
|
9 6PY 0.07982 0.00000 0.00000 0.10341
|
|
10 6PZ 0.00000 0.09912 0.00000 0.00000 0.12491
|
|
11 7PX 0.00000 0.00000 0.06262 0.00000 0.00000
|
|
12 7PY 0.04834 0.00000 0.00000 0.06262 0.00000
|
|
13 7PZ 0.00000 0.04589 0.00000 0.00000 0.05789
|
|
14 8D 0 0.00000 -0.00432 0.00000 0.00000 -0.00545
|
|
15 8D+1 0.00000 0.00000 -0.00305 0.00000 0.00000
|
|
16 8D-1 -0.00235 0.00000 0.00000 -0.00305 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00904 0.00000 0.00000 -0.01142
|
|
20 9D+1 0.00000 0.00000 -0.00980 0.00000 0.00000
|
|
21 9D-1 -0.00757 0.00000 0.00000 -0.00980 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00225 0.00000 0.00000 0.00286
|
|
25 10F+1 0.00000 0.00000 0.00215 0.00000 0.00000
|
|
26 10F-1 0.00166 0.00000 0.00000 0.00215 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.01174 0.00000 0.00000 0.01176
|
|
32 2S 0.00000 -0.03299 0.00000 0.00000 -0.03816
|
|
33 3S 0.00000 -0.00706 0.00000 0.00000 -0.00796
|
|
34 4S 0.00000 0.01566 0.00000 0.00000 0.02301
|
|
35 5PX 0.00000 0.00000 0.07982 0.00000 0.00000
|
|
36 5PY 0.06161 0.00000 0.00000 0.07982 0.00000
|
|
37 5PZ 0.00000 -0.06479 0.00000 0.00000 -0.08322
|
|
38 6PX 0.00000 0.00000 0.10341 0.00000 0.00000
|
|
39 6PY 0.07982 0.00000 0.00000 0.10341 0.00000
|
|
40 6PZ 0.00000 -0.08322 0.00000 0.00000 -0.10675
|
|
41 7PX 0.00000 0.00000 0.06262 0.00000 0.00000
|
|
42 7PY 0.04834 0.00000 0.00000 0.06262 0.00000
|
|
43 7PZ 0.00000 -0.04031 0.00000 0.00000 -0.05152
|
|
44 8D 0 0.00000 -0.00363 0.00000 0.00000 -0.00466
|
|
45 8D+1 0.00000 0.00000 0.00305 0.00000 0.00000
|
|
46 8D-1 0.00235 0.00000 0.00000 0.00305 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00769 0.00000 0.00000 -0.00986
|
|
50 9D+1 0.00000 0.00000 0.00980 0.00000 0.00000
|
|
51 9D-1 0.00757 0.00000 0.00000 0.00980 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00214 0.00000 0.00000 -0.00273
|
|
55 10F+1 0.00000 0.00000 0.00215 0.00000 0.00000
|
|
56 10F-1 0.00166 0.00000 0.00000 0.00215 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.03792
|
|
12 7PY 0.00000 0.03792
|
|
13 7PZ 0.00000 0.00000 0.02812
|
|
14 8D 0 0.00000 0.00000 -0.00233 0.00027
|
|
15 8D+1 -0.00184 0.00000 0.00000 0.00000 0.00009
|
|
16 8D-1 0.00000 -0.00184 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00495 0.00056 0.00000
|
|
20 9D+1 -0.00594 0.00000 0.00000 0.00000 0.00029
|
|
21 9D-1 0.00000 -0.00594 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00120 -0.00015 0.00000
|
|
25 10F+1 0.00130 0.00000 0.00000 0.00000 -0.00006
|
|
26 10F-1 0.00000 0.00130 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 -0.00091 -0.00133 0.00000
|
|
32 2S 0.00000 0.00000 -0.00050 0.00387 0.00000
|
|
33 3S 0.00000 0.00000 0.00122 0.00097 0.00000
|
|
34 4S 0.00000 0.00000 0.02188 0.00024 0.00000
|
|
35 5PX 0.04834 0.00000 0.00000 0.00000 -0.00235
|
|
36 5PY 0.00000 0.04834 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.04031 0.00363 0.00000
|
|
38 6PX 0.06262 0.00000 0.00000 0.00000 -0.00305
|
|
39 6PY 0.00000 0.06262 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.05152 0.00466 0.00000
|
|
41 7PX 0.03792 0.00000 0.00000 0.00000 -0.00184
|
|
42 7PY 0.00000 0.03792 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.02589 0.00205 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00205 0.00024 0.00000
|
|
45 8D+1 0.00184 0.00000 0.00000 0.00000 -0.00009
|
|
46 8D-1 0.00000 0.00184 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00440 0.00049 0.00000
|
|
50 9D+1 0.00594 0.00000 0.00000 0.00000 -0.00029
|
|
51 9D-1 0.00000 0.00594 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00116 0.00014 0.00000
|
|
55 10F+1 0.00130 0.00000 0.00000 0.00000 -0.00006
|
|
56 10F-1 0.00000 0.00130 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00009
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00115
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00093
|
|
21 9D-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
26 10F-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 -0.00191 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00178 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00757
|
|
36 5PY -0.00235 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00769 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00980
|
|
39 6PY -0.00305 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00986 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00594
|
|
42 7PY -0.00184 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00440 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00049 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
46 8D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00102 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00093
|
|
51 9D-1 -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00029 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
|
56 10F-1 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00093
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
26 10F-1 -0.00020 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00063 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 -0.00182 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
36 5PY -0.00757 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.00214 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00215
|
|
39 6PY -0.00980 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.00273 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00130
|
|
42 7PY -0.00594 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00116 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
46 8D-1 -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
51 9D-1 -0.00093 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
56 10F-1 -0.00020 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00004
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00166 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00215 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00130 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 O 1S 1.00252
|
|
32 2S -0.12833 0.30235
|
|
33 3S 0.00787 0.08582 0.02653
|
|
34 4S -0.08134 0.20837 0.06114 0.17249
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.06161
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.01610 -0.03368 -0.01218 -0.06896 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07982
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.01365 -0.03783 -0.01427 -0.08383 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04834
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.01114 -0.02619 -0.00896 -0.04323 0.00000
|
|
44 8D 0 -0.00013 0.00056 0.00000 -0.00240 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00235
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00117 0.00068 -0.00018 -0.00529 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00757
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00074 0.00128 0.00027 -0.00063 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.06161
|
|
37 5PZ 0.00000 0.07874
|
|
38 6PX 0.00000 0.00000 0.10341
|
|
39 6PY 0.07982 0.00000 0.00000 0.10341
|
|
40 6PZ 0.00000 0.09912 0.00000 0.00000 0.12491
|
|
41 7PX 0.00000 0.00000 0.06262 0.00000 0.00000
|
|
42 7PY 0.04834 0.00000 0.00000 0.06262 0.00000
|
|
43 7PZ 0.00000 0.04589 0.00000 0.00000 0.05789
|
|
44 8D 0 0.00000 0.00432 0.00000 0.00000 0.00545
|
|
45 8D+1 0.00000 0.00000 0.00305 0.00000 0.00000
|
|
46 8D-1 0.00235 0.00000 0.00000 0.00305 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00904 0.00000 0.00000 0.01142
|
|
50 9D+1 0.00000 0.00000 0.00980 0.00000 0.00000
|
|
51 9D-1 0.00757 0.00000 0.00000 0.00980 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00225 0.00000 0.00000 0.00286
|
|
55 10F+1 0.00000 0.00000 0.00215 0.00000 0.00000
|
|
56 10F-1 0.00166 0.00000 0.00000 0.00215 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.03792
|
|
42 7PY 0.00000 0.03792
|
|
43 7PZ 0.00000 0.00000 0.02812
|
|
44 8D 0 0.00000 0.00000 0.00233 0.00027
|
|
45 8D+1 0.00184 0.00000 0.00000 0.00000 0.00009
|
|
46 8D-1 0.00000 0.00184 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00495 0.00056 0.00000
|
|
50 9D+1 0.00594 0.00000 0.00000 0.00000 0.00029
|
|
51 9D-1 0.00000 0.00594 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00120 0.00015 0.00000
|
|
55 10F+1 0.00130 0.00000 0.00000 0.00000 0.00006
|
|
56 10F-1 0.00000 0.00130 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00009
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00115
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00093
|
|
51 9D-1 0.00029 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00030 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
56 10F-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00093
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00008
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
56 10F-1 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00004
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00503
|
|
2 2S -0.02633 0.60471
|
|
3 3S 0.00834 0.12950 0.05305
|
|
4 4S -0.02405 0.34565 0.06399 0.34497
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.21341
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16507
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03841
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00009 0.00000 0.00138 0.00000
|
|
32 2S 0.00009 -0.00602 -0.00087 -0.03110 0.00000
|
|
33 3S 0.00000 -0.00087 -0.00005 -0.00452 0.00000
|
|
34 4S 0.00138 -0.03110 -0.00452 -0.03370 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00001 0.00479 0.00020 -0.00258 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00150
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00084 0.02410 0.00269 -0.01411 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00017 0.00055 -0.00083 -0.02701 0.00000
|
|
44 8D 0 0.00000 0.00059 0.00006 0.00002 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00033 0.00519 0.00106 -0.00004 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00192
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00003 0.00043 0.00010 -0.00001 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.21341
|
|
7 5PZ 0.00000 0.15748
|
|
8 6PX 0.00000 0.00000 0.35445
|
|
9 6PY 0.16507 0.00000 0.00000 0.35445
|
|
10 6PZ 0.00000 0.11898 0.00000 0.00000 0.24982
|
|
11 7PX 0.00000 0.00000 0.15758 0.00000 0.00000
|
|
12 7PY 0.03841 0.00000 0.00000 0.15758 0.00000
|
|
13 7PZ 0.00000 0.01874 0.00000 0.00000 0.07531
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 -0.00001 0.00000 0.00000 -0.00084
|
|
32 2S 0.00000 0.00479 0.00000 0.00000 0.02410
|
|
33 3S 0.00000 0.00020 0.00000 0.00000 0.00269
|
|
34 4S 0.00000 -0.00258 0.00000 0.00000 -0.01411
|
|
35 5PX 0.00000 0.00000 0.00150 0.00000 0.00000
|
|
36 5PY 0.00006 0.00000 0.00000 0.00150 0.00000
|
|
37 5PZ 0.00000 0.00248 0.00000 0.00000 0.02662
|
|
38 6PX 0.00000 0.00000 0.00922 0.00000 0.00000
|
|
39 6PY 0.00150 0.00000 0.00000 0.00922 0.00000
|
|
40 6PZ 0.00000 0.02662 0.00000 0.00000 0.09041
|
|
41 7PX 0.00000 0.00000 0.00227 0.00000 0.00000
|
|
42 7PY 0.00038 0.00000 0.00000 0.00227 0.00000
|
|
43 7PZ 0.00000 0.00618 0.00000 0.00000 0.02028
|
|
44 8D 0 0.00000 0.00030 0.00000 0.00000 0.00126
|
|
45 8D+1 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
46 8D-1 0.00004 0.00000 0.00000 0.00045 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00332 0.00000 0.00000 0.00572
|
|
50 9D+1 0.00000 0.00000 0.00721 0.00000 0.00000
|
|
51 9D-1 0.00192 0.00000 0.00000 0.00721 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00064 0.00000 0.00000 0.00066
|
|
55 10F+1 0.00000 0.00000 0.00078 0.00000 0.00000
|
|
56 10F-1 0.00023 0.00000 0.00000 0.00078 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.16861
|
|
12 7PY 0.00000 0.16861
|
|
13 7PZ 0.00000 0.00000 0.05625
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00054
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00055 0.00059 0.00000
|
|
33 3S 0.00000 0.00000 -0.00083 0.00006 0.00000
|
|
34 4S 0.00000 0.00000 -0.02701 0.00002 0.00000
|
|
35 5PX 0.00038 0.00000 0.00000 0.00000 0.00004
|
|
36 5PY 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00618 0.00030 0.00000
|
|
38 6PX 0.00227 0.00000 0.00000 0.00000 0.00045
|
|
39 6PY 0.00000 0.00227 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.02028 0.00126 0.00000
|
|
41 7PX -0.00970 0.00000 0.00000 0.00000 0.00022
|
|
42 7PY 0.00000 -0.00970 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00333 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
45 8D+1 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00046 0.00012 0.00000
|
|
50 9D+1 0.00377 0.00000 0.00000 0.00000 0.00009
|
|
51 9D-1 0.00000 0.00377 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00005 0.00005 0.00000
|
|
55 10F+1 0.00015 0.00000 0.00000 0.00000 0.00002
|
|
56 10F-1 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00019
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00230
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00189
|
|
21 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 -0.00033 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00519 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00106 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00192
|
|
36 5PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00332 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00721
|
|
39 6PY 0.00045 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00572 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00377
|
|
42 7PY 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00046 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
51 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 9D-1 0.00189
|
|
22 9D+2 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00017
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
36 5PY 0.00192 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
39 6PY 0.00721 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
42 7PY 0.00377 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
46 8D-1 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
51 9D-1 0.00080 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
56 10F-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 10F-1 0.00009
|
|
27 10F+2 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00023 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00078 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 2 O 1S 2.00503
|
|
32 2S -0.02633 0.60471
|
|
33 3S 0.00834 0.12950 0.05305
|
|
34 4S -0.02405 0.34565 0.06399 0.34497
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.21341
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.16507
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03841
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PY 0.21341
|
|
37 5PZ 0.00000 0.15748
|
|
38 6PX 0.00000 0.00000 0.35445
|
|
39 6PY 0.16507 0.00000 0.00000 0.35445
|
|
40 6PZ 0.00000 0.11898 0.00000 0.00000 0.24982
|
|
41 7PX 0.00000 0.00000 0.15758 0.00000 0.00000
|
|
42 7PY 0.03841 0.00000 0.00000 0.15758 0.00000
|
|
43 7PZ 0.00000 0.01874 0.00000 0.00000 0.07531
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 7PX 0.16861
|
|
42 7PY 0.00000 0.16861
|
|
43 7PZ 0.00000 0.00000 0.05625
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00054
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00030
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 8D-1 0.00019
|
|
47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00230
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00189
|
|
51 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00189
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00017
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00009
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96343 0.98172 0.98172 0.00000
|
|
2 2S 1.05128 0.52564 0.52564 0.00000
|
|
3 3S 0.25273 0.12636 0.12636 0.00000
|
|
4 4S 0.61889 0.30945 0.30945 0.00000
|
|
5 5PX 0.42102 0.29430 0.12671 0.16759
|
|
6 5PY 0.42102 0.29430 0.12671 0.16759
|
|
7 5PZ 0.33715 0.16857 0.16857 0.00000
|
|
8 6PX 0.69852 0.46663 0.23190 0.23473
|
|
9 6PY 0.69852 0.46663 0.23190 0.23473
|
|
10 6PZ 0.60089 0.30045 0.30045 0.00000
|
|
11 7PX 0.36169 0.22878 0.13291 0.09588
|
|
12 7PY 0.36169 0.22878 0.13291 0.09588
|
|
13 7PZ 0.15246 0.07623 0.07623 0.00000
|
|
14 8D 0 0.00354 0.00177 0.00177 0.00000
|
|
15 8D+1 0.00131 0.00072 0.00060 0.00012
|
|
16 8D-1 0.00131 0.00072 0.00060 0.00012
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01759 0.00879 0.00879 0.00000
|
|
20 9D+1 0.01608 0.00878 0.00729 0.00149
|
|
21 9D-1 0.01608 0.00878 0.00729 0.00149
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00203 0.00102 0.00102 0.00000
|
|
25 10F+1 0.00138 0.00079 0.00059 0.00020
|
|
26 10F-1 0.00138 0.00079 0.00059 0.00020
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 1.96343 0.98172 0.98172 0.00000
|
|
32 2S 1.05128 0.52564 0.52564 0.00000
|
|
33 3S 0.25273 0.12636 0.12636 0.00000
|
|
34 4S 0.61889 0.30945 0.30945 0.00000
|
|
35 5PX 0.42102 0.29430 0.12671 0.16759
|
|
36 5PY 0.42102 0.29430 0.12671 0.16759
|
|
37 5PZ 0.33715 0.16857 0.16857 0.00000
|
|
38 6PX 0.69852 0.46663 0.23190 0.23473
|
|
39 6PY 0.69852 0.46663 0.23190 0.23473
|
|
40 6PZ 0.60089 0.30045 0.30045 0.00000
|
|
41 7PX 0.36169 0.22878 0.13291 0.09588
|
|
42 7PY 0.36169 0.22878 0.13291 0.09588
|
|
43 7PZ 0.15246 0.07623 0.07623 0.00000
|
|
44 8D 0 0.00354 0.00177 0.00177 0.00000
|
|
45 8D+1 0.00131 0.00072 0.00060 0.00012
|
|
46 8D-1 0.00131 0.00072 0.00060 0.00012
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.01759 0.00879 0.00879 0.00000
|
|
50 9D+1 0.01608 0.00878 0.00729 0.00149
|
|
51 9D-1 0.01608 0.00878 0.00729 0.00149
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00203 0.00102 0.00102 0.00000
|
|
55 10F+1 0.00138 0.00079 0.00059 0.00020
|
|
56 10F-1 0.00138 0.00079 0.00059 0.00020
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 O 7.818444 0.181556
|
|
2 O 0.181556 7.818444
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 O 1.317489 -0.317489
|
|
2 O -0.317489 1.317489
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
2 O 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 1.000000
|
|
2 O 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 43.2229
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -9.9152 YY= -9.9152 ZZ= -10.3439
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.1429 YY= 0.1429 ZZ= -0.2858
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -6.7846 YYYY= -6.7846 ZZZZ= -27.9327 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -2.2615 XXZZ= -6.0060 YYZZ= -6.0060
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.807327834277D+01 E-N=-4.110914866422D+02 KE= 1.493857955096D+02
|
|
Symmetry AG KE= 6.949386817453D+01
|
|
Symmetry B1G KE= 4.765759086425D-34
|
|
Symmetry B2G KE= 3.015261537906D+00
|
|
Symmetry B3G KE= 3.015261537906D+00
|
|
Symmetry AU KE= 1.578687664953D-33
|
|
Symmetry B1U KE= 6.505216080665D+01
|
|
Symmetry B2U KE= 4.404621726302D+00
|
|
Symmetry B3U KE= 4.404621726302D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -20.749292 29.212013
|
|
2 (SGU)--O -20.748691 29.212020
|
|
3 (SGG)--O -1.704282 2.866550
|
|
4 (SGU)--O -1.187461 3.314060
|
|
5 (SGG)--O -0.820121 2.668371
|
|
6 (PIU)--O -0.820121 2.202311
|
|
7 (PIU)--O -0.766868 2.202311
|
|
8 (PIG)--O -0.529144 3.015262
|
|
9 (PIG)--O -0.529144 3.015262
|
|
10 (SGU)--V 0.380333 2.250057
|
|
11 (PIU)--V 0.684085 1.749981
|
|
12 (PIU)--V 0.684085 1.749981
|
|
13 (SGG)--V 0.728610 1.425366
|
|
14 (SGU)--V 0.735151 3.489179
|
|
15 (PIG)--V 0.795655 1.681917
|
|
16 (PIG)--V 0.795655 1.681917
|
|
17 (SGG)--V 0.872780 2.351652
|
|
18 (SGU)--V 1.429542 2.984018
|
|
19 (DLTG)--V 1.443529 2.074554
|
|
20 (DLTG)--V 1.443529 2.074554
|
|
21 (PIU)--V 1.533632 2.449378
|
|
22 (PIU)--V 1.533632 2.449378
|
|
23 (DLTU)--V 1.860267 2.495204
|
|
24 (DLTU)--V 1.860267 2.495204
|
|
25 (SGG)--V 2.380763 3.421802
|
|
26 (SGU)--V 2.449404 4.138444
|
|
27 (PIG)--V 2.454311 3.201736
|
|
28 (PIG)--V 2.454311 3.201736
|
|
29 (PIU)--V 3.858887 9.355063
|
|
30 (PIU)--V 3.858887 9.355063
|
|
31 (SGG)--V 4.060529 9.273373
|
|
32 (PIG)--V 4.146295 9.221594
|
|
33 (PIG)--V 4.146295 9.221594
|
|
34 (DLTG)--V 4.977757 5.979035
|
|
35 (DLTG)--V 4.977757 5.979035
|
|
36 (PIU)--V 5.055335 6.305409
|
|
37 (PIU)--V 5.055335 6.305409
|
|
38 (SGU)--V 5.186212 9.838197
|
|
39 (SGG)--V 5.314044 7.492209
|
|
40 (PHIU)--V 5.314044 6.299494
|
|
41 (PHIU)--V 5.321435 6.299494
|
|
42 (PHIG)--V 5.562462 6.558849
|
|
43 (PHIG)--V 5.562462 6.558849
|
|
44 (DLTU)--V 6.121818 7.412197
|
|
45 (DLTU)--V 6.121818 7.412197
|
|
46 (SGU)--V 6.224840 9.984431
|
|
47 (DLTG)--V 6.498992 9.249872
|
|
48 (DLTG)--V 6.498992 9.249872
|
|
49 (DLTU)--V 6.713889 9.213175
|
|
50 (DLTU)--V 6.713889 9.213175
|
|
51 (PIG)--V 6.775764 9.518869
|
|
52 (PIG)--V 6.775764 9.518869
|
|
53 (PIU)--V 6.880245 9.460283
|
|
54 (PIU)--V 6.880245 9.460283
|
|
55 (SGU)--V 7.166490 12.318132
|
|
56 (SGG)--V 7.510572 22.729292
|
|
57 (PIG)--V 7.651585 9.079001
|
|
58 (PIG)--V 7.651585 9.079001
|
|
59 (SGG)--V 8.073642 12.836055
|
|
60 (SGU)--V 12.864376 30.753495
|
|
Total kinetic energy from orbitals= 1.554163185854D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 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 1.101121 1.101121 -2.202242
|
|
2 Atom 1.101121 1.101121 -2.202242
|
|
--------------------------------------------------------
|
|
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 -2.2022 159.353 56.861 53.154 0.0000 0.0000 1.0000
|
|
1 O(17) Bbb 1.1011 -79.676 -28.431 -26.577 0.2898 0.9571 0.0000
|
|
Bcc 1.1011 -79.676 -28.431 -26.577 0.9571 -0.2898 0.0000
|
|
|
|
Baa -2.2022 159.353 56.861 53.154 0.0000 0.0000 1.0000
|
|
2 O(17) Bbb 1.1011 -79.676 -28.431 -26.577 0.2898 0.9571 0.0000
|
|
Bcc 1.1011 -79.676 -28.431 -26.577 0.9571 -0.2898 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Mar 29 22:41:51 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVTZ\O2(3)\LOOS\29-Mar-2019\0
|
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Ver
|
|
sion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6527979\MP2=-150.1269572\MP3
|
|
=-150.1023091\PUHF=-149.6527979\PMP2-0=-150.1269572\MP4SDQ=-150.113997
|
|
6\CCSD=-150.1097443\CCSD(T)=-150.1286663\RMSD=5.728e-09\PG=D*H [C*(O1.
|
|
O1)]\\@
|
|
|
|
|
|
KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN
|
|
THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT
|
|
MANY WOULD ENTER HER PORTALS.
|
|
-- DMITRI IVANOVICH MENDELEEV
|
|
"FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN,
|
|
AND CO. LONDON, 1891
|
|
Job cpu time: 0 days 0 hours 5 minutes 56.6 seconds.
|
|
File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Mar 29 22:41:51 2019.
|