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srDFT_G2/G09/Small_core/Molecules/vtz/H2O.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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Entering Gaussian System, Link 0=g09
Input=H2O.inp
Output=H2O.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-49113.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49114.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 18:29:42 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 OH
H 1 OH 2 HOH
Variables:
OH 0.9621
HOH 103.71685
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 18:29:42 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 1 0 0.000000 0.000000 0.962102
3 1 0 0.934663 0.000000 -0.228137
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.962102 0.000000
3 H 0.962102 1.513362 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
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 0.118840
2 1 0 0.000000 0.756681 -0.475361
3 1 0 0.000000 -0.756681 -0.475361
---------------------------------------------------------------------
Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917
Leave Link 202 at Wed Mar 27 18:29:42 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: 3 primitive shells out of 42 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368
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 0.224575418368
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 0.224575418368
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368
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 0.224575418368
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.224575418368
0.1428000000D+01 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.429920183864 -0.898301673472
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.429920183864 -0.898301673472
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.429920183864 -0.898301673472
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.429920183864 -0.898301673472
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.429920183864 -0.898301673472
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.429920183864 -0.898301673472
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.429920183864 -0.898301673472
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.429920183864 -0.898301673472
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.429920183864 -0.898301673472
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.429920183864 -0.898301673472
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.429920183864 -0.898301673472
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.429920183864 -0.898301673472
0.1057000000D+01 0.1000000000D+01
There are 27 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
There are 23 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 17 symmetry adapted basis functions of B2 symmetry.
58 basis functions, 86 primitive gaussians, 65 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1500165173 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 18:29:42 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= 58 RedAO= T EigKep= 3.59D-03 NBF= 23 7 11 17
NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17
Leave Link 302 at Wed Mar 27 18:29:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 18:29:42 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-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= -76.1514155400566
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1)
(A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1)
(B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2)
(B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2)
(B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1)
(B2) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Mar 27 18:29:43 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=3462475.
IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450
LenX= 32763450 LenY= 32758784
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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -75.9653461709017
DIIS: error= 7.93D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.9653461709017 IErMin= 1 ErrMin= 7.93D-02
ErrMax= 7.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01
IDIUse=3 WtCom= 2.07D-01 WtEn= 7.93D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.526 Goal= None Shift= 0.000
GapD= 0.526 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.56D-03 MaxDP=6.61D-02 OVMax= 1.26D-01
Cycle 2 Pass 1 IDiag 1:
E= -76.0228728356065 Delta-E= -0.057526664705 Rises=F Damp=F
DIIS: error= 4.71D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.0228728356065 IErMin= 2 ErrMin= 4.71D-02
ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-02 BMatP= 2.03D-01
IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01
Coeff-Com: 0.317D+00 0.683D+00
Coeff-En: 0.156D+00 0.844D+00
Coeff: 0.241D+00 0.759D+00
Gap= 0.673 Goal= None Shift= 0.000
RMSDP=1.89D-03 MaxDP=3.89D-02 DE=-5.75D-02 OVMax= 5.76D-02
Cycle 3 Pass 1 IDiag 1:
E= -76.0546300038239 Delta-E= -0.031757168217 Rises=F Damp=F
DIIS: error= 1.32D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.0546300038239 IErMin= 3 ErrMin= 1.32D-02
ErrMax= 1.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-03 BMatP= 5.62D-02
IDIUse=3 WtCom= 8.68D-01 WtEn= 1.32D-01
Coeff-Com: -0.304D-01 0.167D+00 0.863D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.264D-01 0.145D+00 0.881D+00
Gap= 0.642 Goal= None Shift= 0.000
RMSDP=3.76D-04 MaxDP=6.36D-03 DE=-3.18D-02 OVMax= 1.42D-02
Cycle 4 Pass 1 IDiag 1:
E= -76.0567152163462 Delta-E= -0.002085212522 Rises=F Damp=F
DIIS: error= 1.39D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.0567152163462 IErMin= 4 ErrMin= 1.39D-03
ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-05 BMatP= 3.42D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02
Coeff-Com: 0.651D-02-0.669D-01-0.210D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.642D-02-0.659D-01-0.207D+00 0.127D+01
Gap= 0.645 Goal= None Shift= 0.000
RMSDP=7.07D-05 MaxDP=1.12D-03 DE=-2.09D-03 OVMax= 2.02D-03
Cycle 5 Pass 1 IDiag 1:
E= -76.0567442807774 Delta-E= -0.000029064431 Rises=F Damp=F
DIIS: error= 2.43D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.0567442807774 IErMin= 5 ErrMin= 2.43D-04
ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.98D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03
Coeff-Com: 0.376D-03 0.274D-02-0.927D-03-0.244D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.375D-03 0.273D-02-0.924D-03-0.244D+00 0.124D+01
Gap= 0.646 Goal= None Shift= 0.000
RMSDP=1.82D-05 MaxDP=2.60D-04 DE=-2.91D-05 OVMax= 6.13D-04
Cycle 6 Pass 1 IDiag 1:
E= -76.0567454961701 Delta-E= -0.000001215393 Rises=F Damp=F
DIIS: error= 3.32D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -76.0567454961701 IErMin= 6 ErrMin= 3.32D-05
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 6.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01
Coeff: -0.220D-03 0.104D-02 0.470D-02 0.169D-01-0.284D+00 0.126D+01
Gap= 0.646 Goal= None Shift= 0.000
RMSDP=3.44D-06 MaxDP=5.43D-05 DE=-1.22D-06 OVMax= 1.21D-04
Cycle 7 Pass 1 IDiag 1:
E= -76.0567455300830 Delta-E= -0.000000033913 Rises=F Damp=F
DIIS: error= 4.95D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -76.0567455300830 IErMin= 7 ErrMin= 4.95D-06
ErrMax= 4.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.25D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00
Coeff-Com: 0.117D+01
Coeff: 0.176D-04-0.353D-03-0.913D-03 0.121D-01-0.230D-01-0.158D+00
Coeff: 0.117D+01
Gap= 0.646 Goal= None Shift= 0.000
RMSDP=4.72D-07 MaxDP=7.53D-06 DE=-3.39D-08 OVMax= 2.04D-05
Cycle 8 Pass 1 IDiag 1:
E= -76.0567455311895 Delta-E= -0.000000001106 Rises=F Damp=F
DIIS: error= 1.47D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -76.0567455311895 IErMin= 8 ErrMin= 1.47D-06
ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-11 BMatP= 5.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01
Coeff-Com: -0.372D+00 0.137D+01
Coeff: 0.580D-05 0.597D-04 0.677D-04-0.499D-02 0.223D-01-0.119D-01
Coeff: -0.372D+00 0.137D+01
Gap= 0.646 Goal= None Shift= 0.000
RMSDP=1.36D-07 MaxDP=1.92D-06 DE=-1.11D-09 OVMax= 4.80D-06
Cycle 9 Pass 1 IDiag 1:
E= -76.0567455312588 Delta-E= -0.000000000069 Rises=F Damp=F
DIIS: error= 2.20D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -76.0567455312588 IErMin= 9 ErrMin= 2.20D-07
ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-13 BMatP= 3.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02
Coeff-Com: 0.831D-01-0.387D+00 0.130D+01
Coeff: -0.168D-05-0.683D-05 0.199D-06 0.933D-03-0.425D-02 0.281D-02
Coeff: 0.831D-01-0.387D+00 0.130D+01
Gap= 0.646 Goal= None Shift= 0.000
RMSDP=1.85D-08 MaxDP=2.36D-07 DE=-6.93D-11 OVMax= 6.22D-07
Cycle 10 Pass 1 IDiag 1:
E= -76.0567455312604 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 4.08D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -76.0567455312604 IErMin=10 ErrMin= 4.08D-08
ErrMax= 4.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-14 BMatP= 5.94D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02
Coeff-Com: -0.163D-01 0.901D-01-0.465D+00 0.139D+01
Coeff: 0.489D-06 0.156D-06-0.402D-05-0.186D-03 0.893D-03-0.103D-02
Coeff: -0.163D-01 0.901D-01-0.465D+00 0.139D+01
Gap= 0.646 Goal= None Shift= 0.000
RMSDP=6.42D-09 MaxDP=1.33D-07 DE=-1.58D-12 OVMax= 1.99D-07
SCF Done: E(ROHF) = -76.0567455313 A.U. after 10 cycles
NFock= 10 Conv=0.64D-08 -V/T= 2.0009
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.598795975268D+01 PE=-1.990253012526D+02 EE= 3.783057945134D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 18:29:43 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 58
NBasis= 58 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
Singles contribution to E2= -0.2620763665D-15
Leave Link 801 at Wed Mar 27 18:29:43 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33270608
LASXX= 116203 LTotXX= 116203 LenRXX= 240893
LTotAB= 124690 MaxLAS= 441090 LenRXY= 0
NonZer= 357096 LenScr= 1048576 LnRSAI= 441090
LnScr1= 1310720 LExtra= 0 Total= 3041279
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 5 LenV= 33270608
LASXX= 116203 LTotXX= 116203 LenRXX= 220069
LTotAB= 103866 MaxLAS= 441090 LenRXY= 0
NonZer= 336272 LenScr= 917504 LnRSAI= 441090
LnScr1= 1310720 LExtra= 0 Total= 2889383
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 = 0.7717522353D-02 E2= -0.3332302885D-01
alpha-beta T2 = 0.4532425743D-01 E2= -0.2088287180D+00
beta-beta T2 = 0.7717522353D-02 E2= -0.3332302885D-01
ANorm= 0.1029931698D+01
E2 = -0.2754747757D+00 EUMP2 = -0.76332220306955D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.76056745531D+02 E(PMP2)= -0.76332220307D+02
Leave Link 804 at Wed Mar 27 18:29:44 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=3411002.
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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.78207210D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.7349791D-02 conv= 1.00D-05.
RLE energy= -0.2716550958
E3= -0.39473334D-02 EROMP3= -0.76336167640D+02
E4(SDQ)= -0.20645640D-02 ROMP4(SDQ)= -0.76338232204D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27160139 E(Corr)= -76.328346919
NORM(A)= 0.10289074D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7091242D-01 conv= 1.00D-05.
RLE energy= -0.2722974473
DE(Corr)= -0.27539982 E(CORR)= -76.332145352 Delta=-3.80D-03
NORM(A)= 0.10289853D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4602341D-01 conv= 1.00D-05.
RLE energy= -0.2775554561
DE(Corr)= -0.27623101 E(CORR)= -76.332976546 Delta=-8.31D-04
NORM(A)= 0.10305426D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.6211649D-02 conv= 1.00D-05.
RLE energy= -0.2817987365
DE(Corr)= -0.27893407 E(CORR)= -76.335679598 Delta=-2.70D-03
NORM(A)= 0.10324791D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1977609D-02 conv= 1.00D-05.
RLE energy= -0.2810106572
DE(Corr)= -0.28157577 E(CORR)= -76.338321305 Delta=-2.64D-03
NORM(A)= 0.10321286D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.3956894D-03 conv= 1.00D-05.
RLE energy= -0.2811819252
DE(Corr)= -0.28106959 E(CORR)= -76.337815117 Delta= 5.06D-04
NORM(A)= 0.10322140D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.0872355D-04 conv= 1.00D-05.
RLE energy= -0.2811815754
DE(Corr)= -0.28118258 E(CORR)= -76.337928114 Delta=-1.13D-04
NORM(A)= 0.10322149D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.1382451D-05 conv= 1.00D-05.
RLE energy= -0.2811825289
DE(Corr)= -0.28118254 E(CORR)= -76.337928075 Delta= 3.90D-08
NORM(A)= 0.10322152D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.4871730D-05 conv= 1.00D-05.
RLE energy= -0.2811823508
DE(Corr)= -0.28118226 E(CORR)= -76.337927794 Delta= 2.81D-07
NORM(A)= 0.10322154D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.0881273D-06 conv= 1.00D-05.
RLE energy= -0.2811823957
DE(Corr)= -0.28118234 E(CORR)= -76.337927870 Delta=-7.56D-08
NORM(A)= 0.10322155D+01
CI/CC converged in 10 iterations to DelEn=-7.56D-08 Conv= 1.00D-07 ErrA1= 6.09D-06 Conv= 1.00D-05
Largest amplitude= 4.77D-02
Time for triples= 27.30 seconds.
T4(CCSD)= -0.80136625D-02
T5(CCSD)= 0.19448436D-03
CCSD(T)= -0.76345747048D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 18:33:27 2019, MaxMem= 33554432 cpu: 30.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1)
(A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A1)
(B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1)
(B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2)
(B1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (A1)
(B2) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.55599 -1.34376 -0.70561 -0.57838 -0.50435
Alpha virt. eigenvalues -- 0.14161 0.20377 0.54086 0.60227 0.66856
Alpha virt. eigenvalues -- 0.78722 0.79596 0.80563 0.86180 0.95136
Alpha virt. eigenvalues -- 1.13624 1.19658 1.52068 1.56051 2.03856
Alpha virt. eigenvalues -- 2.05882 2.06240 2.17146 2.23468 2.58348
Alpha virt. eigenvalues -- 2.96203 3.34837 3.48474 3.58505 3.65447
Alpha virt. eigenvalues -- 3.79557 3.87340 3.88557 3.96109 4.01670
Alpha virt. eigenvalues -- 4.07185 4.18760 4.30220 4.37239 4.58508
Alpha virt. eigenvalues -- 4.67993 4.85575 5.14623 5.24857 5.52263
Alpha virt. eigenvalues -- 6.04582 6.56271 6.90479 6.93346 7.00373
Alpha virt. eigenvalues -- 7.00968 7.03102 7.17329 7.22903 7.44766
Alpha virt. eigenvalues -- 7.78558 8.27394 12.79311
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.55599 -1.34376 -0.70561 -0.57838 -0.50435
1 1 O 1S 0.97686 -0.20110 0.00000 -0.06649 0.00000
2 2S -0.00819 0.48662 0.00000 0.17318 0.00000
3 3S 0.04349 0.13229 0.00000 0.05385 0.00000
4 4S 0.00119 0.28455 0.00000 0.27823 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.35720
6 5PY 0.00000 0.00000 0.28240 0.00000 0.00000
7 5PZ -0.00190 -0.04424 0.00000 0.31216 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.44443
9 6PY 0.00000 0.00000 0.34070 0.00000 0.00000
10 6PZ 0.00151 -0.06370 0.00000 0.38169 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.37575
12 7PY 0.00000 0.00000 0.16102 0.00000 0.00000
13 7PZ 0.00015 -0.01242 0.00000 0.27594 0.00000
14 8D 0 0.00002 0.00107 0.00000 -0.00559 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00521
16 8D-1 0.00000 0.00000 -0.01310 0.00000 0.00000
17 8D+2 -0.00004 -0.00375 0.00000 0.00325 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00018 0.00304 0.00000 -0.01828 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01810
21 9D-1 0.00000 0.00000 -0.02277 0.00000 0.00000
22 9D+2 0.00050 -0.00753 0.00000 0.00576 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00001 0.00083 0.00000 0.00076 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00161
26 10F-1 0.00000 0.00000 0.00030 0.00000 0.00000
27 10F+2 -0.00010 0.00285 0.00000 -0.00312 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 -0.00398
30 10F-3 0.00000 0.00000 -0.00332 0.00000 0.00000
31 2 H 1S 0.00050 0.08867 0.14122 -0.08652 0.00000
32 2S 0.00102 0.07293 0.21928 -0.14047 0.00000
33 3S -0.00025 0.00630 0.06256 -0.02670 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00994
35 4PY -0.00024 -0.01036 -0.00919 0.00948 0.00000
36 4PZ 0.00014 0.00744 0.01275 0.00055 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.03120
38 5PY -0.00045 -0.00986 -0.01915 0.02165 0.00000
39 5PZ 0.00031 0.00507 0.02392 0.01198 0.00000
40 6D 0 -0.00006 -0.00003 0.00207 0.00216 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00288
42 6D-1 0.00011 -0.00194 -0.00566 0.00077 0.00000
43 6D+2 0.00001 -0.00134 -0.00304 0.00327 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00413
45 3 H 1S 0.00050 0.08867 -0.14122 -0.08652 0.00000
46 2S 0.00102 0.07293 -0.21928 -0.14047 0.00000
47 3S -0.00025 0.00630 -0.06256 -0.02670 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00994
49 4PY 0.00024 0.01036 -0.00919 -0.00948 0.00000
50 4PZ 0.00014 0.00744 -0.01275 0.00055 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.03120
52 5PY 0.00045 0.00986 -0.01915 -0.02165 0.00000
53 5PZ 0.00031 0.00507 -0.02392 0.01198 0.00000
54 6D 0 -0.00006 -0.00003 -0.00207 0.00216 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00288
56 6D-1 -0.00011 0.00194 -0.00566 -0.00077 0.00000
57 6D+2 0.00001 -0.00134 0.00304 0.00327 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00413
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.14161 0.20377 0.54086 0.60227 0.66856
1 1 O 1S -0.06939 0.00000 0.00000 0.05312 0.00448
2 2S 0.09852 0.00000 0.00000 -0.19354 0.07053
3 3S 0.03830 0.00000 0.00000 -0.02938 -0.04202
4 4S 1.53062 0.00000 0.00000 -0.69566 4.57354
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.13684 -0.10699 0.00000 0.00000
7 5PZ -0.08054 0.00000 0.00000 0.09717 0.24627
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.20190 -0.27473 0.00000 0.00000
10 6PZ -0.19419 0.00000 0.00000 0.16076 0.10770
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.83460 -1.22350 0.00000 0.00000
13 7PZ -0.46038 0.00000 0.00000 0.66418 -2.66889
14 8D 0 0.00102 0.00000 0.00000 -0.00565 -0.01622
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00296 -0.02732 0.00000 0.00000
17 8D+2 0.00239 0.00000 0.00000 -0.01953 0.02281
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00954 0.00000 0.00000 0.00828 0.08974
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.05970 0.13719 0.00000 0.00000
22 9D+2 -0.05035 0.00000 0.00000 0.03214 -0.27746
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00413 0.00000 0.00000 -0.00894 0.01112
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.00090 -0.01497 0.00000 0.00000
27 10F+2 0.00855 0.00000 0.00000 -0.01659 0.03153
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 0.00278 0.01543 0.00000 0.00000
31 2 H 1S -0.02744 0.01791 0.09893 0.08077 0.03394
32 2S -0.27506 0.13339 1.53680 1.42225 -2.28265
33 3S -0.91806 1.76149 -0.60588 -0.59073 -0.46194
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00576 0.01193 -0.04650 -0.03036 0.02343
36 4PZ 0.00179 -0.01066 0.02980 0.01694 -0.01260
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.14032 -0.13260 -0.03907 0.20680 0.93601
39 5PZ -0.10976 0.10699 -0.02424 0.05546 -0.62298
40 6D 0 -0.00407 -0.00052 -0.00424 0.01218 0.00276
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.01747 -0.00944 -0.02941 -0.00889 0.06461
43 6D+2 0.00822 -0.00892 -0.01438 -0.00891 0.05130
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.02744 -0.01791 -0.09893 0.08077 0.03394
46 2S -0.27506 -0.13339 -1.53680 1.42225 -2.28265
47 3S -0.91806 -1.76149 0.60588 -0.59073 -0.46194
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00576 0.01193 -0.04650 0.03036 -0.02343
50 4PZ 0.00179 0.01066 -0.02980 0.01694 -0.01260
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.14032 -0.13260 -0.03907 -0.20680 -0.93601
53 5PZ -0.10976 -0.10699 0.02424 0.05546 -0.62298
54 6D 0 -0.00407 0.00052 0.00424 0.01218 0.00276
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.01747 -0.00944 -0.02941 0.00889 -0.06461
57 6D+2 0.00822 0.00892 0.01438 -0.00891 0.05130
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(B1)--V (A1)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 0.78722 0.79596 0.80563 0.86180 0.95136
1 1 O 1S 0.00000 0.02835 0.00000 0.00000 0.00000
2 2S 0.00000 -0.11165 0.00000 0.00000 0.00000
3 3S 0.00000 -0.01896 0.00000 0.00000 0.00000
4 4S 0.00000 -0.66775 0.00000 0.00000 0.00000
5 5PX -0.25883 0.00000 0.00000 0.00000 0.02209
6 5PY 0.00000 0.00000 -0.27658 0.00000 0.00000
7 5PZ 0.00000 0.05343 0.00000 0.00000 0.00000
8 6PX -0.77337 0.00000 0.00000 0.00000 0.04883
9 6PY 0.00000 0.00000 0.01364 0.00000 0.00000
10 6PZ 0.00000 0.14981 0.00000 0.00000 0.00000
11 7PX 1.16236 0.00000 0.00000 0.00000 1.14204
12 7PY 0.00000 0.00000 2.95486 0.00000 0.00000
13 7PZ 0.00000 1.31625 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.03669 0.00000 0.00000 0.00000
15 8D+1 0.00849 0.00000 0.00000 0.00000 0.02432
16 8D-1 0.00000 0.00000 0.02614 0.00000 0.00000
17 8D+2 0.00000 0.00930 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.02705 0.00000
19 9D 0 0.00000 -0.13952 0.00000 0.00000 0.00000
20 9D+1 -0.03546 0.00000 0.00000 0.00000 -0.00390
21 9D-1 0.00000 0.00000 -0.45926 0.00000 0.00000
22 9D+2 0.00000 -0.06375 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.02805 0.00000
24 10F 0 0.00000 0.01595 0.00000 0.00000 0.00000
25 10F+1 0.00286 0.00000 0.00000 0.00000 0.00587
26 10F-1 0.00000 0.00000 0.02711 0.00000 0.00000
27 10F+2 0.00000 -0.00225 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.01606 0.00000
29 10F+3 -0.00631 0.00000 0.00000 0.00000 -0.01807
30 10F-3 0.00000 0.00000 -0.02115 0.00000 0.00000
31 2 H 1S 0.00000 -0.00915 0.03108 0.00000 0.00000
32 2S 0.00000 0.94195 -1.63675 0.00000 0.00000
33 3S 0.00000 -0.24944 -1.46560 0.00000 0.00000
34 4PX -0.01327 0.00000 0.00000 -0.06044 0.07239
35 4PY 0.00000 0.02190 0.04147 0.00000 0.00000
36 4PZ 0.00000 0.03805 -0.03380 0.00000 0.00000
37 5PX 0.02025 0.00000 0.00000 0.84648 -1.00179
38 5PY 0.00000 -0.53989 0.91791 0.00000 0.00000
39 5PZ 0.00000 -0.67539 -0.75676 0.00000 0.00000
40 6D 0 0.00000 -0.04223 -0.00290 0.00000 0.00000
41 6D+1 -0.01418 0.00000 0.00000 0.02478 -0.00337
42 6D-1 0.00000 0.02350 0.09187 0.00000 0.00000
43 6D+2 0.00000 -0.03035 0.06035 0.00000 0.00000
44 6D-2 0.01925 0.00000 0.00000 -0.01211 0.03994
45 3 H 1S 0.00000 -0.00915 -0.03108 0.00000 0.00000
46 2S 0.00000 0.94195 1.63675 0.00000 0.00000
47 3S 0.00000 -0.24944 1.46560 0.00000 0.00000
48 4PX -0.01327 0.00000 0.00000 0.06044 0.07239
49 4PY 0.00000 -0.02190 0.04147 0.00000 0.00000
50 4PZ 0.00000 0.03805 0.03380 0.00000 0.00000
51 5PX 0.02025 0.00000 0.00000 -0.84648 -1.00179
52 5PY 0.00000 0.53989 0.91791 0.00000 0.00000
53 5PZ 0.00000 -0.67539 0.75676 0.00000 0.00000
54 6D 0 0.00000 -0.04223 0.00290 0.00000 0.00000
55 6D+1 -0.01418 0.00000 0.00000 -0.02478 -0.00337
56 6D-1 0.00000 -0.02350 0.09187 0.00000 0.00000
57 6D+2 0.00000 -0.03035 -0.06035 0.00000 0.00000
58 6D-2 -0.01925 0.00000 0.00000 -0.01211 -0.03994
16 17 18 19 20
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.13624 1.19658 1.52068 1.56051 2.03856
1 1 O 1S 0.05885 0.00000 0.00000 -0.02891 0.00000
2 2S -0.82368 0.00000 0.00000 0.88201 0.00000
3 3S -0.26781 0.00000 0.00000 0.25058 0.00000
4 4S 6.99146 0.00000 0.00000 1.92850 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00737
6 5PY 0.00000 0.02605 0.19615 0.00000 0.00000
7 5PZ -0.05111 0.00000 0.00000 -0.18282 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04636
9 6PY 0.00000 0.16504 1.21702 0.00000 0.00000
10 6PZ -1.04800 0.00000 0.00000 -0.62567 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.70587
12 7PY 0.00000 1.62439 0.84023 0.00000 0.00000
13 7PZ -1.70614 0.00000 0.00000 -0.28611 0.00000
14 8D 0 0.00062 0.00000 0.00000 0.00218 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01446
16 8D-1 0.00000 0.00336 0.00017 0.00000 0.00000
17 8D+2 0.01153 0.00000 0.00000 0.00984 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.03446 0.00000 0.00000 0.00564 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.16972
21 9D-1 0.00000 -0.07076 0.05855 0.00000 0.00000
22 9D+2 -0.28560 0.00000 0.00000 0.24659 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.04092 0.00000 0.00000 -0.02391 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.01369
26 10F-1 0.00000 -0.00449 -0.00625 0.00000 0.00000
27 10F+2 0.07786 0.00000 0.00000 -0.05165 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 0.00209
30 10F-3 0.00000 -0.01173 0.00333 0.00000 0.00000
31 2 H 1S 0.02899 0.00920 -0.13694 -0.10960 0.00000
32 2S -2.90491 -0.88716 -1.39402 -0.91448 0.00000
33 3S -0.60886 -0.06565 -0.75831 -0.28110 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.04133
35 4PY 0.07638 0.06923 -0.07247 -0.12834 0.00000
36 4PZ -0.07774 0.05901 0.05692 0.09996 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.67182
38 5PY 1.14684 -0.63076 1.45637 1.04727 0.00000
39 5PZ -0.74298 -1.04658 -1.06373 -0.82623 0.00000
40 6D 0 -0.04064 -0.01210 0.00783 -0.00223 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.07131
42 6D-1 0.15362 0.01125 0.08413 -0.03645 0.00000
43 6D+2 0.09937 0.00245 0.05256 -0.00817 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.02437
45 3 H 1S 0.02899 -0.00920 0.13694 -0.10960 0.00000
46 2S -2.90491 0.88716 1.39402 -0.91448 0.00000
47 3S -0.60886 0.06565 0.75831 -0.28110 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.04133
49 4PY -0.07638 0.06923 -0.07247 0.12834 0.00000
50 4PZ -0.07774 -0.05901 -0.05692 0.09996 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.67182
52 5PY -1.14684 -0.63076 1.45637 -1.04727 0.00000
53 5PZ -0.74298 1.04658 1.06373 -0.82623 0.00000
54 6D 0 -0.04064 0.01210 -0.00783 -0.00223 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.07131
56 6D-1 -0.15362 0.01125 0.08413 0.03645 0.00000
57 6D+2 0.09937 -0.00245 -0.05256 -0.00817 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.02437
21 22 23 24 25
(B2)--V (A2)--V (A1)--V (A1)--V (A1)--V
Eigenvalues -- 2.05882 2.06240 2.17146 2.23468 2.58348
1 1 O 1S 0.00000 0.00000 0.01682 0.02123 -0.05590
2 2S 0.00000 0.00000 0.40790 0.28318 -0.38580
3 3S 0.00000 0.00000 0.05539 -0.03873 -0.01599
4 4S 0.00000 0.00000 2.46510 6.83729 -0.32426
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.02039 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.05720 -0.11654 -0.20755
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -1.85262 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.42047 -0.94362 0.31976
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -2.76775 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.30157 -2.74138 0.26783
14 8D 0 0.00000 0.00000 0.00887 -0.00188 0.00475
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.01239 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00346 0.00264 0.02170
18 8D-2 0.00000 -0.01487 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.01682 0.89469 -0.21354
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 1.74159 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.91786 -1.14910 -0.42481
23 9D-2 0.00000 1.23366 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.04335 0.02468 -0.04967
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.11826 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.05882 0.08259 -0.11416
28 10F-2 0.00000 -0.02018 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.08643 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.41922 0.00000 0.23464 0.23666 -0.93558
32 2S 4.51691 0.00000 -1.72170 -4.23754 1.31110
33 3S 0.25010 0.00000 -0.02030 -0.14604 -0.35427
34 4PX 0.00000 0.05664 0.00000 0.00000 0.00000
35 4PY -0.15777 0.00000 0.09993 0.05793 -0.10950
36 4PZ 0.16730 0.00000 0.04672 -0.06022 0.08866
37 5PX 0.00000 -0.60789 0.00000 0.00000 0.00000
38 5PY -1.76777 0.00000 0.25342 1.54219 -0.17825
39 5PZ 1.27647 0.00000 -1.01234 -0.75106 -0.02760
40 6D 0 -0.00284 0.00000 -0.04830 0.01230 0.03516
41 6D+1 0.00000 0.01363 0.00000 0.00000 0.00000
42 6D-1 -0.26751 0.00000 0.05776 0.11983 0.08209
43 6D+2 -0.15244 0.00000 0.00896 0.06739 -0.14884
44 6D-2 0.00000 0.05645 0.00000 0.00000 0.00000
45 3 H 1S 0.41922 0.00000 0.23464 0.23666 -0.93558
46 2S -4.51691 0.00000 -1.72170 -4.23754 1.31110
47 3S -0.25010 0.00000 -0.02030 -0.14604 -0.35427
48 4PX 0.00000 -0.05664 0.00000 0.00000 0.00000
49 4PY -0.15777 0.00000 -0.09993 -0.05793 0.10950
50 4PZ -0.16730 0.00000 0.04672 -0.06022 0.08866
51 5PX 0.00000 0.60789 0.00000 0.00000 0.00000
52 5PY -1.76777 0.00000 -0.25342 -1.54219 0.17825
53 5PZ -1.27647 0.00000 -1.01234 -0.75106 -0.02760
54 6D 0 0.00284 0.00000 -0.04830 0.01230 0.03516
55 6D+1 0.00000 -0.01363 0.00000 0.00000 0.00000
56 6D-1 -0.26751 0.00000 -0.05776 -0.11983 -0.08209
57 6D+2 0.15244 0.00000 0.00896 0.06739 -0.14884
58 6D-2 0.00000 0.05645 0.00000 0.00000 0.00000
26 27 28 29 30
(B2)--V (B1)--V (A1)--V (A2)--V (B2)--V
Eigenvalues -- 2.96203 3.34837 3.48474 3.58505 3.65447
1 1 O 1S 0.00000 0.00000 0.00111 0.00000 0.00000
2 2S 0.00000 0.00000 0.03977 0.00000 0.00000
3 3S 0.00000 0.00000 -0.01059 0.00000 0.00000
4 4S 0.00000 0.00000 0.98732 0.00000 0.00000
5 5PX 0.00000 -0.08806 0.00000 0.00000 0.00000
6 5PY -0.31654 0.00000 0.00000 0.00000 -0.00678
7 5PZ 0.00000 0.00000 0.06848 0.00000 0.00000
8 6PX 0.00000 0.05592 0.00000 0.00000 0.00000
9 6PY 0.41916 0.00000 0.00000 0.00000 0.10632
10 6PZ 0.00000 0.00000 -0.02015 0.00000 0.00000
11 7PX 0.00000 0.13386 0.00000 0.00000 0.00000
12 7PY -0.55361 0.00000 0.00000 0.00000 0.10842
13 7PZ 0.00000 0.00000 -0.33203 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.03533 0.00000 0.00000
15 8D+1 0.00000 -0.01946 0.00000 0.00000 0.00000
16 8D-1 0.00035 0.00000 0.00000 0.00000 -0.05987
17 8D+2 0.00000 0.00000 0.02788 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.04770 0.00000
19 9D 0 0.00000 0.00000 -0.41967 0.00000 0.00000
20 9D+1 0.00000 -0.34522 0.00000 0.00000 0.00000
21 9D-1 0.69206 0.00000 0.00000 0.00000 -0.35704
22 9D+2 0.00000 0.00000 0.08850 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.09210 0.00000
24 10F 0 0.00000 0.00000 -0.03862 0.00000 0.00000
25 10F+1 0.00000 -0.08901 0.00000 0.00000 0.00000
26 10F-1 0.08523 0.00000 0.00000 0.00000 0.01946
27 10F+2 0.00000 0.00000 0.08851 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.11423 0.00000
29 10F+3 0.00000 -0.08254 0.00000 0.00000 0.00000
30 10F-3 -0.09881 0.00000 0.00000 0.00000 -0.03951
31 2 H 1S 0.85871 0.00000 0.31413 0.00000 -0.32323
32 2S -0.60717 0.00000 -0.84110 0.00000 0.01859
33 3S 0.58027 0.00000 0.05024 0.00000 -0.21845
34 4PX 0.00000 0.20093 0.00000 0.46217 0.00000
35 4PY 0.15465 0.00000 0.07243 0.00000 -0.25661
36 4PZ -0.09259 0.00000 -0.07950 0.00000 0.03569
37 5PX 0.00000 -0.21020 0.00000 -0.29080 0.00000
38 5PY -0.07369 0.00000 0.13577 0.00000 0.34416
39 5PZ 0.01734 0.00000 -0.17722 0.00000 -0.09224
40 6D 0 0.12476 0.00000 0.11838 0.00000 0.49790
41 6D+1 0.00000 0.52316 0.00000 -0.43152 0.00000
42 6D-1 0.12148 0.00000 0.32009 0.00000 0.43115
43 6D+2 -0.13112 0.00000 -0.60512 0.00000 -0.15902
44 6D-2 0.00000 0.37869 0.00000 -0.38997 0.00000
45 3 H 1S -0.85871 0.00000 0.31413 0.00000 0.32323
46 2S 0.60717 0.00000 -0.84110 0.00000 -0.01859
47 3S -0.58027 0.00000 0.05024 0.00000 0.21845
48 4PX 0.00000 0.20093 0.00000 -0.46217 0.00000
49 4PY 0.15465 0.00000 -0.07243 0.00000 -0.25661
50 4PZ 0.09259 0.00000 -0.07950 0.00000 -0.03569
51 5PX 0.00000 -0.21020 0.00000 0.29080 0.00000
52 5PY -0.07369 0.00000 -0.13577 0.00000 0.34416
53 5PZ -0.01734 0.00000 -0.17722 0.00000 0.09224
54 6D 0 -0.12476 0.00000 0.11838 0.00000 -0.49790
55 6D+1 0.00000 0.52316 0.00000 0.43152 0.00000
56 6D-1 0.12148 0.00000 -0.32009 0.00000 0.43115
57 6D+2 0.13112 0.00000 -0.60512 0.00000 0.15902
58 6D-2 0.00000 -0.37869 0.00000 -0.38997 0.00000
31 32 33 34 35
(B1)--V (B2)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 3.79557 3.87340 3.88557 3.96109 4.01670
1 1 O 1S 0.00000 0.00000 -0.01244 0.00000 0.00000
2 2S 0.00000 0.00000 -0.22642 0.00000 0.00000
3 3S 0.00000 0.00000 -0.08397 0.00000 0.00000
4 4S 0.00000 0.00000 -0.19644 0.00000 0.00000
5 5PX 0.79358 0.00000 0.00000 0.00000 0.50134
6 5PY 0.00000 -0.09154 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.00942 0.00000 0.00000
8 6PX -0.69416 0.00000 0.00000 0.00000 -0.14383
9 6PY 0.00000 0.10620 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.11895 0.00000 0.00000
11 7PX 0.21700 0.00000 0.00000 0.00000 0.72649
12 7PY 0.00000 0.79663 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.32027 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.01469 0.00000 0.00000
15 8D+1 0.04158 0.00000 0.00000 0.00000 0.00516
16 8D-1 0.00000 0.02299 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00598 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.01719 0.00000
19 9D 0 0.00000 0.00000 0.32669 0.00000 0.00000
20 9D+1 -0.32656 0.00000 0.00000 0.00000 -0.40621
21 9D-1 0.00000 -0.40225 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.20936 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.12964 0.00000
24 10F 0 0.00000 0.00000 -0.17434 0.00000 0.00000
25 10F+1 -0.08043 0.00000 0.00000 0.00000 0.07458
26 10F-1 0.00000 -0.15958 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.04817 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.17876 0.00000
29 10F+3 0.05025 0.00000 0.00000 0.00000 -0.12885
30 10F-3 0.00000 -0.06452 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.05995 0.02586 0.00000 0.00000
32 2S 0.00000 -0.56344 0.07566 0.00000 0.00000
33 3S 0.00000 -0.02792 0.05934 0.00000 0.00000
34 4PX -0.57076 0.00000 0.00000 0.70872 0.57356
35 4PY 0.00000 0.55779 -0.34234 0.00000 0.00000
36 4PZ 0.00000 0.59124 -0.58963 0.00000 0.00000
37 5PX 0.26152 0.00000 0.00000 -0.48672 -0.72108
38 5PY 0.00000 -0.30088 0.19182 0.00000 0.00000
39 5PZ 0.00000 -0.60446 0.64227 0.00000 0.00000
40 6D 0 0.00000 0.17951 0.50456 0.00000 0.00000
41 6D+1 0.03616 0.00000 0.00000 0.20246 -0.41552
42 6D-1 0.00000 -0.05030 -0.19985 0.00000 0.00000
43 6D+2 0.00000 0.02424 0.10333 0.00000 0.00000
44 6D-2 0.25842 0.00000 0.00000 0.43170 0.44321
45 3 H 1S 0.00000 0.05995 0.02586 0.00000 0.00000
46 2S 0.00000 0.56344 0.07566 0.00000 0.00000
47 3S 0.00000 0.02792 0.05934 0.00000 0.00000
48 4PX -0.57076 0.00000 0.00000 -0.70872 0.57356
49 4PY 0.00000 0.55779 0.34234 0.00000 0.00000
50 4PZ 0.00000 -0.59124 -0.58963 0.00000 0.00000
51 5PX 0.26152 0.00000 0.00000 0.48672 -0.72108
52 5PY 0.00000 -0.30088 -0.19182 0.00000 0.00000
53 5PZ 0.00000 0.60446 0.64227 0.00000 0.00000
54 6D 0 0.00000 -0.17951 0.50456 0.00000 0.00000
55 6D+1 0.03616 0.00000 0.00000 -0.20246 -0.41552
56 6D-1 0.00000 -0.05030 0.19985 0.00000 0.00000
57 6D+2 0.00000 -0.02424 0.10333 0.00000 0.00000
58 6D-2 -0.25842 0.00000 0.00000 0.43170 -0.44321
36 37 38 39 40
(B2)--V (A1)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 4.07185 4.18760 4.30220 4.37239 4.58508
1 1 O 1S 0.00000 0.05230 0.00000 -0.10557 0.00000
2 2S 0.00000 0.60372 0.00000 -0.25492 0.00000
3 3S 0.00000 0.23511 0.00000 0.03783 0.00000
4 4S 0.00000 3.58801 0.00000 1.39541 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.62082 0.00000 0.00000 0.00000 -0.52319
7 5PZ 0.00000 0.74786 0.00000 0.53634 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 1.61110 0.00000 0.00000 0.00000 0.33748
10 6PZ 0.00000 -1.45322 0.00000 -0.44398 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.64379 0.00000 0.00000 0.00000 -0.20688
13 7PZ 0.00000 -0.67136 0.00000 -0.04611 0.00000
14 8D 0 0.00000 0.03448 0.00000 0.08120 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.16634 0.00000 0.00000 0.00000 -0.01118
17 8D+2 0.00000 -0.12433 0.00000 0.07646 0.00000
18 8D-2 0.00000 0.00000 -0.10406 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.18993 0.00000 0.00000 0.00000 -0.20322
22 9D+2 0.00000 -0.20599 0.00000 -0.99443 0.00000
23 9D-2 0.00000 0.00000 1.05181 0.00000 0.00000
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26 10F-1 0.03004 0.00000 0.00000 0.00000 0.02095
27 10F+2 0.00000 0.07916 0.00000 -0.13288 0.00000
28 10F-2 0.00000 0.00000 0.05709 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.04745 0.00000 0.00000 0.00000 0.11944
31 2 H 1S 0.23817 0.09832 0.00000 -0.16025 0.11317
32 2S -1.58345 -1.95568 0.00000 -0.70761 -0.52761
33 3S -0.33072 -0.27954 0.00000 -0.00902 -0.04131
34 4PX 0.00000 0.00000 -0.04367 0.00000 0.00000
35 4PY -0.35556 -0.56320 0.00000 0.13414 -0.29858
36 4PZ 0.46194 0.17866 0.00000 -0.48954 -0.21007
37 5PX 0.00000 0.00000 -0.49476 0.00000 0.00000
38 5PY 1.10537 1.27722 0.00000 -0.10047 0.79434
39 5PZ -1.08092 -0.92477 0.00000 -0.27198 0.29046
40 6D 0 -0.33877 -0.06334 0.00000 -0.62864 0.49957
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42 6D-1 0.38785 0.43787 0.00000 -0.15582 -0.42718
43 6D+2 0.30985 0.16193 0.00000 -0.25135 0.44849
44 6D-2 0.00000 0.00000 0.58940 0.00000 0.00000
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46 2S 1.58345 -1.95568 0.00000 -0.70761 0.52761
47 3S 0.33072 -0.27954 0.00000 -0.00902 0.04131
48 4PX 0.00000 0.00000 0.04367 0.00000 0.00000
49 4PY -0.35556 0.56320 0.00000 -0.13414 -0.29858
50 4PZ -0.46194 0.17866 0.00000 -0.48954 0.21007
51 5PX 0.00000 0.00000 0.49476 0.00000 0.00000
52 5PY 1.10537 -1.27722 0.00000 0.10047 0.79434
53 5PZ 1.08092 -0.92477 0.00000 -0.27198 -0.29046
54 6D 0 0.33877 -0.06334 0.00000 -0.62864 -0.49957
55 6D+1 0.00000 0.00000 0.71364 0.00000 0.00000
56 6D-1 0.38785 -0.43787 0.00000 0.15582 -0.42718
57 6D+2 -0.30985 0.16193 0.00000 -0.25135 -0.44849
58 6D-2 0.00000 0.00000 0.58940 0.00000 0.00000
41 42 43 44 45
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 4.67993 4.85575 5.14623 5.24857 5.52263
1 1 O 1S 0.00000 0.00000 -0.12993 -0.20127 0.00000
2 2S 0.00000 0.00000 1.08605 0.36151 0.00000
3 3S 0.00000 0.00000 0.71061 0.54947 0.00000
4 4S 0.00000 0.00000 3.12557 3.63660 0.00000
5 5PX -0.77129 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.22446 0.00000 0.00000 -0.74653
7 5PZ 0.00000 0.00000 -0.39060 0.67019 0.00000
8 6PX 1.45382 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -2.04995 0.00000 0.00000 2.53827
10 6PZ 0.00000 0.00000 -0.78346 -2.25809 0.00000
11 7PX -0.13388 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -1.39163 0.00000 0.00000 0.93677
13 7PZ 0.00000 0.00000 -0.83086 -0.98102 0.00000
14 8D 0 0.00000 0.00000 0.03360 -0.07116 0.00000
15 8D+1 0.08256 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.21812 0.00000 0.00000 0.18367
17 8D+2 0.00000 0.00000 0.16331 0.07788 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.34619 0.79403 0.00000
20 9D+1 -0.63802 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 1.19704 0.00000 0.00000 -1.18949
22 9D+2 0.00000 0.00000 -0.87632 -0.26839 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.08497 0.35813 0.00000
25 10F+1 -0.17956 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.18486 0.00000 0.00000 -0.18952
27 10F+2 0.00000 0.00000 0.42449 -0.12513 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.22533 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.20984 0.00000 0.00000 0.53918
31 2 H 1S 0.00000 0.00223 -0.03717 -0.16351 -0.28959
32 2S 0.00000 3.09003 -2.19745 -2.20231 -2.11571
33 3S 0.00000 0.23459 -0.09813 -0.10666 -0.01806
34 4PX -0.19454 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.39573 0.24067 0.62681 0.45370
36 4PZ 0.00000 0.36578 -0.48991 -0.16232 -0.35027
37 5PX -0.27056 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -1.60135 0.82469 0.88060 0.74567
39 5PZ 0.00000 0.92827 -0.78007 -0.34067 -0.76859
40 6D 0 0.00000 -0.06577 -0.33926 0.46645 -0.08408
41 6D+1 -0.33193 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.72876 0.77825 0.31577 0.44450
43 6D+2 0.00000 -0.86268 0.39937 0.33545 -0.06921
44 6D-2 0.57293 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 -0.00223 -0.03717 -0.16351 0.28959
46 2S 0.00000 -3.09003 -2.19745 -2.20231 2.11571
47 3S 0.00000 -0.23459 -0.09813 -0.10666 0.01806
48 4PX -0.19454 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 -0.39573 -0.24067 -0.62681 0.45370
50 4PZ 0.00000 -0.36578 -0.48991 -0.16232 0.35027
51 5PX -0.27056 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -1.60135 -0.82469 -0.88060 0.74567
53 5PZ 0.00000 -0.92827 -0.78007 -0.34067 0.76859
54 6D 0 0.00000 0.06577 -0.33926 0.46645 0.08408
55 6D+1 -0.33193 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.72876 -0.77825 -0.31577 0.44450
57 6D+2 0.00000 0.86268 0.39937 0.33545 0.06921
58 6D-2 -0.57293 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(B1)--V (A1)--V (B1)--V (A2)--V (B1)--V
Eigenvalues -- 6.04582 6.56271 6.90479 6.93346 7.00373
1 1 O 1S 0.00000 0.19620 0.00000 0.00000 0.00000
2 2S 0.00000 0.62027 0.00000 0.00000 0.00000
3 3S 0.00000 -0.19341 0.00000 0.00000 0.00000
4 4S 0.00000 0.36945 0.00000 0.00000 0.00000
5 5PX -0.04942 0.00000 0.26136 0.00000 0.26001
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.42590 0.00000 0.00000 0.00000
8 6PX 0.12112 0.00000 -0.73077 0.00000 -0.76126
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.83034 0.00000 0.00000 0.00000
11 7PX -0.01971 0.00000 0.01408 0.00000 -0.32880
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.07894 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.26597 0.00000 0.00000 0.00000
15 8D+1 -0.15016 0.00000 0.81938 0.00000 -0.85011
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.17722 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 1.14922 0.00000
19 9D 0 0.00000 -0.73535 0.00000 0.00000 0.00000
20 9D+1 -0.10997 0.00000 0.00399 0.00000 1.09736
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.28526 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.48603 0.00000
24 10F 0 0.00000 0.61612 0.00000 0.00000 0.00000
25 10F+1 0.94380 0.00000 -0.17603 0.00000 -0.42662
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.66191 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.24571 0.00000
29 10F+3 0.41860 0.00000 0.77679 0.00000 0.77078
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.42136 0.00000 0.00000 0.00000
32 2S 0.00000 -0.52999 0.00000 0.00000 0.00000
33 3S 0.00000 -0.00956 0.00000 0.00000 0.00000
34 4PX -0.05853 0.00000 0.33767 -0.11982 0.31908
35 4PY 0.00000 -0.55066 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.10337 0.00000 0.00000 0.00000
37 5PX 0.00141 0.00000 0.08392 0.10549 0.41074
38 5PY 0.00000 0.25889 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.48173 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.39694 0.00000 0.00000 0.00000
41 6D+1 0.21091 0.00000 0.36351 -0.08520 0.24784
42 6D-1 0.00000 0.34794 0.00000 0.00000 0.00000
43 6D+2 0.00000 -0.26316 0.00000 0.00000 0.00000
44 6D-2 0.25848 0.00000 -0.34893 0.18651 -0.44791
45 3 H 1S 0.00000 0.42136 0.00000 0.00000 0.00000
46 2S 0.00000 -0.52999 0.00000 0.00000 0.00000
47 3S 0.00000 -0.00956 0.00000 0.00000 0.00000
48 4PX -0.05853 0.00000 0.33767 0.11982 0.31908
49 4PY 0.00000 0.55066 0.00000 0.00000 0.00000
50 4PZ 0.00000 -0.10337 0.00000 0.00000 0.00000
51 5PX 0.00141 0.00000 0.08392 -0.10549 0.41074
52 5PY 0.00000 -0.25889 0.00000 0.00000 0.00000
53 5PZ 0.00000 -0.48173 0.00000 0.00000 0.00000
54 6D 0 0.00000 -0.39694 0.00000 0.00000 0.00000
55 6D+1 0.21091 0.00000 0.36351 0.08520 0.24784
56 6D-1 0.00000 -0.34794 0.00000 0.00000 0.00000
57 6D+2 0.00000 -0.26316 0.00000 0.00000 0.00000
58 6D-2 -0.25848 0.00000 0.34893 0.18651 0.44791
51 52 53 54 55
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 7.00968 7.03102 7.17329 7.22903 7.44766
1 1 O 1S 0.27009 0.00000 0.22697 0.00000 -0.05602
2 2S 0.68910 0.00000 0.46292 0.00000 -0.54510
3 3S -0.40892 0.00000 -0.46255 0.00000 -0.16957
4 4S -0.23071 0.00000 1.17353 0.00000 1.21589
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.61920 0.00000 0.00000 0.00000
7 5PZ -0.03250 0.00000 0.22366 0.00000 0.18939
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 1.70982 0.00000 0.00000 0.00000
10 6PZ -0.01779 0.00000 -0.61887 0.00000 0.01357
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.59983 0.00000 0.00000 0.00000
13 7PZ 0.13313 0.00000 -0.73600 0.00000 -0.33574
14 8D 0 0.79271 0.00000 -0.87430 0.00000 0.06090
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.24647 0.00000 0.00000 0.00000
17 8D+2 0.51329 0.00000 0.45976 0.00000 0.97257
18 8D-2 0.00000 0.00000 0.00000 0.31919 0.00000
19 9D 0 -0.29638 0.00000 1.21076 0.00000 -0.40212
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.80373 0.00000 0.00000 0.00000
22 9D+2 0.05377 0.00000 0.04282 0.00000 -1.13380
23 9D-2 0.00000 0.00000 0.00000 -1.13322 0.00000
24 10F 0 -0.40320 0.00000 -0.67033 0.00000 0.51331
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.55086 0.00000 0.00000 0.00000
27 10F+2 -0.54851 0.00000 -0.20122 0.00000 0.61014
28 10F-2 0.00000 0.00000 0.00000 1.26759 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.95526 0.00000 0.00000 0.00000
31 2 H 1S 0.35317 -0.55019 0.15740 0.00000 -0.47480
32 2S -0.18773 -0.76985 -0.90951 0.00000 -0.26076
33 3S 0.03086 -0.00160 0.01070 0.00000 -0.08775
34 4PX 0.00000 0.00000 0.00000 0.49162 0.00000
35 4PY -0.16005 0.20142 0.09869 0.00000 -0.05086
36 4PZ 0.32994 -0.53121 0.34554 0.00000 -0.26826
37 5PX 0.00000 0.00000 0.00000 0.34390 0.00000
38 5PY 0.16332 -0.00380 0.49768 0.00000 -0.14046
39 5PZ -0.28387 -0.34609 0.02182 0.00000 -0.07248
40 6D 0 0.16064 -0.50296 0.25902 0.00000 -0.19520
41 6D+1 0.00000 0.00000 0.00000 0.44051 0.00000
42 6D-1 -0.00412 0.09216 -0.16277 0.00000 -0.21103
43 6D+2 0.14825 -0.22148 0.24693 0.00000 -0.26403
44 6D-2 0.00000 0.00000 0.00000 -0.51299 0.00000
45 3 H 1S 0.35317 0.55019 0.15740 0.00000 -0.47480
46 2S -0.18773 0.76985 -0.90951 0.00000 -0.26076
47 3S 0.03086 0.00160 0.01070 0.00000 -0.08775
48 4PX 0.00000 0.00000 0.00000 -0.49162 0.00000
49 4PY 0.16005 0.20142 -0.09869 0.00000 0.05086
50 4PZ 0.32994 0.53121 0.34554 0.00000 -0.26826
51 5PX 0.00000 0.00000 0.00000 -0.34390 0.00000
52 5PY -0.16332 -0.00380 -0.49768 0.00000 0.14046
53 5PZ -0.28387 0.34609 0.02182 0.00000 -0.07248
54 6D 0 0.16064 0.50296 0.25902 0.00000 -0.19520
55 6D+1 0.00000 0.00000 0.00000 -0.44051 0.00000
56 6D-1 0.00412 0.09216 0.16277 0.00000 0.21103
57 6D+2 0.14825 0.22148 0.24693 0.00000 -0.26403
58 6D-2 0.00000 0.00000 0.00000 -0.51299 0.00000
56 57 58
(B2)--V (B2)--V (A1)--V
Eigenvalues -- 7.78558 8.27394 12.79311
1 1 O 1S 0.00000 0.00000 1.52089
2 2S 0.00000 0.00000 5.58610
3 3S 0.00000 0.00000 -2.64436
4 4S 0.00000 0.00000 3.54762
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.48839 -0.38604 0.00000
7 5PZ 0.00000 0.00000 0.35706
8 6PX 0.00000 0.00000 0.00000
9 6PY -1.09306 2.68005 0.00000
10 6PZ 0.00000 0.00000 -2.66886
11 7PX 0.00000 0.00000 0.00000
12 7PY -0.71432 0.57094 0.00000
13 7PZ 0.00000 0.00000 -1.12392
14 8D 0 0.00000 0.00000 0.06779
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 -0.64375 -1.08886 0.00000
17 8D+2 0.00000 0.00000 -0.25610
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.08512
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 1.70496 -0.84267 0.00000
22 9D+2 0.00000 0.00000 -1.17385
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.40087
25 10F+1 0.00000 0.00000 0.00000
26 10F-1 -1.15187 0.56625 0.00000
27 10F+2 0.00000 0.00000 0.68475
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000
30 10F-3 0.17439 -0.30826 0.00000
31 2 H 1S 0.88336 -0.49617 -0.52131
32 2S 0.78050 -2.09633 -3.54706
33 3S 0.05753 0.08267 0.09684
34 4PX 0.00000 0.00000 0.00000
35 4PY -0.62491 0.85744 0.80118
36 4PZ 0.10450 -0.59896 -0.75667
37 5PX 0.00000 0.00000 0.00000
38 5PY -0.15717 0.89061 1.37102
39 5PZ 0.06690 -0.60167 -1.16936
40 6D 0 -0.34151 0.02972 -0.15826
41 6D+1 0.00000 0.00000 0.00000
42 6D-1 0.12515 0.55241 0.79811
43 6D+2 -0.03625 0.47234 0.40395
44 6D-2 0.00000 0.00000 0.00000
45 3 H 1S -0.88336 0.49617 -0.52131
46 2S -0.78050 2.09633 -3.54706
47 3S -0.05753 -0.08267 0.09684
48 4PX 0.00000 0.00000 0.00000
49 4PY -0.62491 0.85744 -0.80118
50 4PZ -0.10450 0.59896 -0.75667
51 5PX 0.00000 0.00000 0.00000
52 5PY -0.15717 0.89061 -1.37102
53 5PZ -0.06690 0.60167 -1.16936
54 6D 0 0.34151 -0.02972 -0.15826
55 6D+1 0.00000 0.00000 0.00000
56 6D-1 0.12515 0.55241 -0.79811
57 6D+2 0.03625 -0.47234 0.40395
58 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 0.99911
2 2S -0.11738 0.26686
3 3S 0.01230 0.07334 0.02229
4 4S -0.07456 0.18664 0.05268 0.15838
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12759
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01371 0.03255 0.01088 0.07426 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15875
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01109 0.03509 0.01219 0.08807 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13422
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01570 0.04174 0.01322 0.07324 0.00000
14 8D 0 0.00018 -0.00045 -0.00016 -0.00125 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00186
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00050 -0.00126 -0.00032 -0.00016 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00043 -0.00168 -0.00059 -0.00422 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00646
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00162 -0.00267 -0.00066 -0.00054 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00023 0.00054 0.00015 0.00045 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00058
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00047 0.00085 0.00020 -0.00006 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 -0.00142
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
32 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
33 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
35 4PY 0.00121 -0.00340 -0.00087 -0.00031 0.00000
36 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
38 5PY 0.00010 -0.00104 -0.00016 0.00322 0.00000
39 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
40 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
42 6D-1 0.00045 -0.00081 -0.00021 -0.00034 0.00000
43 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00147
45 3 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
46 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
47 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
49 4PY -0.00121 0.00340 0.00087 0.00031 0.00000
50 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
52 5PY -0.00010 0.00104 0.00016 -0.00322 0.00000
53 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
54 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
56 6D-1 -0.00045 0.00081 0.00021 0.00034 0.00000
57 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00147
6 7 8 9 10
6 5PY 0.07975
7 5PZ 0.00000 0.09940
8 6PX 0.00000 0.00000 0.19751
9 6PY 0.09621 0.00000 0.00000 0.11607
10 6PZ 0.00000 0.12196 0.00000 0.00000 0.14974
11 7PX 0.00000 0.00000 0.16699 0.00000 0.00000
12 7PY 0.04547 0.00000 0.00000 0.05486 0.00000
13 7PZ 0.00000 0.08669 0.00000 0.00000 0.10611
14 8D 0 0.00000 -0.00179 0.00000 0.00000 -0.00220
15 8D+1 0.00000 0.00000 -0.00232 0.00000 0.00000
16 8D-1 -0.00370 0.00000 0.00000 -0.00446 0.00000
17 8D+2 0.00000 0.00118 0.00000 0.00000 0.00148
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00584 0.00000 0.00000 -0.00717
20 9D+1 0.00000 0.00000 -0.00804 0.00000 0.00000
21 9D-1 -0.00643 0.00000 0.00000 -0.00776 0.00000
22 9D+2 0.00000 0.00213 0.00000 0.00000 0.00268
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00020 0.00000 0.00000 0.00024
25 10F+1 0.00000 0.00000 0.00072 0.00000 0.00000
26 10F-1 0.00008 0.00000 0.00000 0.00010 0.00000
27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.00137
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00177 0.00000 0.00000
30 10F-3 -0.00094 0.00000 0.00000 -0.00113 0.00000
31 2 H 1S 0.03988 -0.03093 0.00000 0.04811 -0.03867
32 2S 0.06193 -0.04708 0.00000 0.07471 -0.05826
33 3S 0.01767 -0.00861 0.00000 0.02131 -0.01059
34 4PX 0.00000 0.00000 0.00442 0.00000 0.00000
35 4PY -0.00259 0.00342 0.00000 -0.00313 0.00428
36 4PZ 0.00360 -0.00016 0.00000 0.00434 -0.00026
37 5PX 0.00000 0.00000 0.01386 0.00000 0.00000
38 5PY -0.00541 0.00720 0.00000 -0.00652 0.00889
39 5PZ 0.00676 0.00352 0.00000 0.00815 0.00425
40 6D 0 0.00059 0.00068 0.00000 0.00071 0.00083
41 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000
42 6D-1 -0.00160 0.00033 0.00000 -0.00193 0.00042
43 6D+2 -0.00086 0.00108 0.00000 -0.00104 0.00133
44 6D-2 0.00000 0.00000 -0.00183 0.00000 0.00000
45 3 H 1S -0.03988 -0.03093 0.00000 -0.04811 -0.03867
46 2S -0.06193 -0.04708 0.00000 -0.07471 -0.05826
47 3S -0.01767 -0.00861 0.00000 -0.02131 -0.01059
48 4PX 0.00000 0.00000 0.00442 0.00000 0.00000
49 4PY -0.00259 -0.00342 0.00000 -0.00313 -0.00428
50 4PZ -0.00360 -0.00016 0.00000 -0.00434 -0.00026
51 5PX 0.00000 0.00000 0.01386 0.00000 0.00000
52 5PY -0.00541 -0.00720 0.00000 -0.00652 -0.00889
53 5PZ -0.00676 0.00352 0.00000 -0.00815 0.00425
54 6D 0 -0.00059 0.00068 0.00000 -0.00071 0.00083
55 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000
56 6D-1 -0.00160 -0.00033 0.00000 -0.00193 -0.00042
57 6D+2 0.00086 0.00108 0.00000 0.00104 0.00133
58 6D-2 0.00000 0.00000 0.00183 0.00000 0.00000
11 12 13 14 15
11 7PX 0.14119
12 7PY 0.00000 0.02593
13 7PZ 0.00000 0.00000 0.07630
14 8D 0 0.00000 0.00000 -0.00156 0.00003
15 8D+1 -0.00196 0.00000 0.00000 0.00000 0.00003
16 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00508 0.00011 0.00000
20 9D+1 -0.00680 0.00000 0.00000 0.00000 0.00009
21 9D-1 0.00000 -0.00367 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00168 -0.00004 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00020 0.00000 0.00000
25 10F+1 0.00061 0.00000 0.00000 0.00000 -0.00001
26 10F-1 0.00000 0.00005 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00090 0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00150 0.00000 0.00000 0.00000 0.00002
30 10F-3 0.00000 -0.00053 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.02274 -0.02497 0.00058 0.00000
32 2S 0.00000 0.03531 -0.03967 0.00086 0.00000
33 3S 0.00000 0.01007 -0.00745 0.00016 0.00000
34 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005
35 4PY 0.00000 -0.00148 0.00275 -0.00006 0.00000
36 4PZ 0.00000 0.00205 0.00006 0.00000 0.00000
37 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016
38 5PY 0.00000 -0.00308 0.00610 -0.00013 0.00000
39 5PZ 0.00000 0.00385 0.00324 -0.00006 0.00000
40 6D 0 0.00000 0.00033 0.00060 -0.00001 0.00000
41 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002
42 6D-1 0.00000 -0.00091 0.00024 -0.00001 0.00000
43 6D+2 0.00000 -0.00049 0.00092 -0.00002 0.00000
44 6D-2 -0.00155 0.00000 0.00000 0.00000 0.00002
45 3 H 1S 0.00000 -0.02274 -0.02497 0.00058 0.00000
46 2S 0.00000 -0.03531 -0.03967 0.00086 0.00000
47 3S 0.00000 -0.01007 -0.00745 0.00016 0.00000
48 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005
49 4PY 0.00000 -0.00148 -0.00275 0.00006 0.00000
50 4PZ 0.00000 -0.00205 0.00006 0.00000 0.00000
51 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016
52 5PY 0.00000 -0.00308 -0.00610 0.00013 0.00000
53 5PZ 0.00000 -0.00385 0.00324 -0.00006 0.00000
54 6D 0 0.00000 -0.00033 0.00060 -0.00001 0.00000
55 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002
56 6D-1 0.00000 -0.00091 -0.00024 0.00001 0.00000
57 6D+2 0.00000 0.00049 0.00092 -0.00002 0.00000
58 6D-2 0.00155 0.00000 0.00000 0.00000 -0.00002
16 17 18 19 20
16 8D-1 0.00017
17 8D+2 0.00000 0.00002
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00007 0.00000 0.00034
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00033
21 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00005 0.00000 -0.00013 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00002 0.00000 0.00007 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 0.00007
30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00185 -0.00061 0.00000 0.00185 0.00000
32 2S -0.00287 -0.00073 0.00000 0.00279 0.00000
33 3S -0.00082 -0.00011 0.00000 0.00051 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018
35 4PY 0.00012 0.00007 0.00000 -0.00020 0.00000
36 4PZ -0.00017 -0.00003 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
38 5PY 0.00025 0.00011 0.00000 -0.00043 0.00000
39 5PZ -0.00031 0.00002 0.00000 -0.00020 0.00000
40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
42 6D-1 0.00007 0.00001 0.00000 -0.00002 0.00000
43 6D+2 0.00004 0.00002 0.00000 -0.00006 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00007
45 3 H 1S 0.00185 -0.00061 0.00000 0.00185 0.00000
46 2S 0.00287 -0.00073 0.00000 0.00279 0.00000
47 3S 0.00082 -0.00011 0.00000 0.00051 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018
49 4PY 0.00012 -0.00007 0.00000 0.00020 0.00000
50 4PZ 0.00017 -0.00003 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
52 5PY 0.00025 -0.00011 0.00000 0.00043 0.00000
53 5PZ 0.00031 0.00002 0.00000 -0.00020 0.00000
54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
56 6D-1 0.00007 -0.00001 0.00000 0.00002 0.00000
57 6D+2 -0.00004 0.00002 0.00000 -0.00006 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00007
21 22 23 24 25
21 9D-1 0.00052
22 9D+2 0.00000 0.00009
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00004 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 -0.00001
30 10F-3 0.00008 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00322 -0.00117 0.00000 0.00001 0.00000
32 2S -0.00499 -0.00136 0.00000 -0.00005 0.00000
33 3S -0.00142 -0.00020 0.00000 -0.00001 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
35 4PY 0.00021 0.00013 0.00000 0.00000 0.00000
36 4PZ -0.00029 -0.00005 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
38 5PY 0.00044 0.00020 0.00000 0.00001 0.00000
39 5PZ -0.00054 0.00003 0.00000 0.00001 0.00000
40 6D 0 -0.00005 0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00013 0.00002 0.00000 0.00000 0.00000
43 6D+2 0.00007 0.00003 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
45 3 H 1S 0.00322 -0.00117 0.00000 0.00001 0.00000
46 2S 0.00499 -0.00136 0.00000 -0.00005 0.00000
47 3S 0.00142 -0.00020 0.00000 -0.00001 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
49 4PY 0.00021 -0.00013 0.00000 0.00000 0.00000
50 4PZ 0.00029 -0.00005 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
52 5PY 0.00044 -0.00020 0.00000 -0.00001 0.00000
53 5PZ 0.00054 0.00003 0.00000 0.00001 0.00000
54 6D 0 0.00005 0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00013 -0.00002 0.00000 0.00000 0.00000
57 6D+2 -0.00007 0.00003 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00002
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00002
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
31 2 H 1S 0.00004 0.00052 0.00000 0.00000 -0.00047
32 2S 0.00007 0.00065 0.00000 0.00000 -0.00073
33 3S 0.00002 0.00010 0.00000 0.00000 -0.00021
34 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
35 4PY 0.00000 -0.00006 0.00000 0.00000 0.00003
36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00004
37 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
38 5PY -0.00001 -0.00010 0.00000 0.00000 0.00006
39 5PZ 0.00001 -0.00002 0.00000 0.00000 -0.00008
40 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001
41 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00002
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
45 3 H 1S -0.00004 0.00052 0.00000 0.00000 0.00047
46 2S -0.00007 0.00065 0.00000 0.00000 0.00073
47 3S -0.00002 0.00010 0.00000 0.00000 0.00021
48 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
49 4PY 0.00000 0.00006 0.00000 0.00000 0.00003
50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00004
51 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
52 5PY -0.00001 0.00010 0.00000 0.00000 0.00006
53 5PZ -0.00001 -0.00002 0.00000 0.00000 0.00008
54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00002
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
58 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
31 32 33 34 35
31 2 H 1S 0.03529
32 2S 0.04959 0.07314
33 3S 0.01170 0.01793 0.00467
34 4PX 0.00000 0.00000 0.00000 0.00010
35 4PY -0.00304 -0.00410 -0.00089 0.00000 0.00028
36 4PZ 0.00241 0.00326 0.00083 0.00000 -0.00019
37 5PX 0.00000 0.00000 0.00000 0.00031 0.00000
38 5PY -0.00545 -0.00796 -0.00184 0.00000 0.00048
39 5PZ 0.00279 0.00393 0.00121 0.00000 -0.00016
40 6D 0 0.00010 0.00015 0.00007 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
42 6D-1 -0.00104 -0.00149 -0.00039 0.00000 0.00008
43 6D+2 -0.00083 -0.00122 -0.00029 0.00000 0.00007
44 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
45 3 H 1S -0.00459 -0.01235 -0.00597 0.00000 -0.00044
46 2S -0.01235 -0.02303 -0.00951 0.00000 -0.00007
47 3S -0.00597 -0.00951 -0.00316 0.00000 0.00026
48 4PX 0.00000 0.00000 0.00000 0.00010 0.00000
49 4PY 0.00044 0.00007 -0.00026 0.00000 -0.00011
50 4PZ -0.00119 -0.00233 -0.00077 0.00000 0.00005
51 5PX 0.00000 0.00000 0.00000 0.00031 0.00000
52 5PY 0.00004 -0.00044 -0.00056 0.00000 -0.00013
53 5PZ -0.00396 -0.00656 -0.00178 0.00000 0.00028
54 6D 0 -0.00048 -0.00076 -0.00019 0.00000 0.00004
55 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
56 6D-1 -0.00056 -0.00099 -0.00032 0.00000 0.00002
57 6D+2 0.00003 0.00011 0.00009 0.00000 0.00002
58 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
36 37 38 39 40
36 4PZ 0.00022
37 5PX 0.00000 0.00097
38 5PY -0.00031 0.00000 0.00093
39 5PZ 0.00035 0.00000 -0.00025 0.00074
40 6D 0 0.00003 0.00000 0.00001 0.00008 0.00001
41 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000
42 6D-1 -0.00009 0.00000 0.00014 -0.00014 -0.00001
43 6D+2 -0.00005 0.00000 0.00014 -0.00004 0.00000
44 6D-2 0.00000 -0.00013 0.00000 0.00000 0.00000
45 3 H 1S -0.00119 0.00000 -0.00004 -0.00396 -0.00048
46 2S -0.00233 0.00000 0.00044 -0.00656 -0.00076
47 3S -0.00077 0.00000 0.00056 -0.00178 -0.00019
48 4PX 0.00000 0.00031 0.00000 0.00000 0.00000
49 4PY -0.00005 0.00000 -0.00013 -0.00028 -0.00004
50 4PZ -0.00011 0.00000 0.00018 -0.00026 -0.00003
51 5PX 0.00000 0.00097 0.00000 0.00000 0.00000
52 5PY -0.00018 0.00000 -0.00020 -0.00067 -0.00009
53 5PZ -0.00026 0.00000 0.00067 -0.00040 -0.00002
54 6D 0 -0.00003 0.00000 0.00009 -0.00002 0.00000
55 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000
56 6D-1 -0.00006 0.00000 0.00007 -0.00013 -0.00001
57 6D+2 0.00003 0.00000 0.00003 0.00011 0.00001
58 6D-2 0.00000 0.00013 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00001
42 6D-1 0.00000 0.00004
43 6D+2 0.00000 0.00002 0.00002
44 6D-2 -0.00001 0.00000 0.00000 0.00002
45 3 H 1S 0.00000 0.00056 0.00003 0.00000 0.03529
46 2S 0.00000 0.00099 0.00011 0.00000 0.04959
47 3S 0.00000 0.00032 0.00009 0.00000 0.01170
48 4PX 0.00003 0.00000 0.00000 -0.00004 0.00000
49 4PY 0.00000 0.00002 -0.00002 0.00000 0.00304
50 4PZ 0.00000 0.00006 0.00003 0.00000 0.00241
51 5PX 0.00009 0.00000 0.00000 -0.00013 0.00000
52 5PY 0.00000 0.00007 -0.00003 0.00000 0.00545
53 5PZ 0.00000 0.00013 0.00011 0.00000 0.00279
54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00010
55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00104
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00083
58 6D-2 0.00001 0.00000 0.00000 -0.00002 0.00000
46 47 48 49 50
46 2S 0.07314
47 3S 0.01793 0.00467
48 4PX 0.00000 0.00000 0.00010
49 4PY 0.00410 0.00089 0.00000 0.00028
50 4PZ 0.00326 0.00083 0.00000 0.00019 0.00022
51 5PX 0.00000 0.00000 0.00031 0.00000 0.00000
52 5PY 0.00796 0.00184 0.00000 0.00048 0.00031
53 5PZ 0.00393 0.00121 0.00000 0.00016 0.00035
54 6D 0 0.00015 0.00007 0.00000 0.00000 0.00003
55 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
56 6D-1 0.00149 0.00039 0.00000 0.00008 0.00009
57 6D+2 -0.00122 -0.00029 0.00000 -0.00007 -0.00005
58 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00097
52 5PY 0.00000 0.00093
53 5PZ 0.00000 0.00025 0.00074
54 6D 0 0.00000 -0.00001 0.00008 0.00001
55 6D+1 0.00009 0.00000 0.00000 0.00000 0.00001
56 6D-1 0.00000 0.00014 0.00014 0.00001 0.00000
57 6D+2 0.00000 -0.00014 -0.00004 0.00000 0.00000
58 6D-2 0.00013 0.00000 0.00000 0.00000 0.00001
56 57 58
56 6D-1 0.00004
57 6D+2 -0.00002 0.00002
58 6D-2 0.00000 0.00000 0.00002
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 0.99911
2 2S -0.11738 0.26686
3 3S 0.01230 0.07334 0.02229
4 4S -0.07456 0.18664 0.05268 0.15838
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12759
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01371 0.03255 0.01088 0.07426 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15875
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01109 0.03509 0.01219 0.08807 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13422
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01570 0.04174 0.01322 0.07324 0.00000
14 8D 0 0.00018 -0.00045 -0.00016 -0.00125 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00186
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00050 -0.00126 -0.00032 -0.00016 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00043 -0.00168 -0.00059 -0.00422 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00646
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00162 -0.00267 -0.00066 -0.00054 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00023 0.00054 0.00015 0.00045 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00058
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00047 0.00085 0.00020 -0.00006 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 -0.00142
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
32 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
33 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
35 4PY 0.00121 -0.00340 -0.00087 -0.00031 0.00000
36 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
38 5PY 0.00010 -0.00104 -0.00016 0.00322 0.00000
39 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
40 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
42 6D-1 0.00045 -0.00081 -0.00021 -0.00034 0.00000
43 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00147
45 3 H 1S -0.01159 0.02816 0.00709 0.00116 0.00000
46 2S -0.00433 0.01115 0.00213 -0.01833 0.00000
47 3S 0.00026 -0.00156 -0.00062 -0.00564 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00355
49 4PY -0.00121 0.00340 0.00087 0.00031 0.00000
50 4PZ -0.00140 0.00371 0.00102 0.00227 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01114
52 5PY -0.00010 0.00104 0.00016 -0.00322 0.00000
53 5PZ -0.00151 0.00454 0.00133 0.00478 0.00000
54 6D 0 -0.00019 0.00036 0.00011 0.00059 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00103
56 6D-1 -0.00045 0.00081 0.00021 0.00034 0.00000
57 6D+2 0.00006 -0.00009 0.00000 0.00053 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00147
6 7 8 9 10
6 5PY 0.07975
7 5PZ 0.00000 0.09940
8 6PX 0.00000 0.00000 0.19751
9 6PY 0.09621 0.00000 0.00000 0.11607
10 6PZ 0.00000 0.12196 0.00000 0.00000 0.14974
11 7PX 0.00000 0.00000 0.16699 0.00000 0.00000
12 7PY 0.04547 0.00000 0.00000 0.05486 0.00000
13 7PZ 0.00000 0.08669 0.00000 0.00000 0.10611
14 8D 0 0.00000 -0.00179 0.00000 0.00000 -0.00220
15 8D+1 0.00000 0.00000 -0.00232 0.00000 0.00000
16 8D-1 -0.00370 0.00000 0.00000 -0.00446 0.00000
17 8D+2 0.00000 0.00118 0.00000 0.00000 0.00148
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00584 0.00000 0.00000 -0.00717
20 9D+1 0.00000 0.00000 -0.00804 0.00000 0.00000
21 9D-1 -0.00643 0.00000 0.00000 -0.00776 0.00000
22 9D+2 0.00000 0.00213 0.00000 0.00000 0.00268
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00020 0.00000 0.00000 0.00024
25 10F+1 0.00000 0.00000 0.00072 0.00000 0.00000
26 10F-1 0.00008 0.00000 0.00000 0.00010 0.00000
27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.00137
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00177 0.00000 0.00000
30 10F-3 -0.00094 0.00000 0.00000 -0.00113 0.00000
31 2 H 1S 0.03988 -0.03093 0.00000 0.04811 -0.03867
32 2S 0.06193 -0.04708 0.00000 0.07471 -0.05826
33 3S 0.01767 -0.00861 0.00000 0.02131 -0.01059
34 4PX 0.00000 0.00000 0.00442 0.00000 0.00000
35 4PY -0.00259 0.00342 0.00000 -0.00313 0.00428
36 4PZ 0.00360 -0.00016 0.00000 0.00434 -0.00026
37 5PX 0.00000 0.00000 0.01386 0.00000 0.00000
38 5PY -0.00541 0.00720 0.00000 -0.00652 0.00889
39 5PZ 0.00676 0.00352 0.00000 0.00815 0.00425
40 6D 0 0.00059 0.00068 0.00000 0.00071 0.00083
41 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000
42 6D-1 -0.00160 0.00033 0.00000 -0.00193 0.00042
43 6D+2 -0.00086 0.00108 0.00000 -0.00104 0.00133
44 6D-2 0.00000 0.00000 -0.00183 0.00000 0.00000
45 3 H 1S -0.03988 -0.03093 0.00000 -0.04811 -0.03867
46 2S -0.06193 -0.04708 0.00000 -0.07471 -0.05826
47 3S -0.01767 -0.00861 0.00000 -0.02131 -0.01059
48 4PX 0.00000 0.00000 0.00442 0.00000 0.00000
49 4PY -0.00259 -0.00342 0.00000 -0.00313 -0.00428
50 4PZ -0.00360 -0.00016 0.00000 -0.00434 -0.00026
51 5PX 0.00000 0.00000 0.01386 0.00000 0.00000
52 5PY -0.00541 -0.00720 0.00000 -0.00652 -0.00889
53 5PZ -0.00676 0.00352 0.00000 -0.00815 0.00425
54 6D 0 -0.00059 0.00068 0.00000 -0.00071 0.00083
55 6D+1 0.00000 0.00000 0.00128 0.00000 0.00000
56 6D-1 -0.00160 -0.00033 0.00000 -0.00193 -0.00042
57 6D+2 0.00086 0.00108 0.00000 0.00104 0.00133
58 6D-2 0.00000 0.00000 0.00183 0.00000 0.00000
11 12 13 14 15
11 7PX 0.14119
12 7PY 0.00000 0.02593
13 7PZ 0.00000 0.00000 0.07630
14 8D 0 0.00000 0.00000 -0.00156 0.00003
15 8D+1 -0.00196 0.00000 0.00000 0.00000 0.00003
16 8D-1 0.00000 -0.00211 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00094 -0.00002 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00508 0.00011 0.00000
20 9D+1 -0.00680 0.00000 0.00000 0.00000 0.00009
21 9D-1 0.00000 -0.00367 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00168 -0.00004 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00020 0.00000 0.00000
25 10F+1 0.00061 0.00000 0.00000 0.00000 -0.00001
26 10F-1 0.00000 0.00005 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00090 0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00150 0.00000 0.00000 0.00000 0.00002
30 10F-3 0.00000 -0.00053 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.02274 -0.02497 0.00058 0.00000
32 2S 0.00000 0.03531 -0.03967 0.00086 0.00000
33 3S 0.00000 0.01007 -0.00745 0.00016 0.00000
34 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005
35 4PY 0.00000 -0.00148 0.00275 -0.00006 0.00000
36 4PZ 0.00000 0.00205 0.00006 0.00000 0.00000
37 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016
38 5PY 0.00000 -0.00308 0.00610 -0.00013 0.00000
39 5PZ 0.00000 0.00385 0.00324 -0.00006 0.00000
40 6D 0 0.00000 0.00033 0.00060 -0.00001 0.00000
41 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002
42 6D-1 0.00000 -0.00091 0.00024 -0.00001 0.00000
43 6D+2 0.00000 -0.00049 0.00092 -0.00002 0.00000
44 6D-2 -0.00155 0.00000 0.00000 0.00000 0.00002
45 3 H 1S 0.00000 -0.02274 -0.02497 0.00058 0.00000
46 2S 0.00000 -0.03531 -0.03967 0.00086 0.00000
47 3S 0.00000 -0.01007 -0.00745 0.00016 0.00000
48 4PX 0.00374 0.00000 0.00000 0.00000 -0.00005
49 4PY 0.00000 -0.00148 -0.00275 0.00006 0.00000
50 4PZ 0.00000 -0.00205 0.00006 0.00000 0.00000
51 5PX 0.01172 0.00000 0.00000 0.00000 -0.00016
52 5PY 0.00000 -0.00308 -0.00610 0.00013 0.00000
53 5PZ 0.00000 -0.00385 0.00324 -0.00006 0.00000
54 6D 0 0.00000 -0.00033 0.00060 -0.00001 0.00000
55 6D+1 0.00108 0.00000 0.00000 0.00000 -0.00002
56 6D-1 0.00000 -0.00091 -0.00024 0.00001 0.00000
57 6D+2 0.00000 0.00049 0.00092 -0.00002 0.00000
58 6D-2 0.00155 0.00000 0.00000 0.00000 -0.00002
16 17 18 19 20
16 8D-1 0.00017
17 8D+2 0.00000 0.00002
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00007 0.00000 0.00034
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00033
21 9D-1 0.00030 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00005 0.00000 -0.00013 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00003
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00002 0.00000 0.00007 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 0.00007
30 10F-3 0.00004 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00185 -0.00061 0.00000 0.00185 0.00000
32 2S -0.00287 -0.00073 0.00000 0.00279 0.00000
33 3S -0.00082 -0.00011 0.00000 0.00051 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018
35 4PY 0.00012 0.00007 0.00000 -0.00020 0.00000
36 4PZ -0.00017 -0.00003 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
38 5PY 0.00025 0.00011 0.00000 -0.00043 0.00000
39 5PZ -0.00031 0.00002 0.00000 -0.00020 0.00000
40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
42 6D-1 0.00007 0.00001 0.00000 -0.00002 0.00000
43 6D+2 0.00004 0.00002 0.00000 -0.00006 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00007
45 3 H 1S 0.00185 -0.00061 0.00000 0.00185 0.00000
46 2S 0.00287 -0.00073 0.00000 0.00279 0.00000
47 3S 0.00082 -0.00011 0.00000 0.00051 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00018
49 4PY 0.00012 -0.00007 0.00000 0.00020 0.00000
50 4PZ 0.00017 -0.00003 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
52 5PY 0.00025 -0.00011 0.00000 0.00043 0.00000
53 5PZ 0.00031 0.00002 0.00000 -0.00020 0.00000
54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
56 6D-1 0.00007 -0.00001 0.00000 0.00002 0.00000
57 6D+2 -0.00004 0.00002 0.00000 -0.00006 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00007
21 22 23 24 25
21 9D-1 0.00052
22 9D+2 0.00000 0.00009
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00004 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 -0.00001
30 10F-3 0.00008 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00322 -0.00117 0.00000 0.00001 0.00000
32 2S -0.00499 -0.00136 0.00000 -0.00005 0.00000
33 3S -0.00142 -0.00020 0.00000 -0.00001 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
35 4PY 0.00021 0.00013 0.00000 0.00000 0.00000
36 4PZ -0.00029 -0.00005 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
38 5PY 0.00044 0.00020 0.00000 0.00001 0.00000
39 5PZ -0.00054 0.00003 0.00000 0.00001 0.00000
40 6D 0 -0.00005 0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00013 0.00002 0.00000 0.00000 0.00000
43 6D+2 0.00007 0.00003 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
45 3 H 1S 0.00322 -0.00117 0.00000 0.00001 0.00000
46 2S 0.00499 -0.00136 0.00000 -0.00005 0.00000
47 3S 0.00142 -0.00020 0.00000 -0.00001 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
49 4PY 0.00021 -0.00013 0.00000 0.00000 0.00000
50 4PZ 0.00029 -0.00005 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
52 5PY 0.00044 -0.00020 0.00000 -0.00001 0.00000
53 5PZ 0.00054 0.00003 0.00000 0.00001 0.00000
54 6D 0 0.00005 0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00013 -0.00002 0.00000 0.00000 0.00000
57 6D+2 -0.00007 0.00003 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00002
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00002
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
31 2 H 1S 0.00004 0.00052 0.00000 0.00000 -0.00047
32 2S 0.00007 0.00065 0.00000 0.00000 -0.00073
33 3S 0.00002 0.00010 0.00000 0.00000 -0.00021
34 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
35 4PY 0.00000 -0.00006 0.00000 0.00000 0.00003
36 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00004
37 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
38 5PY -0.00001 -0.00010 0.00000 0.00000 0.00006
39 5PZ 0.00001 -0.00002 0.00000 0.00000 -0.00008
40 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001
41 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00002
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
44 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
45 3 H 1S -0.00004 0.00052 0.00000 0.00000 0.00047
46 2S -0.00007 0.00065 0.00000 0.00000 0.00073
47 3S -0.00002 0.00010 0.00000 0.00000 0.00021
48 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
49 4PY 0.00000 0.00006 0.00000 0.00000 0.00003
50 4PZ 0.00000 0.00002 0.00000 0.00000 0.00004
51 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
52 5PY -0.00001 0.00010 0.00000 0.00000 0.00006
53 5PZ -0.00001 -0.00002 0.00000 0.00000 0.00008
54 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00002
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
58 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
31 32 33 34 35
31 2 H 1S 0.03529
32 2S 0.04959 0.07314
33 3S 0.01170 0.01793 0.00467
34 4PX 0.00000 0.00000 0.00000 0.00010
35 4PY -0.00304 -0.00410 -0.00089 0.00000 0.00028
36 4PZ 0.00241 0.00326 0.00083 0.00000 -0.00019
37 5PX 0.00000 0.00000 0.00000 0.00031 0.00000
38 5PY -0.00545 -0.00796 -0.00184 0.00000 0.00048
39 5PZ 0.00279 0.00393 0.00121 0.00000 -0.00016
40 6D 0 0.00010 0.00015 0.00007 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
42 6D-1 -0.00104 -0.00149 -0.00039 0.00000 0.00008
43 6D+2 -0.00083 -0.00122 -0.00029 0.00000 0.00007
44 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
45 3 H 1S -0.00459 -0.01235 -0.00597 0.00000 -0.00044
46 2S -0.01235 -0.02303 -0.00951 0.00000 -0.00007
47 3S -0.00597 -0.00951 -0.00316 0.00000 0.00026
48 4PX 0.00000 0.00000 0.00000 0.00010 0.00000
49 4PY 0.00044 0.00007 -0.00026 0.00000 -0.00011
50 4PZ -0.00119 -0.00233 -0.00077 0.00000 0.00005
51 5PX 0.00000 0.00000 0.00000 0.00031 0.00000
52 5PY 0.00004 -0.00044 -0.00056 0.00000 -0.00013
53 5PZ -0.00396 -0.00656 -0.00178 0.00000 0.00028
54 6D 0 -0.00048 -0.00076 -0.00019 0.00000 0.00004
55 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
56 6D-1 -0.00056 -0.00099 -0.00032 0.00000 0.00002
57 6D+2 0.00003 0.00011 0.00009 0.00000 0.00002
58 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
36 37 38 39 40
36 4PZ 0.00022
37 5PX 0.00000 0.00097
38 5PY -0.00031 0.00000 0.00093
39 5PZ 0.00035 0.00000 -0.00025 0.00074
40 6D 0 0.00003 0.00000 0.00001 0.00008 0.00001
41 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000
42 6D-1 -0.00009 0.00000 0.00014 -0.00014 -0.00001
43 6D+2 -0.00005 0.00000 0.00014 -0.00004 0.00000
44 6D-2 0.00000 -0.00013 0.00000 0.00000 0.00000
45 3 H 1S -0.00119 0.00000 -0.00004 -0.00396 -0.00048
46 2S -0.00233 0.00000 0.00044 -0.00656 -0.00076
47 3S -0.00077 0.00000 0.00056 -0.00178 -0.00019
48 4PX 0.00000 0.00031 0.00000 0.00000 0.00000
49 4PY -0.00005 0.00000 -0.00013 -0.00028 -0.00004
50 4PZ -0.00011 0.00000 0.00018 -0.00026 -0.00003
51 5PX 0.00000 0.00097 0.00000 0.00000 0.00000
52 5PY -0.00018 0.00000 -0.00020 -0.00067 -0.00009
53 5PZ -0.00026 0.00000 0.00067 -0.00040 -0.00002
54 6D 0 -0.00003 0.00000 0.00009 -0.00002 0.00000
55 6D+1 0.00000 0.00009 0.00000 0.00000 0.00000
56 6D-1 -0.00006 0.00000 0.00007 -0.00013 -0.00001
57 6D+2 0.00003 0.00000 0.00003 0.00011 0.00001
58 6D-2 0.00000 0.00013 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00001
42 6D-1 0.00000 0.00004
43 6D+2 0.00000 0.00002 0.00002
44 6D-2 -0.00001 0.00000 0.00000 0.00002
45 3 H 1S 0.00000 0.00056 0.00003 0.00000 0.03529
46 2S 0.00000 0.00099 0.00011 0.00000 0.04959
47 3S 0.00000 0.00032 0.00009 0.00000 0.01170
48 4PX 0.00003 0.00000 0.00000 -0.00004 0.00000
49 4PY 0.00000 0.00002 -0.00002 0.00000 0.00304
50 4PZ 0.00000 0.00006 0.00003 0.00000 0.00241
51 5PX 0.00009 0.00000 0.00000 -0.00013 0.00000
52 5PY 0.00000 0.00007 -0.00003 0.00000 0.00545
53 5PZ 0.00000 0.00013 0.00011 0.00000 0.00279
54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00010
55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00104
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00083
58 6D-2 0.00001 0.00000 0.00000 -0.00002 0.00000
46 47 48 49 50
46 2S 0.07314
47 3S 0.01793 0.00467
48 4PX 0.00000 0.00000 0.00010
49 4PY 0.00410 0.00089 0.00000 0.00028
50 4PZ 0.00326 0.00083 0.00000 0.00019 0.00022
51 5PX 0.00000 0.00000 0.00031 0.00000 0.00000
52 5PY 0.00796 0.00184 0.00000 0.00048 0.00031
53 5PZ 0.00393 0.00121 0.00000 0.00016 0.00035
54 6D 0 0.00015 0.00007 0.00000 0.00000 0.00003
55 6D+1 0.00000 0.00000 0.00003 0.00000 0.00000
56 6D-1 0.00149 0.00039 0.00000 0.00008 0.00009
57 6D+2 -0.00122 -0.00029 0.00000 -0.00007 -0.00005
58 6D-2 0.00000 0.00000 0.00004 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00097
52 5PY 0.00000 0.00093
53 5PZ 0.00000 0.00025 0.00074
54 6D 0 0.00000 -0.00001 0.00008 0.00001
55 6D+1 0.00009 0.00000 0.00000 0.00000 0.00001
56 6D-1 0.00000 0.00014 0.00014 0.00001 0.00000
57 6D+2 0.00000 -0.00014 -0.00004 0.00000 0.00000
58 6D-2 0.00013 0.00000 0.00000 0.00000 0.00001
56 57 58
56 6D-1 0.00004
57 6D+2 -0.00002 0.00002
58 6D-2 0.00000 0.00000 0.00002
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 1.99823
2 2S -0.02409 0.53371
3 3S 0.01304 0.11068 0.04458
4 4S -0.02204 0.30961 0.05513 0.31677
5 5PX 0.00000 0.00000 0.00000 0.00000 0.25519
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 0.19056
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 0.05481
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 H 1S -0.00028 0.01235 0.00120 0.00073 0.00000
32 2S -0.00056 0.00993 0.00106 -0.02284 0.00000
33 3S 0.00003 -0.00131 -0.00028 -0.00781 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
35 4PY -0.00006 0.00155 0.00025 0.00009 0.00000
36 4PZ -0.00005 0.00133 0.00023 0.00053 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
38 5PY -0.00002 0.00099 0.00011 -0.00256 0.00000
39 5PZ -0.00025 0.00337 0.00072 0.00299 0.00000
40 6D 0 0.00000 0.00002 0.00001 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00022
42 6D-1 -0.00008 0.00040 0.00012 0.00006 0.00000
43 6D+2 -0.00001 0.00003 0.00000 -0.00006 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00040
45 3 H 1S -0.00028 0.01235 0.00120 0.00073 0.00000
46 2S -0.00056 0.00993 0.00106 -0.02284 0.00000
47 3S 0.00003 -0.00131 -0.00028 -0.00781 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00031
49 4PY -0.00006 0.00155 0.00025 0.00009 0.00000
50 4PZ -0.00005 0.00133 0.00023 0.00053 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
52 5PY -0.00002 0.00099 0.00011 -0.00256 0.00000
53 5PZ -0.00025 0.00337 0.00072 0.00299 0.00000
54 6D 0 0.00000 0.00002 0.00001 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00022
56 6D-1 -0.00008 0.00040 0.00012 0.00006 0.00000
57 6D+2 -0.00001 0.00003 0.00000 -0.00006 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00040
6 7 8 9 10
6 5PY 0.15950
7 5PZ 0.00000 0.19880
8 6PX 0.00000 0.00000 0.39503
9 6PY 0.11549 0.00000 0.00000 0.23215
10 6PZ 0.00000 0.14640 0.00000 0.00000 0.29949
11 7PX 0.00000 0.00000 0.21723 0.00000 0.00000
12 7PY 0.01857 0.00000 0.00000 0.07136 0.00000
13 7PZ 0.00000 0.03540 0.00000 0.00000 0.13804
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 H 1S 0.00630 0.00384 0.00000 0.02990 0.01887
32 2S 0.01218 0.00727 0.00000 0.04818 0.02950
33 3S 0.00106 0.00041 0.00000 0.00519 0.00202
34 4PX 0.00000 0.00000 0.00160 0.00000 0.00000
35 4PY 0.00060 0.00086 0.00000 0.00107 0.00236
36 4PZ 0.00091 0.00002 0.00000 0.00240 0.00002
37 5PX 0.00000 0.00000 0.01076 0.00000 0.00000
38 5PY 0.00048 0.00187 0.00000 0.00015 0.00557
39 5PZ 0.00176 0.00013 0.00000 0.00511 0.00121
40 6D 0 0.00012 0.00014 0.00000 0.00027 0.00037
41 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000
42 6D-1 0.00068 0.00008 0.00000 0.00062 0.00002
43 6D+2 0.00012 0.00034 0.00000 -0.00007 0.00051
44 6D-2 0.00000 0.00000 0.00101 0.00000 0.00000
45 3 H 1S 0.00630 0.00384 0.00000 0.02990 0.01887
46 2S 0.01218 0.00727 0.00000 0.04818 0.02950
47 3S 0.00106 0.00041 0.00000 0.00519 0.00202
48 4PX 0.00000 0.00000 0.00160 0.00000 0.00000
49 4PY 0.00060 0.00086 0.00000 0.00107 0.00236
50 4PZ 0.00091 0.00002 0.00000 0.00240 0.00002
51 5PX 0.00000 0.00000 0.01076 0.00000 0.00000
52 5PY 0.00048 0.00187 0.00000 0.00015 0.00557
53 5PZ 0.00176 0.00013 0.00000 0.00511 0.00121
54 6D 0 0.00012 0.00014 0.00000 0.00027 0.00037
55 6D+1 0.00000 0.00000 0.00056 0.00000 0.00000
56 6D-1 0.00068 0.00008 0.00000 0.00062 0.00002
57 6D+2 0.00012 0.00034 0.00000 -0.00007 0.00051
58 6D-2 0.00000 0.00000 0.00101 0.00000 0.00000
11 12 13 14 15
11 7PX 0.28237
12 7PY 0.00000 0.05186
13 7PZ 0.00000 0.00000 0.15260
14 8D 0 0.00000 0.00000 0.00000 0.00006
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005
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 0.00011 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00010
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 H 1S 0.00000 0.01614 0.01392 0.00001 0.00000
32 2S 0.00000 0.03560 0.03141 0.00001 0.00000
33 3S 0.00000 0.00622 0.00361 0.00000 0.00000
34 4PX 0.00152 0.00000 0.00000 0.00000 0.00001
35 4PY 0.00000 -0.00015 0.00067 0.00001 0.00000
36 4PZ 0.00000 0.00050 0.00001 0.00000 0.00000
37 5PX 0.01333 0.00000 0.00000 0.00000 0.00002
38 5PY 0.00000 -0.00153 0.00307 0.00002 0.00000
39 5PZ 0.00000 0.00194 0.00240 0.00001 0.00000
40 6D 0 0.00000 0.00006 0.00014 0.00000 0.00000
41 6D+1 0.00023 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00005 -0.00003 0.00000 0.00000
43 6D+2 0.00000 -0.00008 0.00007 0.00001 0.00000
44 6D-2 0.00041 0.00000 0.00000 0.00000 0.00001
45 3 H 1S 0.00000 0.01614 0.01392 0.00001 0.00000
46 2S 0.00000 0.03560 0.03141 0.00001 0.00000
47 3S 0.00000 0.00622 0.00361 0.00000 0.00000
48 4PX 0.00152 0.00000 0.00000 0.00000 0.00001
49 4PY 0.00000 -0.00015 0.00067 0.00001 0.00000
50 4PZ 0.00000 0.00050 0.00001 0.00000 0.00000
51 5PX 0.01333 0.00000 0.00000 0.00000 0.00002
52 5PY 0.00000 -0.00153 0.00307 0.00002 0.00000
53 5PZ 0.00000 0.00194 0.00240 0.00001 0.00000
54 6D 0 0.00000 0.00006 0.00014 0.00000 0.00000
55 6D+1 0.00023 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00005 -0.00003 0.00000 0.00000
57 6D+2 0.00000 -0.00008 0.00007 0.00001 0.00000
58 6D-2 0.00041 0.00000 0.00000 0.00000 0.00001
16 17 18 19 20
16 8D-1 0.00034
17 8D+2 0.00000 0.00005
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00069
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00065
21 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00005 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 H 1S 0.00040 0.00008 0.00000 0.00013 0.00000
32 2S 0.00027 0.00004 0.00000 0.00010 0.00000
33 3S 0.00001 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00009
35 4PY 0.00004 0.00001 0.00000 0.00009 0.00000
36 4PZ 0.00003 0.00001 0.00000 -0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00032
38 5PY 0.00001 -0.00001 0.00000 0.00020 0.00000
39 5PZ -0.00001 0.00000 0.00000 0.00012 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00002 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00002 0.00000 0.00000 -0.00001 0.00000
43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005
45 3 H 1S 0.00040 0.00008 0.00000 0.00013 0.00000
46 2S 0.00027 0.00004 0.00000 0.00010 0.00000
47 3S 0.00001 0.00000 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00009
49 4PY 0.00004 0.00001 0.00000 0.00009 0.00000
50 4PZ 0.00003 0.00001 0.00000 -0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00032
52 5PY 0.00001 -0.00001 0.00000 0.00020 0.00000
53 5PZ -0.00001 0.00000 0.00000 0.00012 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00002 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00002 0.00000 0.00000 -0.00001 0.00000
57 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005
21 22 23 24 25
21 9D-1 0.00104
22 9D+2 0.00000 0.00018
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
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 H 1S 0.00255 0.00059 0.00000 0.00000 0.00000
32 2S 0.00209 0.00036 0.00000 0.00000 0.00000
33 3S 0.00009 0.00001 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00008 -0.00001 0.00000 0.00000 0.00000
36 4PZ 0.00002 0.00002 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
39 5PZ -0.00015 -0.00001 0.00000 0.00000 0.00000
40 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00255 0.00059 0.00000 0.00000 0.00000
46 2S 0.00209 0.00036 0.00000 0.00000 0.00000
47 3S 0.00009 0.00001 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00008 -0.00001 0.00000 0.00000 0.00000
50 4PZ 0.00002 0.00002 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00007 0.00000 0.00000 0.00000
53 5PZ -0.00015 -0.00001 0.00000 0.00000 0.00000
54 6D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00004
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00003
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002
31 2 H 1S 0.00001 0.00018 0.00000 0.00000 0.00008
32 2S 0.00000 0.00004 0.00000 0.00000 0.00002
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
35 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
37 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
38 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00001
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00001 0.00018 0.00000 0.00000 0.00008
46 2S 0.00000 0.00004 0.00000 0.00000 0.00002
47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
51 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
52 5PY 0.00000 -0.00001 0.00000 0.00000 -0.00001
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.07058
32 2S 0.07004 0.14627
33 3S 0.00874 0.02829 0.00933
34 4PX 0.00000 0.00000 0.00000 0.00020
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00056
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00038 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00059
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00006 -0.00211 -0.00205 0.00000 0.00001
46 2S -0.00211 -0.01216 -0.00792 0.00000 0.00001
47 3S -0.00205 -0.00792 -0.00415 0.00000 -0.00004
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00001 0.00001 -0.00004 0.00000 0.00001
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
52 5PY 0.00002 -0.00033 -0.00031 0.00000 0.00005
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00003 0.00009 0.00001 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00044
37 5PX 0.00000 0.00195
38 5PY 0.00000 0.00000 0.00187
39 5PZ 0.00043 0.00000 0.00000 0.00148
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00000 0.00002 0.00000 0.00003
46 2S 0.00000 0.00000 -0.00033 0.00000 0.00009
47 3S 0.00000 0.00000 -0.00031 0.00000 0.00001
48 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00005 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
51 5PX 0.00000 0.00040 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00018 0.00000 0.00002
53 5PZ -0.00003 0.00000 0.00000 -0.00016 0.00000
54 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
57 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
58 6D-2 0.00000 0.00003 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00002
42 6D-1 0.00000 0.00007
43 6D+2 0.00000 0.00000 0.00004
44 6D-2 0.00000 0.00000 0.00000 0.00003
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07058
46 2S 0.00000 0.00000 -0.00002 0.00000 0.07004
47 3S 0.00000 0.00000 -0.00001 0.00000 0.00874
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
52 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
53 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 0.14627
47 3S 0.02829 0.00933
48 4PX 0.00000 0.00000 0.00020
49 4PY 0.00000 0.00000 0.00000 0.00056
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00044
51 5PX 0.00000 0.00000 0.00038 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00059 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00043
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00195
52 5PY 0.00000 0.00187
53 5PZ 0.00000 0.00000 0.00148
54 6D 0 0.00000 0.00000 0.00000 0.00002
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00007
57 6D+2 0.00000 0.00004
58 6D-2 0.00000 0.00000 0.00003
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96256 0.98128 0.98128 0.00000
2 2S 0.98721 0.49360 0.49360 0.00000
3 3S 0.23025 0.11513 0.11513 0.00000
4 4S 0.60172 0.30086 0.30086 0.00000
5 5PX 0.50781 0.25391 0.25391 0.00000
6 5PY 0.34199 0.17100 0.17100 0.00000
7 5PZ 0.41051 0.20526 0.20526 0.00000
8 6PX 0.83067 0.41534 0.41534 0.00000
9 6PY 0.60462 0.30231 0.30231 0.00000
10 6PZ 0.70483 0.35242 0.35242 0.00000
11 7PX 0.58539 0.29269 0.29269 0.00000
12 7PY 0.25910 0.12955 0.12955 0.00000
13 7PZ 0.43658 0.21829 0.21829 0.00000
14 8D 0 0.00029 0.00015 0.00015 0.00000
15 8D+1 0.00023 0.00011 0.00011 0.00000
16 8D-1 0.00219 0.00110 0.00110 0.00000
17 8D+2 0.00037 0.00018 0.00018 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00214 0.00107 0.00107 0.00000
20 9D+1 0.00165 0.00082 0.00082 0.00000
21 9D-1 0.01066 0.00533 0.00533 0.00000
22 9D+2 0.00200 0.00100 0.00100 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00001 0.00001 0.00001 0.00000
25 10F+1 0.00002 0.00001 0.00001 0.00000
26 10F-1 0.00002 0.00001 0.00001 0.00000
27 10F+2 0.00049 0.00024 0.00024 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00011 0.00005 0.00005 0.00000
30 10F-3 0.00026 0.00013 0.00013 0.00000
31 2 H 1S 0.25219 0.12610 0.12610 0.00000
32 2S 0.37683 0.18841 0.18841 0.00000
33 3S 0.04115 0.02057 0.02057 0.00000
34 4PX 0.00416 0.00208 0.00208 0.00000
35 4PY 0.00869 0.00435 0.00435 0.00000
36 4PZ 0.00681 0.00341 0.00341 0.00000
37 5PX 0.02993 0.01497 0.01497 0.00000
38 5PY 0.01034 0.00517 0.00517 0.00000
39 5PZ 0.02105 0.01052 0.01052 0.00000
40 6D 0 0.00128 0.00064 0.00064 0.00000
41 6D+1 0.00102 0.00051 0.00051 0.00000
42 6D-1 0.00184 0.00092 0.00092 0.00000
43 6D+2 0.00091 0.00046 0.00046 0.00000
44 6D-2 0.00195 0.00097 0.00097 0.00000
45 3 H 1S 0.25219 0.12610 0.12610 0.00000
46 2S 0.37683 0.18841 0.18841 0.00000
47 3S 0.04115 0.02057 0.02057 0.00000
48 4PX 0.00416 0.00208 0.00208 0.00000
49 4PY 0.00869 0.00435 0.00435 0.00000
50 4PZ 0.00681 0.00341 0.00341 0.00000
51 5PX 0.02993 0.01497 0.01497 0.00000
52 5PY 0.01034 0.00517 0.00517 0.00000
53 5PZ 0.02105 0.01052 0.01052 0.00000
54 6D 0 0.00128 0.00064 0.00064 0.00000
55 6D+1 0.00102 0.00051 0.00051 0.00000
56 6D-1 0.00184 0.00092 0.00092 0.00000
57 6D+2 0.00091 0.00046 0.00046 0.00000
58 6D-2 0.00195 0.00097 0.00097 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 7.784909 0.349384 0.349384
2 H 0.349384 0.449824 -0.041046
3 H 0.349384 -0.041046 0.449824
Atomic-Atomic Spin Densities.
1 2 3
1 O 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.483677 0.000000
2 H 0.241838 0.000000
3 H 0.241838 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 19.1334
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.0416 Tot= 2.0416
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.3047 YY= -4.1826 ZZ= -6.0340
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.4642 YY= 1.6578 ZZ= -0.1936
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2218 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2846 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.3938 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.5968 YYYY= -5.6988 ZZZZ= -6.4411 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.2019 XXZZ= -2.0660 YYZZ= -1.6435
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.150016517281D+00 E-N=-1.990253013348D+02 KE= 7.598795975268D+01
Symmetry A1 KE= 6.791816356244D+01
Symmetry A2 KE= 3.562765443147D-33
Symmetry B1 KE= 4.520472603127D+00
Symmetry B2 KE= 3.549323587115D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.555995 29.193427
2 (A1)--O -1.343759 2.608551
3 (B2)--O -0.705612 1.774662
4 (A1)--O -0.578376 2.157104
5 (B1)--O -0.504348 2.260236
6 (A1)--V 0.141611 0.576784
7 (B2)--V 0.203770 0.552050
8 (B2)--V 0.540864 1.103383
9 (A1)--V 0.602271 1.348196
10 (A1)--V 0.668563 1.462807
11 (B1)--V 0.787216 1.950338
12 (A1)--V 0.795957 1.106266
13 (B2)--V 0.805631 1.736823
14 (A2)--V 0.861796 1.089870
15 (B1)--V 0.951364 1.140422
16 (A1)--V 1.136237 2.254483
17 (B2)--V 1.196577 1.366829
18 (B2)--V 1.520678 2.495711
19 (A1)--V 1.560515 2.864770
20 (B1)--V 2.038561 2.531028
21 (B2)--V 2.058815 2.684151
22 (A2)--V 2.062395 2.580777
23 (A1)--V 2.171459 2.853651
24 (A1)--V 2.234684 2.912920
25 (A1)--V 2.583479 3.888561
26 (B2)--V 2.962032 4.317202
27 (B1)--V 3.348367 3.762954
28 (A1)--V 3.484736 3.898525
29 (A2)--V 3.585054 4.039463
30 (B2)--V 3.654466 4.099946
31 (B1)--V 3.795568 6.577386
32 (B2)--V 3.873398 4.573495
33 (A1)--V 3.885567 4.397604
34 (A2)--V 3.961093 4.453939
35 (B1)--V 4.016697 5.381326
36 (B2)--V 4.071852 5.896976
37 (A1)--V 4.187602 6.643133
38 (A2)--V 4.302196 4.710408
39 (A1)--V 4.372391 5.880183
40 (B2)--V 4.585076 5.924420
41 (B1)--V 4.679932 6.752035
42 (B2)--V 4.855749 5.927345
43 (A1)--V 5.146230 7.756408
44 (A1)--V 5.248573 8.127462
45 (B2)--V 5.522629 7.441788
46 (B1)--V 6.045816 6.952967
47 (A1)--V 6.562707 8.369688
48 (B1)--V 6.904791 8.774269
49 (A2)--V 6.933459 9.424718
50 (B1)--V 7.003728 8.736479
51 (A1)--V 7.009684 9.910958
52 (B2)--V 7.031017 8.750366
53 (A1)--V 7.173287 9.836147
54 (A2)--V 7.229030 8.195025
55 (A1)--V 7.447661 9.383562
56 (B2)--V 7.785581 9.632841
57 (B2)--V 8.273937 10.706872
58 (A1)--V 12.793114 31.435242
Total kinetic energy from orbitals= 7.598795975268D+01
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 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 18:33:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H2O1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,
1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09Rev
D.01\State=1-A1\HF=-76.0567455\MP2=-76.3322203\MP3=-76.3361676\PUHF=-7
6.0567455\PMP2-0=-76.3322203\MP4SDQ=-76.3382322\CCSD=-76.3379279\CCSD(
T)=-76.345747\RMSD=6.422e-09\PG=C02V [C2(O1),SGV(H2)]\\@
STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING:
NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW
TO HANDLE.
Job cpu time: 0 days 0 hours 0 minutes 32.5 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 18:33:27 2019.
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