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srDFT_G2/G09/Molecules/VTZ/PH2.out
Pierre-Francois Loos e3dced28a5 CCSD(T)
2019-03-27 11:25:55 +01:00

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Entering Gaussian System, Link 0=g09
Input=PH2.inp
Output=PH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193287.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193288.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 05:05:54 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
P
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.42692
A 45.79312
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= 31 1 1
AtmWgt= 30.9737634 1.0078250 1.0078250
NucSpn= 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 2.7928460 2.7928460
AtZNuc= 15.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 05:05:54 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 15 0 0.000000 0.000000 0.000000
2 1 0 1.022856 0.000000 0.994923
3 1 0 -1.022856 0.000000 0.994923
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 P 0.000000
2 H 1.426922 0.000000
3 H 1.426922 2.045712 0.000000
Stoichiometry H2P(2)
Framework group C2V[C2(P),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 15 0 0.000000 0.000000 0.117050
2 1 0 0.000000 1.022856 -0.877873
3 1 0 0.000000 -1.022856 -0.877873
---------------------------------------------------------------------
Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
Leave Link 202 at Wed Mar 27 05:05:54 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: 12 primitive shells out of 76 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699
0.3124000000D+06 0.5764091004D-04
0.4680000000D+05 0.4478410293D-03
0.1065000000D+05 0.2346978532D-02
0.3018000000D+04 0.9772573146D-02
0.9868000000D+03 0.3411096726D-01
0.3574000000D+03 0.1000955474D+00
0.1396000000D+03 0.2340950740D+00
0.5763000000D+02 0.3818858240D+00
0.2460000000D+02 0.3174111914D+00
0.1012000000D+02 0.7089576183D-01
0.1805000000D+01 0.4038263680D-02
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699
0.3018000000D+04 -0.1081317431D-04
0.9868000000D+03 -0.2023738393D-03
0.3574000000D+03 -0.1662574110D-02
0.1396000000D+03 -0.1076395590D-01
0.5763000000D+02 -0.4608972279D-01
0.2460000000D+02 -0.1034635888D+00
0.1012000000D+02 0.5591776592D-01
0.4283000000D+01 0.5310306353D+00
0.1805000000D+01 0.5202543715D+00
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699
0.3018000000D+04 -0.1892550663D-05
0.9868000000D+03 0.5428187278D-05
0.1396000000D+03 0.2660144015D-03
0.5763000000D+02 0.9877977341D-03
0.2460000000D+02 0.4720659090D-02
0.1012000000D+02 -0.3298171869D-02
0.4283000000D+01 -0.7260629942D-01
0.1805000000D+01 -0.3366220404D+00
0.2782000000D+00 0.1153296401D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699
0.6158000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699
0.1055000000D+00 0.1000000000D+01
Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699
0.5049000000D+03 0.2432259834D-02
0.1194000000D+03 0.1929407536D-01
0.3796000000D+02 0.8841910987D-01
0.1395000000D+02 0.2545303458D+00
0.5457000000D+01 0.4398877607D+00
0.2177000000D+01 0.3832874854D+00
Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.221191969699
0.1194000000D+03 -0.9580976701D-04
0.3796000000D+02 -0.7898985479D-03
0.1395000000D+02 -0.6425118319D-02
0.5457000000D+01 -0.1491216401D-01
0.2177000000D+01 -0.3173538774D-01
0.2877000000D+00 0.1011555363D+01
Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.221191969699
0.8010000000D+00 0.1000000000D+01
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699
0.9714000000D-01 0.1000000000D+01
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699
0.2160000000D+00 0.1000000000D+01
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699
0.6520000000D+00 0.1000000000D+01
Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.221191969699
0.4520000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 1.932917291972 -1.658939772743
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 1.932917291972 -1.658939772743
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 1.932917291972 -1.658939772743
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 1.932917291972 -1.658939772743
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 1.932917291972 -1.658939772743
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 1.932917291972 -1.658939772743
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -1.932917291972 -1.658939772743
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -1.932917291972 -1.658939772743
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -1.932917291972 -1.658939772743
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -1.932917291972 -1.658939772743
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -1.932917291972 -1.658939772743
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -1.932917291972 -1.658939772743
0.1057000000D+01 0.1000000000D+01
There are 29 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
There are 20 symmetry adapted cartesian basis functions of B2 symmetry.
There are 25 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 12 symmetry adapted basis functions of B1 symmetry.
There are 18 symmetry adapted basis functions of B2 symmetry.
62 basis functions, 129 primitive gaussians, 69 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 11.3842458882 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 05:05:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 62 RedAO= T EigKep= 5.72D-03 NBF= 25 7 12 18
NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18
Leave Link 302 at Wed Mar 27 05:05:54 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 05:05:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -341.551825482091
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2)
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1)
(A2) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2)
(A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1)
(A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2)
(A1) (B2) (A1)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3935050.
IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036
LenX= 32531036 LenY= 32525834
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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -341.857321638481
DIIS: error= 5.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -341.857321638481 IErMin= 1 ErrMin= 5.06D-02
ErrMax= 5.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-02 BMatP= 8.81D-02
IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.268 Goal= None Shift= 0.000
GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.72D-03 MaxDP=6.57D-02 OVMax= 4.37D-02
Cycle 2 Pass 1 IDiag 1:
E= -341.868786802682 Delta-E= -0.011465164201 Rises=F Damp=T
DIIS: error= 2.50D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -341.868786802682 IErMin= 2 ErrMin= 2.50D-02
ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 8.81D-02
IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01
Coeff-Com: -0.973D+00 0.197D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.729D+00 0.173D+01
Gap= 0.251 Goal= None Shift= 0.000
RMSDP=1.43D-03 MaxDP=3.08D-02 DE=-1.15D-02 OVMax= 1.87D-02
Cycle 3 Pass 1 IDiag 1:
E= -341.881137734775 Delta-E= -0.012350932093 Rises=F Damp=F
DIIS: error= 3.07D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -341.881137734775 IErMin= 3 ErrMin= 3.07D-03
ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 2.18D-02
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
Coeff-Com: -0.172D+00 0.327D+00 0.845D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.167D+00 0.317D+00 0.849D+00
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=1.79D-04 MaxDP=6.67D-03 DE=-1.24D-02 OVMax= 1.11D-02
Cycle 4 Pass 1 IDiag 1:
E= -341.881306570710 Delta-E= -0.000168835935 Rises=F Damp=F
DIIS: error= 7.68D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -341.881306570710 IErMin= 4 ErrMin= 7.68D-04
ErrMax= 7.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-06 BMatP= 1.12D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03
Coeff-Com: 0.104D-01-0.230D-01-0.234D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.104D-01-0.228D-01-0.232D+00 0.124D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=5.91D-05 MaxDP=1.47D-03 DE=-1.69D-04 OVMax= 3.63D-03
Cycle 5 Pass 1 IDiag 1:
E= -341.881328284450 Delta-E= -0.000021713741 Rises=F Damp=F
DIIS: error= 1.97D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -341.881328284450 IErMin= 5 ErrMin= 1.97D-04
ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 9.18D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
Coeff-Com: -0.452D-02 0.999D-02-0.870D-02-0.149D+00 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.451D-02 0.997D-02-0.869D-02-0.148D+00 0.115D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=1.50D-05 MaxDP=3.22D-04 DE=-2.17D-05 OVMax= 8.55D-04
Cycle 6 Pass 1 IDiag 1:
E= -341.881329527789 Delta-E= -0.000001243338 Rises=F Damp=F
DIIS: error= 4.01D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -341.881329527789 IErMin= 6 ErrMin= 4.01D-05
ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 4.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-02-0.204D-02-0.761D-03-0.215D-01-0.119D+00 0.114D+01
Coeff: 0.110D-02-0.204D-02-0.761D-03-0.215D-01-0.119D+00 0.114D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=4.34D-06 MaxDP=6.92D-05 DE=-1.24D-06 OVMax= 1.98D-04
Cycle 7 Pass 1 IDiag 1:
E= -341.881329605946 Delta-E= -0.000000078157 Rises=F Damp=F
DIIS: error= 5.86D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -341.881329605946 IErMin= 7 ErrMin= 5.86D-06
ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.762D-04-0.239D-03 0.109D-02 0.547D-02-0.467D-01 0.236D-01
Coeff-Com: 0.102D+01
Coeff: 0.762D-04-0.239D-03 0.109D-02 0.547D-02-0.467D-01 0.236D-01
Coeff: 0.102D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=8.25D-07 MaxDP=1.27D-05 DE=-7.82D-08 OVMax= 2.39D-05
Cycle 8 Pass 1 IDiag 1:
E= -341.881329608125 Delta-E= -0.000000002179 Rises=F Damp=F
DIIS: error= 1.74D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -341.881329608125 IErMin= 8 ErrMin= 1.74D-06
ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 1.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-04-0.303D-04-0.165D-03 0.171D-02 0.101D-01-0.734D-01
Coeff-Com: -0.984D-01 0.116D+01
Coeff: 0.170D-04-0.303D-04-0.165D-03 0.171D-02 0.101D-01-0.734D-01
Coeff: -0.984D-01 0.116D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=2.63D-07 MaxDP=3.18D-06 DE=-2.18D-09 OVMax= 7.69D-06
Cycle 9 Pass 1 IDiag 1:
E= -341.881329608279 Delta-E= -0.000000000154 Rises=F Damp=F
DIIS: error= 2.60D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -341.881329608279 IErMin= 9 ErrMin= 2.60D-07
ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 5.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.149D-04-0.278D-04 0.266D-04-0.607D-03-0.917D-03 0.171D-01
Coeff-Com: -0.128D-01-0.242D+00 0.124D+01
Coeff: 0.149D-04-0.278D-04 0.266D-04-0.607D-03-0.917D-03 0.171D-01
Coeff: -0.128D-01-0.242D+00 0.124D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=3.00D-08 MaxDP=4.75D-07 DE=-1.54D-10 OVMax= 1.23D-06
Cycle 10 Pass 1 IDiag 1:
E= -341.881329608282 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 7.14D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -341.881329608282 IErMin=10 ErrMin= 7.14D-08
ErrMax= 7.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 1.27D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.162D-05-0.381D-05 0.110D-04 0.854D-04-0.669D-04-0.146D-02
Coeff-Com: 0.335D-02 0.238D-01-0.245D+00 0.122D+01
Coeff: 0.162D-05-0.381D-05 0.110D-04 0.854D-04-0.669D-04-0.146D-02
Coeff: 0.335D-02 0.238D-01-0.245D+00 0.122D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=5.23D-09 MaxDP=1.27D-07 DE=-3.64D-12 OVMax= 3.37D-07
SCF Done: E(ROHF) = -341.881329608 A.U. after 10 cycles
NFock= 10 Conv=0.52D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.418495847362D+02 PE=-8.372574481291D+02 EE= 1.421422878964D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 05:05:55 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.19D-04
Largest core mixing into a valence orbital is 1.47D-04
Largest valence mixing into a core orbital is 5.43D-04
Largest core mixing into a valence orbital is 1.54D-04
Range of M.O.s used for correlation: 6 62
NBasis= 62 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 57 NOA= 4 NOB= 3 NVA= 53 NVB= 54
Singles contribution to E2= -0.2992215877D-02
Leave Link 801 at Wed Mar 27 05:05:56 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33242767
LASXX= 88542 LTotXX= 88542 LenRXX= 183223
LTotAB= 94681 MaxLAS= 395352 LenRXY= 0
NonZer= 271765 LenScr= 786432 LnRSAI= 395352
LnScr1= 1179648 LExtra= 0 Total= 2544655
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 3 LenV= 33242767
LASXX= 68438 LTotXX= 68438 LenRXX= 131786
LTotAB= 63348 MaxLAS= 296514 LenRXY= 0
NonZer= 200224 LenScr= 720896 LnRSAI= 296514
LnScr1= 786432 LExtra= 0 Total= 1935628
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8679563435D-02 E2= -0.1735989309D-01
alpha-beta T2 = 0.4988309370D-01 E2= -0.1165443657D+00
beta-beta T2 = 0.3275494964D-02 E2= -0.6890326801D-02
ANorm= 0.1031723669D+01
E2 = -0.1437868015D+00 EUMP2 = -0.34202511640977D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.34188132961D+03 E(PMP2)= -0.34202511641D+03
Leave Link 804 at Wed Mar 27 05:05:57 2019, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107.
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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.26801692D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.6112302D-02 conv= 1.00D-05.
RLE energy= -0.1399508714
E3= -0.22894006D-01 EROMP3= -0.34204801042D+03
E4(SDQ)= -0.27136064D-02 ROMP4(SDQ)= -0.34205072402D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.13984235 E(Corr)= -342.02117196
NORM(A)= 0.10297243D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0817395D-01 conv= 1.00D-05.
RLE energy= -0.1446025315
DE(Corr)= -0.16219708 E(CORR)= -342.04352669 Delta=-2.24D-02
NORM(A)= 0.10319909D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.7659650D-01 conv= 1.00D-05.
RLE energy= -0.1577054077
DE(Corr)= -0.16326909 E(CORR)= -342.04459870 Delta=-1.07D-03
NORM(A)= 0.10395313D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.5022840D-02 conv= 1.00D-05.
RLE energy= -0.1694442336
DE(Corr)= -0.16648705 E(CORR)= -342.04781666 Delta=-3.22D-03
NORM(A)= 0.10477776D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.0839884D-03 conv= 1.00D-05.
RLE energy= -0.1691600853
DE(Corr)= -0.16944657 E(CORR)= -342.05077617 Delta=-2.96D-03
NORM(A)= 0.10476466D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.5674496D-03 conv= 1.00D-05.
RLE energy= -0.1694639933
DE(Corr)= -0.16938495 E(CORR)= -342.05071456 Delta= 6.16D-05
NORM(A)= 0.10478917D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.0841936D-04 conv= 1.00D-05.
RLE energy= -0.1694619178
DE(Corr)= -0.16946160 E(CORR)= -342.05079121 Delta=-7.67D-05
NORM(A)= 0.10478906D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3858497D-04 conv= 1.00D-05.
RLE energy= -0.1694604876
DE(Corr)= -0.16946075 E(CORR)= -342.05079036 Delta= 8.52D-07
NORM(A)= 0.10478890D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.0449031D-05 conv= 1.00D-05.
RLE energy= -0.1694603766
DE(Corr)= -0.16946042 E(CORR)= -342.05079003 Delta= 3.33D-07
NORM(A)= 0.10478891D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.5381892D-05 conv= 1.00D-05.
RLE energy= -0.1694605473
DE(Corr)= -0.16946046 E(CORR)= -342.05079007 Delta=-3.99D-08
NORM(A)= 0.10478892D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.7277397D-06 conv= 1.00D-05.
RLE energy= -0.1694605606
DE(Corr)= -0.16946054 E(CORR)= -342.05079015 Delta=-8.20D-08
NORM(A)= 0.10478892D+01
CI/CC converged in 11 iterations to DelEn=-8.20D-08 Conv= 1.00D-07 ErrA1= 5.73D-06 Conv= 1.00D-05
Largest amplitude= 5.72D-02
Time for triples= 20.08 seconds.
T4(CCSD)= -0.57520424D-02
T5(CCSD)= 0.46278619D-04
CCSD(T)= -0.34205649591D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 05:08:15 2019, MaxMem= 33554432 cpu: 24.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2)
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2)
(A1) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2)
(A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1)
(A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1)
(B2) (B2) (A1)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -79.95890 -7.50164 -5.40548 -5.39181 -5.39108
Alpha occ. eigenvalues -- -0.85080 -0.52565 -0.43509 -0.36507
Alpha virt. eigenvalues -- 0.14261 0.14642 0.29842 0.30930 0.39378
Alpha virt. eigenvalues -- 0.40756 0.41126 0.41265 0.41533 0.49585
Alpha virt. eigenvalues -- 0.56302 0.68808 0.77429 0.96718 1.01101
Alpha virt. eigenvalues -- 1.03758 1.08739 1.25035 1.33444 1.49383
Alpha virt. eigenvalues -- 1.50200 1.50219 1.56244 1.64577 1.69409
Alpha virt. eigenvalues -- 1.76882 1.77597 1.78096 1.85927 1.94648
Alpha virt. eigenvalues -- 1.96255 2.23013 2.37754 2.68043 2.80150
Alpha virt. eigenvalues -- 2.94459 3.47045 3.53046 3.53262 3.65472
Alpha virt. eigenvalues -- 3.84158 3.85578 3.89314 3.91570 4.01919
Alpha virt. eigenvalues -- 4.22013 4.24754 4.26131 4.42592 4.47255
Alpha virt. eigenvalues -- 4.47315 5.01862 5.59507
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -79.95890 -7.50164 -5.40548 -5.39181 -5.39108
1 1 P 1S 1.00103 -0.27255 0.00000 -0.00163 0.00000
2 2S -0.00330 0.99352 0.00000 0.00769 0.00000
3 3S 0.00051 -0.00996 0.00000 0.00093 0.00000
4 4S -0.00093 0.06212 0.00000 -0.00238 0.00000
5 5S -0.00013 0.00230 0.00000 0.00028 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.96058
7 6PY 0.00000 0.00000 0.96065 0.00000 0.00000
8 6PZ -0.00009 -0.00481 0.00000 0.96134 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00396
10 7PY 0.00000 0.00000 -0.00436 0.00000 0.00000
11 7PZ -0.00013 0.00190 0.00000 -0.00409 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.07798
13 8PY 0.00000 0.00000 0.07794 0.00000 0.00000
14 8PZ 0.00008 -0.00194 0.00000 0.07647 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00174
16 9PY 0.00000 0.00000 0.00120 0.00000 0.00000
17 9PZ 0.00003 -0.00039 0.00000 0.00106 0.00000
18 10D 0 0.00002 -0.00010 0.00000 0.00103 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00068
20 10D-1 0.00000 0.00000 0.00114 0.00000 0.00000
21 10D+2 -0.00002 0.00031 0.00000 -0.00006 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00031 0.00000 -0.00102 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00084
25 11D-1 0.00000 0.00000 -0.00115 0.00000 0.00000
26 11D+2 0.00000 0.00014 0.00000 0.00004 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.00020 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00011
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00002 -0.00016 0.00000 -0.00004 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00006
34 12F-3 0.00000 0.00000 0.00004 0.00000 0.00000
35 2 H 1S 0.00000 0.00015 0.00046 -0.00041 0.00000
36 2S -0.00009 0.00145 0.00114 -0.00106 0.00000
37 3S 0.00003 -0.00040 -0.00031 0.00016 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
39 4PY 0.00000 -0.00002 0.00006 -0.00005 0.00000
40 4PZ 0.00000 0.00002 -0.00004 0.00003 0.00000
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00030
42 5PY 0.00003 -0.00056 0.00001 0.00053 0.00000
43 5PZ -0.00002 0.00045 0.00027 0.00001 0.00000
44 6D 0 0.00000 -0.00002 -0.00007 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
46 6D-1 -0.00001 -0.00005 0.00028 -0.00015 0.00000
47 6D+2 0.00000 -0.00006 0.00016 -0.00008 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
49 3 H 1S 0.00000 0.00015 -0.00046 -0.00041 0.00000
50 2S -0.00009 0.00145 -0.00114 -0.00106 0.00000
51 3S 0.00003 -0.00040 0.00031 0.00016 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
53 4PY 0.00000 0.00002 0.00006 0.00005 0.00000
54 4PZ 0.00000 0.00002 0.00004 0.00003 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00030
56 5PY -0.00003 0.00056 0.00001 -0.00053 0.00000
57 5PZ -0.00002 0.00045 -0.00027 0.00001 0.00000
58 6D 0 0.00000 -0.00002 0.00007 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
60 6D-1 0.00001 0.00005 0.00028 0.00015 0.00000
61 6D+2 0.00000 -0.00006 -0.00016 -0.00008 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
Eigenvalues -- -0.85080 -0.52565 -0.43509 -0.36507 0.14261
1 1 P 1S 0.06322 0.00000 0.03272 0.00000 0.02765
2 2S -0.24170 0.00000 -0.12994 0.00000 -0.12233
3 3S 0.49561 0.00000 0.27283 0.00000 0.20724
4 4S 0.05265 0.00000 0.04220 0.00000 -0.02008
5 5S 0.24737 0.00000 0.34227 0.00000 2.18833
6 6PX 0.00000 0.00000 0.00000 -0.22372 0.00000
7 6PY 0.00000 -0.16330 0.00000 0.00000 0.00000
8 6PZ 0.04870 0.00000 -0.18167 0.00000 0.07518
9 7PX 0.00000 0.00000 0.00000 0.54036 0.00000
10 7PY 0.00000 0.36054 0.00000 0.00000 0.00000
11 7PZ -0.08021 0.00000 0.39931 0.00000 -0.25259
12 8PX 0.00000 0.00000 0.00000 0.14996 0.00000
13 8PY 0.00000 0.09856 0.00000 0.00000 0.00000
14 8PZ -0.02593 0.00000 0.11952 0.00000 -0.05132
15 9PX 0.00000 0.00000 0.00000 0.44563 0.00000
16 9PY 0.00000 0.14009 0.00000 0.00000 0.00000
17 9PZ -0.01426 0.00000 0.26026 0.00000 -1.39282
18 10D 0 0.00694 0.00000 -0.02155 0.00000 0.08855
19 10D+1 0.00000 0.00000 0.00000 -0.01691 0.00000
20 10D-1 0.00000 -0.07563 0.00000 0.00000 0.00000
21 10D+2 -0.01054 0.00000 0.02979 0.00000 -0.08091
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00845 0.00000 -0.01495 0.00000 -0.01671
24 11D+1 0.00000 0.00000 0.00000 -0.00561 0.00000
25 11D-1 0.00000 -0.07080 0.00000 0.00000 0.00000
26 11D+2 -0.01708 0.00000 0.02328 0.00000 0.02677
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00325 0.00000 -0.00331 0.00000 0.00368
29 12F+1 0.00000 0.00000 0.00000 -0.00669 0.00000
30 12F-1 0.00000 0.01651 0.00000 0.00000 0.00000
31 12F+2 0.01041 0.00000 -0.00889 0.00000 0.02921
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00520 0.00000
34 12F-3 0.00000 -0.00776 0.00000 0.00000 0.00000
35 2 H 1S 0.09047 0.13424 -0.08063 0.00000 -0.03009
36 2S 0.13945 0.21591 -0.14895 0.00000 -0.08882
37 3S 0.03417 0.13141 -0.09277 0.00000 -1.70138
38 4PX 0.00000 0.00000 0.00000 0.00519 0.00000
39 4PY -0.00640 -0.00403 0.00442 0.00000 -0.01785
40 4PZ 0.00548 0.00681 -0.00046 0.00000 0.01036
41 5PX 0.00000 0.00000 0.00000 0.01302 0.00000
42 5PY -0.01071 -0.00003 0.00824 0.00000 0.10324
43 5PZ 0.00942 0.00880 0.00145 0.00000 -0.07070
44 6D 0 0.00034 0.00122 0.00070 0.00000 -0.00144
45 6D+1 0.00000 0.00000 0.00000 0.00151 0.00000
46 6D-1 -0.00247 -0.00064 0.00114 0.00000 0.00421
47 6D+2 -0.00137 0.00042 0.00127 0.00000 0.00431
48 6D-2 0.00000 0.00000 0.00000 -0.00140 0.00000
49 3 H 1S 0.09047 -0.13424 -0.08063 0.00000 -0.03009
50 2S 0.13945 -0.21591 -0.14895 0.00000 -0.08882
51 3S 0.03417 -0.13141 -0.09277 0.00000 -1.70138
52 4PX 0.00000 0.00000 0.00000 0.00519 0.00000
53 4PY 0.00640 -0.00403 -0.00442 0.00000 0.01785
54 4PZ 0.00548 -0.00681 -0.00046 0.00000 0.01036
55 5PX 0.00000 0.00000 0.00000 0.01302 0.00000
56 5PY 0.01071 -0.00003 -0.00824 0.00000 -0.10324
57 5PZ 0.00942 -0.00880 0.00145 0.00000 -0.07070
58 6D 0 0.00034 -0.00122 0.00070 0.00000 -0.00144
59 6D+1 0.00000 0.00000 0.00000 0.00151 0.00000
60 6D-1 0.00247 -0.00064 -0.00114 0.00000 -0.00421
61 6D+2 -0.00137 -0.00042 0.00127 0.00000 0.00431
62 6D-2 0.00000 0.00000 0.00000 0.00140 0.00000
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.14642 0.29842 0.30930 0.39378 0.40756
1 1 P 1S 0.00000 0.00000 0.00012 0.00000 -0.01858
2 2S 0.00000 0.00000 0.08224 0.00000 -0.03189
3 3S 0.00000 0.00000 0.17525 0.00000 -0.38779
4 4S 0.00000 0.00000 -0.00537 0.00000 -0.00897
5 5S 0.00000 0.00000 -0.25922 0.00000 0.32230
6 6PX 0.00000 0.00000 0.00000 0.14082 0.00000
7 6PY -0.12013 0.05029 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00892 0.00000 0.06324
9 7PX 0.00000 0.00000 0.00000 -1.21787 0.00000
10 7PY 0.25853 -0.60901 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.38893 0.00000 -0.55122
12 8PX 0.00000 0.00000 0.00000 -0.01170 0.00000
13 8PY 0.08959 0.00908 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.02822 0.00000 -0.00286
15 9PX 0.00000 0.00000 0.00000 1.38381 0.00000
16 9PY 1.47742 0.13181 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.83013 0.00000 0.72321
18 10D 0 0.00000 0.00000 0.10247 0.00000 0.50292
19 10D+1 0.00000 0.00000 0.00000 0.02004 0.00000
20 10D-1 -0.05870 0.29894 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.42426 0.00000 0.41263
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.04085 0.00000 0.08264
24 11D+1 0.00000 0.00000 0.00000 0.02385 0.00000
25 11D-1 0.08176 0.09614 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.08788 0.00000 0.04386
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00606 0.00000 -0.00412
29 12F+1 0.00000 0.00000 0.00000 0.00834 0.00000
30 12F-1 0.00691 -0.02035 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.01317 0.00000 -0.00569
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 -0.00989 0.00000
34 12F-3 -0.00882 0.00558 0.00000 0.00000 0.00000
35 2 H 1S -0.06753 -0.03893 0.05692 0.00000 -0.01057
36 2S -0.21350 -0.44844 0.51328 0.00000 0.00808
37 3S -1.30124 1.36611 -0.35174 0.00000 0.07991
38 4PX 0.00000 0.00000 0.00000 0.00832 0.00000
39 4PY -0.00389 0.01734 -0.00371 0.00000 0.00654
40 4PZ 0.01030 -0.01205 0.01037 0.00000 0.00531
41 5PX 0.00000 0.00000 0.00000 -0.07318 0.00000
42 5PY 0.04662 -0.09699 0.04272 0.00000 -0.10380
43 5PZ -0.04855 0.08316 -0.04739 0.00000 -0.10117
44 6D 0 0.00132 0.00383 -0.00305 0.00000 0.00531
45 6D+1 0.00000 0.00000 0.00000 0.00022 0.00000
46 6D-1 0.00160 -0.01230 0.00791 0.00000 0.00521
47 6D+2 0.00003 -0.00692 0.00146 0.00000 0.00482
48 6D-2 0.00000 0.00000 0.00000 0.00066 0.00000
49 3 H 1S 0.06753 0.03893 0.05692 0.00000 -0.01057
50 2S 0.21350 0.44844 0.51328 0.00000 0.00808
51 3S 1.30124 -1.36611 -0.35174 0.00000 0.07991
52 4PX 0.00000 0.00000 0.00000 0.00832 0.00000
53 4PY -0.00389 0.01734 0.00371 0.00000 -0.00654
54 4PZ -0.01030 0.01205 0.01037 0.00000 0.00531
55 5PX 0.00000 0.00000 0.00000 -0.07318 0.00000
56 5PY 0.04662 -0.09699 -0.04272 0.00000 0.10380
57 5PZ 0.04855 -0.08316 -0.04739 0.00000 -0.10117
58 6D 0 -0.00132 -0.00383 -0.00305 0.00000 0.00531
59 6D+1 0.00000 0.00000 0.00000 0.00022 0.00000
60 6D-1 0.00160 -0.01230 -0.00791 0.00000 -0.00521
61 6D+2 -0.00003 0.00692 0.00146 0.00000 0.00482
62 6D-2 0.00000 0.00000 0.00000 -0.00066 0.00000
16 17 18 19 20
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.41126 0.41265 0.41533 0.49585 0.56302
1 1 P 1S -0.03383 0.00000 0.00000 0.00000 -0.06887
2 2S -0.06648 0.00000 0.00000 0.00000 -0.06968
3 3S -0.72814 0.00000 0.00000 0.00000 -1.40190
4 4S -0.03611 0.00000 0.00000 0.00000 -0.38263
5 5S 0.89599 0.00000 0.00000 0.00000 5.48669
6 6PX 0.00000 0.00000 -0.02472 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.17462 0.00000
8 6PZ 0.10857 0.00000 0.00000 0.00000 -0.13332
9 7PX 0.00000 0.00000 0.14262 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.51513 0.00000
11 7PZ -0.86349 0.00000 0.00000 0.00000 -0.14261
12 8PX 0.00000 0.00000 0.01263 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.12887 0.00000
14 8PZ -0.01828 0.00000 0.00000 0.00000 0.16018
15 9PX 0.00000 0.00000 -0.06979 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 2.58471 0.00000
17 9PZ 0.76978 0.00000 0.00000 0.00000 -2.31186
18 10D 0 -0.58266 0.00000 0.00000 0.00000 0.39156
19 10D+1 0.00000 0.00000 0.87509 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -1.23272 0.00000
21 10D+2 0.09765 0.00000 0.00000 0.00000 -0.52997
22 10D-2 0.00000 0.86488 0.00000 0.00000 0.00000
23 11D 0 -0.04389 0.00000 0.00000 0.00000 0.03077
24 11D+1 0.00000 0.00000 0.09686 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.09539 0.00000
26 11D+2 0.00299 0.00000 0.00000 0.00000 -0.07322
27 11D-2 0.00000 0.09805 0.00000 0.00000 0.00000
28 12F 0 0.02497 0.00000 0.00000 0.00000 0.04561
29 12F+1 0.00000 0.00000 -0.01699 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.16157 0.00000
31 12F+2 0.01049 0.00000 0.00000 0.00000 0.21662
32 12F-2 0.00000 -0.01718 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00542 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.07867 0.00000
35 2 H 1S -0.01387 0.00000 0.00000 0.08414 0.10563
36 2S -0.06878 0.00000 0.00000 -0.42044 -0.48946
37 3S 0.00584 0.00000 0.00000 -1.93680 -2.27417
38 4PX 0.00000 -0.00348 0.00258 0.00000 0.00000
39 4PY 0.00249 0.00000 0.00000 -0.00891 -0.02643
40 4PZ 0.00062 0.00000 0.00000 0.01964 0.01419
41 5PX 0.00000 0.09302 -0.07889 0.00000 0.00000
42 5PY 0.02511 0.00000 0.00000 0.28346 0.52549
43 5PZ -0.00307 0.00000 0.00000 -0.36522 -0.40944
44 6D 0 -0.00909 0.00000 0.00000 -0.00189 -0.00955
45 6D+1 0.00000 -0.00585 0.00622 0.00000 0.00000
46 6D-1 0.00807 0.00000 0.00000 0.02383 0.03239
47 6D+2 -0.00017 0.00000 0.00000 0.00968 0.02464
48 6D-2 0.00000 0.00695 -0.00591 0.00000 0.00000
49 3 H 1S -0.01387 0.00000 0.00000 -0.08414 0.10563
50 2S -0.06878 0.00000 0.00000 0.42044 -0.48946
51 3S 0.00584 0.00000 0.00000 1.93680 -2.27417
52 4PX 0.00000 0.00348 0.00258 0.00000 0.00000
53 4PY -0.00249 0.00000 0.00000 -0.00891 0.02643
54 4PZ 0.00062 0.00000 0.00000 -0.01964 0.01419
55 5PX 0.00000 -0.09302 -0.07889 0.00000 0.00000
56 5PY -0.02511 0.00000 0.00000 0.28346 -0.52549
57 5PZ -0.00307 0.00000 0.00000 0.36522 -0.40944
58 6D 0 -0.00909 0.00000 0.00000 0.00189 -0.00955
59 6D+1 0.00000 0.00585 0.00622 0.00000 0.00000
60 6D-1 -0.00807 0.00000 0.00000 0.02383 -0.03239
61 6D+2 -0.00017 0.00000 0.00000 -0.00968 0.02464
62 6D-2 0.00000 0.00695 0.00591 0.00000 0.00000
21 22 23 24 25
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
Eigenvalues -- 0.68808 0.77429 0.96718 1.01101 1.03758
1 1 P 1S -0.01005 0.00000 0.00000 0.00000 0.00000
2 2S -0.11434 0.00000 0.00000 0.00000 0.00000
3 3S -0.44404 0.00000 0.00000 0.00000 0.00000
4 4S -0.17928 0.00000 0.00000 0.00000 0.00000
5 5S 2.47441 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03861
7 6PY 0.00000 0.05255 0.00000 0.06335 0.00000
8 6PZ 0.04893 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.28785
10 7PY 0.00000 -0.83452 0.00000 -0.15961 0.00000
11 7PZ -0.62039 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.01843
13 8PY 0.00000 0.03212 0.00000 -0.06322 0.00000
14 8PZ 0.01665 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.36782
16 9PY 0.00000 -0.46435 0.00000 -0.43458 0.00000
17 9PZ -1.00213 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.33718 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.74115
20 10D-1 0.00000 1.66385 0.00000 0.33556 0.00000
21 10D+2 -1.14489 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.75057 0.00000 0.00000
23 11D 0 0.03941 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.02722
25 11D-1 0.00000 0.06920 0.00000 0.08455 0.00000
26 11D+2 -0.06542 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.00810 0.00000 0.00000
28 12F 0 0.03096 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.06200
30 12F-1 0.00000 -0.08469 0.00000 -0.02632 0.00000
31 12F+2 0.07623 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 -0.07031 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.10611
34 12F-3 0.00000 0.02474 0.00000 -0.10081 0.00000
35 2 H 1S -0.02843 0.01344 0.00000 -0.01305 0.00000
36 2S -1.38744 1.62664 0.00000 0.50738 0.00000
37 3S -0.39921 -0.22881 0.00000 -0.20876 0.00000
38 4PX 0.00000 0.00000 -0.07084 0.00000 -0.07619
39 4PY 0.01200 -0.00134 0.00000 -0.04740 0.00000
40 4PZ 0.00204 0.01976 0.00000 -0.03906 0.00000
41 5PX 0.00000 0.00000 0.88291 0.00000 0.94132
42 5PY -0.00854 -0.23266 0.00000 0.68447 0.00000
43 5PZ -0.18795 -0.06529 0.00000 0.45948 0.00000
44 6D 0 -0.01258 0.00262 0.00000 -0.00233 0.00000
45 6D+1 0.00000 0.00000 0.00372 0.00000 0.00229
46 6D-1 0.02157 -0.02657 0.00000 0.00954 0.00000
47 6D+2 0.00752 -0.00971 0.00000 -0.01422 0.00000
48 6D-2 0.00000 0.00000 -0.00425 0.00000 -0.00055
49 3 H 1S -0.02843 -0.01344 0.00000 0.01305 0.00000
50 2S -1.38744 -1.62664 0.00000 -0.50738 0.00000
51 3S -0.39921 0.22881 0.00000 0.20876 0.00000
52 4PX 0.00000 0.00000 0.07084 0.00000 -0.07619
53 4PY -0.01200 -0.00134 0.00000 -0.04740 0.00000
54 4PZ 0.00204 -0.01976 0.00000 0.03906 0.00000
55 5PX 0.00000 0.00000 -0.88291 0.00000 0.94132
56 5PY 0.00854 -0.23266 0.00000 0.68447 0.00000
57 5PZ -0.18795 0.06529 0.00000 -0.45948 0.00000
58 6D 0 -0.01258 -0.00262 0.00000 0.00233 0.00000
59 6D+1 0.00000 0.00000 -0.00372 0.00000 0.00229
60 6D-1 -0.02157 -0.02657 0.00000 0.00954 0.00000
61 6D+2 0.00752 0.00971 0.00000 0.01422 0.00000
62 6D-2 0.00000 0.00000 -0.00425 0.00000 0.00055
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 1.08739 1.25035 1.33444 1.49383 1.50200
1 1 P 1S -0.01097 0.00000 0.04119 0.00000 -0.00227
2 2S -0.06563 0.00000 0.11524 0.00000 0.00106
3 3S -0.34728 0.00000 1.00905 0.00000 -0.04368
4 4S -0.05760 0.00000 -0.17814 0.00000 0.00687
5 5S 0.87857 0.00000 2.77698 0.00000 -0.25180
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.02402 0.00000 0.00000 0.00000
8 6PZ 0.05032 0.00000 0.00290 0.00000 0.00138
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -2.29569 0.00000 0.00000 0.00000
11 7PZ -0.19313 0.00000 -1.78798 0.00000 0.18976
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.19631 0.00000 0.00000 0.00000
14 8PZ -0.04041 0.00000 0.09184 0.00000 -0.02228
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -1.37060 0.00000 0.00000 0.00000
17 9PZ -0.75594 0.00000 -0.97675 0.00000 0.08446
18 10D 0 1.07994 0.00000 0.70533 0.00000 -0.82475
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 2.37831 0.00000 0.00000 0.00000
21 10D+2 0.37171 0.00000 -1.06623 0.00000 -0.31496
22 10D-2 0.00000 0.00000 0.00000 -0.83593 0.00000
23 11D 0 0.08514 0.00000 -0.14890 0.00000 1.05506
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.38865 0.00000 0.00000 0.00000
26 11D+2 -0.06949 0.00000 0.50610 0.00000 0.51903
27 11D-2 0.00000 0.00000 0.00000 1.21903 0.00000
28 12F 0 0.11283 0.00000 0.13757 0.00000 -0.21680
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 -0.22396 0.00000 0.00000 0.00000
31 12F+2 -0.05064 0.00000 -0.00328 0.00000 0.06370
32 12F-2 0.00000 0.00000 0.00000 -0.11008 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.00554 0.00000 0.00000 0.00000
35 2 H 1S 0.01463 0.05027 -0.09377 0.00000 0.00410
36 2S -0.42235 1.77994 -1.23857 0.00000 0.12270
37 3S -0.15021 1.44759 -1.17880 0.00000 0.08524
38 4PX 0.00000 0.00000 0.00000 0.02761 0.00000
39 4PY -0.05908 0.02350 -0.06655 0.00000 -0.01688
40 4PZ -0.06307 -0.04849 0.03302 0.00000 -0.02742
41 5PX 0.00000 0.00000 0.00000 0.00992 0.00000
42 5PY 0.64123 -0.98972 1.12661 0.00000 -0.11114
43 5PZ 0.80757 1.24951 -0.82057 0.00000 0.02451
44 6D 0 0.00848 0.00846 -0.01818 0.00000 -0.05138
45 6D+1 0.00000 0.00000 0.00000 0.03683 0.00000
46 6D-1 -0.00815 -0.05419 0.02162 0.00000 0.00514
47 6D+2 0.02090 -0.02629 0.02524 0.00000 -0.04228
48 6D-2 0.00000 0.00000 0.00000 -0.03122 0.00000
49 3 H 1S 0.01463 -0.05027 -0.09377 0.00000 0.00410
50 2S -0.42235 -1.77994 -1.23857 0.00000 0.12270
51 3S -0.15021 -1.44759 -1.17880 0.00000 0.08524
52 4PX 0.00000 0.00000 0.00000 -0.02761 0.00000
53 4PY 0.05908 0.02350 0.06655 0.00000 0.01688
54 4PZ -0.06307 0.04849 0.03302 0.00000 -0.02742
55 5PX 0.00000 0.00000 0.00000 -0.00992 0.00000
56 5PY -0.64123 -0.98972 -1.12661 0.00000 0.11114
57 5PZ 0.80757 -1.24951 -0.82057 0.00000 0.02451
58 6D 0 0.00848 -0.00846 -0.01818 0.00000 -0.05138
59 6D+1 0.00000 0.00000 0.00000 -0.03683 0.00000
60 6D-1 0.00815 -0.05419 -0.02162 0.00000 -0.00514
61 6D+2 0.02090 0.02629 0.02524 0.00000 -0.04228
62 6D-2 0.00000 0.00000 0.00000 -0.03122 0.00000
31 32 33 34 35
(B1)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.50219 1.56244 1.64577 1.69409 1.76882
1 1 P 1S 0.00000 0.00000 -0.03078 0.00000 0.01807
2 2S 0.00000 0.00000 0.04820 0.00000 -0.06300
3 3S 0.00000 0.00000 -0.57924 0.00000 0.25145
4 4S 0.00000 0.00000 -0.24520 0.00000 -0.03256
5 5S 0.00000 0.00000 -0.35716 0.00000 2.52324
6 6PX 0.00664 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.08969 0.00000
8 6PZ 0.00000 0.00000 -0.03966 0.00000 0.16657
9 7PX 0.06427 0.00140 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.43563 0.00000
11 7PZ 0.00000 0.00000 0.70887 0.00000 -0.84739
12 8PX -0.02692 -0.00074 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.16257 0.00000
14 8PZ 0.00000 0.00000 0.08909 0.00000 -0.33584
15 9PX -0.01643 -0.01066 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.78572 0.00000
17 9PZ 0.00000 0.00000 -0.07250 0.00000 -1.27653
18 10D 0 0.00000 0.00000 0.27586 0.00000 1.02162
19 10D+1 -0.84068 -0.02576 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.97849 0.00000
21 10D+2 0.00000 0.00000 -0.50563 0.00000 -0.28127
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.53689 0.00000 -0.24243
24 11D+1 1.21171 0.08596 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.23356 0.00000
26 11D+2 0.00000 0.00000 0.99863 0.00000 -0.19939
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00460 0.00000 -0.69472
29 12F+1 -0.14157 0.77970 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.08921 0.00000
31 12F+2 0.00000 0.00000 0.22522 0.00000 0.78987
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.07682 0.58653 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 1.05065 0.00000
35 2 H 1S 0.00000 0.00000 0.07640 -0.02588 -0.03332
36 2S 0.00000 0.00000 0.17195 0.84643 -1.20871
37 3S 0.00000 0.00000 0.26735 0.31958 -0.83919
38 4PX -0.02545 -0.00365 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00000 0.07715 -0.02267 -0.05476
40 4PZ 0.00000 0.00000 -0.06443 -0.01714 0.01008
41 5PX -0.02221 0.01956 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00000 -0.56155 0.07987 0.95567
43 5PZ 0.00000 0.00000 0.53717 0.48485 -0.16259
44 6D 0 0.00000 0.00000 -0.00650 -0.01052 0.02359
45 6D+1 -0.02627 -0.03948 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.01616 -0.03008 0.03413
47 6D+2 0.00000 0.00000 0.00116 0.01733 -0.00871
48 6D-2 0.03814 -0.03315 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.07640 0.02588 -0.03332
50 2S 0.00000 0.00000 0.17195 -0.84643 -1.20871
51 3S 0.00000 0.00000 0.26735 -0.31958 -0.83919
52 4PX -0.02545 -0.00365 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 -0.07715 -0.02267 0.05476
54 4PZ 0.00000 0.00000 -0.06443 0.01714 0.01008
55 5PX -0.02221 0.01956 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.56155 0.07987 -0.95567
57 5PZ 0.00000 0.00000 0.53717 -0.48485 -0.16259
58 6D 0 0.00000 0.00000 -0.00650 0.01052 0.02359
59 6D+1 -0.02627 -0.03948 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 -0.01616 -0.03008 -0.03413
61 6D+2 0.00000 0.00000 0.00116 -0.01733 -0.00871
62 6D-2 -0.03814 0.03315 0.00000 0.00000 0.00000
36 37 38 39 40
(B2)--V (B1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 1.77597 1.78096 1.85927 1.94648 1.96255
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.03026
2 2S 0.00000 0.00000 0.00000 0.00000 -0.16379
3 3S 0.00000 0.00000 0.00000 0.00000 0.36048
4 4S 0.00000 0.00000 0.00000 0.00000 0.17680
5 5S 0.00000 0.00000 0.00000 0.00000 2.52057
6 6PX 0.00000 0.09923 0.00000 0.00000 0.00000
7 6PY 0.05176 0.00000 0.00000 0.31644 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.10718
9 7PX 0.00000 0.01196 0.00000 0.00000 0.00000
10 7PY -0.32447 0.00000 0.00000 -0.87033 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.98160
12 8PX 0.00000 -0.20903 0.00000 0.00000 0.00000
13 8PY -0.14379 0.00000 0.00000 -0.74926 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.24323
15 9PX 0.00000 -0.32965 0.00000 0.00000 0.00000
16 9PY 0.15537 0.00000 0.00000 -1.03743 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.86115
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.28140
19 10D+1 0.00000 0.60968 0.00000 0.00000 0.00000
20 10D-1 -0.80114 0.00000 0.00000 1.29041 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 -1.08091
22 10D-2 0.00000 0.00000 -0.63318 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.28680
24 11D+1 0.00000 -0.25508 0.00000 0.00000 0.00000
25 11D-1 1.03980 0.00000 0.00000 0.53806 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.02653
27 11D-2 0.00000 0.00000 0.23515 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.88728
29 12F+1 0.00000 -0.64386 0.00000 0.00000 0.00000
30 12F-1 0.63246 0.00000 0.00000 -1.09883 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 1.03299
32 12F-2 0.00000 0.00000 1.17966 0.00000 0.00000
33 12F+3 0.00000 0.88419 0.00000 0.00000 0.00000
34 12F-3 0.02630 0.00000 0.00000 0.21055 0.00000
35 2 H 1S 0.15717 0.00000 0.00000 -0.06550 0.15877
36 2S -0.40703 0.00000 0.00000 1.72920 -1.70354
37 3S 0.28671 0.00000 0.00000 0.63284 -0.65739
38 4PX 0.00000 -0.04364 -0.05903 0.00000 0.00000
39 4PY 0.06497 0.00000 0.00000 0.08121 0.00737
40 4PZ -0.09931 0.00000 0.00000 -0.04101 0.06415
41 5PX 0.00000 0.61474 0.66087 0.00000 0.00000
42 5PY -0.28491 0.00000 0.00000 -1.02860 0.28500
43 5PZ 0.54280 0.00000 0.00000 0.64376 -1.08415
44 6D 0 -0.00879 0.00000 0.00000 0.00333 -0.02661
45 6D+1 0.00000 0.01192 0.00208 0.00000 0.00000
46 6D-1 0.02107 0.00000 0.00000 -0.00163 0.02190
47 6D+2 0.02823 0.00000 0.00000 -0.00992 0.02895
48 6D-2 0.00000 -0.00323 -0.01299 0.00000 0.00000
49 3 H 1S -0.15717 0.00000 0.00000 0.06550 0.15877
50 2S 0.40703 0.00000 0.00000 -1.72920 -1.70354
51 3S -0.28671 0.00000 0.00000 -0.63284 -0.65739
52 4PX 0.00000 -0.04364 0.05903 0.00000 0.00000
53 4PY 0.06497 0.00000 0.00000 0.08121 -0.00737
54 4PZ 0.09931 0.00000 0.00000 0.04101 0.06415
55 5PX 0.00000 0.61474 -0.66087 0.00000 0.00000
56 5PY -0.28491 0.00000 0.00000 -1.02860 -0.28500
57 5PZ -0.54280 0.00000 0.00000 -0.64376 -1.08415
58 6D 0 0.00879 0.00000 0.00000 -0.00333 -0.02661
59 6D+1 0.00000 0.01192 -0.00208 0.00000 0.00000
60 6D-1 0.02107 0.00000 0.00000 -0.00163 -0.02190
61 6D+2 -0.02823 0.00000 0.00000 0.00992 0.02895
62 6D-2 0.00000 0.00323 -0.01299 0.00000 0.00000
41 42 43 44 45
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.23013 2.37754 2.68043 2.80150 2.94459
1 1 P 1S 0.00000 -0.03349 0.00000 -0.01340 0.00000
2 2S 0.00000 0.56775 0.00000 0.43308 0.00000
3 3S 0.00000 0.19199 0.00000 0.36424 0.00000
4 4S 0.00000 -0.78703 0.00000 -0.61159 0.00000
5 5S 0.00000 -2.38565 0.00000 -1.79899 0.00000
6 6PX -0.70774 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.58846 0.00000 -0.42848
8 6PZ 0.00000 0.66624 0.00000 0.07342 0.00000
9 7PX -1.81747 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 3.61190 0.00000 -3.43171
11 7PZ 0.00000 3.03915 0.00000 0.91253 0.00000
12 8PX 1.86150 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -1.69114 0.00000 1.21311
14 8PZ 0.00000 -1.83058 0.00000 -0.17916 0.00000
15 9PX 0.55174 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.31642 0.00000 -0.48392
17 9PZ 0.00000 0.20073 0.00000 0.73993 0.00000
18 10D 0 0.00000 -0.53204 0.00000 -0.50669 0.00000
19 10D+1 0.18087 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -1.77876 0.00000 1.90699
21 10D+2 0.00000 0.52199 0.00000 0.32408 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.04447 0.00000 0.09965 0.00000
24 11D+1 -0.03937 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.54156 0.00000 0.44763
26 11D+2 0.00000 0.20200 0.00000 0.01821 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.04522 0.00000 0.17121 0.00000
29 12F+1 -0.10775 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.95564 0.00000 -0.45307
31 12F+2 0.00000 -0.62115 0.00000 0.10314 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.15266 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.50054 0.00000 0.29523
35 2 H 1S 0.00000 0.05719 -0.46546 -1.09073 -1.01471
36 2S 0.00000 1.42854 -1.82390 1.93762 3.48852
37 3S 0.00000 0.55312 -0.62774 0.14440 -0.02535
38 4PX -0.02252 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 -0.00936 -0.06830 0.00991 -0.00890
40 4PZ 0.00000 0.01384 0.02505 0.02970 -0.02285
41 5PX 0.22402 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 -0.74182 0.93577 -0.51263 -0.92121
43 5PZ 0.00000 0.45306 -0.93523 0.14754 1.09435
44 6D 0 0.00000 0.03105 -0.08229 0.01301 -0.03596
45 6D+1 0.00433 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.14397 0.15591 0.10723 0.05879
47 6D+2 0.00000 -0.04430 0.12036 0.07022 0.01142
48 6D-2 0.00415 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.05719 0.46546 -1.09073 1.01471
50 2S 0.00000 1.42854 1.82390 1.93762 -3.48852
51 3S 0.00000 0.55312 0.62774 0.14440 0.02535
52 4PX -0.02252 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00936 -0.06830 -0.00991 -0.00890
54 4PZ 0.00000 0.01384 -0.02505 0.02970 0.02285
55 5PX 0.22402 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.74182 0.93577 0.51263 -0.92121
57 5PZ 0.00000 0.45306 0.93523 0.14754 -1.09435
58 6D 0 0.00000 0.03105 0.08229 0.01301 0.03596
59 6D+1 0.00433 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.14397 0.15591 -0.10723 0.05879
61 6D+2 0.00000 -0.04430 -0.12036 0.07022 -0.01142
62 6D-2 -0.00415 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 3.47045 3.53046 3.53262 3.65472 3.84158
1 1 P 1S 0.00000 -0.00204 0.00000 0.00000 0.01414
2 2S 0.00000 -0.29427 0.00000 0.00000 1.88597
3 3S 0.00000 -0.49032 0.00000 0.00000 3.19282
4 4S 0.00000 0.39280 0.00000 0.00000 -2.74673
5 5S 0.00000 0.64569 0.00000 0.00000 0.48542
6 6PX 0.00000 0.00000 0.00000 -0.00134 0.00000
7 6PY 0.00000 0.00000 -0.06341 0.00000 0.00000
8 6PZ 0.00000 0.00129 0.00000 0.00000 -0.30184
9 7PX 0.00000 0.00000 0.00000 -0.07399 0.00000
10 7PY 0.00000 0.00000 -0.53079 0.00000 0.00000
11 7PZ 0.00000 0.00496 0.00000 0.00000 -1.83378
12 8PX 0.00000 0.00000 0.00000 0.01834 0.00000
13 8PY 0.00000 0.00000 0.19771 0.00000 0.00000
14 8PZ 0.00000 -0.01696 0.00000 0.00000 0.81192
15 9PX 0.00000 0.00000 0.00000 0.03837 0.00000
16 9PY 0.00000 0.00000 -0.03079 0.00000 0.00000
17 9PZ 0.00000 -0.27728 0.00000 0.00000 -0.30151
18 10D 0 0.00000 0.19293 0.00000 0.00000 0.38167
19 10D+1 0.00000 0.00000 0.00000 -0.12333 0.00000
20 10D-1 0.00000 0.00000 0.34565 0.00000 0.00000
21 10D+2 0.00000 -0.17102 0.00000 0.00000 -0.54889
22 10D-2 -0.12661 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.09977 0.00000 0.00000 -0.07074
24 11D+1 0.00000 0.00000 0.00000 0.07517 0.00000
25 11D-1 0.00000 0.00000 0.00544 0.00000 0.00000
26 11D+2 0.00000 -0.00177 0.00000 0.00000 -0.01224
27 11D-2 0.05338 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.18809 0.00000 0.00000 0.08263
29 12F+1 0.00000 0.00000 0.00000 0.23931 0.00000
30 12F-1 0.00000 0.00000 -0.01457 0.00000 0.00000
31 12F+2 0.00000 0.11869 0.00000 0.00000 0.30011
32 12F-2 -0.03532 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.24596 0.00000
34 12F-3 0.00000 0.00000 -0.07528 0.00000 0.00000
35 2 H 1S 0.00000 -0.03314 -0.03761 0.00000 0.12766
36 2S 0.00000 -0.08801 0.35921 0.00000 -1.40032
37 3S 0.00000 -0.19823 0.05728 0.00000 -0.24853
38 4PX -0.02185 0.00000 0.00000 0.04215 0.00000
39 4PY 0.00000 -0.14781 0.24902 0.00000 -0.40146
40 4PZ 0.00000 -0.06522 0.15103 0.00000 0.26434
41 5PX 0.02862 0.00000 0.00000 -0.02499 0.00000
42 5PY 0.00000 0.12145 -0.22675 0.00000 0.82921
43 5PZ 0.00000 0.05099 0.06771 0.00000 -0.66137
44 6D 0 0.00000 -0.41115 -0.04775 0.00000 -0.01956
45 6D+1 0.44155 0.00000 0.00000 0.61810 0.00000
46 6D-1 0.00000 -0.31245 -0.31368 0.00000 -0.24564
47 6D+2 0.00000 0.47530 0.59342 0.00000 -0.15365
48 6D-2 0.55814 0.00000 0.00000 0.39544 0.00000
49 3 H 1S 0.00000 -0.03314 0.03761 0.00000 0.12766
50 2S 0.00000 -0.08801 -0.35921 0.00000 -1.40032
51 3S 0.00000 -0.19823 -0.05728 0.00000 -0.24853
52 4PX 0.02185 0.00000 0.00000 0.04215 0.00000
53 4PY 0.00000 0.14781 0.24902 0.00000 0.40146
54 4PZ 0.00000 -0.06522 -0.15103 0.00000 0.26434
55 5PX -0.02862 0.00000 0.00000 -0.02499 0.00000
56 5PY 0.00000 -0.12145 -0.22675 0.00000 -0.82921
57 5PZ 0.00000 0.05099 -0.06771 0.00000 -0.66137
58 6D 0 0.00000 -0.41115 0.04775 0.00000 -0.01956
59 6D+1 -0.44155 0.00000 0.00000 0.61810 0.00000
60 6D-1 0.00000 0.31245 -0.31368 0.00000 0.24564
61 6D+2 0.00000 0.47530 -0.59342 0.00000 -0.15365
62 6D-2 0.55814 0.00000 0.00000 -0.39544 0.00000
51 52 53 54 55
(B2)--V (B1)--V (A2)--V (A1)--V (A2)--V
Eigenvalues -- 3.85578 3.89314 3.91570 4.01919 4.22013
1 1 P 1S 0.00000 0.00000 0.00000 0.00185 0.00000
2 2S 0.00000 0.00000 0.00000 0.27208 0.00000
3 3S 0.00000 0.00000 0.00000 0.45042 0.00000
4 4S 0.00000 0.00000 0.00000 -0.37144 0.00000
5 5S 0.00000 0.00000 0.00000 -0.42791 0.00000
6 6PX 0.00000 -0.03614 0.00000 0.00000 0.00000
7 6PY 0.03168 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.04061 0.00000
9 7PX 0.00000 -0.35172 0.00000 0.00000 0.00000
10 7PY 0.15394 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.12871 0.00000
12 8PX 0.00000 0.16497 0.00000 0.00000 0.00000
13 8PY -0.03072 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.13085 0.00000
15 9PX 0.00000 0.19055 0.00000 0.00000 0.00000
16 9PY 0.38756 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.31650 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.23836 0.00000
19 10D+1 0.00000 0.00177 0.00000 0.00000 0.00000
20 10D-1 -0.48096 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.12061 0.00000
22 10D-2 0.00000 0.00000 -0.01573 0.00000 -0.43376
23 11D 0 0.00000 0.00000 0.00000 0.10962 0.00000
24 11D+1 0.00000 0.20607 0.00000 0.00000 0.00000
25 11D-1 0.02954 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.05449 0.00000
27 11D-2 0.00000 0.00000 -0.19675 0.00000 -0.18983
28 12F 0 0.00000 0.00000 0.00000 -0.11956 0.00000
29 12F+1 0.00000 -0.21029 0.00000 0.00000 0.00000
30 12F-1 0.50403 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.03536 0.00000
32 12F-2 0.00000 0.00000 0.38571 0.00000 0.55347
33 12F+3 0.00000 0.19959 0.00000 0.00000 0.00000
34 12F-3 0.22884 0.00000 0.00000 0.00000 0.00000
35 2 H 1S -0.05672 0.00000 0.00000 0.01841 0.00000
36 2S -0.36317 0.00000 0.00000 -0.00148 0.00000
37 3S -0.25410 0.00000 0.00000 0.14283 0.00000
38 4PX 0.00000 0.69654 0.73797 0.00000 -0.55615
39 4PY 0.18317 0.00000 0.00000 0.62019 0.00000
40 4PZ 0.42264 0.00000 0.00000 0.62791 0.00000
41 5PX 0.00000 -0.26547 -0.25747 0.00000 0.73498
42 5PY 0.15679 0.00000 0.00000 -0.37977 0.00000
43 5PZ -0.25543 0.00000 0.00000 -0.41637 0.00000
44 6D 0 0.64611 0.00000 0.00000 0.01176 0.00000
45 6D+1 0.00000 0.24694 0.35970 0.00000 0.55198
46 6D-1 0.18352 0.00000 0.00000 -0.14136 0.00000
47 6D+2 0.02934 0.00000 0.00000 0.12860 0.00000
48 6D-2 0.00000 -0.42375 -0.27456 0.00000 -0.45737
49 3 H 1S 0.05672 0.00000 0.00000 0.01841 0.00000
50 2S 0.36317 0.00000 0.00000 -0.00148 0.00000
51 3S 0.25410 0.00000 0.00000 0.14283 0.00000
52 4PX 0.00000 0.69654 -0.73797 0.00000 0.55615
53 4PY 0.18317 0.00000 0.00000 -0.62019 0.00000
54 4PZ -0.42264 0.00000 0.00000 0.62791 0.00000
55 5PX 0.00000 -0.26547 0.25747 0.00000 -0.73498
56 5PY 0.15679 0.00000 0.00000 0.37977 0.00000
57 5PZ 0.25543 0.00000 0.00000 -0.41637 0.00000
58 6D 0 -0.64611 0.00000 0.00000 0.01176 0.00000
59 6D+1 0.00000 0.24694 -0.35970 0.00000 -0.55198
60 6D-1 0.18352 0.00000 0.00000 0.14136 0.00000
61 6D+2 -0.02934 0.00000 0.00000 0.12860 0.00000
62 6D-2 0.00000 0.42375 -0.27456 0.00000 -0.45737
56 57 58 59 60
(B2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 4.24754 4.26131 4.42592 4.47255 4.47315
1 1 P 1S 0.00000 0.00000 -0.00576 -0.00379 0.00000
2 2S 0.00000 0.00000 -0.94013 0.02909 0.00000
3 3S 0.00000 0.00000 -1.40016 -0.04569 0.00000
4 4S 0.00000 0.00000 1.58191 -0.09427 0.00000
5 5S 0.00000 0.00000 1.04174 0.44266 0.00000
6 6PX 0.00000 -0.03728 0.00000 0.00000 0.00000
7 6PY 0.03626 0.00000 0.00000 0.00000 0.03098
8 6PZ 0.00000 0.00000 0.11808 -0.09666 0.00000
9 7PX 0.00000 -0.58093 0.00000 0.00000 0.00000
10 7PY 0.40390 0.00000 0.00000 0.00000 0.75612
11 7PZ 0.00000 0.00000 0.50177 -0.75803 0.00000
12 8PX 0.00000 0.17813 0.00000 0.00000 0.00000
13 8PY -0.09877 0.00000 0.00000 0.00000 -0.27433
14 8PZ 0.00000 0.00000 -0.50016 0.35147 0.00000
15 9PX 0.00000 -0.11980 0.00000 0.00000 0.00000
16 9PY 0.28996 0.00000 0.00000 0.00000 -0.11103
17 9PZ 0.00000 0.00000 -0.32505 -0.25244 0.00000
18 10D 0 0.00000 0.00000 -0.05181 0.81625 0.00000
19 10D+1 0.00000 0.45463 0.00000 0.00000 0.00000
20 10D-1 -0.17995 0.00000 0.00000 0.00000 -0.43302
21 10D+2 0.00000 0.00000 0.15423 0.27102 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00468 0.24038 0.00000
24 11D+1 0.00000 0.16104 0.00000 0.00000 0.00000
25 11D-1 0.09902 0.00000 0.00000 0.00000 -0.38123
26 11D+2 0.00000 0.00000 0.06294 0.22191 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -0.14350 -0.72273 0.00000
29 12F+1 0.00000 -0.28319 0.00000 0.00000 0.00000
30 12F-1 -0.32486 0.00000 0.00000 0.00000 0.50871
31 12F+2 0.00000 0.00000 -0.42290 -0.24996 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.31493 0.00000 0.00000 0.00000
34 12F-3 -0.14694 0.00000 0.00000 0.00000 -0.19183
35 2 H 1S 0.05685 0.00000 0.14299 0.10631 -0.10148
36 2S -0.17063 0.00000 0.30622 -0.26390 -0.68370
37 3S -0.17470 0.00000 -0.50959 -0.10303 0.38773
38 4PX 0.00000 -0.62139 0.00000 0.00000 0.00000
39 4PY 0.34555 0.00000 -0.56352 -0.17589 0.87227
40 4PZ 0.70222 0.00000 0.67086 -0.12282 -0.47977
41 5PX 0.00000 0.79146 0.00000 0.00000 0.00000
42 5PY -0.35790 0.00000 0.36209 0.61191 -0.38065
43 5PZ -0.66914 0.00000 -0.36733 0.54764 0.12487
44 6D 0 -0.43445 0.00000 0.02466 0.73359 0.01863
45 6D+1 0.00000 0.39253 0.00000 0.00000 0.00000
46 6D-1 0.00157 0.00000 0.28129 -0.18895 0.16123
47 6D+2 -0.26932 0.00000 0.10661 0.48658 -0.06058
48 6D-2 0.00000 -0.55264 0.00000 0.00000 0.00000
49 3 H 1S -0.05685 0.00000 0.14299 0.10631 0.10148
50 2S 0.17063 0.00000 0.30622 -0.26390 0.68370
51 3S 0.17470 0.00000 -0.50959 -0.10303 -0.38773
52 4PX 0.00000 -0.62139 0.00000 0.00000 0.00000
53 4PY 0.34555 0.00000 0.56352 0.17589 0.87227
54 4PZ -0.70222 0.00000 0.67086 -0.12282 0.47977
55 5PX 0.00000 0.79146 0.00000 0.00000 0.00000
56 5PY -0.35790 0.00000 -0.36209 -0.61191 -0.38065
57 5PZ 0.66914 0.00000 -0.36733 0.54764 -0.12487
58 6D 0 0.43445 0.00000 0.02466 0.73359 -0.01863
59 6D+1 0.00000 0.39253 0.00000 0.00000 0.00000
60 6D-1 0.00157 0.00000 -0.28129 0.18895 0.16123
61 6D+2 0.26932 0.00000 0.10661 0.48658 0.06058
62 6D-2 0.00000 0.55264 0.00000 0.00000 0.00000
61 62
(B2)--V (A1)--V
Eigenvalues -- 5.01862 5.59507
1 1 P 1S 0.00000 0.11569
2 2S 0.00000 2.58276
3 3S 0.00000 6.48200
4 4S 0.00000 -3.49287
5 5S 0.00000 1.91404
6 6PX 0.00000 0.00000
7 6PY 0.00605 0.00000
8 6PZ 0.00000 -0.16474
9 7PX 0.00000 0.00000
10 7PY 3.27799 0.00000
11 7PZ 0.00000 -4.72255
12 8PX 0.00000 0.00000
13 8PY -0.00766 0.00000
14 8PZ 0.00000 0.53405
15 9PX 0.00000 0.00000
16 9PY 0.64900 0.00000
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48 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
49 3 H 1S 0.00166 0.00000 0.00000 0.00104 -0.00333
50 2S 0.00278 0.00000 0.00000 0.00167 -0.00436
51 3S 0.00118 0.00000 0.00000 0.00102 -0.00707
52 4PX 0.00000 0.00000 0.00003 0.00000 0.00000
53 4PY 0.00011 0.00000 0.00000 0.00003 0.00039
54 4PZ 0.00006 0.00000 0.00000 0.00005 -0.00038
55 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
56 5PY 0.00018 0.00000 0.00000 0.00000 0.00163
57 5PZ 0.00009 0.00000 0.00000 0.00007 -0.00045
58 6D 0 0.00000 0.00000 0.00000 0.00001 -0.00019
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
60 6D-1 0.00004 0.00000 0.00000 0.00001 0.00023
61 6D+2 -0.00003 0.00000 0.00000 0.00000 -0.00028
62 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
36 37 38 39 40
36 2S 0.08826
37 3S 0.04695 0.02704
38 4PX 0.00000 0.00000 0.00003
39 4PY -0.00242 -0.00116 0.00000 0.00008
40 4PZ 0.00230 0.00113 0.00000 -0.00006 0.00008
41 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
42 5PY -0.00273 -0.00113 0.00000 0.00011 -0.00006
43 5PZ 0.00300 0.00134 0.00000 -0.00009 0.00011
44 6D 0 0.00021 0.00011 0.00000 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
46 6D-1 -0.00065 -0.00027 0.00000 0.00002 -0.00002
47 6D+2 -0.00029 -0.00011 0.00000 0.00001 -0.00001
48 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
49 3 H 1S -0.00436 -0.00707 0.00000 -0.00039 -0.00038
50 2S -0.00498 -0.00979 0.00000 -0.00068 -0.00064
51 3S -0.00979 -0.00749 0.00000 -0.00010 -0.00067
52 4PX 0.00000 0.00000 0.00003 0.00000 0.00000
53 4PY 0.00068 0.00010 0.00000 -0.00004 0.00001
54 4PZ -0.00064 -0.00067 0.00000 -0.00001 -0.00002
55 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
56 5PY 0.00272 0.00113 0.00000 -0.00010 0.00006
57 5PZ -0.00080 -0.00097 0.00000 -0.00002 -0.00001
58 6D 0 -0.00032 -0.00021 0.00000 0.00001 -0.00001
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
60 6D-1 0.00038 0.00011 0.00000 -0.00002 0.00001
61 6D+2 -0.00047 -0.00022 0.00000 0.00002 -0.00001
62 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00017
42 5PY 0.00000 0.00018
43 5PZ 0.00000 -0.00009 0.00017
44 6D 0 0.00000 0.00000 0.00001 0.00000
45 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00004 -0.00003 0.00000 0.00000
47 6D+2 0.00000 0.00003 -0.00001 0.00000 0.00000
48 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00163 -0.00045 -0.00019 0.00000
50 2S 0.00000 -0.00272 -0.00080 -0.00032 0.00000
51 3S 0.00000 -0.00113 -0.00097 -0.00021 0.00000
52 4PX 0.00007 0.00000 0.00000 0.00000 0.00001
53 4PY 0.00000 -0.00010 0.00002 -0.00001 0.00000
54 4PZ 0.00000 -0.00006 -0.00001 -0.00001 0.00000
55 5PX 0.00017 0.00000 0.00000 0.00000 0.00002
56 5PY 0.00000 -0.00018 0.00009 0.00000 0.00000
57 5PZ 0.00000 -0.00009 0.00001 -0.00001 0.00000
58 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
59 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00004 0.00002 0.00000 0.00000
61 6D+2 0.00000 0.00003 -0.00001 0.00000 0.00000
62 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S -0.00023 -0.00028 0.00000 0.03271
50 2S -0.00038 -0.00047 0.00000 0.05361 0.08826
51 3S -0.00011 -0.00022 0.00000 0.02821 0.04695
52 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
53 4PY -0.00002 -0.00002 0.00000 0.00148 0.00242
54 4PZ -0.00001 -0.00001 0.00000 0.00145 0.00230
55 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
56 5PY -0.00004 -0.00003 0.00000 0.00164 0.00273
57 5PZ -0.00002 -0.00001 0.00000 0.00192 0.00300
58 6D 0 0.00000 0.00000 0.00000 0.00014 0.00021
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 -0.00001 0.00000 0.00040 0.00065
61 6D+2 0.00001 0.00000 0.00000 -0.00017 -0.00029
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.02704
52 4PX 0.00000 0.00003
53 4PY 0.00116 0.00000 0.00008
54 4PZ 0.00113 0.00000 0.00006 0.00008
55 5PX 0.00000 0.00007 0.00000 0.00000 0.00017
56 5PY 0.00113 0.00000 0.00011 0.00006 0.00000
57 5PZ 0.00134 0.00000 0.00009 0.00011 0.00000
58 6D 0 0.00011 0.00000 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00001 0.00000 0.00000 0.00002
60 6D-1 0.00027 0.00000 0.00002 0.00002 0.00000
61 6D+2 -0.00011 0.00000 -0.00001 -0.00001 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00002
56 57 58 59 60
56 5PY 0.00018
57 5PZ 0.00009 0.00017
58 6D 0 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00004 0.00003 0.00000 0.00000 0.00001
61 6D+2 -0.00003 -0.00001 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08141
2 2S -0.29363 1.06246
3 3S 0.04348 -0.16513 0.32016
4 4S -0.01314 0.04349 0.03699 0.00842
5 5S 0.02608 -0.10198 0.21596 0.02761 0.17835
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00322 0.01445 -0.02448 -0.00769 -0.04987
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00735 -0.03064 0.06917 0.01276 0.11683
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00276 -0.01060 0.01985 0.00338 0.03451
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00774 -0.03075 0.06395 0.01021 0.08555
18 10D 0 -0.00022 0.00103 -0.00244 -0.00055 -0.00566
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00020 -0.00102 0.00290 0.00072 0.00759
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00013 -0.00042 0.00011 -0.00020 -0.00303
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00036 0.00124 -0.00212 0.00009 0.00374
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00010 -0.00035 0.00071 0.00003 -0.00033
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00043 -0.00152 0.00273 0.00016 -0.00047
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00304 -0.01125 0.02284 0.00137 -0.00522
36 2S 0.00346 -0.01292 0.02846 0.00115 -0.01648
37 3S -0.00074 0.00340 -0.00837 -0.00214 -0.02330
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00026 0.00095 -0.00197 -0.00015 -0.00007
40 4PZ 0.00033 -0.00125 0.00259 0.00027 0.00120
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00022 0.00096 -0.00305 -0.00025 0.00017
43 5PZ 0.00050 -0.00202 0.00506 0.00059 0.00283
44 6D 0 0.00005 -0.00020 0.00036 0.00005 0.00033
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00011 0.00040 -0.00091 -0.00008 -0.00022
47 6D+2 -0.00003 0.00011 -0.00033 -0.00002 0.00009
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00304 -0.01125 0.02284 0.00137 -0.00522
50 2S 0.00346 -0.01292 0.02846 0.00115 -0.01648
51 3S -0.00074 0.00340 -0.00837 -0.00214 -0.02330
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00026 -0.00095 0.00197 0.00015 0.00007
54 4PZ 0.00033 -0.00125 0.00259 0.00027 0.00120
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00022 -0.00096 0.00305 0.00025 -0.00017
57 5PZ 0.00050 -0.00202 0.00506 0.00059 0.00283
58 6D 0 0.00005 -0.00020 0.00036 0.00005 0.00033
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00011 -0.00040 0.00091 0.00008 0.00022
61 6D+2 -0.00003 0.00011 -0.00033 -0.00002 0.00009
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.92271
7 6PY 0.00000 0.94952
8 6PZ 0.00000 0.00000 0.95957
9 7PX -0.00380 0.00000 0.00000 0.00002
10 7PY 0.00000 -0.06306 0.00000 0.00000 0.13001
11 7PZ 0.00000 0.00000 -0.08039 0.00000 0.00000
12 8PX 0.07491 0.00000 0.00000 -0.00031 0.00000
13 8PY 0.00000 0.05878 0.00000 0.00000 0.03520
14 8PZ 0.00000 0.00000 0.05055 0.00000 0.00000
15 9PX 0.00167 0.00000 0.00000 -0.00001 0.00000
16 9PY 0.00000 -0.02172 0.00000 0.00000 0.05050
17 9PZ 0.00000 0.00000 -0.04696 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00524 0.00000 0.00000
19 10D+1 0.00065 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.01344 0.00000 0.00000 -0.02727
21 10D+2 0.00000 0.00000 -0.00598 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00214 0.00000 0.00000
24 11D+1 -0.00080 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.01045 0.00000 0.00000 -0.02552
26 11D+2 0.00000 0.00000 -0.00502 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00057 0.00000 0.00000
29 12F+1 -0.00011 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 -0.00270 0.00000 0.00000 0.00595
31 12F+2 0.00000 0.00000 0.00208 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00006 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00131 0.00000 0.00000 -0.00280
35 2 H 1S 0.00000 -0.02148 0.01866 0.00000 0.04840
36 2S 0.00000 -0.03416 0.03282 0.00000 0.07784
37 3S 0.00000 -0.02176 0.01867 0.00000 0.04738
38 4PX 0.00003 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 0.00072 -0.00116 0.00000 -0.00146
40 4PZ 0.00000 -0.00115 0.00038 0.00000 0.00246
41 5PX 0.00029 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00001 -0.00151 0.00000 -0.00001
43 5PZ 0.00000 -0.00118 0.00020 0.00000 0.00317
44 6D 0 0.00000 -0.00027 -0.00011 0.00000 0.00044
45 6D+1 -0.00003 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00037 -0.00047 0.00000 -0.00023
47 6D+2 0.00000 0.00009 -0.00037 0.00000 0.00015
48 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.02148 0.01866 0.00000 -0.04840
50 2S 0.00000 0.03416 0.03282 0.00000 -0.07784
51 3S 0.00000 0.02176 0.01867 0.00000 -0.04738
52 4PX 0.00003 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00072 0.00116 0.00000 -0.00146
54 4PZ 0.00000 0.00115 0.00038 0.00000 -0.00246
55 5PX 0.00029 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00001 0.00151 0.00000 -0.00001
57 5PZ 0.00000 0.00118 0.00020 0.00000 -0.00317
58 6D 0 0.00000 0.00027 -0.00011 0.00000 -0.00044
59 6D+1 -0.00003 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00037 0.00047 0.00000 -0.00023
61 6D+2 0.00000 -0.00009 -0.00037 0.00000 -0.00015
62 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.16591
12 8PX 0.00000 0.00608
13 8PY 0.00000 0.00000 0.01579
14 8PZ 0.04949 0.00000 0.00000 0.02081
15 9PX 0.00000 0.00014 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.01390 0.00000 0.00000
17 9PZ 0.10506 0.00000 0.00000 0.03156 0.00000
18 10D 0 -0.00917 0.00000 0.00000 -0.00268 0.00000
19 10D+1 0.00000 0.00005 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.00737 0.00000 0.00000
21 10D+2 0.01274 0.00000 0.00000 0.00383 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00664 0.00000 0.00000 -0.00208 0.00000
24 11D+1 0.00000 -0.00007 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.00707 0.00000 0.00000
26 11D+2 0.01067 0.00000 0.00000 0.00323 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00158 0.00000 0.00000 -0.00050 0.00000
29 12F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00163 0.00000 0.00000
31 12F+2 -0.00439 0.00000 0.00000 -0.00134 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00076 0.00000 0.00000
35 2 H 1S -0.03945 0.00000 0.01327 -0.01201 0.00000
36 2S -0.07066 0.00000 0.02137 -0.02150 0.00000
37 3S -0.03979 0.00000 0.01293 -0.01196 0.00000
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00228 0.00000 -0.00039 0.00069 0.00000
40 4PZ -0.00063 0.00000 0.00067 -0.00020 0.00000
41 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
42 5PY 0.00415 0.00000 0.00000 0.00130 0.00000
43 5PZ -0.00018 0.00000 0.00089 -0.00007 0.00000
44 6D 0 0.00025 0.00000 0.00012 0.00008 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00065 0.00000 -0.00004 0.00019 0.00000
47 6D+2 0.00062 0.00000 0.00005 0.00018 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.03945 0.00000 -0.01327 -0.01201 0.00000
50 2S -0.07066 0.00000 -0.02137 -0.02150 0.00000
51 3S -0.03979 0.00000 -0.01293 -0.01196 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00228 0.00000 -0.00039 -0.00069 0.00000
54 4PZ -0.00063 0.00000 -0.00067 -0.00020 0.00000
55 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
56 5PY -0.00415 0.00000 0.00000 -0.00130 0.00000
57 5PZ -0.00018 0.00000 -0.00089 -0.00007 0.00000
58 6D 0 0.00025 0.00000 -0.00012 0.00008 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00065 0.00000 -0.00004 -0.00019 0.00000
61 6D+2 0.00062 0.00000 -0.00005 0.00018 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.01963
17 9PZ 0.00000 0.06794
18 10D 0 0.00000 -0.00571 0.00051
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.01059 0.00000 0.00000 0.00000 0.00572
21 10D+2 0.00000 0.00790 -0.00072 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00401 0.00038 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.00992 0.00000 0.00000 0.00000 0.00535
26 11D+2 0.00000 0.00630 -0.00062 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.00091 0.00009 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00231 0.00000 0.00000 0.00000 -0.00125
31 12F+2 0.00000 -0.00246 0.00026 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00109 0.00000 0.00000 0.00000 0.00059
35 2 H 1S 0.01881 -0.02228 0.00237 0.00000 -0.01015
36 2S 0.03025 -0.04076 0.00418 0.00000 -0.01633
37 3S 0.01841 -0.02463 0.00224 0.00000 -0.00994
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00057 0.00124 -0.00014 0.00000 0.00031
40 4PZ 0.00095 -0.00020 0.00005 0.00000 -0.00052
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00000 0.00230 -0.00025 0.00000 0.00000
43 5PZ 0.00123 0.00024 0.00003 0.00000 -0.00067
44 6D 0 0.00017 0.00018 -0.00001 0.00000 -0.00009
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00009 0.00033 -0.00004 0.00000 0.00005
47 6D+2 0.00006 0.00035 -0.00004 0.00000 -0.00003
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.01881 -0.02228 0.00237 0.00000 0.01015
50 2S -0.03025 -0.04076 0.00418 0.00000 0.01633
51 3S -0.01841 -0.02463 0.00224 0.00000 0.00994
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00057 -0.00124 0.00014 0.00000 0.00031
54 4PZ -0.00095 -0.00020 0.00005 0.00000 0.00052
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00230 0.00025 0.00000 0.00000
57 5PZ -0.00123 0.00024 0.00003 0.00000 0.00067
58 6D 0 -0.00017 0.00018 -0.00001 0.00000 0.00009
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00009 -0.00033 0.00004 0.00000 0.00005
61 6D+2 -0.00006 0.00035 -0.00004 0.00000 0.00003
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00100
22 10D-2 0.00000 0.00000
23 11D 0 -0.00053 0.00000 0.00030
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00501
26 11D+2 0.00087 0.00000 -0.00049 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00013 0.00000 0.00008 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00117
31 12F+2 -0.00037 0.00000 0.00022 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00055
35 2 H 1S -0.00336 0.00000 0.00197 0.00000 -0.00950
36 2S -0.00591 0.00000 0.00341 0.00000 -0.01529
37 3S -0.00312 0.00000 0.00168 0.00000 -0.00930
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00020 0.00000 -0.00012 0.00000 0.00029
40 4PZ -0.00007 0.00000 0.00005 0.00000 -0.00048
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00036 0.00000 -0.00021 0.00000 0.00000
43 5PZ -0.00006 0.00000 0.00006 0.00000 -0.00062
44 6D 0 0.00002 0.00000 -0.00001 0.00000 -0.00009
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00006 0.00000 -0.00004 0.00000 0.00005
47 6D+2 0.00005 0.00000 -0.00003 0.00000 -0.00003
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00336 0.00000 0.00197 0.00000 0.00950
50 2S -0.00591 0.00000 0.00341 0.00000 0.01529
51 3S -0.00312 0.00000 0.00168 0.00000 0.00930
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00020 0.00000 0.00012 0.00000 0.00029
54 4PZ -0.00007 0.00000 0.00005 0.00000 0.00048
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00036 0.00000 0.00021 0.00000 0.00000
57 5PZ -0.00006 0.00000 0.00006 0.00000 0.00062
58 6D 0 0.00002 0.00000 -0.00001 0.00000 0.00009
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00006 0.00000 0.00004 0.00000 0.00005
61 6D+2 0.00005 0.00000 -0.00003 0.00000 0.00003
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00083
27 11D-2 0.00000 0.00000
28 12F 0 -0.00013 0.00000 0.00002
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00027
31 12F+2 -0.00038 0.00000 0.00006 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00013
35 2 H 1S -0.00342 0.00000 0.00056 0.00000 0.00222
36 2S -0.00585 0.00000 0.00095 0.00000 0.00356
37 3S -0.00274 0.00000 0.00042 0.00000 0.00217
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00021 0.00000 -0.00004 0.00000 -0.00007
40 4PZ -0.00010 0.00000 0.00002 0.00000 0.00011
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00037 0.00000 -0.00006 0.00000 0.00000
43 5PZ -0.00013 0.00000 0.00003 0.00000 0.00015
44 6D 0 0.00001 0.00000 0.00000 0.00000 0.00002
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00007 0.00000 -0.00001 0.00000 -0.00001
47 6D+2 0.00005 0.00000 -0.00001 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00342 0.00000 0.00056 0.00000 -0.00222
50 2S -0.00585 0.00000 0.00095 0.00000 -0.00356
51 3S -0.00274 0.00000 0.00042 0.00000 -0.00217
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00021 0.00000 0.00004 0.00000 -0.00007
54 4PZ -0.00010 0.00000 0.00002 0.00000 -0.00011
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00037 0.00000 0.00006 0.00000 0.00000
57 5PZ -0.00013 0.00000 0.00003 0.00000 -0.00015
58 6D 0 0.00001 0.00000 0.00000 0.00000 -0.00002
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00007 0.00000 0.00001 0.00000 -0.00001
61 6D+2 0.00005 0.00000 -0.00001 0.00000 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00019
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00006
35 2 H 1S 0.00166 0.00000 0.00000 -0.00104 0.03271
36 2S 0.00278 0.00000 0.00000 -0.00167 0.05361
37 3S 0.00118 0.00000 0.00000 -0.00102 0.02821
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00011 0.00000 0.00000 0.00003 -0.00148
40 4PZ 0.00006 0.00000 0.00000 -0.00005 0.00145
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00018 0.00000 0.00000 0.00000 -0.00164
43 5PZ 0.00009 0.00000 0.00000 -0.00007 0.00192
44 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00014
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00004 0.00000 0.00000 0.00001 -0.00040
47 6D+2 -0.00003 0.00000 0.00000 0.00000 -0.00017
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00166 0.00000 0.00000 0.00104 -0.00333
50 2S 0.00278 0.00000 0.00000 0.00167 -0.00436
51 3S 0.00118 0.00000 0.00000 0.00102 -0.00707
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00011 0.00000 0.00000 0.00003 0.00039
54 4PZ 0.00006 0.00000 0.00000 0.00005 -0.00038
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00018 0.00000 0.00000 0.00000 0.00163
57 5PZ 0.00009 0.00000 0.00000 0.00007 -0.00045
58 6D 0 0.00000 0.00000 0.00000 0.00001 -0.00019
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00004 0.00000 0.00000 0.00001 0.00023
61 6D+2 -0.00003 0.00000 0.00000 0.00000 -0.00028
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.08826
37 3S 0.04695 0.02704
38 4PX 0.00000 0.00000 0.00000
39 4PY -0.00242 -0.00116 0.00000 0.00008
40 4PZ 0.00230 0.00113 0.00000 -0.00006 0.00008
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00273 -0.00113 0.00000 0.00011 -0.00006
43 5PZ 0.00300 0.00134 0.00000 -0.00009 0.00011
44 6D 0 0.00021 0.00011 0.00000 0.00000 0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00065 -0.00027 0.00000 0.00002 -0.00002
47 6D+2 -0.00029 -0.00011 0.00000 0.00001 -0.00001
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00436 -0.00707 0.00000 -0.00039 -0.00038
50 2S -0.00498 -0.00979 0.00000 -0.00068 -0.00064
51 3S -0.00979 -0.00749 0.00000 -0.00010 -0.00067
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00068 0.00010 0.00000 -0.00004 0.00001
54 4PZ -0.00064 -0.00067 0.00000 -0.00001 -0.00002
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00272 0.00113 0.00000 -0.00010 0.00006
57 5PZ -0.00080 -0.00097 0.00000 -0.00002 -0.00001
58 6D 0 -0.00032 -0.00021 0.00000 0.00001 -0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00038 0.00011 0.00000 -0.00002 0.00001
61 6D+2 -0.00047 -0.00022 0.00000 0.00002 -0.00001
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00000
42 5PY 0.00000 0.00018
43 5PZ 0.00000 -0.00009 0.00017
44 6D 0 0.00000 0.00000 0.00001 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00004 -0.00003 0.00000 0.00000
47 6D+2 0.00000 0.00003 -0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00163 -0.00045 -0.00019 0.00000
50 2S 0.00000 -0.00272 -0.00080 -0.00032 0.00000
51 3S 0.00000 -0.00113 -0.00097 -0.00021 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00010 0.00002 -0.00001 0.00000
54 4PZ 0.00000 -0.00006 -0.00001 -0.00001 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 -0.00018 0.00009 0.00000 0.00000
57 5PZ 0.00000 -0.00009 0.00001 -0.00001 0.00000
58 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00004 0.00002 0.00000 0.00000
61 6D+2 0.00000 0.00003 -0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S -0.00023 -0.00028 0.00000 0.03271
50 2S -0.00038 -0.00047 0.00000 0.05361 0.08826
51 3S -0.00011 -0.00022 0.00000 0.02821 0.04695
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00002 -0.00002 0.00000 0.00148 0.00242
54 4PZ -0.00001 -0.00001 0.00000 0.00145 0.00230
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY -0.00004 -0.00003 0.00000 0.00164 0.00273
57 5PZ -0.00002 -0.00001 0.00000 0.00192 0.00300
58 6D 0 0.00000 0.00000 0.00000 0.00014 0.00021
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 -0.00001 0.00000 0.00040 0.00065
61 6D+2 0.00001 0.00000 0.00000 -0.00017 -0.00029
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.02704
52 4PX 0.00000 0.00000
53 4PY 0.00116 0.00000 0.00008
54 4PZ 0.00113 0.00000 0.00006 0.00008
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00113 0.00000 0.00011 0.00006 0.00000
57 5PZ 0.00134 0.00000 0.00009 0.00011 0.00000
58 6D 0 0.00011 0.00000 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00027 0.00000 0.00002 0.00002 0.00000
61 6D+2 -0.00011 0.00000 -0.00001 -0.00001 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00018
57 5PZ 0.00009 0.00017
58 6D 0 0.00000 0.00001 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00004 0.00003 0.00000 0.00000 0.00001
61 6D+2 -0.00003 -0.00001 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16282
2 2S -0.15831 2.12492
3 3S -0.00310 -0.04646 0.64033
4 4S -0.00341 0.06130 0.05286 0.01684
5 5S 0.00187 -0.05090 0.37011 0.03281 0.35669
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00007 0.00654 0.00012 -0.00196
36 2S 0.00006 -0.00166 0.02020 0.00045 -0.01472
37 3S -0.00002 0.00081 -0.00842 -0.00132 -0.03192
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 -0.00001 0.00039 0.00002 0.00001
40 4PZ 0.00000 -0.00001 0.00051 0.00003 0.00013
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00001 -0.00020 0.00184 0.00013 -0.00007
43 5PZ 0.00001 -0.00041 0.00297 0.00029 0.00115
44 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00003 0.00018 0.00002 0.00001
47 6D+2 0.00000 0.00000 0.00003 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00007 0.00654 0.00012 -0.00196
50 2S 0.00006 -0.00166 0.02020 0.00045 -0.01472
51 3S -0.00002 0.00081 -0.00842 -0.00132 -0.03192
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 -0.00001 0.00039 0.00002 0.00001
54 4PZ 0.00000 -0.00001 0.00051 0.00003 0.00013
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00001 -0.00020 0.00184 0.00013 -0.00007
57 5PZ 0.00001 -0.00041 0.00297 0.00029 0.00115
58 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00003 0.00018 0.00002 0.00001
61 6D+2 0.00000 0.00000 0.00003 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.89548
7 6PY 0.00000 1.89904
8 6PZ 0.00000 0.00000 1.91914
9 7PX -0.01921 0.00000 0.00000 0.29202
10 7PY 0.00000 -0.01886 0.00000 0.00000 0.26002
11 7PZ 0.00000 0.00000 -0.02404 0.00000 0.00000
12 8PX 0.05623 0.00000 0.00000 0.05700 0.00000
13 8PY 0.00000 0.05686 0.00000 0.00000 0.04990
14 8PZ 0.00000 0.00000 0.04890 0.00000 0.00000
15 9PX -0.00564 0.00000 0.00000 0.17042 0.00000
16 9PY 0.00000 -0.00254 0.00000 0.00000 0.07149
17 9PZ 0.00000 0.00000 -0.00549 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00012 -0.00010 0.00000 0.02005
36 2S 0.00000 -0.00198 -0.00185 0.00000 0.05663
37 3S 0.00000 -0.00082 -0.00068 0.00000 0.02480
38 4PX 0.00000 0.00000 0.00000 0.00024 0.00000
39 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00020
40 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00074
41 5PX -0.00005 0.00000 0.00000 0.00207 0.00000
42 5PY 0.00000 0.00000 -0.00016 0.00000 0.00000
43 5PZ 0.00000 -0.00013 -0.00001 0.00000 0.00223
44 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00009
45 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000
46 6D-1 0.00000 -0.00002 -0.00003 0.00000 0.00003
47 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
49 3 H 1S 0.00000 -0.00012 -0.00010 0.00000 0.02005
50 2S 0.00000 -0.00198 -0.00185 0.00000 0.05663
51 3S 0.00000 -0.00082 -0.00068 0.00000 0.02480
52 4PX 0.00000 0.00000 0.00000 0.00024 0.00000
53 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00020
54 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00074
55 5PX -0.00005 0.00000 0.00000 0.00207 0.00000
56 5PY 0.00000 0.00000 -0.00016 0.00000 0.00000
57 5PZ 0.00000 -0.00013 -0.00001 0.00000 0.00223
58 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00009
59 6D+1 0.00000 0.00000 0.00000 0.00008 0.00000
60 6D-1 0.00000 -0.00002 -0.00003 0.00000 0.00003
61 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
11 12 13 14 15
11 7PZ 0.33181
12 8PX 0.00000 0.03465
13 8PY 0.00000 0.00000 0.03158
14 8PZ 0.07017 0.00000 0.00000 0.04162
15 9PX 0.00000 0.02040 0.00000 0.00000 0.19859
16 9PY 0.00000 0.00000 0.00845 0.00000 0.00000
17 9PZ 0.14873 0.00000 0.00000 0.01919 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.01590 0.00000 0.00150 0.00132 0.00000
36 2S 0.05000 0.00000 0.00685 0.00671 0.00000
37 3S 0.02026 0.00000 0.00265 0.00239 0.00000
38 4PX 0.00000 0.00002 0.00000 0.00000 0.00020
39 4PY 0.00069 0.00000 0.00005 0.00011 0.00000
40 4PZ 0.00007 0.00000 0.00011 0.00002 0.00000
41 5PX 0.00000 0.00025 0.00000 0.00000 0.00189
42 5PY 0.00292 0.00000 0.00000 0.00063 0.00000
43 5PZ 0.00002 0.00000 0.00043 0.00002 0.00000
44 6D 0 0.00004 0.00000 0.00002 0.00000 0.00000
45 6D+1 0.00000 0.00001 0.00000 0.00000 0.00003
46 6D-1 0.00008 0.00000 0.00001 0.00005 0.00000
47 6D+2 0.00010 0.00000 0.00000 0.00004 0.00000
48 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
49 3 H 1S 0.01590 0.00000 0.00150 0.00132 0.00000
50 2S 0.05000 0.00000 0.00685 0.00671 0.00000
51 3S 0.02026 0.00000 0.00265 0.00239 0.00000
52 4PX 0.00000 0.00002 0.00000 0.00000 0.00020
53 4PY 0.00069 0.00000 0.00005 0.00011 0.00000
54 4PZ 0.00007 0.00000 0.00011 0.00002 0.00000
55 5PX 0.00000 0.00025 0.00000 0.00000 0.00189
56 5PY 0.00292 0.00000 0.00000 0.00063 0.00000
57 5PZ 0.00002 0.00000 0.00043 0.00002 0.00000
58 6D 0 0.00004 0.00000 0.00002 0.00000 0.00000
59 6D+1 0.00000 0.00001 0.00000 0.00000 0.00003
60 6D-1 0.00008 0.00000 0.00001 0.00005 0.00000
61 6D+2 0.00010 0.00000 0.00000 0.00004 0.00000
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
16 17 18 19 20
16 9PY 0.03925
17 9PZ 0.00000 0.13588
18 10D 0 0.00000 0.00000 0.00103
19 10D+1 0.00000 0.00000 0.00000 0.00029
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01144
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00046 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00006 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00644
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00787 0.00907 0.00043 0.00000 0.00701
36 2S 0.02514 0.03295 0.00095 0.00000 0.01397
37 3S 0.01585 0.02063 0.00021 0.00000 0.00353
38 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
39 4PY -0.00003 0.00014 0.00004 0.00000 0.00004
40 4PZ 0.00011 -0.00001 -0.00001 0.00000 0.00005
41 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
42 5PY 0.00000 0.00085 0.00016 0.00000 0.00000
43 5PZ 0.00045 0.00007 -0.00002 0.00000 -0.00001
44 6D 0 0.00001 0.00001 0.00000 0.00000 -0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00001 0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00787 0.00907 0.00043 0.00000 0.00701
50 2S 0.02514 0.03295 0.00095 0.00000 0.01397
51 3S 0.01585 0.02063 0.00021 0.00000 0.00353
52 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
53 4PY -0.00003 0.00014 0.00004 0.00000 0.00004
54 4PZ 0.00011 -0.00001 -0.00001 0.00000 0.00005
55 5PX 0.00000 0.00000 0.00000 0.00008 0.00000
56 5PY 0.00000 0.00085 0.00016 0.00000 0.00000
57 5PZ 0.00045 0.00007 -0.00002 0.00000 -0.00001
58 6D 0 0.00001 0.00001 0.00000 0.00000 -0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00001 0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00200
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00059
24 11D+1 0.00000 0.00000 0.00000 0.00003
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.01003
26 11D+2 0.00105 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00119 0.00000 0.00017 0.00000 0.00306
36 2S 0.00260 0.00000 0.00036 0.00000 0.00607
37 3S 0.00057 0.00000 0.00005 0.00000 0.00097
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00002 0.00000 0.00002 0.00000 0.00009
40 4PZ 0.00001 0.00000 0.00000 0.00000 0.00014
41 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
42 5PY -0.00013 0.00000 0.00008 0.00000 0.00000
43 5PZ 0.00002 0.00000 -0.00001 0.00000 0.00016
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00002
47 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00119 0.00000 0.00017 0.00000 0.00306
50 2S 0.00260 0.00000 0.00036 0.00000 0.00607
51 3S 0.00057 0.00000 0.00005 0.00000 0.00097
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY -0.00002 0.00000 0.00002 0.00000 0.00009
54 4PZ 0.00001 0.00000 0.00000 0.00000 0.00014
55 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
56 5PY -0.00013 0.00000 0.00008 0.00000 0.00000
57 5PZ 0.00002 0.00000 -0.00001 0.00000 0.00016
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00002
61 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00167
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00004
29 12F+1 0.00000 0.00000 0.00000 0.00004
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00055
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00057 0.00000 0.00008 0.00000 0.00097
36 2S 0.00119 0.00000 0.00008 0.00000 0.00100
37 3S 0.00015 0.00000 0.00000 0.00000 0.00008
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00002 0.00000 -0.00001 0.00000 0.00003
40 4PZ 0.00002 0.00000 0.00001 0.00000 -0.00001
41 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
42 5PY -0.00001 0.00000 -0.00002 0.00000 0.00000
43 5PZ 0.00004 0.00000 0.00001 0.00000 -0.00005
44 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00057 0.00000 0.00008 0.00000 0.00097
50 2S 0.00119 0.00000 0.00008 0.00000 0.00100
51 3S 0.00015 0.00000 0.00000 0.00000 0.00008
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00002 0.00000 -0.00001 0.00000 0.00003
54 4PZ 0.00002 0.00000 0.00001 0.00000 -0.00001
55 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
56 5PY -0.00001 0.00000 -0.00002 0.00000 0.00000
57 5PZ 0.00004 0.00000 0.00001 0.00000 -0.00005
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12F+2 0.00037
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00003
34 12F-3 0.00000 0.00000 0.00000 0.00012
35 2 H 1S 0.00081 0.00000 0.00000 0.00021 0.06541
36 2S 0.00086 0.00000 0.00000 0.00022 0.07573
37 3S 0.00005 0.00000 0.00000 0.00002 0.02107
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
40 4PZ 0.00002 0.00000 0.00000 0.00001 0.00000
41 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
42 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
43 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00081 0.00000 0.00000 0.00021 0.00000
50 2S 0.00086 0.00000 0.00000 0.00022 -0.00013
51 3S 0.00005 0.00000 0.00000 0.00002 -0.00128
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00002 0.00000 0.00000 0.00001 0.00000
55 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000
56 5PY -0.00002 0.00000 0.00000 0.00000 0.00011
57 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.17651
37 3S 0.07408 0.05408
38 4PX 0.00000 0.00000 0.00003
39 4PY 0.00000 0.00000 0.00000 0.00015
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00015
41 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
42 5PY 0.00000 0.00000 0.00000 0.00013 0.00000
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00014
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S -0.00013 -0.00128 0.00000 0.00000 0.00000
50 2S -0.00087 -0.00481 0.00000 0.00003 0.00000
51 3S -0.00481 -0.00696 0.00000 0.00001 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00003 0.00001 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00084 0.00050 0.00000 0.00001 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00001 0.00001 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00003 0.00001 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PX 0.00017
42 5PY 0.00000 0.00037
43 5PZ 0.00000 0.00000 0.00034
44 6D 0 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00011 0.00000 0.00000 0.00000
50 2S 0.00000 0.00084 0.00000 0.00001 0.00000
51 3S 0.00000 0.00050 0.00000 0.00001 0.00000
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00010 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00002
47 6D+2 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 0.00000 0.00000 0.06541
50 2S 0.00000 0.00003 0.00000 0.07573 0.17651
51 3S 0.00000 0.00001 0.00000 0.02107 0.07408
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 3S 0.05408
52 4PX 0.00000 0.00003
53 4PY 0.00000 0.00000 0.00015
54 4PZ 0.00000 0.00000 0.00000 0.00015
55 5PX 0.00000 0.00004 0.00000 0.00000 0.00017
56 5PY 0.00000 0.00000 0.00013 0.00000 0.00000
57 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 5PY 0.00037
57 5PZ 0.00000 0.00034
58 6D 0 0.00000 0.00000 0.00000
59 6D+1 0.00000 0.00000 0.00000 0.00000
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62
61 6D+2 0.00001
62 6D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.92742 0.96371 0.96371 0.00000
3 3S 1.06226 0.53113 0.53113 0.00000
4 4S 0.15987 0.07993 0.07993 0.00000
5 5S 0.61586 0.30793 0.30793 0.00000
6 6PX 1.92675 0.96827 0.95848 0.00978
7 6PY 1.92829 0.96415 0.96415 0.00000
8 6PZ 1.93277 0.96638 0.96638 0.00000
9 7PX 0.50518 0.50595 -0.00078 0.50673
10 7PY 0.57211 0.28606 0.28606 0.00000
11 7PZ 0.70680 0.35340 0.35340 0.00000
12 8PX 0.16888 0.12675 0.04214 0.08461
13 8PY 0.17003 0.08502 0.08502 0.00000
14 8PZ 0.20244 0.10122 0.10122 0.00000
15 9PX 0.38807 0.38793 0.00014 0.38779
16 9PY 0.21547 0.10773 0.10773 0.00000
17 9PZ 0.42572 0.21286 0.21286 0.00000
18 10D 0 0.00501 0.00251 0.00251 0.00000
19 10D+1 0.00054 0.00054 0.00000 0.00054
20 10D-1 0.06706 0.03353 0.03353 0.00000
21 10D+2 0.01153 0.00576 0.00576 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00240 0.00120 0.00120 0.00000
24 11D+1 0.00012 0.00012 0.00000 0.00012
25 11D-1 0.03749 0.01874 0.01874 0.00000
26 11D+2 0.00669 0.00335 0.00335 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00035 0.00017 0.00017 0.00000
29 12F+1 0.00001 0.00001 0.00000 0.00001
30 12F-1 0.00458 0.00229 0.00229 0.00000
31 12F+2 0.00385 0.00192 0.00192 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 -0.00001 -0.00001 0.00000 -0.00001
34 12F-3 0.00107 0.00053 0.00053 0.00000
35 2 H 1S 0.23552 0.11776 0.11776 0.00000
36 2S 0.52752 0.26376 0.26376 0.00000
37 3S 0.18655 0.09327 0.09327 0.00000
38 4PX 0.00054 0.00054 0.00000 0.00054
39 4PY 0.00211 0.00106 0.00106 0.00000
40 4PZ 0.00223 0.00111 0.00111 0.00000
41 5PX 0.00445 0.00444 0.00001 0.00444
42 5PY 0.00804 0.00402 0.00402 0.00000
43 5PZ 0.00773 0.00387 0.00387 0.00000
44 6D 0 0.00021 0.00010 0.00010 0.00000
45 6D+1 0.00012 0.00012 0.00000 0.00012
46 6D-1 0.00034 0.00017 0.00017 0.00000
47 6D+2 0.00023 0.00012 0.00012 0.00000
48 6D-2 0.00012 0.00012 0.00000 0.00012
49 3 H 1S 0.23552 0.11776 0.11776 0.00000
50 2S 0.52752 0.26376 0.26376 0.00000
51 3S 0.18655 0.09327 0.09327 0.00000
52 4PX 0.00054 0.00054 0.00000 0.00054
53 4PY 0.00211 0.00106 0.00106 0.00000
54 4PZ 0.00223 0.00111 0.00111 0.00000
55 5PX 0.00445 0.00444 0.00001 0.00444
56 5PY 0.00804 0.00402 0.00402 0.00000
57 5PZ 0.00773 0.00387 0.00387 0.00000
58 6D 0 0.00021 0.00010 0.00010 0.00000
59 6D+1 0.00012 0.00012 0.00000 0.00012
60 6D-1 0.00034 0.00017 0.00017 0.00000
61 6D+2 0.00023 0.00012 0.00012 0.00000
62 6D-2 0.00012 0.00012 0.00000 0.00012
Condensed to atoms (all electrons):
1 2 3
1 P 14.342387 0.353102 0.353102
2 H 0.353102 0.639632 -0.017028
3 H 0.353102 -0.017028 0.639632
Atomic-Atomic Spin Densities.
1 2 3
1 P 0.979739 0.004918 0.004918
2 H 0.004918 0.000284 0.000011
3 H 0.004918 0.000011 0.000284
Mulliken charges and spin densities:
1 2
1 P -0.048590 0.989575
2 H 0.024295 0.005213
3 H 0.024295 0.005213
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 47.1697
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.6457 Tot= 0.6457
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.1651 YY= -14.1149 ZZ= -15.7240
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1637 YY= 0.8864 ZZ= -0.7227
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2091 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3917 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.0818 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -22.7121 YYYY= -30.7705 ZZZZ= -34.0798 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.1404 XXZZ= -9.6649 YYZZ= -9.9893
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.138424588818D+01 E-N=-8.372574481475D+02 KE= 3.418495847362D+02
Symmetry A1 KE= 2.794218947852D+02
Symmetry A2 KE= 3.989350287810D-33
Symmetry B1 KE= 3.084730686277D+01
Symmetry B2 KE= 3.158038308825D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -79.958903 106.215127
2 (A1)--O -7.501636 15.863841
3 (B2)--O -5.405476 14.769969
4 (A1)--O -5.391811 14.786723
5 (B1)--O -5.391077 14.767707
6 (A1)--O -0.850797 1.502430
7 (B2)--O -0.525652 1.020223
8 (A1)--O -0.435089 1.342825
9 (B1)--O -0.365068 1.311893
10 (A1)--V 0.142610 0.645219
11 (B2)--V 0.146422 0.695589
12 (B2)--V 0.298423 0.568797
13 (A1)--V 0.309301 0.658153
14 (B1)--V 0.393784 1.119690
15 (A1)--V 0.407557 0.897694
16 (A1)--V 0.411264 1.150717
17 (A2)--V 0.412648 0.804908
18 (B1)--V 0.415331 0.819036
19 (B2)--V 0.495854 1.353262
20 (A1)--V 0.563024 1.768248
21 (A1)--V 0.688079 1.110470
22 (B2)--V 0.774287 1.198454
23 (A2)--V 0.967180 1.184142
24 (B2)--V 1.011009 1.331606
25 (B1)--V 1.037582 1.295222
26 (A1)--V 1.087394 1.377243
27 (B2)--V 1.250355 1.747311
28 (A1)--V 1.334438 2.120856
29 (A2)--V 1.493830 2.614798
30 (A1)--V 1.501996 2.554214
31 (B1)--V 1.502191 2.606074
32 (B1)--V 1.562438 2.022415
33 (A1)--V 1.645771 2.807839
34 (B2)--V 1.694087 2.298988
35 (A1)--V 1.768821 2.789174
36 (B2)--V 1.775974 2.677890
37 (B1)--V 1.780964 2.364287
38 (A2)--V 1.859269 2.330454
39 (B2)--V 1.946480 3.886775
40 (A1)--V 1.962547 2.957126
41 (B1)--V 2.230130 7.591295
42 (A1)--V 2.377544 7.496734
43 (B2)--V 2.680430 6.008948
44 (A1)--V 2.801504 4.369721
45 (B2)--V 2.944586 5.084018
46 (A2)--V 3.470454 3.750074
47 (A1)--V 3.530459 3.905716
48 (B2)--V 3.532615 3.892404
49 (B1)--V 3.654715 3.947867
50 (A1)--V 3.841584 7.892941
51 (B2)--V 3.855781 4.304555
52 (B1)--V 3.893141 4.449896
53 (A2)--V 3.915703 4.483828
54 (A1)--V 4.019190 4.668622
55 (A2)--V 4.220134 4.624331
56 (B2)--V 4.247538 4.724928
57 (B1)--V 4.261312 4.679705
58 (A1)--V 4.425915 5.837955
59 (A1)--V 4.472554 4.946237
60 (B2)--V 4.473155 5.214157
61 (B2)--V 5.018622 5.816483
62 (A1)--V 5.595071 7.773312
Total kinetic energy from orbitals= 3.431614776051D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 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 2.533523 -1.266476 -1.267047
2 Atom 0.006059 -0.001493 -0.004566
3 Atom 0.006059 -0.001493 -0.004566
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.026718
3 Atom 0.000000 0.000000 0.026718
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.2670 -273.915 -97.740 -91.368 0.0000 0.0000 1.0000
1 P(31) Bbb -1.2665 -273.792 -97.696 -91.327 0.0000 1.0000 0.0000
Bcc 2.5335 547.707 195.435 182.695 1.0000 0.0000 0.0000
Baa -0.0298 -15.895 -5.672 -5.302 0.0000 0.6865 0.7271
2 H(1) Bbb 0.0061 3.233 1.154 1.078 1.0000 0.0000 0.0000
Bcc 0.0237 12.662 4.518 4.224 0.0000 0.7271 -0.6865
Baa -0.0298 -15.895 -5.672 -5.302 0.0000 -0.6865 0.7271
3 H(1) Bbb 0.0061 3.233 1.154 1.078 1.0000 0.0000 0.0000
Bcc 0.0237 12.662 4.518 4.224 0.0000 0.7271 0.6865
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 05:08:15 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2P1(2)\LOOS\27-Mar-2019\
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.42692
167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64L
-G09RevD.01\State=2-B1\HF=-341.8813296\MP2=-342.0251164\MP3=-342.04801
04\PUHF=-341.8813296\PMP2-0=-342.0251164\MP4SDQ=-342.050724\CCSD=-342.
0507901\CCSD(T)=-342.0564959\RMSD=5.229e-09\PG=C02V [C2(P1),SGV(H2)]\\
@
ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE.
-- THOREAU
Job cpu time: 0 days 0 hours 0 minutes 27.3 seconds.
File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 05:08:16 2019.
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