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srDFT_G2/G09/Large_core/Molecules/avtz/NH2.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=NH2.inp
Output=NH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130988.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130989.
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
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
H 1 RBH
H 1 RBH 2 HBH
Variables:
RBH 1.03128
HBH 101.91771
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= 14 1 1
AtmWgt= 14.0030740 1.0078250 1.0078250
NucSpn= 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000 0.0000000
NMagM= 0.4037610 2.7928460 2.7928460
AtZNuc= 7.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.031285
3 1 0 1.009056 0.000000 -0.212967
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 N 0.000000
2 H 1.031285 0.000000
3 H 1.031285 1.601985 0.000000
Stoichiometry H2N(2)
Framework group C2V[C2(N),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 7 0 0.000000 0.000000 0.144352
2 1 0 0.000000 0.800992 -0.505232
3 1 0 0.000000 -0.800992 -0.505232
---------------------------------------------------------------------
Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
Leave Link 202 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 52 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.272785701268
0.5760000000D-01 0.1000000000D+01
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.272785701268
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.272785701268
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.272785701268
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.272785701268
0.4910000000D-01 0.1000000000D+01
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.272785701268
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.272785701268
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.272785701268
0.1510000000D+00 0.1000000000D+01
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.272785701268
0.1093000000D+01 0.1000000000D+01
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.272785701268
0.3640000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.513656383558 -0.954749954440
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.513656383558 -0.954749954440
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.513656383558 -0.954749954440
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.513656383558 -0.954749954440
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.513656383558 -0.954749954440
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.513656383558 -0.954749954440
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.513656383558 -0.954749954440
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.513656383558 -0.954749954440
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.513656383558 -0.954749954440
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.513656383558 -0.954749954440
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.513656383558 -0.954749954440
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.513656383558 -0.954749954440
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.513656383558 -0.954749954440
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.513656383558 -0.954749954440
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.513656383558 -0.954749954440
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.513656383558 -0.954749954440
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.513656383558 -0.954749954440
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.513656383558 -0.954749954440
0.2470000000D+00 0.1000000000D+01
There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
There are 35 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 18 symmetry adapted basis functions of B1 symmetry.
There are 27 symmetry adapted basis functions of B2 symmetry.
92 basis functions, 126 primitive gaussians, 105 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 7.5140656681 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 Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 92 RedAO= T EigKep= 4.67D-04 NBF= 35 12 18 27
NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27
Leave Link 302 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -55.5918564118041
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1)
(A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1)
(B2) (B2) (A1) (A2) (A1) (A2) (B1) (A1) (A1) (B1)
(B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1)
(B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1)
(B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1)
(A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1)
(B2) (A1) (A2) (B2) (A1) (B2) (A1)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.9
(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=11550618.
IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456
LenX= 13417043456 LenY= 13417031990
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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -55.5440632368527
DIIS: error= 3.18D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -55.5440632368527 IErMin= 1 ErrMin= 3.18D-02
ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01
IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.147 Goal= None Shift= 0.000
GapD= 0.147 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.60D-03 MaxDP=4.12D-02 OVMax= 8.01D-02
Cycle 2 Pass 1 IDiag 1:
E= -55.5632018566064 Delta-E= -0.019138619754 Rises=F Damp=T
DIIS: error= 1.35D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -55.5632018566064 IErMin= 2 ErrMin= 1.35D-02
ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 1.08D-01
IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01
Coeff-Com: -0.590D+00 0.159D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.510D+00 0.151D+01
Gap= 0.161 Goal= None Shift= 0.000
RMSDP=1.23D-03 MaxDP=4.37D-02 DE=-1.91D-02 OVMax= 1.42D-01
Cycle 3 Pass 1 IDiag 1:
E= -55.5795485998996 Delta-E= -0.016346743293 Rises=F Damp=F
DIIS: error= 1.37D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -55.5795485998996 IErMin= 2 ErrMin= 1.35D-02
ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 2.37D-02
IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
Coeff-Com: -0.257D+00 0.473D+00 0.784D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.222D+00 0.408D+00 0.813D+00
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=9.27D-04 MaxDP=5.49D-02 DE=-1.63D-02 OVMax= 8.99D-02
Cycle 4 Pass 1 IDiag 1:
E= -55.5822527857379 Delta-E= -0.002704185838 Rises=F Damp=F
DIIS: error= 2.50D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -55.5822527857379 IErMin= 4 ErrMin= 2.50D-03
ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 2.15D-03
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02
Coeff-Com: -0.597D-01 0.985D-01 0.301D+00 0.660D+00
Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00
Coeff: -0.582D-01 0.960D-01 0.297D+00 0.665D+00
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=4.17D-04 MaxDP=2.31D-02 DE=-2.70D-03 OVMax= 2.69D-02
Cycle 5 Pass 1 IDiag 1:
E= -55.5825534861000 Delta-E= -0.000300700362 Rises=F Damp=F
DIIS: error= 3.77D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -55.5825534861000 IErMin= 5 ErrMin= 3.77D-04
ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 1.75D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03
Coeff-Com: 0.322D-02-0.747D-02-0.137D-02 0.765D-01 0.929D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.340D-01 0.966D+00
Coeff: 0.321D-02-0.744D-02-0.136D-02 0.764D-01 0.929D+00
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.24D-04 MaxDP=4.94D-03 DE=-3.01D-04 OVMax= 4.16D-03
Cycle 6 Pass 1 IDiag 1:
E= -55.5825622959956 Delta-E= -0.000008809896 Rises=F Damp=F
DIIS: error= 1.44D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -55.5825622959956 IErMin= 6 ErrMin= 1.44D-04
ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 4.83D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
Coeff-Com: 0.313D-02-0.525D-02-0.214D-01-0.743D-01 0.554D-01 0.104D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.313D-02-0.524D-02-0.214D-01-0.742D-01 0.553D-01 0.104D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=3.88D-05 MaxDP=1.55D-03 DE=-8.81D-06 OVMax= 1.10D-03
Cycle 7 Pass 1 IDiag 1:
E= -55.5825636339375 Delta-E= -0.000001337942 Rises=F Damp=F
DIIS: error= 3.24D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -55.5825636339375 IErMin= 7 ErrMin= 3.24D-05
ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 6.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01
Coeff-Com: 0.111D+01
Coeff: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01
Coeff: 0.111D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=6.17D-06 MaxDP=3.07D-04 DE=-1.34D-06 OVMax= 2.01D-04
Cycle 8 Pass 1 IDiag 1:
E= -55.5825636987969 Delta-E= -0.000000064859 Rises=F Damp=F
DIIS: error= 6.92D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -55.5825636987969 IErMin= 8 ErrMin= 6.92D-06
ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.22D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01
Coeff-Com: -0.136D+00 0.115D+01
Coeff: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01
Coeff: -0.136D+00 0.115D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=9.64D-07 MaxDP=4.66D-05 DE=-6.49D-08 OVMax= 4.87D-05
Cycle 9 Pass 1 IDiag 1:
E= -55.5825637020782 Delta-E= -0.000000003281 Rises=F Damp=F
DIIS: error= 2.49D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -55.5825637020782 IErMin= 9 ErrMin= 2.49D-06
ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.13D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02
Coeff-Com: -0.465D-01-0.163D+00 0.120D+01
Coeff: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02
Coeff: -0.465D-01-0.163D+00 0.120D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=1.56D-07 MaxDP=5.44D-06 DE=-3.28D-09 OVMax= 1.04D-05
Cycle 10 Pass 1 IDiag 1:
E= -55.5825637022562 Delta-E= -0.000000000178 Rises=F Damp=F
DIIS: error= 3.78D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -55.5825637022562 IErMin=10 ErrMin= 3.78D-07
ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 8.13D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03
Coeff-Com: 0.150D-01 0.305D-01-0.440D+00 0.140D+01
Coeff: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03
Coeff: 0.150D-01 0.305D-01-0.440D+00 0.140D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=2.15D-08 MaxDP=8.26D-07 DE=-1.78D-10 OVMax= 2.07D-06
Cycle 11 Pass 1 IDiag 1:
E= -55.5825637022633 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 4.29D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -55.5825637022633 IErMin=11 ErrMin= 4.29D-08
ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 2.96D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03
Coeff-Com: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01
Coeff: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03
Coeff: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01
Gap= 0.144 Goal= None Shift= 0.000
RMSDP=4.18D-09 MaxDP=9.67D-08 DE=-7.05D-12 OVMax= 2.69D-07
SCF Done: E(ROHF) = -55.5825637023 A.U. after 11 cycles
NFock= 11 Conv=0.42D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.548489405549D+01 PE=-1.455649904841D+02 EE= 2.698346705824D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 08:28:48 2019, MaxMem= 13421772800 cpu: 20.2
(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= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.78D-04
Largest core mixing into a valence orbital is 2.46D-05
Largest valence mixing into a core orbital is 2.02D-04
Largest core mixing into a valence orbital is 4.21D-05
Range of M.O.s used for correlation: 2 92
NBasis= 92 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88
**** Warning!!: The largest alpha MO coefficient is 0.16759305D+02
**** Warning!!: The largest beta MO coefficient is 0.15824152D+02
Singles contribution to E2= -0.3143026548D-02
Leave Link 801 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 7.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421363832
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560
LnScr1= 2621440 LExtra= 0 Total= 6915784
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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= 13421363832
LASXX= 282662 LTotXX= 282662 LenRXX= 551878
LTotAB= 269216 MaxLAS= 1034670 LenRXY= 0
NonZer= 834540 LenScr= 1769472 LnRSAI= 1034670
LnScr1= 2162688 LExtra= 0 Total= 5518708
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
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 = 0.8356111487D-02 E2= -0.2864768297D-01
alpha-beta T2 = 0.4110952407D-01 E2= -0.1501359426D+00
beta-beta T2 = 0.3716065820D-02 E2= -0.1250522340D-01
ANorm= 0.1026984377D+01
E2 = -0.1944318756D+00 EUMP2 = -0.55776995577826D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.55582563702D+02 E(PMP2)= -0.55776995578D+02
Leave Link 804 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 12.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 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=11497003.
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= 4278 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)= 0.18829248D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.6997694D-02 conv= 1.00D-05.
RLE energy= -0.1906425717
E3= -0.14986529D-01 EROMP3= -0.55791982107D+02
E4(SDQ)= -0.11996294D-02 ROMP4(SDQ)= -0.55793181736D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19056524 E(Corr)= -55.773128943
NORM(A)= 0.10256817D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.4178285D-01 conv= 1.00D-05.
RLE energy= -0.1934099293
DE(Corr)= -0.20524965 E(CORR)= -55.787813353 Delta=-1.47D-02
NORM(A)= 0.10265509D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2271696D-01 conv= 1.00D-05.
RLE energy= -0.2008182138
DE(Corr)= -0.20601712 E(CORR)= -55.788580825 Delta=-7.67D-04
NORM(A)= 0.10293617D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.4213030D-02 conv= 1.00D-05.
RLE energy= -0.2131559789
DE(Corr)= -0.20794417 E(CORR)= -55.790507870 Delta=-1.93D-03
NORM(A)= 0.10354690D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.7375798D-02 conv= 1.00D-05.
RLE energy= -0.2104041379
DE(Corr)= -0.21148677 E(CORR)= -55.794050471 Delta=-3.54D-03
NORM(A)= 0.10341083D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.2391576D-03 conv= 1.00D-05.
RLE energy= -0.2108865365
DE(Corr)= -0.21074149 E(CORR)= -55.793305189 Delta= 7.45D-04
NORM(A)= 0.10343894D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.7022275D-04 conv= 1.00D-05.
RLE energy= -0.2108838419
DE(Corr)= -0.21088308 E(CORR)= -55.793446779 Delta=-1.42D-04
NORM(A)= 0.10343931D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.9223773D-04 conv= 1.00D-05.
RLE energy= -0.2108833249
DE(Corr)= -0.21088552 E(CORR)= -55.793449225 Delta=-2.45D-06
NORM(A)= 0.10343886D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0344660D-04 conv= 1.00D-05.
RLE energy= -0.2108832070
DE(Corr)= -0.21088283 E(CORR)= -55.793446537 Delta= 2.69D-06
NORM(A)= 0.10343884D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.7750161D-05 conv= 1.00D-05.
RLE energy= -0.2108835088
DE(Corr)= -0.21088323 E(CORR)= -55.793446928 Delta=-3.92D-07
NORM(A)= 0.10343886D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0500154D-05 conv= 1.00D-05.
RLE energy= -0.2108835284
DE(Corr)= -0.21088339 E(CORR)= -55.793447089 Delta=-1.60D-07
NORM(A)= 0.10343888D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.4024020D-06 conv= 1.00D-05.
RLE energy= -0.2108835128
DE(Corr)= -0.21088349 E(CORR)= -55.793447196 Delta=-1.08D-07
NORM(A)= 0.10343888D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.4418724D-06 conv= 1.00D-05.
RLE energy= -0.2108834983
DE(Corr)= -0.21088349 E(CORR)= -55.793447193 Delta= 3.23D-09
NORM(A)= 0.10343888D+01
CI/CC converged in 13 iterations to DelEn= 3.23D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05
Largest amplitude= 2.45D-02
Time for triples= 5162.74 seconds.
T4(CCSD)= -0.64657654D-02
T5(CCSD)= 0.11895092D-03
CCSD(T)= -0.55799794008D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 08:32:47 2019, MaxMem= 13421772800 cpu: 5494.1
(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)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1)
(B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1)
(B2) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (A1) (B1)
(B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1)
(B2) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1)
(B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1)
(A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1)
(B2) (A2) (A1) (B2) (A1) (B2) (A1)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -15.59755 -1.15458 -0.64262 -0.50798 -0.50456
Alpha virt. eigenvalues -- 0.02855 0.04742 0.12238 0.12256 0.15531
Alpha virt. eigenvalues -- 0.16541 0.21617 0.23191 0.25372 0.28149
Alpha virt. eigenvalues -- 0.28166 0.36166 0.41728 0.44828 0.48360
Alpha virt. eigenvalues -- 0.50176 0.53792 0.57156 0.57712 0.74216
Alpha virt. eigenvalues -- 0.76890 0.79817 0.80459 0.85275 0.89169
Alpha virt. eigenvalues -- 0.90611 0.90727 1.00168 1.00312 1.00869
Alpha virt. eigenvalues -- 1.06805 1.10053 1.13331 1.14240 1.29583
Alpha virt. eigenvalues -- 1.30278 1.37284 1.40494 1.66028 1.66788
Alpha virt. eigenvalues -- 1.71215 1.74370 1.76145 1.84236 1.89524
Alpha virt. eigenvalues -- 2.00759 2.01990 2.10317 2.12109 2.22233
Alpha virt. eigenvalues -- 2.33380 2.35040 2.44518 3.28355 3.32195
Alpha virt. eigenvalues -- 3.56005 3.92780 3.96815 3.99539 4.00081
Alpha virt. eigenvalues -- 4.07012 4.14266 4.17529 4.22898 4.30312
Alpha virt. eigenvalues -- 4.40530 4.52176 4.64308 4.67840 4.80047
Alpha virt. eigenvalues -- 4.87528 4.96058 5.04465 5.12301 5.22402
Alpha virt. eigenvalues -- 5.25573 5.37640 5.46984 5.87134 5.91769
Alpha virt. eigenvalues -- 5.95505 6.05280 6.06863 6.47231 6.49333
Alpha virt. eigenvalues -- 7.55958 14.53011
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -15.59755 -1.15458 -0.64262 -0.50798 -0.50456
1 1 N 1S 0.97786 -0.18892 0.00000 -0.07832 0.00000
2 2S -0.00938 0.46640 0.00000 0.21648 0.00000
3 3S 0.04209 0.11929 0.00000 0.06063 0.00000
4 4S 0.00184 0.29864 0.00000 0.31783 0.00000
5 5S 0.00026 0.02699 0.00000 0.07189 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.34484
7 6PY 0.00000 0.00000 0.25662 0.00000 0.00000
8 6PZ -0.00233 -0.05727 0.00000 0.28393 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.46399
10 7PY 0.00000 0.00000 0.31390 0.00000 0.00000
11 7PZ 0.00169 -0.08521 0.00000 0.36083 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.32756
13 8PY 0.00000 0.00000 0.18576 0.00000 0.00000
14 8PZ 0.00021 -0.02980 0.00000 0.23699 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02845
16 9PY 0.00000 0.00000 0.01282 0.00000 0.00000
17 9PZ -0.00007 -0.00151 0.00000 0.02073 0.00000
18 10D 0 0.00012 0.00242 0.00000 -0.00761 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00796
20 10D-1 0.00000 0.00000 -0.01690 0.00000 0.00000
21 10D+2 -0.00029 -0.00596 0.00000 0.00439 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00013 0.00565 0.00000 -0.01686 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01669
25 11D-1 0.00000 0.00000 -0.03180 0.00000 0.00000
26 11D+2 0.00038 -0.01355 0.00000 0.00306 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00011 0.00070 0.00000 -0.00741 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01071
30 12D-1 0.00000 0.00000 -0.01484 0.00000 0.00000
31 12D+2 0.00000 -0.00066 0.00000 -0.00346 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00010 0.00117 0.00000 -0.00053 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00283
35 13F-1 0.00000 0.00000 -0.00044 0.00000 0.00000
36 13F+2 0.00017 0.00308 0.00000 -0.00090 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00169
39 13F-3 0.00000 0.00000 -0.00095 0.00000 0.00000
40 14F 0 -0.00012 0.00081 0.00000 0.00027 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00276
42 14F-1 0.00000 0.00000 0.00512 0.00000 0.00000
43 14F+2 -0.00033 0.00280 0.00000 0.00168 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00435
46 14F-3 0.00000 0.00000 -0.00076 0.00000 0.00000
47 2 H 1S 0.00042 0.09920 0.14126 -0.07810 0.00000
48 2S 0.00135 0.09428 0.21323 -0.15139 0.00000
49 3S -0.00060 -0.01528 0.03478 -0.07300 0.00000
50 4S 0.00000 -0.00233 -0.00639 -0.00343 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00887
52 5PY 0.00001 -0.01002 -0.00861 0.00824 0.00000
53 5PZ -0.00004 0.00707 0.01150 0.00117 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02635
55 6PY -0.00059 -0.00556 -0.00964 0.01943 0.00000
56 6PZ 0.00035 0.00095 0.02186 0.00686 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.01037
58 7PY 0.00005 0.00815 0.01171 0.00152 0.00000
59 7PZ -0.00019 -0.00833 -0.00371 0.01042 0.00000
60 8D 0 -0.00009 -0.00006 0.00180 0.00200 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00264
62 8D-1 0.00030 -0.00207 -0.00547 0.00150 0.00000
63 8D+2 0.00011 -0.00136 -0.00238 0.00264 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00324
65 9D 0 -0.00002 -0.00063 0.00248 0.00268 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00506
67 9D-1 -0.00023 0.00330 -0.00080 -0.00435 0.00000
68 9D+2 -0.00016 0.00176 0.00160 -0.00068 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00492
70 3 H 1S 0.00042 0.09920 -0.14126 -0.07810 0.00000
71 2S 0.00135 0.09428 -0.21323 -0.15139 0.00000
72 3S -0.00060 -0.01528 -0.03478 -0.07300 0.00000
73 4S 0.00000 -0.00233 0.00639 -0.00343 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00887
75 5PY -0.00001 0.01002 -0.00861 -0.00824 0.00000
76 5PZ -0.00004 0.00707 -0.01150 0.00117 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.02635
78 6PY 0.00059 0.00556 -0.00964 -0.01943 0.00000
79 6PZ 0.00035 0.00095 -0.02186 0.00686 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.01037
81 7PY -0.00005 -0.00815 0.01171 -0.00152 0.00000
82 7PZ -0.00019 -0.00833 0.00371 0.01042 0.00000
83 8D 0 -0.00009 -0.00006 -0.00180 0.00200 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00264
85 8D-1 -0.00030 0.00207 -0.00547 -0.00150 0.00000
86 8D+2 0.00011 -0.00136 0.00238 0.00264 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00324
88 9D 0 -0.00002 -0.00063 -0.00248 0.00268 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00506
90 9D-1 0.00023 -0.00330 -0.00080 0.00435 0.00000
91 9D+2 -0.00016 0.00176 -0.00160 -0.00068 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00492
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.02855 0.04742 0.12238 0.12256 0.15531
1 1 N 1S -0.02287 0.00000 0.00092 0.00000 0.05673
2 2S 0.06376 0.00000 -0.02126 0.00000 -0.14838
3 3S 0.01064 0.00000 -0.01163 0.00000 -0.06604
4 4S 1.14494 0.00000 1.44275 0.00000 3.00773
5 5S 2.50759 0.00000 3.98728 0.00000 6.05628
6 6PX 0.00000 0.00000 0.00000 -0.07494 0.00000
7 6PY 0.00000 -0.02803 0.00000 0.00000 0.00000
8 6PZ -0.02369 0.00000 0.08339 0.00000 0.03185
9 7PX 0.00000 0.00000 0.00000 -0.06634 0.00000
10 7PY 0.00000 -0.09446 0.00000 0.00000 0.00000
11 7PZ -0.08563 0.00000 0.01114 0.00000 -0.10366
12 8PX 0.00000 0.00000 0.00000 0.19096 0.00000
13 8PY 0.00000 -0.66629 0.00000 0.00000 0.00000
14 8PZ -0.43968 0.00000 -0.60406 0.00000 -0.94021
15 9PX 0.00000 0.00000 0.00000 1.71946 0.00000
16 9PY 0.00000 -1.27970 0.00000 0.00000 0.00000
17 9PZ -0.29269 0.00000 -2.11965 0.00000 0.01642
18 10D 0 -0.00017 0.00000 -0.00035 0.00000 -0.00122
19 10D+1 0.00000 0.00000 0.00000 -0.00067 0.00000
20 10D-1 0.00000 0.00042 0.00000 0.00000 0.00000
21 10D+2 0.00120 0.00000 -0.00137 0.00000 0.00293
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00995 0.00000 0.00428 0.00000 0.01683
24 11D+1 0.00000 0.00000 0.00000 0.01306 0.00000
25 11D-1 0.00000 0.06113 0.00000 0.00000 0.00000
26 11D+2 -0.04216 0.00000 -0.02941 0.00000 -0.13646
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.01022 0.00000 0.27398 0.00000 -0.21825
29 12D+1 0.00000 0.00000 0.00000 -0.32853 0.00000
30 12D-1 0.00000 0.16627 0.00000 0.00000 0.00000
31 12D+2 -0.08955 0.00000 -0.11544 0.00000 -0.27132
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00102 0.00000 0.00383 0.00000 0.00126
34 13F+1 0.00000 0.00000 0.00000 -0.00403 0.00000
35 13F-1 0.00000 -0.00192 0.00000 0.00000 0.00000
36 13F+2 0.00213 0.00000 0.00242 0.00000 0.00706
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00315 0.00000
39 13F-3 0.00000 0.00099 0.00000 0.00000 0.00000
40 14F 0 0.01180 0.00000 -0.01767 0.00000 0.04913
41 14F+1 0.00000 0.00000 0.00000 0.02672 0.00000
42 14F-1 0.00000 -0.01127 0.00000 0.00000 0.00000
43 14F+2 0.02312 0.00000 0.02193 0.00000 0.06256
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.01967 0.00000
46 14F-3 0.00000 0.01255 0.00000 0.00000 0.00000
47 2 H 1S 0.00313 -0.00912 -0.00797 0.00000 0.01905
48 2S -0.23756 0.22369 -0.29909 0.00000 -0.62699
49 3S -1.01656 1.45170 -2.05995 0.00000 -2.62461
50 4S -1.07291 3.75250 -0.69822 0.00000 -1.15499
51 5PX 0.00000 0.00000 0.00000 0.00123 0.00000
52 5PY -0.00229 -0.00122 -0.00048 0.00000 0.00866
53 5PZ 0.00097 -0.00110 -0.00300 0.00000 -0.00424
54 6PX 0.00000 0.00000 0.00000 -0.04551 0.00000
55 6PY 0.07016 -0.05983 0.16832 0.00000 0.20467
56 6PZ -0.06173 0.06143 -0.06782 0.00000 -0.22948
57 7PX 0.00000 0.00000 0.00000 -0.60807 0.00000
58 7PY 0.21136 -0.32573 0.37395 0.00000 0.74100
59 7PZ -0.21506 0.33044 0.04795 0.00000 -1.04294
60 8D 0 -0.00128 -0.00040 -0.00036 0.00000 -0.00365
61 8D+1 0.00000 0.00000 0.00000 0.00050 0.00000
62 8D-1 0.00406 -0.00414 0.00879 0.00000 0.01406
63 8D+2 0.00204 -0.00307 0.00799 0.00000 0.00575
64 8D-2 0.00000 0.00000 0.00000 -0.00179 0.00000
65 9D 0 -0.00412 0.01298 0.01778 0.00000 -0.03771
66 9D+1 0.00000 0.00000 0.00000 -0.02896 0.00000
67 9D-1 0.02115 -0.02986 0.00180 0.00000 0.09259
68 9D+2 0.01214 -0.00482 0.02834 0.00000 0.03361
69 9D-2 0.00000 0.00000 0.00000 0.07463 0.00000
70 3 H 1S 0.00313 0.00912 -0.00797 0.00000 0.01905
71 2S -0.23756 -0.22369 -0.29909 0.00000 -0.62699
72 3S -1.01656 -1.45170 -2.05995 0.00000 -2.62461
73 4S -1.07291 -3.75250 -0.69822 0.00000 -1.15499
74 5PX 0.00000 0.00000 0.00000 0.00123 0.00000
75 5PY 0.00229 -0.00122 0.00048 0.00000 -0.00866
76 5PZ 0.00097 0.00110 -0.00300 0.00000 -0.00424
77 6PX 0.00000 0.00000 0.00000 -0.04551 0.00000
78 6PY -0.07016 -0.05983 -0.16832 0.00000 -0.20467
79 6PZ -0.06173 -0.06143 -0.06782 0.00000 -0.22948
80 7PX 0.00000 0.00000 0.00000 -0.60807 0.00000
81 7PY -0.21136 -0.32573 -0.37395 0.00000 -0.74100
82 7PZ -0.21506 -0.33044 0.04795 0.00000 -1.04294
83 8D 0 -0.00128 0.00040 -0.00036 0.00000 -0.00365
84 8D+1 0.00000 0.00000 0.00000 0.00050 0.00000
85 8D-1 -0.00406 -0.00414 -0.00879 0.00000 -0.01406
86 8D+2 0.00204 0.00307 0.00799 0.00000 0.00575
87 8D-2 0.00000 0.00000 0.00000 0.00179 0.00000
88 9D 0 -0.00412 -0.01298 0.01778 0.00000 -0.03771
89 9D+1 0.00000 0.00000 0.00000 -0.02896 0.00000
90 9D-1 -0.02115 -0.02986 -0.00180 0.00000 -0.09259
91 9D+2 0.01214 0.00482 0.02834 0.00000 0.03361
92 9D-2 0.00000 0.00000 0.00000 -0.07463 0.00000
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.16541 0.21617 0.23191 0.25372 0.28149
1 1 N 1S 0.00000 0.00000 -0.01722 0.00000 0.00123
2 2S 0.00000 0.00000 0.01354 0.00000 -0.05327
3 3S 0.00000 0.00000 0.00240 0.00000 -0.04556
4 4S 0.00000 0.00000 0.09773 0.00000 0.16191
5 5S 0.00000 0.00000 1.98802 0.00000 4.51150
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.06217 0.11119 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.00879 0.00000 -0.10412
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.03442 -0.02928 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00237 0.00000 -0.16216
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -1.96051 -0.30384 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.80923 0.00000 -2.17106
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -3.94479 0.21844 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.26236 0.00000 -1.90765
18 10D 0 0.00000 0.00000 0.01079 0.00000 -0.01056
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.00797 0.00679 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00853 0.00000 0.00562
22 10D-2 0.00000 0.00000 0.00000 0.01406 0.00000
23 11D 0 0.00000 0.00000 -0.08230 0.00000 0.10800
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.15957 0.08127 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.04324 0.00000 -0.05696
27 11D-2 0.00000 0.00000 0.00000 -0.08905 0.00000
28 12D 0 0.00000 0.00000 -0.69149 0.00000 0.48726
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.77583 -0.42624 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.58915 0.00000 -0.13420
32 12D-2 0.00000 0.00000 0.00000 -0.84228 0.00000
33 13F 0 0.00000 0.00000 -0.00236 0.00000 0.00237
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 -0.00316 -0.01009 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 -0.00140 0.00000 -0.00121
37 13F-2 0.00000 0.00000 0.00000 -0.01033 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00112 0.00504 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.06177 0.00000 -0.01454
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 -0.05316 0.04163 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.02815 0.00000 0.08433
44 14F-2 0.00000 0.00000 0.00000 0.12714 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.04692 -0.00654 0.00000 0.00000 0.00000
47 2 H 1S 0.01523 -0.03497 -0.03521 0.00000 -0.01556
48 2S 0.81719 0.01214 -0.07551 0.00000 -0.70210
49 3S 4.31225 2.11468 -1.25970 0.00000 -2.32382
50 4S 3.78772 1.14013 -0.08191 0.00000 -0.35796
51 5PX 0.00000 0.00000 0.00000 -0.00069 0.00000
52 5PY -0.01249 -0.00332 -0.00051 0.00000 -0.00830
53 5PZ 0.00280 0.00789 0.00502 0.00000 -0.00480
54 6PX 0.00000 0.00000 0.00000 0.21028 0.00000
55 6PY -0.15744 -0.14673 -0.10670 0.00000 0.24890
56 6PZ 0.17102 0.15079 -0.17680 0.00000 0.01687
57 7PX 0.00000 0.00000 0.00000 2.00824 0.00000
58 7PY -0.51665 -1.78700 -1.16984 0.00000 -0.16370
59 7PZ 0.75160 1.30767 -0.94413 0.00000 1.26212
60 8D 0 0.00005 0.00086 -0.00077 0.00000 0.00116
61 8D+1 0.00000 0.00000 0.00000 0.00027 0.00000
62 8D-1 -0.01224 -0.00958 0.00782 0.00000 0.00855
63 8D+2 -0.01020 -0.00259 -0.00397 0.00000 0.01500
64 8D-2 0.00000 0.00000 0.00000 -0.00138 0.00000
65 9D 0 0.02967 0.05429 -0.20598 0.00000 0.11750
66 9D+1 0.00000 0.00000 0.00000 0.20693 0.00000
67 9D-1 -0.02130 -0.16635 -0.00623 0.00000 -0.16161
68 9D+2 0.06205 -0.14692 -0.11235 0.00000 -0.02459
69 9D-2 0.00000 0.00000 0.00000 -0.22891 0.00000
70 3 H 1S -0.01523 0.03497 -0.03521 0.00000 -0.01556
71 2S -0.81719 -0.01214 -0.07551 0.00000 -0.70210
72 3S -4.31225 -2.11468 -1.25970 0.00000 -2.32382
73 4S -3.78772 -1.14013 -0.08191 0.00000 -0.35796
74 5PX 0.00000 0.00000 0.00000 0.00069 0.00000
75 5PY -0.01249 -0.00332 0.00051 0.00000 0.00830
76 5PZ -0.00280 -0.00789 0.00502 0.00000 -0.00480
77 6PX 0.00000 0.00000 0.00000 -0.21028 0.00000
78 6PY -0.15744 -0.14673 0.10670 0.00000 -0.24890
79 6PZ -0.17102 -0.15079 -0.17680 0.00000 0.01687
80 7PX 0.00000 0.00000 0.00000 -2.00824 0.00000
81 7PY -0.51665 -1.78700 1.16984 0.00000 0.16370
82 7PZ -0.75160 -1.30767 -0.94413 0.00000 1.26212
83 8D 0 -0.00005 -0.00086 -0.00077 0.00000 0.00116
84 8D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
85 8D-1 -0.01224 -0.00958 -0.00782 0.00000 -0.00855
86 8D+2 0.01020 0.00259 -0.00397 0.00000 0.01500
87 8D-2 0.00000 0.00000 0.00000 -0.00138 0.00000
88 9D 0 -0.02967 -0.05429 -0.20598 0.00000 0.11750
89 9D+1 0.00000 0.00000 0.00000 -0.20693 0.00000
90 9D-1 -0.02130 -0.16635 0.00623 0.00000 0.16161
91 9D+2 -0.06205 0.14692 -0.11235 0.00000 -0.02459
92 9D-2 0.00000 0.00000 0.00000 -0.22891 0.00000
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.28166 0.36166 0.41728 0.44828 0.48360
1 1 N 1S 0.00000 0.00000 -0.07091 0.00000 0.00000
2 2S 0.00000 0.00000 0.24310 0.00000 0.00000
3 3S 0.00000 0.00000 0.05198 0.00000 0.00000
4 4S 0.00000 0.00000 8.60855 0.00000 0.00000
5 5S 0.00000 0.00000 8.08410 0.00000 0.00000
6 6PX 0.08208 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.01571 0.00000 -0.16162 0.04531
8 6PZ 0.00000 0.00000 -0.08043 0.00000 0.00000
9 7PX 0.09465 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.03488 0.00000 -0.65164 -0.00725
11 7PZ 0.00000 0.00000 -0.49945 0.00000 0.00000
12 8PX 2.19840 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -1.10335 0.00000 -4.48609 -3.53928
14 8PZ 0.00000 0.00000 -1.93583 0.00000 0.00000
15 9PX 1.47290 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -2.56460 0.00000 -2.42868 -2.23128
17 9PZ 0.00000 0.00000 -0.88555 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00384 0.00000 0.00000
19 10D+1 0.01586 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00514 0.00000 -0.00440 0.00604
21 10D+2 0.00000 0.00000 0.00421 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.02774 0.00000 0.00000
24 11D+1 -0.11534 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.05786 0.00000 0.35991 0.41351
26 11D+2 0.00000 0.00000 -0.17472 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.03974 0.00000 0.00000
29 12D+1 -0.59063 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00799 0.00000 0.20049 2.71633
31 12D+2 0.00000 0.00000 -0.01117 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00864 0.00000 0.00000
34 13F+1 -0.00415 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 -0.00817 0.00000 -0.01748 0.00470
36 13F+2 0.00000 0.00000 0.01790 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00743 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 -0.00589 0.00000 0.01035 0.00131
40 14F 0 0.00000 0.00000 0.01344 0.00000 0.00000
41 14F+1 0.04768 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.12134 0.00000 0.02802 -0.28874
43 14F+2 0.00000 0.00000 0.01976 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.10854 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.05777 0.00000 0.05145 0.09239
47 2 H 1S 0.00000 -0.02652 -0.01432 0.01605 -0.08719
48 2S 0.00000 0.05535 -0.91044 1.14295 1.63786
49 3S 0.00000 -3.48022 -6.44974 12.20604 6.94924
50 4S 0.00000 1.02910 -0.94697 2.27500 1.15503
51 5PX 0.00758 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00825 -0.01353 0.00104 -0.01908
53 5PZ 0.00000 -0.00511 0.00822 -0.01188 0.01161
54 6PX -0.25388 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.27123 0.43159 -0.45512 -0.32597
56 6PZ 0.00000 0.11405 -0.36532 0.49640 0.15307
57 7PX -1.94303 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 3.86596 2.11270 -4.00324 -1.25292
59 7PZ 0.00000 1.65542 -1.79158 2.64426 -0.21706
60 8D 0 0.00000 0.00067 -0.00724 0.00181 -0.00398
61 8D+1 -0.00142 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.01278 0.02216 -0.03329 -0.01688
63 8D+2 0.00000 -0.00604 0.01162 -0.01915 -0.01316
64 8D-2 0.00203 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.33058 -0.02314 0.09579 -0.17358
66 9D+1 -0.19197 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.09295 0.28886 -0.27644 0.21529
68 9D+2 0.00000 0.37878 0.17448 -0.16843 0.10201
69 9D-2 0.26206 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.02652 -0.01432 -0.01605 0.08719
71 2S 0.00000 -0.05535 -0.91044 -1.14295 -1.63786
72 3S 0.00000 3.48022 -6.44974 -12.20604 -6.94924
73 4S 0.00000 -1.02910 -0.94697 -2.27500 -1.15503
74 5PX 0.00758 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 -0.00825 0.01353 0.00104 -0.01908
76 5PZ 0.00000 0.00511 0.00822 0.01188 -0.01161
77 6PX -0.25388 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.27123 -0.43159 -0.45512 -0.32597
79 6PZ 0.00000 -0.11405 -0.36532 -0.49640 -0.15307
80 7PX -1.94303 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 3.86596 -2.11270 -4.00324 -1.25292
82 7PZ 0.00000 -1.65542 -1.79158 -2.64426 0.21706
83 8D 0 0.00000 -0.00067 -0.00724 -0.00181 0.00398
84 8D+1 -0.00142 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.01278 -0.02216 -0.03329 -0.01688
86 8D+2 0.00000 0.00604 0.01162 0.01915 0.01316
87 8D-2 -0.00203 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 -0.33058 -0.02314 -0.09579 0.17358
89 9D+1 -0.19197 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.09295 -0.28886 -0.27644 0.21529
91 9D+2 0.00000 -0.37878 0.17448 0.16843 -0.10201
92 9D-2 -0.26206 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 0.50176 0.53792 0.57156 0.57712 0.74216
1 1 N 1S -0.00398 0.00000 0.00000 -0.01866 0.06146
2 2S -0.14611 0.00000 0.00000 0.02350 -0.13958
3 3S -0.08450 0.00000 0.00000 -0.01526 0.03943
4 4S 2.58976 0.00000 0.00000 2.52047 -3.86760
5 5S 4.45677 0.00000 0.00000 2.27592 -1.41069
6 6PX 0.00000 -0.05035 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00887 0.00000 0.00000 0.02100 -0.06185
9 7PX 0.00000 -0.14762 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.06424 0.00000 0.00000 0.00176 0.06376
48 2S -1.50076 0.00000 0.00000 -0.55052 3.18739
49 3S -2.99953 0.00000 0.00000 -1.87363 0.67418
50 4S -0.27718 0.00000 0.00000 -0.19096 0.14426
51 5PX 0.00000 -0.03093 0.03837 0.00000 0.00000
52 5PY 0.00874 0.00000 0.00000 0.02790 -0.02328
53 5PZ -0.00952 0.00000 0.00000 0.02613 0.03159
54 6PX 0.00000 0.28943 -0.48131 0.00000 0.00000
55 6PY 0.30878 0.00000 0.00000 -0.11666 -0.17241
56 6PZ -0.29067 0.00000 0.00000 -0.51802 0.24713
57 7PX 0.00000 1.45867 -1.98890 0.00000 0.00000
58 7PY -0.52950 0.00000 0.00000 -0.71970 -0.18082
59 7PZ 0.36151 0.00000 0.00000 -1.68873 -0.44454
60 8D 0 -0.00774 0.00000 0.00000 -0.01146 0.01845
61 8D+1 0.00000 -0.00148 -0.00288 0.00000 0.00000
62 8D-1 0.02899 0.00000 0.00000 0.01822 -0.01492
63 8D+2 0.00898 0.00000 0.00000 -0.01020 -0.00032
64 8D-2 0.00000 0.00236 0.00927 0.00000 0.00000
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69 9D-2 0.00000 -0.22445 0.32434 0.00000 0.00000
70 3 H 1S 0.06424 0.00000 0.00000 0.00176 0.06376
71 2S -1.50076 0.00000 0.00000 -0.55052 3.18739
72 3S -2.99953 0.00000 0.00000 -1.87363 0.67418
73 4S -0.27718 0.00000 0.00000 -0.19096 0.14426
74 5PX 0.00000 -0.03093 -0.03837 0.00000 0.00000
75 5PY -0.00874 0.00000 0.00000 -0.02790 0.02328
76 5PZ -0.00952 0.00000 0.00000 0.02613 0.03159
77 6PX 0.00000 0.28943 0.48131 0.00000 0.00000
78 6PY -0.30878 0.00000 0.00000 0.11666 0.17241
79 6PZ -0.29067 0.00000 0.00000 -0.51802 0.24713
80 7PX 0.00000 1.45867 1.98890 0.00000 0.00000
81 7PY 0.52950 0.00000 0.00000 0.71970 0.18082
82 7PZ 0.36151 0.00000 0.00000 -1.68873 -0.44454
83 8D 0 -0.00774 0.00000 0.00000 -0.01146 0.01845
84 8D+1 0.00000 -0.00148 0.00288 0.00000 0.00000
85 8D-1 -0.02899 0.00000 0.00000 -0.01822 0.01492
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92 9D-2 0.00000 0.22445 0.32434 0.00000 0.00000
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.76890 0.79817 0.80459 0.85275 0.89169
1 1 N 1S 0.00000 0.00000 -0.00712 0.00000 0.02260
2 2S 0.00000 0.00000 -0.05360 0.00000 -0.04665
3 3S 0.00000 0.00000 -0.10563 0.00000 0.03543
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6 6PX -0.21644 0.00000 0.00000 -0.07629 0.00000
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9 7PX -0.45206 0.00000 0.00000 -0.14697 0.00000
10 7PY 0.00000 -0.25293 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.07427 0.00000 0.03463
12 8PX 4.24103 0.00000 0.00000 1.96710 0.00000
13 8PY 0.00000 -1.54558 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -5.24657 0.00000 1.57399
15 9PX 0.51199 0.00000 0.00000 0.47098 0.00000
16 9PY 0.00000 -0.42569 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -1.24896 0.00000 0.16429
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21 10D+2 0.00000 0.00000 0.00374 0.00000 -0.02010
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 -0.34067 0.00000 0.00000 -0.21745 0.00000
25 11D-1 0.00000 0.04969 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.38215 0.00000 0.20361
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 2.03319 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.10413 0.00000 1.23111
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.01435 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.01703 0.00000 0.00000 -0.02258 0.00000
39 13F-3 0.00000 -0.00858 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.06987 0.00000 0.00000 0.00000
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48 2S 0.00000 2.25431 -1.88535 0.00000 1.63417
49 3S 0.00000 -1.26885 -4.91173 0.00000 0.40592
50 4S 0.00000 0.27092 -0.47082 0.00000 0.03524
51 5PX 0.03450 0.00000 0.00000 0.01677 0.00000
52 5PY 0.00000 -0.03242 -0.00104 0.00000 -0.01216
53 5PZ 0.00000 0.02356 -0.02510 0.00000 0.02731
54 6PX -0.58373 0.00000 0.00000 -0.25080 0.00000
55 6PY 0.00000 0.07317 1.07846 0.00000 -0.37303
56 6PZ 0.00000 -0.34789 -0.35969 0.00000 -0.11104
57 7PX -1.62135 0.00000 0.00000 -0.94495 0.00000
58 7PY 0.00000 0.84593 0.88669 0.00000 0.39696
59 7PZ 0.00000 -0.35673 0.31027 0.00000 -0.14935
60 8D 0 0.00000 -0.02176 0.00487 0.00000 -0.03372
61 8D+1 -0.00158 0.00000 0.00000 -0.02567 0.00000
62 8D-1 0.00000 0.00954 0.04388 0.00000 -0.02531
63 8D+2 0.00000 0.00914 0.05104 0.00000 -0.00130
64 8D-2 0.02050 0.00000 0.00000 -0.01055 0.00000
65 9D 0 0.00000 0.07597 0.31216 0.00000 0.72584
66 9D+1 -0.78601 0.00000 0.00000 0.43713 0.00000
67 9D-1 0.00000 -0.02617 -0.25281 0.00000 0.44605
68 9D+2 0.00000 -0.07562 0.03900 0.00000 -0.39119
69 9D-2 0.41661 0.00000 0.00000 0.84719 0.00000
70 3 H 1S 0.00000 -0.06879 0.08769 0.00000 0.00022
71 2S 0.00000 -2.25431 -1.88535 0.00000 1.63417
72 3S 0.00000 1.26885 -4.91173 0.00000 0.40592
73 4S 0.00000 -0.27092 -0.47082 0.00000 0.03524
74 5PX 0.03450 0.00000 0.00000 0.01677 0.00000
75 5PY 0.00000 -0.03242 0.00104 0.00000 0.01216
76 5PZ 0.00000 -0.02356 -0.02510 0.00000 0.02731
77 6PX -0.58373 0.00000 0.00000 -0.25080 0.00000
78 6PY 0.00000 0.07317 -1.07846 0.00000 0.37303
79 6PZ 0.00000 0.34789 -0.35969 0.00000 -0.11104
80 7PX -1.62135 0.00000 0.00000 -0.94495 0.00000
81 7PY 0.00000 0.84593 -0.88669 0.00000 -0.39696
82 7PZ 0.00000 0.35673 0.31027 0.00000 -0.14935
83 8D 0 0.00000 0.02176 0.00487 0.00000 -0.03372
84 8D+1 -0.00158 0.00000 0.00000 -0.02567 0.00000
85 8D-1 0.00000 0.00954 -0.04388 0.00000 0.02531
86 8D+2 0.00000 -0.00914 0.05104 0.00000 -0.00130
87 8D-2 -0.02050 0.00000 0.00000 0.01055 0.00000
88 9D 0 0.00000 -0.07597 0.31216 0.00000 0.72584
89 9D+1 -0.78601 0.00000 0.00000 0.43713 0.00000
90 9D-1 0.00000 -0.02617 0.25281 0.00000 -0.44605
91 9D+2 0.00000 0.07562 0.03900 0.00000 -0.39119
92 9D-2 -0.41661 0.00000 0.00000 -0.84719 0.00000
31 32 33 34 35
(A2)--V (B2)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 0.90611 0.90727 1.00168 1.00312 1.00869
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.11941
2 2S 0.00000 0.00000 0.00000 0.00000 -0.09413
3 3S 0.00000 0.00000 0.00000 0.00000 -0.03105
4 4S 0.00000 0.00000 0.00000 0.00000 10.75746
5 5S 0.00000 0.00000 0.00000 0.00000 4.14857
6 6PX 0.00000 0.00000 0.00000 -0.07911 0.00000
7 6PY 0.00000 -0.12244 0.18825 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.12092
9 7PX 0.00000 0.00000 0.00000 -0.61573 0.00000
10 7PY 0.00000 -0.04267 -0.46139 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.38904
12 8PX 0.00000 0.00000 0.00000 -0.38576 0.00000
13 8PY 0.00000 6.83773 -1.13198 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.89225
15 9PX 0.00000 0.00000 0.00000 -0.33976 0.00000
16 9PY 0.00000 2.44861 -0.09379 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.13650
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19 10D+1 0.00000 0.00000 0.00000 -0.01123 0.00000
20 10D-1 0.00000 0.00703 0.03390 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00235
22 10D-2 0.04218 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.16178 0.00000
25 11D-1 0.00000 -0.10464 0.27554 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.27974
27 11D-2 -0.46560 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.24165
29 12D+1 0.00000 0.00000 0.00000 -0.41171 0.00000
30 12D-1 0.00000 -0.99244 -1.50493 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.17704
32 12D-2 -0.31668 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00534
34 13F+1 0.00000 0.00000 0.00000 0.00427 0.00000
35 13F-1 0.00000 0.02038 -0.02781 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01140
37 13F-2 -0.00466 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.01984 0.00000
39 13F-3 0.00000 0.00598 -0.00453 0.00000 0.00000
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44 14F-2 0.18604 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.10149 0.00000
46 14F-3 0.00000 -0.24908 0.11811 0.00000 0.00000
47 2 H 1S 0.00000 0.01944 -0.10707 0.00000 0.07402
48 2S 0.00000 -1.46845 -0.11903 0.00000 -0.77004
49 3S 0.00000 -4.05104 6.56872 0.00000 -5.32805
50 4S 0.00000 -1.10027 0.64542 0.00000 -0.44269
51 5PX 0.00725 0.00000 0.00000 0.02744 0.00000
52 5PY 0.00000 0.04877 0.01882 0.00000 -0.01293
53 5PZ 0.00000 0.03142 -0.00755 0.00000 0.01256
54 6PX 0.06006 0.00000 0.00000 -0.34468 0.00000
55 6PY 0.00000 -0.27014 -0.56932 0.00000 0.64558
56 6PZ 0.00000 -0.70964 0.69641 0.00000 -0.61926
57 7PX 1.17738 0.00000 0.00000 0.48906 0.00000
58 7PY 0.00000 -1.28538 -3.09753 0.00000 1.98020
59 7PZ 0.00000 -2.49981 1.63803 0.00000 -2.01399
60 8D 0 0.00000 -0.00218 -0.00377 0.00000 -0.00546
61 8D+1 -0.00537 0.00000 0.00000 -0.02134 0.00000
62 8D-1 0.00000 0.00693 -0.04706 0.00000 0.01579
63 8D+2 0.00000 0.02335 0.00121 0.00000 0.00339
64 8D-2 0.00235 0.00000 0.00000 0.02390 0.00000
65 9D 0 0.00000 -1.15144 0.57935 0.00000 -0.30160
66 9D+1 0.78539 0.00000 0.00000 0.66608 0.00000
67 9D-1 0.00000 0.27841 -0.57670 0.00000 1.06194
68 9D+2 0.00000 -0.99287 -1.10470 0.00000 0.55773
69 9D-2 -0.87757 0.00000 0.00000 -0.54755 0.00000
70 3 H 1S 0.00000 -0.01944 0.10707 0.00000 0.07402
71 2S 0.00000 1.46845 0.11903 0.00000 -0.77004
72 3S 0.00000 4.05104 -6.56872 0.00000 -5.32805
73 4S 0.00000 1.10027 -0.64542 0.00000 -0.44269
74 5PX -0.00725 0.00000 0.00000 0.02744 0.00000
75 5PY 0.00000 0.04877 0.01882 0.00000 0.01293
76 5PZ 0.00000 -0.03142 0.00755 0.00000 0.01256
77 6PX -0.06006 0.00000 0.00000 -0.34468 0.00000
78 6PY 0.00000 -0.27014 -0.56932 0.00000 -0.64558
79 6PZ 0.00000 0.70964 -0.69641 0.00000 -0.61926
80 7PX -1.17738 0.00000 0.00000 0.48906 0.00000
81 7PY 0.00000 -1.28538 -3.09753 0.00000 -1.98020
82 7PZ 0.00000 2.49981 -1.63803 0.00000 -2.01399
83 8D 0 0.00000 0.00218 0.00377 0.00000 -0.00546
84 8D+1 0.00537 0.00000 0.00000 -0.02134 0.00000
85 8D-1 0.00000 0.00693 -0.04706 0.00000 -0.01579
86 8D+2 0.00000 -0.02335 -0.00121 0.00000 0.00339
87 8D-2 0.00235 0.00000 0.00000 -0.02390 0.00000
88 9D 0 0.00000 1.15144 -0.57935 0.00000 -0.30160
89 9D+1 -0.78539 0.00000 0.00000 0.66608 0.00000
90 9D-1 0.00000 0.27841 -0.57670 0.00000 -1.06194
91 9D+2 0.00000 0.99287 1.10470 0.00000 0.55773
92 9D-2 -0.87757 0.00000 0.00000 0.54755 0.00000
36 37 38 39 40
(B2)--V (B2)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 1.06805 1.10053 1.13331 1.14240 1.29583
1 1 N 1S 0.00000 0.00000 0.00000 -0.02363 0.01871
2 2S 0.00000 0.00000 0.00000 0.07317 -0.44257
3 3S 0.00000 0.00000 0.00000 -0.05178 -0.25059
4 4S 0.00000 0.00000 0.00000 2.78594 9.97139
5 5S 0.00000 0.00000 0.00000 0.67086 4.17270
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.15600 0.14364 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.03768 0.02060
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.52027 -0.25022 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.12864 -0.80368
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -1.62148 -9.42667 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.41666 -0.98939
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 -0.00355 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.61714 1.05588 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.45463 -0.50819
27 11D-2 0.00000 0.00000 -0.02441 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.22999 -1.64048
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 1.23451 2.90715 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 1.45273 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 -0.00921 -0.02613 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00997 0.04554
37 13F-2 0.00000 0.00000 -0.00831 0.00000 0.00000
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39 13F-3 0.03888 0.01726 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.04626 0.00000 0.00000
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46 14F-3 -0.22492 0.21104 0.00000 0.00000 0.00000
47 2 H 1S -0.03843 0.05525 0.00000 -0.03151 -0.03268
48 2S 1.92041 4.78228 0.00000 -2.04246 -3.03115
49 3S 3.72562 12.76929 0.00000 -0.54343 -4.42075
50 4S 0.76125 0.95647 0.00000 -0.01211 -0.28507
51 5PX 0.00000 0.00000 0.00807 0.00000 0.00000
52 5PY -0.01238 -0.05343 0.00000 -0.00115 0.05748
53 5PZ 0.02627 0.03291 0.00000 -0.02589 0.01661
54 6PX 0.00000 0.00000 -0.12658 0.00000 0.00000
55 6PY -1.05644 -1.15832 0.00000 0.37415 0.23337
56 6PZ 0.21414 0.88304 0.00000 -0.48597 -2.00172
57 7PX 0.00000 0.00000 -0.29474 0.00000 0.00000
58 7PY -1.11313 -3.41733 0.00000 -0.66805 -0.07638
59 7PZ 0.89737 0.72481 0.00000 -0.38208 -1.45599
60 8D 0 0.00904 -0.00309 0.00000 -0.01169 -0.05284
61 8D+1 0.00000 0.00000 0.04302 0.00000 0.00000
62 8D-1 -0.02320 -0.09439 0.00000 0.01227 0.11863
63 8D+2 -0.04798 -0.04070 0.00000 0.02908 0.01091
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65 9D 0 -0.85013 -0.41659 0.00000 -0.81170 -0.50566
66 9D+1 0.00000 0.00000 -0.93493 0.00000 0.00000
67 9D-1 -1.31633 0.70012 0.00000 0.28169 -0.11036
68 9D+2 -0.17028 -0.28064 0.00000 -1.07777 -0.12515
69 9D-2 0.00000 0.00000 -1.02450 0.00000 0.00000
70 3 H 1S 0.03843 -0.05525 0.00000 -0.03151 -0.03268
71 2S -1.92041 -4.78228 0.00000 -2.04246 -3.03115
72 3S -3.72562 -12.76929 0.00000 -0.54343 -4.42075
73 4S -0.76125 -0.95647 0.00000 -0.01211 -0.28507
74 5PX 0.00000 0.00000 -0.00807 0.00000 0.00000
75 5PY -0.01238 -0.05343 0.00000 0.00115 -0.05748
76 5PZ -0.02627 -0.03291 0.00000 -0.02589 0.01661
77 6PX 0.00000 0.00000 0.12658 0.00000 0.00000
78 6PY -1.05644 -1.15832 0.00000 -0.37415 -0.23337
79 6PZ -0.21414 -0.88304 0.00000 -0.48597 -2.00172
80 7PX 0.00000 0.00000 0.29474 0.00000 0.00000
81 7PY -1.11313 -3.41733 0.00000 0.66805 0.07638
82 7PZ -0.89737 -0.72481 0.00000 -0.38208 -1.45599
83 8D 0 -0.00904 0.00309 0.00000 -0.01169 -0.05284
84 8D+1 0.00000 0.00000 -0.04302 0.00000 0.00000
85 8D-1 -0.02320 -0.09439 0.00000 -0.01227 -0.11863
86 8D+2 0.04798 0.04070 0.00000 0.02908 0.01091
87 8D-2 0.00000 0.00000 0.04401 0.00000 0.00000
88 9D 0 0.85013 0.41659 0.00000 -0.81170 -0.50566
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90 9D-1 -1.31633 0.70012 0.00000 -0.28169 0.11036
91 9D+2 0.17028 0.28064 0.00000 -1.07777 -0.12515
92 9D-2 0.00000 0.00000 -1.02450 0.00000 0.00000
41 42 43 44 45
(A2)--V (B1)--V (A1)--V (A1)--V (B1)--V
Eigenvalues -- 1.30278 1.37284 1.40494 1.66028 1.66788
1 1 N 1S 0.00000 0.00000 -0.00002 0.01614 0.00000
2 2S 0.00000 0.00000 -0.45067 -0.23317 0.00000
3 3S 0.00000 0.00000 -0.28358 -0.15361 0.00000
4 4S 0.00000 0.00000 10.99410 2.47533 0.00000
5 5S 0.00000 0.00000 4.45545 0.56401 0.00000
6 6PX 0.00000 0.09189 0.00000 0.00000 0.04860
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.06772 -0.00113 0.00000
9 7PX 0.00000 0.55603 0.00000 0.00000 0.17806
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -1.32812 -0.40356 0.00000
12 8PX 0.00000 3.58776 0.00000 0.00000 -0.34572
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -6.01445 -0.73002 0.00000
15 9PX 0.00000 0.66181 0.00000 0.00000 -0.27364
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -1.22685 0.05124 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.01029 -0.03006 0.00000
22 10D-2 -0.05939 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.18912 0.39649 0.00000
24 11D+1 0.00000 0.24140 0.00000 0.00000 -0.54227
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.19178 -0.57306 0.00000
27 11D-2 0.08492 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 1.56678 -0.20758 0.00000
29 12D+1 0.00000 -1.52425 0.00000 0.00000 0.75915
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.37454 0.61248 0.00000
32 12D-2 1.90671 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.03787 0.00472 0.00000
34 13F+1 0.00000 -0.00639 0.00000 0.00000 0.06333
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.06277 0.16016 0.00000
37 13F-2 0.01405 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00172 0.00000 0.00000 -0.07750
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.15024 -1.10359 0.00000
44 14F-2 -0.44424 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 -0.15971 0.00000 0.00000 0.95509
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 -0.00925 0.01843 0.00000
48 2S 0.00000 0.00000 -4.27537 -0.47880 0.00000
49 3S 0.00000 0.00000 -4.45234 -0.88909 0.00000
50 4S 0.00000 0.00000 -0.29260 -0.04024 0.00000
51 5PX 0.06438 0.06861 0.00000 0.00000 0.01096
52 5PY 0.00000 0.00000 -0.00546 0.03019 0.00000
53 5PZ 0.00000 0.00000 -0.04764 -0.02550 0.00000
54 6PX -1.57843 -1.33697 0.00000 0.00000 0.32112
55 6PY 0.00000 0.00000 1.94395 0.51376 0.00000
56 6PZ 0.00000 0.00000 -0.36121 -0.18244 0.00000
57 7PX -1.51921 -1.37938 0.00000 0.00000 0.23984
58 7PY 0.00000 0.00000 0.85373 0.24462 0.00000
59 7PZ 0.00000 0.00000 0.31676 -0.22864 0.00000
60 8D 0 0.00000 0.00000 -0.01930 0.00658 0.00000
61 8D+1 -0.02361 0.01113 0.00000 0.00000 0.01668
62 8D-1 0.00000 0.00000 0.10052 0.09874 0.00000
63 8D+2 0.00000 0.00000 0.09890 0.06809 0.00000
64 8D-2 0.01188 0.00488 0.00000 0.00000 -0.02570
65 9D 0 0.00000 0.00000 0.43496 0.12554 0.00000
66 9D+1 -0.66491 -0.69737 0.00000 0.00000 -0.23434
67 9D-1 0.00000 0.00000 -0.21019 -0.19394 0.00000
68 9D+2 0.00000 0.00000 -0.21754 -0.33127 0.00000
69 9D-2 0.98632 0.79172 0.00000 0.00000 0.23581
70 3 H 1S 0.00000 0.00000 -0.00925 0.01843 0.00000
71 2S 0.00000 0.00000 -4.27537 -0.47880 0.00000
72 3S 0.00000 0.00000 -4.45234 -0.88909 0.00000
73 4S 0.00000 0.00000 -0.29260 -0.04024 0.00000
74 5PX -0.06438 0.06861 0.00000 0.00000 0.01096
75 5PY 0.00000 0.00000 0.00546 -0.03019 0.00000
76 5PZ 0.00000 0.00000 -0.04764 -0.02550 0.00000
77 6PX 1.57843 -1.33697 0.00000 0.00000 0.32112
78 6PY 0.00000 0.00000 -1.94395 -0.51376 0.00000
79 6PZ 0.00000 0.00000 -0.36121 -0.18244 0.00000
80 7PX 1.51921 -1.37938 0.00000 0.00000 0.23984
81 7PY 0.00000 0.00000 -0.85373 -0.24462 0.00000
82 7PZ 0.00000 0.00000 0.31676 -0.22864 0.00000
83 8D 0 0.00000 0.00000 -0.01930 0.00658 0.00000
84 8D+1 0.02361 0.01113 0.00000 0.00000 0.01668
85 8D-1 0.00000 0.00000 -0.10052 -0.09874 0.00000
86 8D+2 0.00000 0.00000 0.09890 0.06809 0.00000
87 8D-2 0.01188 -0.00488 0.00000 0.00000 0.02570
88 9D 0 0.00000 0.00000 0.43496 0.12554 0.00000
89 9D+1 0.66491 -0.69737 0.00000 0.00000 -0.23434
90 9D-1 0.00000 0.00000 0.21019 0.19394 0.00000
91 9D+2 0.00000 0.00000 -0.21754 -0.33127 0.00000
92 9D-2 0.98632 -0.79172 0.00000 0.00000 -0.23581
46 47 48 49 50
(B2)--V (A2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.71215 1.74370 1.76145 1.84236 1.89524
1 1 N 1S 0.00000 0.00000 0.00000 0.00185 0.00000
2 2S 0.00000 0.00000 0.00000 -0.04625 0.00000
3 3S 0.00000 0.00000 0.00000 -0.05644 0.00000
4 4S 0.00000 0.00000 0.00000 3.22957 0.00000
5 5S 0.00000 0.00000 0.00000 0.66368 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.02674
7 6PY -0.06377 0.00000 0.09075 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.05194 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.07031
10 7PY -0.55546 0.00000 0.48383 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.36053 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.05968
13 8PY -0.61555 0.00000 5.30963 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -1.07389 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.09991
16 9PY -0.38932 0.00000 1.30254 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.10703 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.01019 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00499
20 10D-1 -0.02974 0.00000 -0.01296 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.01551 0.00000
22 10D-2 0.00000 0.00720 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.10007 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.09656
25 11D-1 -0.31638 0.00000 -0.05738 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.06203 0.00000
27 11D-2 0.00000 0.40215 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.79347 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.66500
30 12D-1 0.42165 0.00000 -1.03018 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 -0.21779 0.00000
32 12D-2 0.00000 -0.74454 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 -0.10307 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.10366
35 13F-1 0.08394 0.00000 0.00366 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 -0.00097 0.00000
37 13F-2 0.00000 -0.09613 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.07078
39 13F-3 -0.08965 0.00000 -0.03472 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 1.58178 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.31471
42 14F-1 -0.83219 0.00000 -0.06436 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.33137 0.00000
44 14F-2 0.00000 1.35093 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.96272
46 14F-3 0.83949 0.00000 0.29483 0.00000 0.00000
47 2 H 1S 0.06354 0.00000 0.00580 0.05942 0.00000
48 2S 0.84200 0.00000 -1.45147 -1.49495 0.00000
49 3S 1.54102 0.00000 -1.82527 -0.76809 0.00000
50 4S 0.29989 0.00000 -0.55853 -0.07346 0.00000
51 5PX 0.00000 0.01685 0.00000 0.00000 -0.00055
52 5PY 0.02677 0.00000 0.05134 0.00723 0.00000
53 5PZ -0.02748 0.00000 0.05793 -0.02222 0.00000
54 6PX 0.00000 0.44280 0.00000 0.00000 0.10578
55 6PY -0.56148 0.00000 -1.08804 -0.00834 0.00000
56 6PZ 0.27644 0.00000 -1.52717 -0.48541 0.00000
57 7PX 0.00000 0.21115 0.00000 0.00000 -0.07902
58 7PY -0.43044 0.00000 -1.02958 0.25075 0.00000
59 7PZ 0.30260 0.00000 -1.54659 -0.25560 0.00000
60 8D 0 -0.01674 0.00000 0.00651 -0.04024 0.00000
61 8D+1 0.00000 0.03415 0.00000 0.00000 0.01871
62 8D-1 0.03318 0.00000 0.00108 0.00834 0.00000
63 8D+2 0.00928 0.00000 0.02635 -0.05197 0.00000
64 8D-2 0.00000 -0.03925 0.00000 0.00000 0.00699
65 9D 0 0.34715 0.00000 -0.89110 0.57147 0.00000
66 9D+1 0.00000 -0.32165 0.00000 0.00000 0.63771
67 9D-1 -0.37671 0.00000 0.75870 0.26063 0.00000
68 9D+2 -0.49014 0.00000 -1.17572 -0.12046 0.00000
69 9D-2 0.00000 0.20219 0.00000 0.00000 0.43001
70 3 H 1S -0.06354 0.00000 -0.00580 0.05942 0.00000
71 2S -0.84200 0.00000 1.45147 -1.49495 0.00000
72 3S -1.54102 0.00000 1.82527 -0.76809 0.00000
73 4S -0.29989 0.00000 0.55853 -0.07346 0.00000
74 5PX 0.00000 -0.01685 0.00000 0.00000 -0.00055
75 5PY 0.02677 0.00000 0.05134 -0.00723 0.00000
76 5PZ 0.02748 0.00000 -0.05793 -0.02222 0.00000
77 6PX 0.00000 -0.44280 0.00000 0.00000 0.10578
78 6PY -0.56148 0.00000 -1.08804 0.00834 0.00000
79 6PZ -0.27644 0.00000 1.52717 -0.48541 0.00000
80 7PX 0.00000 -0.21115 0.00000 0.00000 -0.07902
81 7PY -0.43044 0.00000 -1.02958 -0.25075 0.00000
82 7PZ -0.30260 0.00000 1.54659 -0.25560 0.00000
83 8D 0 0.01674 0.00000 -0.00651 -0.04024 0.00000
84 8D+1 0.00000 -0.03415 0.00000 0.00000 0.01871
85 8D-1 0.03318 0.00000 0.00108 -0.00834 0.00000
86 8D+2 -0.00928 0.00000 -0.02635 -0.05197 0.00000
87 8D-2 0.00000 -0.03925 0.00000 0.00000 -0.00699
88 9D 0 -0.34715 0.00000 0.89110 0.57147 0.00000
89 9D+1 0.00000 0.32165 0.00000 0.00000 0.63771
90 9D-1 -0.37671 0.00000 0.75870 -0.26063 0.00000
91 9D+2 0.49014 0.00000 1.17572 -0.12046 0.00000
92 9D-2 0.00000 0.20219 0.00000 0.00000 -0.43001
51 52 53 54 55
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 2.00759 2.01990 2.10317 2.12109 2.22233
1 1 N 1S 0.00000 -0.00461 0.00000 0.00000 0.03454
2 2S 0.00000 0.04169 0.00000 0.00000 -1.24249
3 3S 0.00000 -0.20377 0.00000 0.00000 -0.81893
4 4S 0.00000 16.47395 0.00000 0.00000 6.08587
5 5S 0.00000 4.90993 0.00000 0.00000 0.41216
6 6PX 0.00000 0.00000 0.23556 0.00000 0.00000
7 6PY -0.23017 0.00000 0.00000 0.12634 0.00000
8 6PZ 0.00000 -0.25048 0.00000 0.00000 0.16992
9 7PX 0.00000 0.00000 0.52825 0.00000 0.00000
10 7PY -1.91660 0.00000 0.00000 0.99458 0.00000
11 7PZ 0.00000 -1.75775 0.00000 0.00000 -0.31147
12 8PX 0.00000 0.00000 4.69434 0.00000 0.00000
13 8PY 3.00419 0.00000 0.00000 9.01084 0.00000
14 8PZ 0.00000 -7.95483 0.00000 0.00000 -3.22633
15 9PX 0.00000 0.00000 0.37388 0.00000 0.00000
16 9PY 0.27437 0.00000 0.00000 1.15279 0.00000
17 9PZ 0.00000 -0.70691 0.00000 0.00000 -0.06173
18 10D 0 0.00000 -0.01191 0.00000 0.00000 0.02159
19 10D+1 0.00000 0.00000 0.03045 0.00000 0.00000
20 10D-1 0.01783 0.00000 0.00000 -0.01952 0.00000
21 10D+2 0.00000 0.01589 0.00000 0.00000 -0.02793
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.21741 0.00000 0.00000 -0.80435
24 11D+1 0.00000 0.00000 -1.74133 0.00000 0.00000
25 11D-1 -0.15223 0.00000 0.00000 -1.14561 0.00000
26 11D+2 0.00000 -1.62799 0.00000 0.00000 -1.57969
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.93858 0.00000 0.00000 -0.00889
29 12D+1 0.00000 0.00000 -1.21580 0.00000 0.00000
30 12D-1 -2.31460 0.00000 0.00000 -0.91513 0.00000
31 12D+2 0.00000 -1.04162 0.00000 0.00000 -1.61961
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.03971 0.00000 0.00000 0.07981
34 13F+1 0.00000 0.00000 -0.01146 0.00000 0.00000
35 13F-1 -0.02560 0.00000 0.00000 0.10313 0.00000
36 13F+2 0.00000 0.02977 0.00000 0.00000 0.14959
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.04165 0.00000 0.00000
39 13F-3 0.03625 0.00000 0.00000 0.06042 0.00000
40 14F 0 0.00000 -0.20296 0.00000 0.00000 0.52990
41 14F+1 0.00000 0.00000 0.59238 0.00000 0.00000
42 14F-1 0.80992 0.00000 0.00000 -1.42791 0.00000
43 14F+2 0.00000 1.11975 0.00000 0.00000 0.90766
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -1.12746 0.00000 0.00000
46 14F-3 -0.53928 0.00000 0.00000 -1.60814 0.00000
47 2 H 1S 0.17954 0.04026 0.00000 0.00607 0.38666
48 2S -1.24896 -7.53378 0.00000 -3.96816 -5.46119
49 3S 2.22031 -5.15036 0.00000 -7.45518 0.10085
50 4S 0.13353 -0.36530 0.00000 -0.60514 0.02632
51 5PX 0.00000 0.00000 0.05359 0.00000 0.00000
52 5PY 0.09565 0.01130 0.00000 0.03107 0.17916
53 5PZ -0.06655 -0.04973 0.00000 0.01152 -0.11394
54 6PX 0.00000 0.00000 -2.42110 0.00000 0.00000
55 6PY -1.86746 2.47646 0.00000 -0.52620 -0.38367
56 6PZ 1.52309 -0.85107 0.00000 -2.52807 -0.81222
57 7PX 0.00000 0.00000 -1.26164 0.00000 0.00000
58 7PY -1.55750 1.00711 0.00000 1.31228 -0.87556
59 7PZ 0.90444 -0.30800 0.00000 -1.55621 0.30867
60 8D 0 0.02675 0.00515 0.00000 -0.06662 -0.07697
61 8D+1 0.00000 0.00000 -0.05696 0.00000 0.00000
62 8D-1 -0.07216 0.08664 0.00000 0.07259 0.17844
63 8D+2 -0.02987 0.07384 0.00000 0.03747 0.06229
64 8D-2 0.00000 0.00000 0.04817 0.00000 0.00000
65 9D 0 0.09789 0.06475 0.00000 -0.85301 -0.39366
66 9D+1 0.00000 0.00000 -0.58769 0.00000 0.00000
67 9D-1 -1.04776 -0.15174 0.00000 -0.32589 -0.73354
68 9D+2 -0.79521 0.22656 0.00000 -0.10523 -0.79265
69 9D-2 0.00000 0.00000 0.86131 0.00000 0.00000
70 3 H 1S -0.17954 0.04026 0.00000 -0.00607 0.38666
71 2S 1.24896 -7.53378 0.00000 3.96816 -5.46119
72 3S -2.22031 -5.15036 0.00000 7.45518 0.10085
73 4S -0.13353 -0.36530 0.00000 0.60514 0.02632
74 5PX 0.00000 0.00000 0.05359 0.00000 0.00000
75 5PY 0.09565 -0.01130 0.00000 0.03107 -0.17916
76 5PZ 0.06655 -0.04973 0.00000 -0.01152 -0.11394
77 6PX 0.00000 0.00000 -2.42110 0.00000 0.00000
78 6PY -1.86746 -2.47646 0.00000 -0.52620 0.38367
79 6PZ -1.52309 -0.85107 0.00000 2.52807 -0.81222
80 7PX 0.00000 0.00000 -1.26164 0.00000 0.00000
81 7PY -1.55750 -1.00711 0.00000 1.31228 0.87556
82 7PZ -0.90444 -0.30800 0.00000 1.55621 0.30867
83 8D 0 -0.02675 0.00515 0.00000 0.06662 -0.07697
84 8D+1 0.00000 0.00000 -0.05696 0.00000 0.00000
85 8D-1 -0.07216 -0.08664 0.00000 0.07259 -0.17844
86 8D+2 0.02987 0.07384 0.00000 -0.03747 0.06229
87 8D-2 0.00000 0.00000 -0.04817 0.00000 0.00000
88 9D 0 -0.09789 0.06475 0.00000 0.85301 -0.39366
89 9D+1 0.00000 0.00000 -0.58769 0.00000 0.00000
90 9D-1 -1.04776 0.15174 0.00000 -0.32589 0.73354
91 9D+2 0.79521 0.22656 0.00000 0.10523 -0.79265
92 9D-2 0.00000 0.00000 -0.86131 0.00000 0.00000
56 57 58 59 60
(B2)--V (A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 2.33380 2.35040 2.44518 3.28355 3.32195
1 1 N 1S 0.00000 0.00000 -0.04127 -0.01036 0.00000
2 2S 0.00000 0.00000 1.00680 0.84164 0.00000
3 3S 0.00000 0.00000 0.47906 0.43240 0.00000
4 4S 0.00000 0.00000 8.00255 3.04131 0.00000
5 5S 0.00000 0.00000 1.61431 -0.16853 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.12346 0.00000 0.00000 0.00000 0.18975
8 6PZ 0.00000 0.00000 -0.12954 0.16434 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -2.62847 0.00000 0.00000 0.00000 -1.43110
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 8.71894 0.00000 -2.62986 -1.87727 2.85453
49 3S 8.59538 0.00000 -2.60824 -0.36118 1.25494
50 4S 0.75725 0.00000 -0.14324 -0.02419 0.22063
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58 7PY -2.47013 0.00000 0.33552 0.61971 -0.29084
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71 2S -8.71894 0.00000 -2.62986 -1.87727 -2.85453
72 3S -8.59538 0.00000 -2.60824 -0.36118 -1.25494
73 4S -0.75725 0.00000 -0.14324 -0.02419 -0.22063
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75 5PY -0.08109 0.00000 -0.00339 -0.11800 -0.24480
76 5PZ -0.09153 0.00000 0.07729 -0.18441 -0.20878
77 6PX 0.00000 -2.82149 0.00000 0.00000 0.00000
78 6PY -3.96734 0.00000 -0.06597 -1.12392 -0.45978
79 6PZ -0.78101 0.00000 -2.73355 -0.05809 -1.13170
80 7PX 0.00000 -1.20378 0.00000 0.00000 0.00000
81 7PY -2.47013 0.00000 -0.33552 -0.61971 -0.29084
82 7PZ -0.75074 0.00000 -1.49934 -0.15038 -0.55187
83 8D 0 0.03621 0.00000 -0.04663 -0.05499 0.14131
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85 8D-1 -0.17434 0.00000 0.03056 0.07800 -0.07177
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92 9D-2 0.00000 -0.98847 0.00000 0.00000 0.00000
61 62 63 64 65
(B1)--V (A2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 3.56005 3.92780 3.96815 3.99539 4.00081
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4 4S 0.00000 0.00000 9.21697 0.00000 7.81468
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8 6PZ 0.00000 0.00000 0.76061 0.00000 0.77596
9 7PX 1.59041 0.00000 0.00000 -0.11275 0.00000
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11 7PZ 0.00000 0.00000 -2.18879 0.00000 -1.94414
12 8PX 0.74537 0.00000 0.00000 0.76057 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -2.78496 0.00000 -1.53037
15 9PX 0.24937 0.00000 0.00000 0.06447 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 -0.27191 0.00000 0.00000 0.00000
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49 3S 0.00000 0.00000 -3.15322 0.00000 -2.60757
50 4S 0.00000 0.00000 -0.18751 0.00000 -0.15775
51 5PX -0.00096 -0.46231 0.00000 0.41854 0.00000
52 5PY 0.00000 0.00000 -0.17583 0.00000 -0.06744
53 5PZ 0.00000 0.00000 0.20093 0.00000 0.12095
54 6PX -0.59031 0.32117 0.00000 -0.41934 0.00000
55 6PY 0.00000 0.00000 1.63285 0.00000 0.85124
56 6PZ 0.00000 0.00000 -1.15203 0.00000 -1.29163
57 7PX -0.36565 0.09499 0.00000 -0.20645 0.00000
58 7PY 0.00000 0.00000 0.71234 0.00000 0.45324
59 7PZ 0.00000 0.00000 -0.42295 0.00000 -0.65847
60 8D 0 0.00000 0.00000 -0.43605 0.00000 0.20767
61 8D+1 0.15719 0.39868 0.00000 0.57801 0.00000
62 8D-1 0.00000 0.00000 0.04318 0.00000 0.45496
63 8D+2 0.00000 0.00000 0.41200 0.00000 -0.42842
64 8D-2 -0.21218 0.49641 0.00000 0.35288 0.00000
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66 9D+1 -0.38713 -0.14216 0.00000 -0.10524 0.00000
67 9D-1 0.00000 0.00000 0.20072 0.00000 0.08504
68 9D+2 0.00000 0.00000 0.00386 0.00000 0.26044
69 9D-2 0.39321 -0.43830 0.00000 0.14667 0.00000
70 3 H 1S 0.00000 0.00000 0.00811 0.00000 -0.05953
71 2S 0.00000 0.00000 -3.58289 0.00000 -2.93218
72 3S 0.00000 0.00000 -3.15322 0.00000 -2.60757
73 4S 0.00000 0.00000 -0.18751 0.00000 -0.15775
74 5PX -0.00096 0.46231 0.00000 0.41854 0.00000
75 5PY 0.00000 0.00000 0.17583 0.00000 0.06744
76 5PZ 0.00000 0.00000 0.20093 0.00000 0.12095
77 6PX -0.59031 -0.32117 0.00000 -0.41934 0.00000
78 6PY 0.00000 0.00000 -1.63285 0.00000 -0.85124
79 6PZ 0.00000 0.00000 -1.15203 0.00000 -1.29163
80 7PX -0.36565 -0.09499 0.00000 -0.20645 0.00000
81 7PY 0.00000 0.00000 -0.71234 0.00000 -0.45324
82 7PZ 0.00000 0.00000 -0.42295 0.00000 -0.65847
83 8D 0 0.00000 0.00000 -0.43605 0.00000 0.20767
84 8D+1 0.15719 -0.39868 0.00000 0.57801 0.00000
85 8D-1 0.00000 0.00000 -0.04318 0.00000 -0.45496
86 8D+2 0.00000 0.00000 0.41200 0.00000 -0.42842
87 8D-2 0.21218 0.49641 0.00000 -0.35288 0.00000
88 9D 0 0.00000 0.00000 0.11114 0.00000 -0.02987
89 9D+1 -0.38713 0.14216 0.00000 -0.10524 0.00000
90 9D-1 0.00000 0.00000 -0.20072 0.00000 -0.08504
91 9D+2 0.00000 0.00000 0.00386 0.00000 0.26044
92 9D-2 -0.39321 -0.43830 0.00000 -0.14667 0.00000
66 67 68 69 70
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 4.07012 4.14266 4.17529 4.22898 4.30312
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.02844
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04172
3 3S 0.00000 0.00000 0.00000 0.00000 0.01559
4 4S 0.00000 0.00000 0.00000 0.00000 -1.25843
5 5S 0.00000 0.00000 0.00000 0.00000 -0.59834
6 6PX 0.00000 0.00000 -0.00699 0.00000 0.00000
7 6PY 0.18029 0.00000 0.00000 -0.36532 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.15872
9 7PX 0.00000 0.00000 0.19053 0.00000 0.00000
10 7PY -0.98183 0.00000 0.00000 0.85006 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.68303
12 8PX 0.00000 0.00000 1.31709 0.00000 0.00000
13 8PY 0.36316 0.00000 0.00000 3.54373 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.14275
15 9PX 0.00000 0.00000 0.10045 0.00000 0.00000
16 9PY 0.05348 0.00000 0.00000 0.74562 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.29675
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24 11D+1 0.00000 0.00000 0.10566 0.00000 0.00000
25 11D-1 0.24695 0.00000 0.00000 -0.49383 0.00000
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27 11D-2 0.00000 -0.26655 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 -0.49616 0.00000 0.00000
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32 12D-2 0.00000 0.65432 0.00000 0.00000 0.00000
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37 13F-2 0.00000 -0.34831 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 -0.27599 0.00000 0.00000
39 13F-3 0.21611 0.00000 0.00000 -0.08083 0.00000
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46 14F-3 -0.49907 0.00000 0.00000 -0.04742 0.00000
47 2 H 1S 0.11574 0.00000 0.00000 0.10270 -0.09767
48 2S 0.33924 0.00000 0.00000 -2.07389 0.60980
49 3S 1.45507 0.00000 0.00000 -1.45711 0.54007
50 4S 0.06253 0.00000 0.00000 -0.34751 0.04298
51 5PX 0.00000 0.67059 0.72507 0.00000 0.00000
52 5PY 0.14065 0.00000 0.00000 0.42438 0.67164
53 5PZ -0.35859 0.00000 0.00000 0.48648 0.54584
54 6PX 0.00000 -0.54980 -0.90408 0.00000 0.00000
55 6PY -1.00598 0.00000 0.00000 -0.25472 -1.27189
56 6PZ 0.52185 0.00000 0.00000 -1.04647 -1.08850
57 7PX 0.00000 -0.25317 -0.33075 0.00000 0.00000
58 7PY -0.74329 0.00000 0.00000 -0.36915 -0.34758
59 7PZ 0.18024 0.00000 0.00000 -0.76195 -0.38778
60 8D 0 -0.37583 0.00000 0.00000 0.17374 -0.36008
61 8D+1 0.00000 0.41384 -0.36172 0.00000 0.00000
62 8D-1 -0.51255 0.00000 0.00000 -0.25041 0.10472
63 8D+2 0.31943 0.00000 0.00000 0.32552 -0.28024
64 8D-2 0.00000 0.29596 -0.24489 0.00000 0.00000
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66 9D+1 0.00000 -0.39028 -0.18810 0.00000 0.00000
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68 9D+2 -0.31751 0.00000 0.00000 -0.53039 -0.06280
69 9D-2 0.00000 -0.04576 0.26432 0.00000 0.00000
70 3 H 1S -0.11574 0.00000 0.00000 -0.10270 -0.09767
71 2S -0.33924 0.00000 0.00000 2.07389 0.60980
72 3S -1.45507 0.00000 0.00000 1.45711 0.54007
73 4S -0.06253 0.00000 0.00000 0.34751 0.04298
74 5PX 0.00000 -0.67059 0.72507 0.00000 0.00000
75 5PY 0.14065 0.00000 0.00000 0.42438 -0.67164
76 5PZ 0.35859 0.00000 0.00000 -0.48648 0.54584
77 6PX 0.00000 0.54980 -0.90408 0.00000 0.00000
78 6PY -1.00598 0.00000 0.00000 -0.25472 1.27189
79 6PZ -0.52185 0.00000 0.00000 1.04647 -1.08850
80 7PX 0.00000 0.25317 -0.33075 0.00000 0.00000
81 7PY -0.74329 0.00000 0.00000 -0.36915 0.34758
82 7PZ -0.18024 0.00000 0.00000 0.76195 -0.38778
83 8D 0 0.37583 0.00000 0.00000 -0.17374 -0.36008
84 8D+1 0.00000 -0.41384 -0.36172 0.00000 0.00000
85 8D-1 -0.51255 0.00000 0.00000 -0.25041 -0.10472
86 8D+2 -0.31943 0.00000 0.00000 -0.32552 -0.28024
87 8D-2 0.00000 0.29596 0.24489 0.00000 0.00000
88 9D 0 -0.10526 0.00000 0.00000 0.41516 -0.36001
89 9D+1 0.00000 0.39028 -0.18810 0.00000 0.00000
90 9D-1 -0.19759 0.00000 0.00000 0.44795 0.01573
91 9D+2 0.31751 0.00000 0.00000 0.53039 -0.06280
92 9D-2 0.00000 -0.04576 -0.26432 0.00000 0.00000
71 72 73 74 75
(B2)--V (A1)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 4.40530 4.52176 4.64308 4.67840 4.80047
1 1 N 1S 0.00000 -0.01150 0.00000 0.00000 0.00000
2 2S 0.00000 0.92941 0.00000 0.00000 0.00000
3 3S 0.00000 0.65681 0.00000 0.00000 0.00000
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7 6PY -0.95568 0.00000 0.12023 0.00000 0.00000
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10 7PY 2.57399 0.00000 -3.28978 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 2.18759
13 8PY -1.17935 0.00000 -4.06057 0.00000 0.00000
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30 12D-1 1.03101 0.00000 0.32572 0.00000 0.00000
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52 5PY -0.58345 -0.12007 -0.05441 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.68702 -0.43773
62 8D-1 -0.11923 0.38655 -0.64827 0.00000 0.00000
63 8D+2 0.04495 0.40676 -0.53954 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 -0.66099 0.71803
65 9D 0 -0.17816 -0.03939 0.09117 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.25697 -0.24929
67 9D-1 0.69536 0.08254 -0.41627 0.00000 0.00000
68 9D+2 0.55350 0.17156 -0.05791 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 -0.39772 0.35805
70 3 H 1S -0.33451 0.22688 0.31109 0.00000 0.00000
71 2S 0.69977 0.84306 -4.42362 0.00000 0.00000
72 3S 1.09332 -0.54552 -4.42590 0.00000 0.00000
73 4S 0.13890 -0.02936 -0.36431 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.38246 0.38013
75 5PY -0.58345 0.12007 -0.05441 0.00000 0.00000
76 5PZ -0.16802 0.31286 0.26013 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 -2.11631 -1.93876
78 6PY 1.50545 -0.95648 -1.85317 0.00000 0.00000
79 6PZ 1.50642 -0.01058 -2.47275 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 -0.41127 -0.49772
81 7PY 0.70826 -0.22392 -1.06740 0.00000 0.00000
82 7PZ 0.55914 -0.16113 -0.91631 0.00000 0.00000
83 8D 0 0.16910 0.34016 -0.38195 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 -0.68702 -0.43773
85 8D-1 -0.11923 -0.38655 -0.64827 0.00000 0.00000
86 8D+2 -0.04495 0.40676 0.53954 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 -0.66099 -0.71803
88 9D 0 0.17816 -0.03939 -0.09117 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 -0.25697 -0.24929
90 9D-1 0.69536 -0.08254 -0.41627 0.00000 0.00000
91 9D+2 -0.55350 0.17156 0.05791 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 -0.39772 -0.35805
76 77 78 79 80
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 4.87528 4.96058 5.04465 5.12301 5.22402
1 1 N 1S -0.10750 0.00000 -0.09626 0.00000 0.00000
2 2S 0.44375 0.00000 0.07389 0.00000 0.00000
3 3S 0.24510 0.00000 -0.00025 0.00000 0.00000
4 4S 8.54851 0.00000 9.44442 0.00000 0.00000
5 5S 1.62162 0.00000 2.09418 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17845
7 6PY 0.00000 0.24216 0.00000 -0.70699 0.00000
8 6PZ -0.02494 0.00000 0.55324 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.52537
10 7PY 0.00000 -2.19212 0.00000 3.81389 0.00000
11 7PZ -1.30064 0.00000 -2.54349 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.85879
13 8PY 0.00000 -0.40219 0.00000 6.52688 0.00000
14 8PZ -2.57436 0.00000 -4.79756 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.02338
16 9PY 0.00000 -0.07407 0.00000 0.78312 0.00000
17 9PZ -0.13741 0.00000 -0.37886 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.85648
20 10D-1 0.00000 -0.21944 0.00000 0.38109 0.00000
21 10D+2 0.47794 0.00000 0.41658 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.84639 0.00000 1.18030 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.98677
25 11D-1 0.00000 2.31042 0.00000 -2.58396 0.00000
26 11D+2 -2.18980 0.00000 -1.17464 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.37314 0.00000 0.74762 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.21935
30 12D-1 0.00000 0.47052 0.00000 -1.47875 0.00000
31 12D+2 -0.70935 0.00000 -0.75636 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.39983 0.00000 0.56897 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.57267
35 13F-1 0.00000 -0.21505 0.00000 -0.20034 0.00000
36 13F+2 0.45837 0.00000 -0.37778 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.70826
39 13F-3 0.00000 -0.01338 0.00000 0.66247 0.00000
40 14F 0 0.98191 0.00000 -0.41353 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.49067
42 14F-1 0.00000 -1.14713 0.00000 0.34184 0.00000
43 14F+2 0.54061 0.00000 0.85047 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.18280
46 14F-3 0.00000 -0.34477 0.00000 -0.81376 0.00000
47 2 H 1S -0.21861 0.12770 -0.02891 -0.03132 0.00000
48 2S -4.68920 3.99930 -5.35655 -6.48045 0.00000
49 3S -1.88596 1.95056 -2.14305 -5.49810 0.00000
50 4S -0.10658 0.14057 -0.13940 -0.48594 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01262
52 5PY 0.24041 0.32189 0.35491 0.38930 0.00000
53 5PZ -0.41110 0.58756 -0.40748 -0.09076 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.57785
55 6PY 0.51597 -3.44938 1.57541 1.60477 0.00000
56 6PZ -1.64328 -0.47573 -0.10990 -1.94912 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.18974
58 7PY 0.10084 -0.92326 0.27921 1.25765 0.00000
59 7PZ -0.34309 -0.06716 0.05030 -0.78392 0.00000
60 8D 0 -0.49442 -0.65522 0.27621 -0.18186 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.19861
62 8D-1 0.59229 -0.28026 0.20505 0.51159 0.00000
63 8D+2 0.14145 -0.61024 0.33869 -0.02577 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00035
65 9D 0 -0.07024 -0.64049 -0.00424 -0.12980 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03353
67 9D-1 -0.10473 -0.10083 -0.34446 0.08083 0.00000
68 9D+2 -0.36866 -0.64170 0.00180 0.21305 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.36594
70 3 H 1S -0.21861 -0.12770 -0.02891 0.03132 0.00000
71 2S -4.68920 -3.99930 -5.35655 6.48045 0.00000
72 3S -1.88596 -1.95056 -2.14305 5.49810 0.00000
73 4S -0.10658 -0.14057 -0.13940 0.48594 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.01262
75 5PY -0.24041 0.32189 -0.35491 0.38930 0.00000
76 5PZ -0.41110 -0.58756 -0.40748 0.09076 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.57785
78 6PY -0.51597 -3.44938 -1.57541 1.60477 0.00000
79 6PZ -1.64328 0.47573 -0.10990 1.94912 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.18974
81 7PY -0.10084 -0.92326 -0.27921 1.25765 0.00000
82 7PZ -0.34309 0.06716 0.05030 0.78392 0.00000
83 8D 0 -0.49442 0.65522 0.27621 0.18186 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.19861
85 8D-1 -0.59229 -0.28026 -0.20505 0.51159 0.00000
86 8D+2 0.14145 0.61024 0.33869 0.02577 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00035
88 9D 0 -0.07024 0.64049 -0.00424 0.12980 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.03353
90 9D-1 0.10473 -0.10083 0.34446 0.08083 0.00000
91 9D+2 -0.36866 0.64170 0.00180 -0.21305 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.36594
81 82 83 84 85
(B1)--V (A2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 5.25573 5.37640 5.46984 5.87134 5.91769
1 1 N 1S 0.00000 0.00000 0.09098 0.00000 0.07004
2 2S 0.00000 0.00000 -0.19133 0.00000 0.62410
3 3S 0.00000 0.00000 -0.32591 0.00000 0.32422
4 4S 0.00000 0.00000 -0.89345 0.00000 -0.82508
5 5S 0.00000 0.00000 0.07452 0.00000 0.13477
6 6PX 0.24857 0.00000 0.00000 0.25096 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.35837 0.00000 -0.53998
9 7PX -0.72465 0.00000 0.00000 -0.85884 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.35656 0.00000 1.15815
12 8PX -0.71899 0.00000 0.00000 0.83359 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.75286 0.00000 0.62875
15 9PX 0.06517 0.00000 0.00000 0.15422 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.01536 0.00000 -0.05931
18 10D 0 0.00000 0.00000 -1.15575 0.00000 -0.41015
19 10D+1 -0.73887 0.00000 0.00000 0.51015 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.02832 0.00000 -0.31669
22 10D-2 0.00000 -1.17982 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 1.82889 0.00000 -0.90566
24 11D+1 1.04111 0.00000 0.00000 0.25416 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.78672 0.00000 0.09964
27 11D-2 0.00000 1.85838 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.22319 0.00000 -0.08986
29 12D+1 -0.23315 0.00000 0.00000 -0.25348 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.46249 0.00000 -0.01418
32 12D-2 0.00000 0.12896 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.37300 0.00000 0.45442
34 13F+1 -0.95540 0.00000 0.00000 -0.39366 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.08181 0.00000 -0.55953
37 13F-2 0.00000 -0.58352 0.00000 0.00000 0.00000
38 13F+3 -0.06213 0.00000 0.00000 1.02581 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 -0.34716 0.00000 0.07520
41 14F+1 0.35089 0.00000 0.00000 0.06148 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 -0.21352 0.00000 0.00918
44 14F-2 0.00000 -0.34839 0.00000 0.00000 0.00000
45 14F+3 0.30074 0.00000 0.00000 -0.28481 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 -0.00586 0.00000 0.42734
48 2S 0.00000 0.00000 0.90774 0.00000 0.41419
49 3S 0.00000 0.00000 -0.02379 0.00000 -0.16098
50 4S 0.00000 0.00000 -0.02714 0.00000 -0.01387
51 5PX 0.05996 -0.05801 0.00000 0.49305 0.00000
52 5PY 0.00000 0.00000 -0.02390 0.00000 -0.60774
53 5PZ 0.00000 0.00000 0.15347 0.00000 0.03022
54 6PX 0.59726 -1.14906 0.00000 -0.08615 0.00000
55 6PY 0.00000 0.00000 0.44185 0.00000 0.00948
56 6PZ 0.00000 0.00000 1.05802 0.00000 -0.69096
57 7PX 0.08272 -0.25274 0.00000 -0.32836 0.00000
58 7PY 0.00000 0.00000 0.31619 0.00000 0.09187
59 7PZ 0.00000 0.00000 0.14830 0.00000 -0.02260
60 8D 0 0.00000 0.00000 0.11586 0.00000 -0.53021
61 8D+1 -0.08184 -0.19577 0.00000 0.45005 0.00000
62 8D-1 0.00000 0.00000 -0.41919 0.00000 0.46934
63 8D+2 0.00000 0.00000 0.06074 0.00000 -0.37378
64 8D-2 -0.33764 0.18162 0.00000 -0.57183 0.00000
65 9D 0 0.00000 0.00000 0.40225 0.00000 0.00446
66 9D+1 0.34124 -0.35198 0.00000 -0.15161 0.00000
67 9D-1 0.00000 0.00000 0.00579 0.00000 0.13472
68 9D+2 0.00000 0.00000 0.26261 0.00000 0.20606
69 9D-2 -0.08139 0.41255 0.00000 0.14130 0.00000
70 3 H 1S 0.00000 0.00000 -0.00586 0.00000 0.42734
71 2S 0.00000 0.00000 0.90774 0.00000 0.41419
72 3S 0.00000 0.00000 -0.02379 0.00000 -0.16098
73 4S 0.00000 0.00000 -0.02714 0.00000 -0.01387
74 5PX 0.05996 0.05801 0.00000 0.49305 0.00000
75 5PY 0.00000 0.00000 0.02390 0.00000 0.60774
76 5PZ 0.00000 0.00000 0.15347 0.00000 0.03022
77 6PX 0.59726 1.14906 0.00000 -0.08615 0.00000
78 6PY 0.00000 0.00000 -0.44185 0.00000 -0.00948
79 6PZ 0.00000 0.00000 1.05802 0.00000 -0.69096
80 7PX 0.08272 0.25274 0.00000 -0.32836 0.00000
81 7PY 0.00000 0.00000 -0.31619 0.00000 -0.09187
82 7PZ 0.00000 0.00000 0.14830 0.00000 -0.02260
83 8D 0 0.00000 0.00000 0.11586 0.00000 -0.53021
84 8D+1 -0.08184 0.19577 0.00000 0.45005 0.00000
85 8D-1 0.00000 0.00000 0.41919 0.00000 -0.46934
86 8D+2 0.00000 0.00000 0.06074 0.00000 -0.37378
87 8D-2 0.33764 0.18162 0.00000 0.57183 0.00000
88 9D 0 0.00000 0.00000 0.40225 0.00000 0.00446
89 9D+1 0.34124 0.35198 0.00000 -0.15161 0.00000
90 9D-1 0.00000 0.00000 -0.00579 0.00000 -0.13472
91 9D+2 0.00000 0.00000 0.26261 0.00000 0.20606
92 9D-2 0.08139 0.41255 0.00000 -0.14130 0.00000
86 87 88 89 90
(B2)--V (A2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 5.95505 6.05280 6.06863 6.47231 6.49333
1 1 N 1S 0.00000 0.00000 -0.28208 0.00000 0.19391
2 2S 0.00000 0.00000 0.02907 0.00000 0.95328
3 3S 0.00000 0.00000 0.78165 0.00000 0.24057
4 4S 0.00000 0.00000 -0.80416 0.00000 -0.70912
5 5S 0.00000 0.00000 -0.15884 0.00000 0.32148
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.65453 0.00000 0.00000 -0.50519 0.00000
8 6PZ 0.00000 0.00000 -0.06198 0.00000 -0.09389
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -1.84947 0.00000 0.00000 0.16926 0.00000
11 7PZ 0.00000 0.00000 -1.10089 0.00000 -0.15812
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -1.07828 0.00000 0.00000 2.16840 0.00000
14 8PZ 0.00000 0.00000 -0.99701 0.00000 0.50598
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.05237 0.00000 0.00000 0.20935 0.00000
17 9PZ 0.00000 0.00000 -0.13045 0.00000 0.00086
18 10D 0 0.00000 0.00000 -0.13368 0.00000 0.07769
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.37194 0.00000 0.00000 0.63865 0.00000
21 10D+2 0.00000 0.00000 -1.11437 0.00000 0.15956
22 10D-2 0.00000 -0.51065 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 1.30370 0.00000 0.88781
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 1.49946 0.00000 0.00000 -2.03495 0.00000
26 11D+2 0.00000 0.00000 1.31187 0.00000 1.24894
27 11D-2 0.00000 -0.37266 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.50461 0.00000 -0.04185
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.66601 0.00000 0.00000 -0.62293 0.00000
31 12D+2 0.00000 0.00000 0.09127 0.00000 0.27952
32 12D-2 0.00000 0.36400 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.19376 0.00000 -0.90732
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.67735 0.00000 0.00000 1.09697 0.00000
36 13F+2 0.00000 0.00000 0.16438 0.00000 -0.96348
37 13F-2 0.00000 1.22982 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.94268 0.00000 0.00000 -0.06705 0.00000
40 14F 0 0.00000 0.00000 -0.50083 0.00000 -0.23162
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 -0.69966 0.00000 0.00000 0.48380 0.00000
43 14F+2 0.00000 0.00000 -0.37643 0.00000 -0.25813
44 14F-2 0.00000 -0.29102 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.27358 0.00000 0.00000 -0.10504 0.00000
47 2 H 1S 0.51044 0.00000 0.19899 -1.01703 0.84806
48 2S 2.00139 0.00000 -0.31652 -1.01467 0.57704
49 3S 0.88046 0.00000 0.36953 -0.90528 -0.45280
50 4S 0.06197 0.00000 0.02482 -0.08568 -0.04171
51 5PX 0.00000 0.53002 0.00000 0.00000 0.00000
52 5PY -0.08988 0.00000 0.52878 0.65034 -0.34053
53 5PZ 0.54954 0.00000 -0.23306 -0.05146 0.84407
54 6PX 0.00000 -0.12122 0.00000 0.00000 0.00000
55 6PY -0.64335 0.00000 0.72677 -0.34560 0.86668
56 6PZ -0.05942 0.00000 0.88088 0.61283 -0.05359
57 7PX 0.00000 -0.32454 0.00000 0.00000 0.00000
58 7PY -0.34988 0.00000 -0.04309 0.02498 0.24650
59 7PZ -0.07935 0.00000 0.41927 -0.12586 -0.19944
60 8D 0 0.47597 0.00000 0.22311 0.47976 0.44506
61 8D+1 0.00000 0.45592 0.00000 0.00000 0.00000
62 8D-1 0.03153 0.00000 0.34064 -0.36973 -0.08862
63 8D+2 0.27870 0.00000 0.55163 -0.14398 0.40693
64 8D-2 0.00000 -0.54833 0.00000 0.00000 0.00000
65 9D 0 -0.35868 0.00000 0.33405 0.06675 0.03228
66 9D+1 0.00000 -0.11920 0.00000 0.00000 0.00000
67 9D-1 -0.10375 0.00000 -0.26890 -0.22915 0.36904
68 9D+2 -0.03325 0.00000 0.02939 -0.19407 0.23361
69 9D-2 0.00000 0.17600 0.00000 0.00000 0.00000
70 3 H 1S -0.51044 0.00000 0.19899 1.01703 0.84806
71 2S -2.00139 0.00000 -0.31652 1.01467 0.57704
72 3S -0.88046 0.00000 0.36953 0.90528 -0.45280
73 4S -0.06197 0.00000 0.02482 0.08568 -0.04171
74 5PX 0.00000 -0.53002 0.00000 0.00000 0.00000
75 5PY -0.08988 0.00000 -0.52878 0.65034 0.34053
76 5PZ -0.54954 0.00000 -0.23306 0.05146 0.84407
77 6PX 0.00000 0.12122 0.00000 0.00000 0.00000
78 6PY -0.64335 0.00000 -0.72677 -0.34560 -0.86668
79 6PZ 0.05942 0.00000 0.88088 -0.61283 -0.05359
80 7PX 0.00000 0.32454 0.00000 0.00000 0.00000
81 7PY -0.34988 0.00000 0.04309 0.02498 -0.24650
82 7PZ 0.07935 0.00000 0.41927 0.12586 -0.19944
83 8D 0 -0.47597 0.00000 0.22311 -0.47976 0.44506
84 8D+1 0.00000 -0.45592 0.00000 0.00000 0.00000
85 8D-1 0.03153 0.00000 -0.34064 -0.36973 0.08862
86 8D+2 -0.27870 0.00000 0.55163 0.14398 0.40693
87 8D-2 0.00000 -0.54833 0.00000 0.00000 0.00000
88 9D 0 0.35868 0.00000 0.33405 -0.06675 0.03228
89 9D+1 0.00000 0.11920 0.00000 0.00000 0.00000
90 9D-1 -0.10375 0.00000 0.26890 -0.22915 -0.36904
91 9D+2 0.03325 0.00000 0.02939 0.19407 0.23361
92 9D-2 0.00000 0.17600 0.00000 0.00000 0.00000
91 92
(B2)--V (A1)--V
Eigenvalues -- 7.55958 14.53011
1 1 N 1S 0.00000 2.06631
2 2S 0.00000 9.25208
3 3S 0.00000 -2.60219
4 4S 0.00000 7.30840
5 5S 0.00000 1.14743
6 6PX 0.00000 0.00000
7 6PY 0.57474 0.00000
8 6PZ 0.00000 0.38517
9 7PX 0.00000 0.00000
10 7PY -5.63089 0.00000
11 7PZ 0.00000 -4.25526
12 8PX 0.00000 0.00000
13 8PY -4.02297 0.00000
14 8PZ 0.00000 -0.88757
15 9PX 0.00000 0.00000
16 9PY -0.44708 0.00000
17 9PZ 0.00000 0.09014
18 10D 0 0.00000 0.12005
19 10D+1 0.00000 0.00000
20 10D-1 1.28280 0.00000
21 10D+2 0.00000 -0.44606
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 -0.02583
24 11D+1 0.00000 0.00000
25 11D-1 2.20605 0.00000
26 11D+2 0.00000 -1.24327
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 -0.11105
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50 4S 0.00000 -0.00087 -0.00106 0.00006 0.00006
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00001 -0.00285 -0.00403 -0.00075 0.00005
53 5PZ -0.00001 0.00223 0.00294 0.00021 -0.00009
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00001 -0.00343 -0.00552 -0.00167 0.00001
56 6PZ -0.00002 0.00265 0.00371 0.00024 -0.00017
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00001 0.00234 0.00304 0.00017 -0.00010
59 7PZ 0.00000 -0.00216 -0.00315 -0.00076 0.00001
60 8D 0 0.00000 0.00009 0.00008 -0.00008 -0.00002
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 -0.00109 -0.00159 -0.00027 0.00003
63 8D+2 0.00000 -0.00068 -0.00104 -0.00026 0.00001
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00008 0.00007 -0.00010 -0.00002
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00055 0.00080 0.00024 0.00001
68 9D+2 0.00000 0.00045 0.00061 0.00008 -0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00011 -0.00401 -0.00894 -0.00073 0.00094
71 2S 0.00016 -0.00894 -0.01366 0.00219 0.00166
72 3S 0.00003 -0.00073 0.00219 0.00435 0.00051
73 4S 0.00000 0.00094 0.00166 0.00051 -0.00002
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00001 0.00042 0.00036 0.00015 0.00006
76 5PZ 0.00001 -0.00101 -0.00196 -0.00059 0.00005
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00001 0.00071 0.00141 0.00100 0.00012
79 6PZ 0.00002 -0.00353 -0.00561 -0.00128 0.00011
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.00001 0.00096 0.00196 0.00064 -0.00005
82 7PZ 0.00000 -0.00112 -0.00157 -0.00050 -0.00004
83 8D 0 0.00000 -0.00042 -0.00069 -0.00021 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 -0.00045 -0.00075 -0.00011 0.00004
86 8D+2 0.00000 0.00000 -0.00002 -0.00009 -0.00002
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 -0.00062 -0.00099 -0.00027 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.00078 -0.00114 -0.00029 0.00000
91 9D+2 0.00000 0.00000 -0.00007 -0.00003 0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00008
52 5PY 0.00000 0.00024
53 5PZ 0.00000 -0.00016 0.00018
54 6PX 0.00023 0.00000 0.00000 0.00069
55 6PY 0.00000 0.00030 -0.00013 0.00000 0.00050
56 6PZ 0.00000 -0.00014 0.00027 0.00000 -0.00008
57 7PX 0.00009 0.00000 0.00000 0.00027 0.00000
58 7PY 0.00000 -0.00017 0.00019 0.00000 -0.00013
59 7PZ 0.00000 0.00020 -0.00009 0.00000 0.00028
60 8D 0 0.00000 0.00000 0.00002 0.00000 0.00002
61 8D+1 0.00002 0.00000 0.00000 0.00007 0.00000
62 8D-1 0.00000 0.00008 -0.00008 0.00000 0.00009
63 8D+2 0.00000 0.00006 -0.00003 0.00000 0.00008
64 8D-2 -0.00003 0.00000 0.00000 -0.00009 0.00000
65 9D 0 0.00000 0.00001 0.00003 0.00000 0.00003
66 9D+1 0.00004 0.00000 0.00000 0.00013 0.00000
67 9D-1 0.00000 -0.00006 0.00001 0.00000 -0.00009
68 9D+2 0.00000 -0.00004 0.00003 0.00000 -0.00004
69 9D-2 -0.00004 0.00000 0.00000 -0.00013 0.00000
70 3 H 1S 0.00000 -0.00042 -0.00101 0.00000 -0.00071
71 2S 0.00000 -0.00036 -0.00196 0.00000 -0.00141
72 3S 0.00000 -0.00015 -0.00059 0.00000 -0.00100
73 4S 0.00000 -0.00006 0.00005 0.00000 -0.00012
74 5PX 0.00008 0.00000 0.00000 0.00023 0.00000
75 5PY 0.00000 -0.00009 -0.00004 0.00000 -0.00013
76 5PZ 0.00000 0.00004 -0.00008 0.00000 0.00009
77 6PX 0.00023 0.00000 0.00000 0.00069 0.00000
78 6PY 0.00000 -0.00013 -0.00009 0.00000 -0.00032
79 6PZ 0.00000 0.00024 -0.00024 0.00000 0.00034
80 7PX 0.00009 0.00000 0.00000 0.00027 0.00000
81 7PY 0.00000 -0.00003 0.00008 0.00000 -0.00010
82 7PZ 0.00000 0.00014 0.00000 0.00000 0.00021
83 8D 0 0.00000 0.00003 -0.00002 0.00000 0.00006
84 8D+1 0.00002 0.00000 0.00000 0.00007 0.00000
85 8D-1 0.00000 0.00001 -0.00005 0.00000 0.00001
86 8D+2 0.00000 0.00001 0.00002 0.00000 0.00004
87 8D-2 0.00003 0.00000 0.00000 0.00009 0.00000
88 9D 0 0.00000 0.00005 -0.00003 0.00000 0.00008
89 9D+1 0.00004 0.00000 0.00000 0.00013 0.00000
90 9D-1 0.00000 0.00008 -0.00003 0.00000 0.00011
91 9D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00001
92 9D-2 0.00004 0.00000 0.00000 0.00013 0.00000
56 57 58 59 60
56 6PZ 0.00053
57 7PX 0.00000 0.00011
58 7PY 0.00027 0.00000 0.00021
59 7PZ -0.00002 0.00000 -0.00010 0.00019
60 8D 0 0.00005 0.00000 0.00002 0.00001 0.00001
61 8D+1 0.00000 0.00003 0.00000 0.00000 0.00000
62 8D-1 -0.00011 0.00000 -0.00008 0.00005 -0.00001
63 8D+2 -0.00004 0.00000 -0.00003 0.00005 0.00000
64 8D-2 0.00000 -0.00003 0.00000 0.00000 0.00000
65 9D 0 0.00007 0.00000 0.00003 0.00002 0.00001
66 9D+1 0.00000 0.00005 0.00000 0.00000 0.00000
67 9D-1 -0.00004 0.00000 0.00001 -0.00007 -0.00001
68 9D+2 0.00003 0.00000 0.00003 -0.00003 0.00000
69 9D-2 0.00000 -0.00005 0.00000 0.00000 0.00000
70 3 H 1S -0.00353 0.00000 -0.00096 -0.00112 -0.00042
71 2S -0.00561 0.00000 -0.00196 -0.00157 -0.00069
72 3S -0.00128 0.00000 -0.00064 -0.00050 -0.00021
73 4S 0.00011 0.00000 0.00005 -0.00004 0.00000
74 5PX 0.00000 0.00009 0.00000 0.00000 0.00000
75 5PY -0.00024 0.00000 -0.00003 -0.00014 -0.00003
76 5PZ -0.00024 0.00000 -0.00008 0.00000 -0.00002
77 6PX 0.00000 0.00027 0.00000 0.00000 0.00000
78 6PY -0.00034 0.00000 -0.00010 -0.00021 -0.00006
79 6PZ -0.00043 0.00000 -0.00024 0.00014 -0.00003
80 7PX 0.00000 0.00011 0.00000 0.00000 0.00000
81 7PY 0.00024 0.00000 0.00007 0.00001 0.00002
82 7PZ 0.00014 0.00000 -0.00001 0.00016 0.00003
83 8D 0 -0.00003 0.00000 -0.00002 0.00003 0.00000
84 8D+1 0.00000 0.00003 0.00000 0.00000 0.00000
85 8D-1 -0.00013 0.00000 -0.00005 -0.00001 -0.00001
86 8D+2 0.00007 0.00000 0.00002 0.00003 0.00001
87 8D-2 0.00000 0.00003 0.00000 0.00000 0.00000
88 9D 0 -0.00004 0.00000 -0.00003 0.00004 0.00000
89 9D+1 0.00000 0.00005 0.00000 0.00000 0.00000
90 9D-1 0.00001 0.00000 -0.00003 0.00008 0.00001
91 9D+2 -0.00004 0.00000 -0.00001 -0.00002 0.00000
92 9D-2 0.00000 0.00005 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00001
62 8D-1 0.00000 0.00004
63 8D+2 0.00000 0.00002 0.00001
64 8D-2 -0.00001 0.00000 0.00000 0.00001
65 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
66 9D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
67 9D-1 0.00000 -0.00001 -0.00001 0.00000 -0.00002
68 9D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
69 9D-2 -0.00001 0.00000 0.00000 0.00002 0.00000
70 3 H 1S 0.00000 0.00045 0.00000 0.00000 -0.00062
71 2S 0.00000 0.00075 -0.00002 0.00000 -0.00099
72 3S 0.00000 0.00011 -0.00009 0.00000 -0.00027
73 4S 0.00000 -0.00004 -0.00002 0.00000 0.00001
74 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000
75 5PY 0.00000 0.00001 -0.00001 0.00000 -0.00005
76 5PZ 0.00000 0.00005 0.00002 0.00000 -0.00003
77 6PX 0.00007 0.00000 0.00000 -0.00009 0.00000
78 6PY 0.00000 0.00001 -0.00004 0.00000 -0.00008
79 6PZ 0.00000 0.00013 0.00007 0.00000 -0.00004
80 7PX 0.00003 0.00000 0.00000 -0.00003 0.00000
81 7PY 0.00000 -0.00005 -0.00002 0.00000 0.00003
82 7PZ 0.00000 0.00001 0.00003 0.00000 0.00004
83 8D 0 0.00000 0.00001 0.00001 0.00000 0.00000
84 8D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
85 8D-1 0.00000 0.00002 0.00001 0.00000 -0.00002
86 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
87 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
88 9D 0 0.00000 0.00002 0.00001 0.00000 0.00000
89 9D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
90 9D-1 0.00000 0.00002 0.00002 0.00000 0.00001
91 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
92 9D-2 0.00001 0.00000 0.00000 -0.00002 0.00000
66 67 68 69 70
66 9D+1 0.00003
67 9D-1 0.00000 0.00003
68 9D+2 0.00000 0.00001 0.00001
69 9D-2 -0.00002 0.00000 0.00000 0.00002
70 3 H 1S 0.00000 0.00078 0.00000 0.00000 0.03589
71 2S 0.00000 0.00114 -0.00007 0.00000 0.05130
72 3S 0.00000 0.00029 -0.00003 0.00000 0.00910
73 4S 0.00000 0.00000 0.00001 0.00000 -0.00087
74 5PX 0.00004 0.00000 0.00000 -0.00004 0.00000
75 5PY 0.00000 0.00008 0.00001 0.00000 0.00285
76 5PZ 0.00000 0.00003 -0.00001 0.00000 0.00223
77 6PX 0.00013 0.00000 0.00000 -0.00013 0.00000
78 6PY 0.00000 0.00011 0.00001 0.00000 0.00343
79 6PZ 0.00000 -0.00001 -0.00004 0.00000 0.00265
80 7PX 0.00005 0.00000 0.00000 -0.00005 0.00000
81 7PY 0.00000 -0.00003 0.00001 0.00000 -0.00234
82 7PZ 0.00000 -0.00008 -0.00002 0.00000 -0.00216
83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00009
84 8D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
85 8D-1 0.00000 0.00002 0.00000 0.00000 0.00109
86 8D+2 0.00000 -0.00002 0.00000 0.00000 -0.00068
87 8D-2 0.00002 0.00000 0.00000 -0.00002 0.00000
88 9D 0 0.00000 -0.00001 -0.00001 0.00000 0.00008
89 9D+1 0.00003 0.00000 0.00000 -0.00002 0.00000
90 9D-1 0.00000 -0.00003 -0.00001 0.00000 -0.00055
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00045
92 9D-2 0.00002 0.00000 0.00000 -0.00002 0.00000
71 72 73 74 75
71 2S 0.07728
72 3S 0.01703 0.00677
73 4S -0.00106 0.00006 0.00006
74 5PX 0.00000 0.00000 0.00000 0.00008
75 5PY 0.00403 0.00075 -0.00005 0.00000 0.00024
76 5PZ 0.00294 0.00021 -0.00009 0.00000 0.00016
77 6PX 0.00000 0.00000 0.00000 0.00023 0.00000
78 6PY 0.00552 0.00167 -0.00001 0.00000 0.00030
79 6PZ 0.00371 0.00024 -0.00017 0.00000 0.00014
80 7PX 0.00000 0.00000 0.00000 0.00009 0.00000
81 7PY -0.00304 -0.00017 0.00010 0.00000 -0.00017
82 7PZ -0.00315 -0.00076 0.00001 0.00000 -0.00020
83 8D 0 0.00008 -0.00008 -0.00002 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
85 8D-1 0.00159 0.00027 -0.00003 0.00000 0.00008
86 8D+2 -0.00104 -0.00026 0.00001 0.00000 -0.00006
87 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
88 9D 0 0.00007 -0.00010 -0.00002 0.00000 -0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000
90 9D-1 -0.00080 -0.00024 -0.00001 0.00000 -0.00006
91 9D+2 0.00061 0.00008 -0.00001 0.00000 0.00004
92 9D-2 0.00000 0.00000 0.00000 0.00004 0.00000
76 77 78 79 80
76 5PZ 0.00018
77 6PX 0.00000 0.00069
78 6PY 0.00013 0.00000 0.00050
79 6PZ 0.00027 0.00000 0.00008 0.00053
80 7PX 0.00000 0.00027 0.00000 0.00000 0.00011
81 7PY -0.00019 0.00000 -0.00013 -0.00027 0.00000
82 7PZ -0.00009 0.00000 -0.00028 -0.00002 0.00000
83 8D 0 0.00002 0.00000 -0.00002 0.00005 0.00000
84 8D+1 0.00000 0.00007 0.00000 0.00000 0.00003
85 8D-1 0.00008 0.00000 0.00009 0.00011 0.00000
86 8D+2 -0.00003 0.00000 -0.00008 -0.00004 0.00000
87 8D-2 0.00000 0.00009 0.00000 0.00000 0.00003
88 9D 0 0.00003 0.00000 -0.00003 0.00007 0.00000
89 9D+1 0.00000 0.00013 0.00000 0.00000 0.00005
90 9D-1 -0.00001 0.00000 -0.00009 0.00004 0.00000
91 9D+2 0.00003 0.00000 0.00004 0.00003 0.00000
92 9D-2 0.00000 0.00013 0.00000 0.00000 0.00005
81 82 83 84 85
81 7PY 0.00021
82 7PZ 0.00010 0.00019
83 8D 0 -0.00002 0.00001 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00001
85 8D-1 -0.00008 -0.00005 0.00001 0.00000 0.00004
86 8D+2 0.00003 0.00005 0.00000 0.00000 -0.00002
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 -0.00003 0.00002 0.00001 0.00000 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
90 9D-1 0.00001 0.00007 0.00001 0.00000 -0.00001
91 9D+2 -0.00003 -0.00003 0.00000 0.00000 0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
86 87 88 89 90
86 8D+2 0.00001
87 8D-2 0.00000 0.00001
88 9D 0 0.00000 0.00000 0.00001
89 9D+1 0.00000 0.00002 0.00000 0.00003
90 9D-1 0.00001 0.00000 0.00002 0.00000 0.00003
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
92 9D-2 0.00000 0.00002 0.00000 0.00002 0.00000
91 92
91 9D+2 0.00001
92 9D-2 0.00000 0.00002
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99803
2 2S -0.11424 0.26448
3 3S 0.01387 0.06837 0.01968
4 4S -0.07951 0.20807 0.05497 0.19020
5 5S -0.01048 0.02815 0.00759 0.03091 0.00590
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 -0.01370 0.03478 0.01028 0.07314 0.01886
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 -0.01051 0.03835 0.01178 0.08924 0.02364
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 -0.01272 0.03741 0.01082 0.06642 0.01623
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 -0.00141 0.00378 0.00107 0.00614 0.00145
18 10D 0 0.00026 -0.00052 -0.00017 -0.00170 -0.00048
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 0.00050 -0.00182 -0.00046 -0.00038 0.00016
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00013 -0.00102 -0.00035 -0.00367 -0.00106
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 0.00269 -0.00566 -0.00142 -0.00307 -0.00015
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00034 -0.00128 -0.00037 -0.00215 -0.00051
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00040 -0.00106 -0.00029 -0.00130 -0.00027
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00008 0.00043 0.00011 0.00018 -0.00001
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.00034 0.00124 0.00032 0.00063 0.00002
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00029 0.00044 0.00011 0.00033 0.00004
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 -0.00098 0.00167 0.00042 0.00137 0.00020
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.01222 0.02935 0.00712 0.00480 -0.00294
48 2S -0.00464 0.01119 0.00213 -0.01996 -0.00834
49 3S 0.00802 -0.02292 -0.00627 -0.02776 -0.00566
50 4S 0.00071 -0.00183 -0.00049 -0.00179 -0.00031
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00126 -0.00289 -0.00070 -0.00038 0.00032
53 5PZ -0.00147 0.00355 0.00091 0.00248 0.00027
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00105 0.00162 0.00049 0.00452 0.00125
56 6PZ -0.00037 0.00193 0.00054 0.00247 0.00052
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00162 0.00413 0.00107 0.00292 0.00033
59 7PZ 0.00058 -0.00163 -0.00037 0.00082 0.00052
60 8D 0 -0.00023 0.00041 0.00011 0.00062 0.00014
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00057 -0.00064 -0.00014 -0.00014 0.00005
63 8D+2 0.00016 -0.00006 0.00000 0.00043 0.00015
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00011 0.00029 0.00009 0.00066 0.00018
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00050 0.00060 0.00012 -0.00040 -0.00022
68 9D+2 -0.00044 0.00068 0.00016 0.00031 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.01222 0.02935 0.00712 0.00480 -0.00294
71 2S -0.00464 0.01119 0.00213 -0.01996 -0.00834
72 3S 0.00802 -0.02292 -0.00627 -0.02776 -0.00566
73 4S 0.00071 -0.00183 -0.00049 -0.00179 -0.00031
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00126 0.00289 0.00070 0.00038 -0.00032
76 5PZ -0.00147 0.00355 0.00091 0.00248 0.00027
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00105 -0.00162 -0.00049 -0.00452 -0.00125
79 6PZ -0.00037 0.00193 0.00054 0.00247 0.00052
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00162 -0.00413 -0.00107 -0.00292 -0.00033
82 7PZ 0.00058 -0.00163 -0.00037 0.00082 0.00052
83 8D 0 -0.00023 0.00041 0.00011 0.00062 0.00014
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00057 0.00064 0.00014 0.00014 -0.00005
86 8D+2 0.00016 -0.00006 0.00000 0.00043 0.00015
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 -0.00011 0.00029 0.00009 0.00066 0.00018
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00050 -0.00060 -0.00012 0.00040 0.00022
91 9D+2 -0.00044 0.00068 0.00016 0.00031 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.00000
7 6PY 0.00000 0.06585
8 6PZ 0.00000 0.00000 0.08390
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.08055 0.00000 0.00000 0.09853
11 7PZ 0.00000 0.00000 0.10733 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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90 9D-1 0.00000 0.00002 0.00002 0.00000 0.00001
91 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 9D+1 0.00000
67 9D-1 0.00000 0.00003
68 9D+2 0.00000 0.00001 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00078 0.00000 0.00000 0.03589
71 2S 0.00000 0.00114 -0.00007 0.00000 0.05130
72 3S 0.00000 0.00029 -0.00003 0.00000 0.00910
73 4S 0.00000 0.00000 0.00001 0.00000 -0.00087
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00008 0.00001 0.00000 0.00285
76 5PZ 0.00000 0.00003 -0.00001 0.00000 0.00223
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00011 0.00001 0.00000 0.00343
79 6PZ 0.00000 -0.00001 -0.00004 0.00000 0.00265
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 -0.00003 0.00001 0.00000 -0.00234
82 7PZ 0.00000 -0.00008 -0.00002 0.00000 -0.00216
83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00009
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85 8D-1 0.00000 0.00002 0.00000 0.00000 0.00109
86 8D+2 0.00000 -0.00002 0.00000 0.00000 -0.00068
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88 9D 0 0.00000 -0.00001 -0.00001 0.00000 0.00008
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90 9D-1 0.00000 -0.00003 -0.00001 0.00000 -0.00055
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00045
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 2S 0.07728
72 3S 0.01703 0.00677
73 4S -0.00106 0.00006 0.00006
74 5PX 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00403 0.00075 -0.00005 0.00000 0.00024
76 5PZ 0.00294 0.00021 -0.00009 0.00000 0.00016
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00552 0.00167 -0.00001 0.00000 0.00030
79 6PZ 0.00371 0.00024 -0.00017 0.00000 0.00014
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.00304 -0.00017 0.00010 0.00000 -0.00017
82 7PZ -0.00315 -0.00076 0.00001 0.00000 -0.00020
83 8D 0 0.00008 -0.00008 -0.00002 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00159 0.00027 -0.00003 0.00000 0.00008
86 8D+2 -0.00104 -0.00026 0.00001 0.00000 -0.00006
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00007 -0.00010 -0.00002 0.00000 -0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 -0.00080 -0.00024 -0.00001 0.00000 -0.00006
91 9D+2 0.00061 0.00008 -0.00001 0.00000 0.00004
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 5PZ 0.00018
77 6PX 0.00000 0.00000
78 6PY 0.00013 0.00000 0.00050
79 6PZ 0.00027 0.00000 0.00008 0.00053
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.00019 0.00000 -0.00013 -0.00027 0.00000
82 7PZ -0.00009 0.00000 -0.00028 -0.00002 0.00000
83 8D 0 0.00002 0.00000 -0.00002 0.00005 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00008 0.00000 0.00009 0.00011 0.00000
86 8D+2 -0.00003 0.00000 -0.00008 -0.00004 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00003 0.00000 -0.00003 0.00007 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 -0.00001 0.00000 -0.00009 0.00004 0.00000
91 9D+2 0.00003 0.00000 0.00004 0.00003 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 7PY 0.00021
82 7PZ 0.00010 0.00019
83 8D 0 -0.00002 0.00001 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00008 -0.00005 0.00001 0.00000 0.00004
86 8D+2 0.00003 0.00005 0.00000 0.00000 -0.00002
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 -0.00003 0.00002 0.00001 0.00000 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00001 0.00007 0.00001 0.00000 -0.00001
91 9D+2 -0.00003 -0.00003 0.00000 0.00000 0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 8D+2 0.00001
87 8D-2 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00001
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90 9D-1 0.00001 0.00000 0.00002 0.00000 0.00003
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92
91 9D+2 0.00001
92 9D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 1.99606
2 2S -0.02344 0.52896
3 3S 0.01454 0.10370 0.03935
4 4S -0.02344 0.34613 0.05805 0.38040
5 5S -0.00136 0.02710 0.00390 0.04919 0.01179
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
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00024 0.01305 0.00123 0.00276 -0.00121
48 2S -0.00064 0.01035 0.00114 -0.02409 -0.00836
49 3S 0.00108 -0.02190 -0.00330 -0.04095 -0.00925
50 4S 0.00005 -0.00095 -0.00013 -0.00176 -0.00051
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00005 0.00115 0.00018 0.00008 -0.00002
53 5PZ -0.00005 0.00114 0.00020 0.00045 0.00001
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00023 -0.00147 -0.00035 -0.00302 -0.00028
56 6PZ -0.00007 0.00142 0.00032 0.00134 0.00009
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00021 -0.00315 -0.00050 -0.00265 -0.00019
59 7PZ 0.00006 -0.00101 -0.00014 0.00061 0.00024
60 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.00010 0.00025 0.00007 0.00002 0.00000
63 8D+2 -0.00002 0.00001 0.00000 -0.00003 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00003 0.00001 0.00003 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00013 -0.00047 -0.00009 0.00017 0.00002
68 9D+2 0.00007 -0.00033 -0.00007 -0.00008 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.00024 0.01305 0.00123 0.00276 -0.00121
71 2S -0.00064 0.01035 0.00114 -0.02409 -0.00836
72 3S 0.00108 -0.02190 -0.00330 -0.04095 -0.00925
73 4S 0.00005 -0.00095 -0.00013 -0.00176 -0.00051
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00005 0.00115 0.00018 0.00008 -0.00002
76 5PZ -0.00005 0.00114 0.00020 0.00045 0.00001
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00023 -0.00147 -0.00035 -0.00302 -0.00028
79 6PZ -0.00007 0.00142 0.00032 0.00134 0.00009
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00021 -0.00315 -0.00050 -0.00265 -0.00019
82 7PZ 0.00006 -0.00101 -0.00014 0.00061 0.00024
83 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00010 0.00025 0.00007 0.00002 0.00000
86 8D+2 -0.00002 0.00001 0.00000 -0.00003 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00003 0.00001 0.00003 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00013 -0.00047 -0.00009 0.00017 0.00002
91 9D+2 0.00007 -0.00033 -0.00007 -0.00008 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.11891
7 6PY 0.00000 0.13171
8 6PZ 0.00000 0.00000 0.16780
9 7PX 0.09752 0.00000 0.00000 0.21529
10 7PY 0.00000 0.09819 0.00000 0.00000 0.19706
11 7PZ 0.00000 0.00000 0.13082 0.00000 0.00000
12 8PX 0.02454 0.00000 0.00000 0.10142 0.00000
13 8PY 0.00000 0.02071 0.00000 0.00000 0.07783
14 8PZ 0.00000 0.00000 0.02998 0.00000 0.00000
15 9PX 0.00052 0.00000 0.00000 0.00291 0.00000
16 9PY 0.00000 0.00035 0.00000 0.00000 0.00178
17 9PZ 0.00000 0.00000 0.00063 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00601 0.00375 0.00000 0.02752
48 2S 0.00000 0.01323 0.00948 0.00000 0.04859
49 3S 0.00000 0.00074 0.00134 0.00000 0.00342
50 4S 0.00000 -0.00002 0.00001 0.00000 -0.00009
51 5PX 0.00013 0.00000 0.00000 0.00070 0.00000
52 5PY 0.00000 0.00051 0.00075 0.00000 0.00076
53 5PZ 0.00000 0.00076 0.00001 0.00000 0.00181
54 6PX 0.00125 0.00000 0.00000 0.00494 0.00000
55 6PY 0.00000 0.00032 0.00191 0.00000 0.00011
56 6PZ 0.00000 0.00184 0.00002 0.00000 0.00470
57 7PX 0.00031 0.00000 0.00000 0.00155 0.00000
58 7PY 0.00000 0.00029 0.00000 0.00000 0.00143
59 7PZ 0.00000 -0.00006 0.00042 0.00000 -0.00024
60 8D 0 0.00000 0.00010 0.00010 0.00000 0.00020
61 8D+1 0.00010 0.00000 0.00000 0.00024 0.00000
62 8D-1 0.00000 0.00062 0.00015 0.00000 0.00044
63 8D+2 0.00000 0.00009 0.00027 0.00000 -0.00006
64 8D-2 0.00014 0.00000 0.00000 0.00036 0.00000
65 9D 0 0.00000 0.00015 0.00025 0.00000 0.00045
66 9D+1 0.00025 0.00000 0.00000 0.00085 0.00000
67 9D-1 0.00000 0.00000 0.00018 0.00000 -0.00004
68 9D+2 0.00000 0.00007 -0.00004 0.00000 0.00027
69 9D-2 0.00031 0.00000 0.00000 0.00102 0.00000
70 3 H 1S 0.00000 0.00601 0.00375 0.00000 0.02752
71 2S 0.00000 0.01323 0.00948 0.00000 0.04859
72 3S 0.00000 0.00074 0.00134 0.00000 0.00342
73 4S 0.00000 -0.00002 0.00001 0.00000 -0.00009
74 5PX 0.00013 0.00000 0.00000 0.00070 0.00000
75 5PY 0.00000 0.00051 0.00075 0.00000 0.00076
76 5PZ 0.00000 0.00076 0.00001 0.00000 0.00181
77 6PX 0.00125 0.00000 0.00000 0.00494 0.00000
78 6PY 0.00000 0.00032 0.00191 0.00000 0.00011
79 6PZ 0.00000 0.00184 0.00002 0.00000 0.00470
80 7PX 0.00031 0.00000 0.00000 0.00155 0.00000
81 7PY 0.00000 0.00029 0.00000 0.00000 0.00143
82 7PZ 0.00000 -0.00006 0.00042 0.00000 -0.00024
83 8D 0 0.00000 0.00010 0.00010 0.00000 0.00020
84 8D+1 0.00010 0.00000 0.00000 0.00024 0.00000
85 8D-1 0.00000 0.00062 0.00015 0.00000 0.00044
86 8D+2 0.00000 0.00009 0.00027 0.00000 -0.00006
87 8D-2 0.00014 0.00000 0.00000 0.00036 0.00000
88 9D 0 0.00000 0.00015 0.00025 0.00000 0.00045
89 9D+1 0.00025 0.00000 0.00000 0.00085 0.00000
90 9D-1 0.00000 0.00000 0.00018 0.00000 -0.00004
91 9D+2 0.00000 0.00007 -0.00004 0.00000 0.00027
92 9D-2 0.00031 0.00000 0.00000 0.00102 0.00000
11 12 13 14 15
11 7PZ 0.27492
12 8PX 0.00000 0.10729
13 8PY 0.00000 0.00000 0.06901
14 8PZ 0.11752 0.00000 0.00000 0.11410
15 9PX 0.00000 0.00586 0.00000 0.00000 0.00081
16 9PY 0.00000 0.00000 0.00299 0.00000 0.00000
17 9PZ 0.00336 0.00000 0.00000 0.00623 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
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.01844 0.00000 0.01665 0.01104 0.00000
48 2S 0.03688 0.00000 0.03939 0.03119 0.00000
49 3S 0.00637 0.00000 0.00452 0.00955 0.00000
50 4S 0.00004 0.00000 -0.00019 0.00010 0.00000
51 5PX 0.00000 0.00050 0.00000 0.00000 0.00002
52 5PY 0.00192 0.00000 -0.00016 0.00044 0.00000
53 5PZ 0.00001 0.00000 0.00042 0.00001 0.00000
54 6PX 0.00000 0.00449 0.00000 0.00000 0.00020
55 6PY 0.00513 0.00000 -0.00084 0.00220 0.00000
56 6PZ 0.00060 0.00000 0.00188 0.00106 0.00000
57 7PX 0.00000 0.00244 0.00000 0.00000 0.00022
58 7PY -0.00003 0.00000 0.00221 0.00004 0.00000
59 7PZ 0.00213 0.00000 -0.00024 0.00316 0.00000
60 8D 0 0.00028 0.00000 0.00004 0.00008 0.00000
61 8D+1 0.00000 0.00007 0.00000 0.00000 0.00000
62 8D-1 0.00003 0.00000 -0.00005 -0.00005 0.00000
63 8D+2 0.00034 0.00000 -0.00006 0.00004 0.00000
64 8D-2 0.00000 0.00011 0.00000 0.00000 0.00000
65 9D 0 0.00080 0.00000 0.00023 0.00048 0.00000
66 9D+1 0.00000 0.00054 0.00000 0.00000 0.00001
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68 9D+2 -0.00011 0.00000 0.00018 -0.00003 0.00000
69 9D-2 0.00000 0.00065 0.00000 0.00000 0.00001
70 3 H 1S 0.01844 0.00000 0.01665 0.01104 0.00000
71 2S 0.03688 0.00000 0.03939 0.03119 0.00000
72 3S 0.00637 0.00000 0.00452 0.00955 0.00000
73 4S 0.00004 0.00000 -0.00019 0.00010 0.00000
74 5PX 0.00000 0.00050 0.00000 0.00000 0.00002
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79 6PZ 0.00060 0.00000 0.00188 0.00106 0.00000
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81 7PY -0.00003 0.00000 0.00221 0.00004 0.00000
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91 9D+2 -0.00011 0.00000 0.00018 -0.00003 0.00000
92 9D-2 0.00000 0.00065 0.00000 0.00000 0.00001
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16 9PY 0.00033
17 9PZ 0.00000 0.00086
18 10D 0 0.00000 0.00000 0.00013
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87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
46 47 48 49 50
46 14F-3 0.00000
47 2 H 1S 0.00003 0.07179
48 2S 0.00002 0.07246 0.15456
49 3S 0.00000 0.00680 0.02686 0.01354
50 4S 0.00000 -0.00025 -0.00079 0.00009 0.00012
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00003 -0.00003 -0.00119 -0.00023 0.00021
71 2S 0.00002 -0.00119 -0.00614 0.00169 0.00100
72 3S 0.00000 -0.00023 0.00169 0.00544 0.00060
73 4S 0.00000 0.00021 0.00100 0.00060 -0.00004
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00001 0.00006 0.00002 0.00000
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00020 0.00095 0.00055 0.00001
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00054 0.00223 0.00078 -0.00002
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 0.00001 0.00007 0.00001 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00021 0.00046 0.00005 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00006 0.00001 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00008
52 5PY 0.00000 0.00049
53 5PZ 0.00000 0.00000 0.00037
54 6PX 0.00014 0.00000 0.00000 0.00069
55 6PY 0.00000 0.00037 0.00000 0.00000 0.00100
56 6PZ 0.00000 0.00000 0.00033 0.00000 0.00000
57 7PX 0.00002 0.00000 0.00000 0.00016 0.00000
58 7PY 0.00000 -0.00006 0.00000 0.00000 -0.00015
59 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00001 0.00000 0.00000 0.00020
71 2S 0.00000 0.00006 0.00000 0.00000 0.00095
72 3S 0.00000 0.00002 0.00000 0.00000 0.00055
73 4S 0.00000 0.00000 0.00000 0.00000 0.00001
74 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00001 0.00000 0.00000 0.00012 0.00000
78 6PY 0.00000 0.00005 0.00000 0.00000 0.00027
79 6PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
80 7PX 0.00001 0.00000 0.00000 0.00008 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00003
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 0.00000 0.00001 0.00000 0.00000 0.00002
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00001 0.00000 0.00000 0.00006 0.00000
56 57 58 59 60
56 6PZ 0.00105
57 7PX 0.00000 0.00011
58 7PY 0.00000 0.00000 0.00041
59 7PZ -0.00002 0.00000 0.00000 0.00038
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00000 0.00054 0.00000 0.00001
71 2S 0.00000 0.00000 0.00223 0.00000 0.00007
72 3S 0.00000 0.00000 0.00078 0.00000 0.00001
73 4S 0.00000 0.00000 -0.00002 0.00000 0.00000
74 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00008 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00000 0.00003 0.00000 0.00001
79 6PZ -0.00015 0.00000 0.00000 0.00008 0.00000
80 7PX 0.00000 0.00007 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
82 7PZ 0.00008 0.00000 0.00000 0.00021 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00001 0.00000 0.00000 0.00005 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00001
62 8D-1 0.00000 0.00007
63 8D+2 0.00000 0.00000 0.00003
64 8D-2 0.00000 0.00000 0.00000 0.00001
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00003
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021
71 2S 0.00000 0.00000 0.00000 0.00000 0.00046
72 3S 0.00000 0.00000 0.00000 0.00000 0.00005
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
78 6PY 0.00000 0.00000 0.00001 0.00000 0.00002
79 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 9D+1 0.00003
67 9D-1 0.00000 0.00006
68 9D+2 0.00000 0.00000 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00002
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07179
71 2S 0.00000 0.00000 0.00006 0.00000 0.07246
72 3S 0.00000 0.00000 0.00001 0.00000 0.00680
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00025
74 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00006 0.00000
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
79 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 7PZ 0.00000 0.00005 0.00000 0.00000 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
71 72 73 74 75
71 2S 0.15456
72 3S 0.02686 0.01354
73 4S -0.00079 0.00009 0.00012
74 5PX 0.00000 0.00000 0.00000 0.00008
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00049
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00014 0.00000
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00037
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00006
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 5PZ 0.00037
77 6PX 0.00000 0.00069
78 6PY 0.00000 0.00000 0.00100
79 6PZ 0.00033 0.00000 0.00000 0.00105
80 7PX 0.00000 0.00016 0.00000 0.00000 0.00011
81 7PY 0.00000 0.00000 -0.00015 0.00000 0.00000
82 7PZ -0.00003 0.00000 0.00000 -0.00002 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 7PY 0.00041
82 7PZ 0.00000 0.00038
83 8D 0 0.00000 0.00000 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00001
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00007
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 8D+2 0.00003
87 8D-2 0.00000 0.00001
88 9D 0 0.00000 0.00000 0.00003
89 9D+1 0.00000 0.00000 0.00000 0.00003
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00006
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
91 92
91 9D+2 0.00001
92 9D-2 0.00000 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96368 0.98184 0.98184 0.00000
2 2S 0.97871 0.48935 0.48935 0.00000
3 3S 0.21666 0.10833 0.10833 0.00000
4 4S 0.67609 0.33805 0.33805 0.00000
5 5S 0.05171 0.02585 0.02585 0.00000
6 6PX 0.24646 0.24646 0.00000 0.24646
7 6PY 0.30024 0.15012 0.15012 0.00000
8 6PZ 0.36639 0.18319 0.18319 0.00000
9 7PX 0.43642 0.43642 0.00000 0.43642
10 7PY 0.55340 0.27670 0.27670 0.00000
11 7PZ 0.67389 0.33694 0.33694 0.00000
12 8PX 0.25672 0.25672 0.00000 0.25672
13 8PY 0.29838 0.14919 0.14919 0.00000
14 8PZ 0.38774 0.19387 0.19387 0.00000
15 9PX 0.01104 0.01104 0.00000 0.01104
16 9PY 0.01023 0.00511 0.00511 0.00000
17 9PZ 0.01741 0.00870 0.00870 0.00000
18 10D 0 0.00053 0.00027 0.00027 0.00000
19 10D+1 0.00022 0.00022 0.00000 0.00022
20 10D-1 0.00395 0.00197 0.00197 0.00000
21 10D+2 0.00079 0.00040 0.00040 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00256 0.00128 0.00128 0.00000
24 11D+1 0.00089 0.00089 0.00000 0.00089
25 11D-1 0.01810 0.00905 0.00905 0.00000
26 11D+2 0.00322 0.00161 0.00161 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00092 0.00046 0.00046 0.00000
29 12D+1 0.00049 0.00049 0.00000 0.00049
30 12D-1 0.00714 0.00357 0.00357 0.00000
31 12D+2 -0.00044 -0.00022 -0.00022 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00007 0.00004 0.00004 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 -0.00004 -0.00002 -0.00002 0.00000
36 13F+2 0.00044 0.00022 0.00022 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.00001 -0.00001 0.00000 -0.00001
39 13F-3 0.00009 0.00004 0.00004 0.00000
40 14F 0 0.00004 0.00002 0.00002 0.00000
41 14F+1 -0.00001 -0.00001 0.00000 -0.00001
42 14F-1 0.00081 0.00040 0.00040 0.00000
43 14F+2 0.00020 0.00010 0.00010 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.00005 -0.00005 0.00000 -0.00005
46 14F-3 0.00011 0.00005 0.00005 0.00000
47 2 H 1S 0.25752 0.12876 0.12876 0.00000
48 2S 0.41978 0.20989 0.20989 0.00000
49 3S 0.00931 0.00465 0.00465 0.00000
50 4S -0.00254 -0.00127 -0.00127 0.00000
51 5PX 0.00165 0.00165 0.00000 0.00165
52 5PY 0.00674 0.00337 0.00337 0.00000
53 5PZ 0.00546 0.00273 0.00273 0.00000
54 6PX 0.01236 0.01236 0.00000 0.01236
55 6PY 0.00749 0.00374 0.00374 0.00000
56 6PZ 0.01420 0.00710 0.00710 0.00000
57 7PX 0.00503 0.00503 0.00000 0.00503
58 7PY 0.00178 0.00089 0.00089 0.00000
59 7PZ 0.00607 0.00303 0.00303 0.00000
60 8D 0 0.00096 0.00048 0.00048 0.00000
61 8D+1 0.00041 0.00041 0.00000 0.00041
62 8D-1 0.00143 0.00071 0.00071 0.00000
63 8D+2 0.00065 0.00033 0.00033 0.00000
64 8D-2 0.00066 0.00066 0.00000 0.00066
65 9D 0 0.00317 0.00159 0.00159 0.00000
66 9D+1 0.00165 0.00165 0.00000 0.00165
67 9D-1 0.00148 0.00074 0.00074 0.00000
68 9D+2 0.00001 0.00001 0.00001 0.00000
69 9D-2 0.00215 0.00215 0.00000 0.00215
70 3 H 1S 0.25752 0.12876 0.12876 0.00000
71 2S 0.41978 0.20989 0.20989 0.00000
72 3S 0.00931 0.00465 0.00465 0.00000
73 4S -0.00254 -0.00127 -0.00127 0.00000
74 5PX 0.00165 0.00165 0.00000 0.00165
75 5PY 0.00674 0.00337 0.00337 0.00000
76 5PZ 0.00546 0.00273 0.00273 0.00000
77 6PX 0.01236 0.01236 0.00000 0.01236
78 6PY 0.00749 0.00374 0.00374 0.00000
79 6PZ 0.01420 0.00710 0.00710 0.00000
80 7PX 0.00503 0.00503 0.00000 0.00503
81 7PY 0.00178 0.00089 0.00089 0.00000
82 7PZ 0.00607 0.00303 0.00303 0.00000
83 8D 0 0.00096 0.00048 0.00048 0.00000
84 8D+1 0.00041 0.00041 0.00000 0.00041
85 8D-1 0.00143 0.00071 0.00071 0.00000
86 8D+2 0.00065 0.00033 0.00033 0.00000
87 8D-2 0.00066 0.00066 0.00000 0.00066
88 9D 0 0.00317 0.00159 0.00159 0.00000
89 9D+1 0.00165 0.00165 0.00000 0.00165
90 9D-1 0.00148 0.00074 0.00074 0.00000
91 9D+2 0.00001 0.00001 0.00001 0.00000
92 9D-2 0.00215 0.00215 0.00000 0.00215
Condensed to atoms (all electrons):
1 2 3
1 N 6.918293 0.283444 0.283444
2 H 0.283444 0.456742 0.017225
3 H 0.283444 0.017225 0.456742
Atomic-Atomic Spin Densities.
1 2 3
1 N 0.908730 0.021718 0.021718
2 H 0.021718 0.001618 0.000581
3 H 0.021718 0.000581 0.001618
Mulliken charges and spin densities:
1 2
1 N -0.485180 0.952167
2 H 0.242590 0.023917
3 H 0.242590 0.023917
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 22.0059
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8949 Tot= 1.8949
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.1753 YY= -5.5246 ZZ= -7.5826
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4144 YY= 1.2362 ZZ= -0.8218
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7999 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4077 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.4188 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.6917 YYYY= -9.3388 ZZZZ= -11.2000 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.9659 XXZZ= -3.0123 YYZZ= -3.0453
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.514065668132D+00 E-N=-1.455649903560D+02 KE= 5.548489405549D+01
Symmetry A1 KE= 5.113869171234D+01
Symmetry A2 KE=-3.217976848912D-20
Symmetry B1 KE= 1.711223226133D+00
Symmetry B2 KE= 2.634979117019D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.597552 22.128812
2 (A1)--O -1.154577 1.839579
3 (B2)--O -0.642617 1.317490
4 (A1)--O -0.507979 1.600954
5 (B1)--O -0.504556 1.711223
6 (A1)--V 0.028554 0.076636
7 (B2)--V 0.047421 0.067476
8 (A1)--V 0.122382 0.204393
9 (B1)--V 0.122564 0.185558
10 (A1)--V 0.155309 0.341684
11 (B2)--V 0.165412 0.210801
12 (B2)--V 0.216174 0.404613
13 (A1)--V 0.231906 0.288182
14 (A2)--V 0.253722 0.282456
15 (A1)--V 0.281487 0.442591
16 (B1)--V 0.281660 0.384265
17 (B2)--V 0.361660 0.386692
18 (A1)--V 0.417280 0.874552
19 (B2)--V 0.448283 0.883784
20 (B2)--V 0.483602 0.654752
21 (A1)--V 0.501760 0.596342
22 (B1)--V 0.537920 0.616863
23 (A2)--V 0.571556 0.644495
24 (A1)--V 0.577121 0.679042
25 (A1)--V 0.742159 1.118741
26 (B1)--V 0.768902 1.316957
27 (B2)--V 0.798167 1.243456
28 (A1)--V 0.804585 1.583166
29 (B1)--V 0.852749 0.959181
30 (A1)--V 0.891694 0.983206
31 (A2)--V 0.906113 0.986521
32 (B2)--V 0.907271 1.098612
33 (B2)--V 1.001676 1.333969
34 (B1)--V 1.003116 1.200408
35 (A1)--V 1.008691 1.597554
36 (B2)--V 1.068048 1.226533
37 (B2)--V 1.100535 1.342962
38 (A2)--V 1.133305 1.177902
39 (A1)--V 1.142401 1.269739
40 (A1)--V 1.295827 1.631244
41 (A2)--V 1.302778 1.589726
42 (B1)--V 1.372842 1.763313
43 (A1)--V 1.404937 1.882612
44 (A1)--V 1.660279 1.854090
45 (B1)--V 1.667882 1.822339
46 (B2)--V 1.712151 1.900212
47 (A2)--V 1.743701 1.862498
48 (B2)--V 1.761448 2.031181
49 (A1)--V 1.842360 1.990056
50 (B1)--V 1.895244 1.997578
51 (B2)--V 2.007592 2.790335
52 (A1)--V 2.019896 2.788058
53 (B1)--V 2.103171 2.653592
54 (B2)--V 2.121090 2.374566
55 (A1)--V 2.222331 3.444467
56 (B2)--V 2.333798 2.843014
57 (A2)--V 2.350399 2.705471
58 (A1)--V 2.445178 3.363506
59 (A1)--V 3.283549 4.505250
60 (B2)--V 3.321948 4.383979
61 (B1)--V 3.560052 6.985865
62 (A2)--V 3.927804 4.383613
63 (A1)--V 3.968150 5.766046
64 (B1)--V 3.995386 4.435449
65 (A1)--V 4.000814 5.691603
66 (B2)--V 4.070116 4.571862
67 (A2)--V 4.142665 4.647656
68 (B1)--V 4.175288 4.723739
69 (B2)--V 4.228980 5.057615
70 (A1)--V 4.303120 4.892195
71 (B2)--V 4.405300 6.782484
72 (A1)--V 4.521761 5.526179
73 (B2)--V 4.643082 5.293440
74 (A2)--V 4.678397 5.084538
75 (B1)--V 4.800466 5.617663
76 (A1)--V 4.875279 6.057848
77 (B2)--V 4.960577 5.498515
78 (A1)--V 5.044652 6.423693
79 (B2)--V 5.123011 6.445427
80 (B1)--V 5.224018 6.499078
81 (B1)--V 5.255730 6.355059
82 (A2)--V 5.376399 6.938724
83 (A1)--V 5.469843 7.311049
84 (B1)--V 5.871340 6.803480
85 (A1)--V 5.917694 7.138045
86 (B2)--V 5.955048 7.264272
87 (A2)--V 6.052804 6.954510
88 (A1)--V 6.068626 8.645811
89 (B2)--V 6.472310 7.839344
90 (A1)--V 6.493330 7.680488
91 (B2)--V 7.559583 9.272145
92 (A1)--V 14.530113 35.406600
Total kinetic energy from orbitals= 5.719611728163D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 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 2.176971 -1.087022 -1.089949
2 Atom -0.010308 0.028426 -0.018118
3 Atom -0.010308 0.028426 -0.018118
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.092941
3 Atom 0.000000 0.000000 0.092941
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0899 -42.037 -15.000 -14.022 0.0000 0.0000 1.0000
1 N(14) Bbb -1.0870 -41.924 -14.960 -13.984 0.0000 1.0000 0.0000
Bcc 2.1770 83.961 29.959 28.006 1.0000 0.0000 0.0000
Baa -0.0907 -48.370 -17.260 -16.135 0.0000 0.6153 0.7883
2 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000
Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 -0.6153
Baa -0.0907 -48.370 -17.260 -16.135 0.0000 -0.6153 0.7883
3 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000
Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 0.6153
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 8.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2N1(2)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\H,1,1.0312
8471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B
1\HF=-55.5825637\MP2=-55.7769956\MP3=-55.7919821\PUHF=-55.5825637\PMP2
-0=-55.7769956\MP4SDQ=-55.7931817\CCSD=-55.7934472\CCSD(T)=-55.799794\
RMSD=4.185e-09\PG=C02V [C2(N1),SGV(H2)]\\@
LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.
Job cpu time: 0 days 1 hours 32 minutes 43.8 seconds.
File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 08:32:48 2019.
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