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srDFT_G2/G09/Large_core/Molecules/avtz/NH3.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=NH3.inp
Output=NH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-131336.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131337.
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 08:32:48 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
X 1 1.
H 1 RNH 2 XNH
H 1 RNH 2 XNH 3 120. 0
H 1 RNH 2 XNH 3 240. 0
Variables:
RNH 1.01719
XNH 113.26167
NAtoms= 4 NQM= 4 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 4
IAtWgt= 14 1 1 1
AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250
NucSpn= 2 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000 0.0000000 0.0000000
NMagM= 0.4037610 2.7928460 2.7928460 2.7928460
AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 08:32:48 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 0.934507 0.000000 -0.401722
3 1 0 -0.467254 -0.809307 -0.401722
4 1 0 -0.467254 0.809307 -0.401722
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 N 0.000000
2 H 1.017194 0.000000
3 H 1.017194 1.618614 0.000000
4 H 1.017194 1.618614 1.618614 0.000000
Stoichiometry H3N
Framework group C3V[C3(N),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.120516
2 1 0 0.000000 0.934507 -0.281205
3 1 0 0.809307 -0.467254 -0.281205
4 1 0 -0.809307 -0.467254 -0.281205
---------------------------------------------------------------------
Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844
Leave Link 202 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 0.5
(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 63 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972
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 0.227743117972
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 0.227743117972
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.227743117972
0.5760000000D-01 0.1000000000D+01
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.227743117972
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 0.227743117972
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.227743117972
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.227743117972
0.4910000000D-01 0.1000000000D+01
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.227743117972
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.227743117972
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.227743117972
0.1510000000D+00 0.1000000000D+01
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.227743117972
0.1093000000D+01 0.1000000000D+01
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.227743117972
0.3640000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.765963069361 -0.531400608601
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 1.765963069361 -0.531400608601
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.765963069361 -0.531400608601
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.765963069361 -0.531400608601
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.765963069361 -0.531400608601
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.765963069361 -0.531400608601
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.765963069361 -0.531400608601
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.765963069361 -0.531400608601
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.765963069361 -0.531400608601
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 24 S 3 bf 70 - 70 1.529368880212 -0.882981534680 -0.531400608601
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 1.529368880212 -0.882981534680 -0.531400608601
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 1 bf 72 - 72 1.529368880212 -0.882981534680 -0.531400608601
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 27 S 1 bf 73 - 73 1.529368880212 -0.882981534680 -0.531400608601
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 28 P 1 bf 74 - 76 1.529368880212 -0.882981534680 -0.531400608601
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 29 P 1 bf 77 - 79 1.529368880212 -0.882981534680 -0.531400608601
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 80 - 82 1.529368880212 -0.882981534680 -0.531400608601
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 31 D 1 bf 83 - 87 1.529368880212 -0.882981534680 -0.531400608601
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 32 D 1 bf 88 - 92 1.529368880212 -0.882981534680 -0.531400608601
0.2470000000D+00 0.1000000000D+01
Atom H4 Shell 33 S 3 bf 93 - 93 -1.529368880212 -0.882981534680 -0.531400608601
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 34 S 1 bf 94 - 94 -1.529368880212 -0.882981534680 -0.531400608601
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 35 S 1 bf 95 - 95 -1.529368880212 -0.882981534680 -0.531400608601
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 36 S 1 bf 96 - 96 -1.529368880212 -0.882981534680 -0.531400608601
0.2526000000D-01 0.1000000000D+01
Atom H4 Shell 37 P 1 bf 97 - 99 -1.529368880212 -0.882981534680 -0.531400608601
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 38 P 1 bf 100 - 102 -1.529368880212 -0.882981534680 -0.531400608601
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 39 P 1 bf 103 - 105 -1.529368880212 -0.882981534680 -0.531400608601
0.1020000000D+00 0.1000000000D+01
Atom H4 Shell 40 D 1 bf 106 - 110 -1.529368880212 -0.882981534680 -0.531400608601
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 41 D 1 bf 111 - 115 -1.529368880212 -0.882981534680 -0.531400608601
0.2470000000D+00 0.1000000000D+01
There are 80 symmetry adapted cartesian basis functions of A' symmetry.
There are 50 symmetry adapted cartesian basis functions of A" symmetry.
There are 69 symmetry adapted basis functions of A' symmetry.
There are 46 symmetry adapted basis functions of A" symmetry.
115 basis functions, 153 primitive gaussians, 130 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 11.9056721986 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 115 RedAO= T EigKep= 2.88D-04 NBF= 69 46
NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 69 46
Leave Link 302 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 08:32:48 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= -56.3532619322728
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E)
(E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E)
(A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E)
(A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E)
(E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E)
(E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E)
(E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Fri Apr 5 08:32:49 2019, MaxMem= 13421772800 cpu: 6.0
(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=33542755.
IVT= 73638 IEndB= 73638 NGot= 13421772800 MDV= 13399381642
LenX= 13399381642 LenY= 13399364301
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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -56.1083914328266
DIIS: error= 5.23D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -56.1083914328266 IErMin= 1 ErrMin= 5.23D-02
ErrMax= 5.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01
IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.380 Goal= None Shift= 0.000
GapD= 0.380 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.12D-03 MaxDP=5.33D-02 OVMax= 1.52D-01
Cycle 2 Pass 1 IDiag 1:
E= -56.1692961813507 Delta-E= -0.060904748524 Rises=F Damp=T
DIIS: error= 1.43D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -56.1692961813507 IErMin= 2 ErrMin= 1.43D-02
ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.01D-01
IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
Coeff-Com: -0.387D+00 0.139D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.332D+00 0.133D+01
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=8.42D-04 MaxDP=3.96D-02 DE=-6.09D-02 OVMax= 6.61D-02
Cycle 3 Pass 1 IDiag 1:
E= -56.2194497459870 Delta-E= -0.050153564636 Rises=F Damp=F
DIIS: error= 2.25D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -56.2194497459870 IErMin= 3 ErrMin= 2.25D-03
ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.85D-02
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02
Coeff-Com: -0.436D-01 0.308D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.427D-01 0.301D-01 0.101D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=6.76D-05 MaxDP=1.92D-03 DE=-5.02D-02 OVMax= 5.42D-03
Cycle 4 Pass 1 IDiag 1:
E= -56.2197371467115 Delta-E= -0.000287400724 Rises=F Damp=F
DIIS: error= 3.85D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -56.2197371467115 IErMin= 4 ErrMin= 3.85D-04
ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 2.89D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03
Coeff-Com: 0.238D-01-0.264D-01-0.449D+00 0.145D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.237D-01-0.263D-01-0.447D+00 0.145D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=3.38D-05 MaxDP=9.11D-04 DE=-2.87D-04 OVMax= 3.25D-03
Cycle 5 Pass 1 IDiag 1:
E= -56.2197594013439 Delta-E= -0.000022254632 Rises=F Damp=F
DIIS: error= 6.95D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -56.2197594013439 IErMin= 5 ErrMin= 6.95D-05
ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 8.16D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01
Coeff: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=9.64D-06 MaxDP=4.56D-04 DE=-2.23D-05 OVMax= 7.46D-04
Cycle 6 Pass 1 IDiag 1:
E= -56.2197601053312 Delta-E= -0.000000703987 Rises=F Damp=F
DIIS: error= 1.29D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -56.2197601053312 IErMin= 6 ErrMin= 1.29D-05
ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.82D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01
Coeff: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=1.63D-06 MaxDP=7.28D-05 DE=-7.04D-07 OVMax= 1.53D-04
Cycle 7 Pass 1 IDiag 1:
E= -56.2197601275343 Delta-E= -0.000000022203 Rises=F Damp=F
DIIS: error= 2.46D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -56.2197601275343 IErMin= 7 ErrMin= 2.46D-06
ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 5.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00
Coeff-Com: 0.132D+01
Coeff: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00
Coeff: 0.132D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=2.17D-07 MaxDP=7.19D-06 DE=-2.22D-08 OVMax= 2.40D-05
Cycle 8 Pass 1 IDiag 1:
E= -56.2197601281869 Delta-E= -0.000000000653 Rises=F Damp=F
DIIS: error= 5.00D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -56.2197601281869 IErMin= 8 ErrMin= 5.00D-07
ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-12 BMatP= 1.85D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01
Coeff-Com: -0.331D+00 0.129D+01
Coeff: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01
Coeff: -0.331D+00 0.129D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=3.79D-08 MaxDP=9.27D-07 DE=-6.53D-10 OVMax= 3.95D-06
Cycle 9 Pass 1 IDiag 1:
E= -56.2197601282159 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -56.2197601282159 IErMin= 9 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 8.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01
Coeff-Com: 0.120D-02-0.357D+00 0.135D+01
Coeff: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01
Coeff: 0.120D-02-0.357D+00 0.135D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=1.44D-08 MaxDP=5.78D-07 DE=-2.90D-11 OVMax= 1.42D-06
Cycle 10 Pass 1 IDiag 1:
E= -56.2197601282184 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.92D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -56.2197601282184 IErMin=10 ErrMin= 1.92D-08
ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 5.92D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02
Coeff-Com: 0.203D-01-0.180D-01-0.227D+00 0.123D+01
Coeff: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02
Coeff: 0.203D-01-0.180D-01-0.227D+00 0.123D+01
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=2.05D-09 MaxDP=5.39D-08 DE=-2.47D-12 OVMax= 2.20D-07
SCF Done: E(ROHF) = -56.2197601282 A.U. after 10 cycles
NFock= 10 Conv=0.20D-08 -V/T= 2.0019
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.611043670088D+01 PE=-1.556231678209D+02 EE= 3.138729879319D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 29.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 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 2.74D-05
Largest valence mixing into a core orbital is 1.78D-04
Largest core mixing into a valence orbital is 2.74D-05
Range of M.O.s used for correlation: 2 115
NBasis= 115 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 114 NOA= 4 NOB= 4 NVA= 110 NVB= 110
**** Warning!!: The largest alpha MO coefficient is 0.18892812D+02
**** Warning!!: The largest beta MO coefficient is 0.18892812D+02
Singles contribution to E2= -0.7154576129D-15
Leave Link 801 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 7.7
(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= 13421233719
LASXX= 1438717 LTotXX= 1438717 LenRXX= 2920170
LTotAB= 1481453 MaxLAS= 2806224 LenRXY= 0
NonZer= 4358887 LenScr= 7208960 LnRSAI= 2806224
LnScr1= 4718592 LExtra= 0 Total= 17653946
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= 4 LenV= 13421233719
LASXX= 1438717 LTotXX= 1438717 LenRXX= 2817952
LTotAB= 1379235 MaxLAS= 2806224 LenRXY= 0
NonZer= 4256669 LenScr= 6815744 LnRSAI= 2806224
LnScr1= 4718592 LExtra= 0 Total= 17158512
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7954301999D-02 E2= -0.2659819807D-01
alpha-beta T2 = 0.5144708811D-01 E2= -0.1874684622D+00
beta-beta T2 = 0.7954301999D-02 E2= -0.2659819807D-01
ANorm= 0.1033129078D+01
E2 = -0.2406648583D+00 EUMP2 = -0.56460424986558D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.56219760128D+02 E(PMP2)= -0.56460424987D+02
Leave Link 804 at Fri Apr 5 08:32:52 2019, MaxMem= 13421772800 cpu: 26.1
(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=33470771.
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= 6670 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.15024741D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.4495462D-02 conv= 1.00D-05.
RLE energy= -0.2361492244
E3= -0.10422759D-01 EROMP3= -0.56470847746D+02
E4(SDQ)= -0.14365965D-02 ROMP4(SDQ)= -0.56472284342D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.23606288 E(Corr)= -56.455823005
NORM(A)= 0.10316493D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8000858D-01 conv= 1.00D-05.
RLE energy= -0.2380899294
DE(Corr)= -0.24626354 E(CORR)= -56.466023668 Delta=-1.02D-02
NORM(A)= 0.10321844D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5263910D-01 conv= 1.00D-05.
RLE energy= -0.2465825749
DE(Corr)= -0.24719273 E(CORR)= -56.466952860 Delta=-9.29D-04
NORM(A)= 0.10352858D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.8760753D-02 conv= 1.00D-05.
RLE energy= -0.2534289880
DE(Corr)= -0.25003200 E(CORR)= -56.469792131 Delta=-2.84D-03
NORM(A)= 0.10387167D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3430137D-02 conv= 1.00D-05.
RLE energy= -0.2521395846
DE(Corr)= -0.25275236 E(CORR)= -56.472512492 Delta=-2.72D-03
NORM(A)= 0.10381131D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.8215113D-03 conv= 1.00D-05.
RLE energy= -0.2523496474
DE(Corr)= -0.25226366 E(CORR)= -56.472023790 Delta= 4.89D-04
NORM(A)= 0.10382357D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.2634239D-04 conv= 1.00D-05.
RLE energy= -0.2523460631
DE(Corr)= -0.25234693 E(CORR)= -56.472107053 Delta=-8.33D-05
NORM(A)= 0.10382393D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4643574D-04 conv= 1.00D-05.
RLE energy= -0.2523469539
DE(Corr)= -0.25234791 E(CORR)= -56.472108037 Delta=-9.84D-07
NORM(A)= 0.10382397D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.9010438D-05 conv= 1.00D-05.
RLE energy= -0.2523468037
DE(Corr)= -0.25234658 E(CORR)= -56.472106707 Delta= 1.33D-06
NORM(A)= 0.10382402D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.4627951D-05 conv= 1.00D-05.
RLE energy= -0.2523467224
DE(Corr)= -0.25234677 E(CORR)= -56.472106895 Delta=-1.88D-07
NORM(A)= 0.10382403D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1068113D-05 conv= 1.00D-05.
RLE energy= -0.2523468093
DE(Corr)= -0.25234677 E(CORR)= -56.472106903 Delta=-7.59D-09
NORM(A)= 0.10382403D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.9322444D-06 conv= 1.00D-05.
RLE energy= -0.2523468223
DE(Corr)= -0.25234681 E(CORR)= -56.472106941 Delta=-3.83D-08
NORM(A)= 0.10382404D+01
CI/CC converged in 12 iterations to DelEn=-3.83D-08 Conv= 1.00D-07 ErrA1= 3.93D-06 Conv= 1.00D-05
Largest amplitude= 1.98D-02
Time for triples= 6411.21 seconds.
T4(CCSD)= -0.86289327D-02
T5(CCSD)= 0.22391541D-03
CCSD(T)= -0.56480511959D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 08:38:00 2019, MaxMem= 13421772800 cpu: 7136.0
(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) (E) (E) (A1)
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E)
(A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E)
(E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1)
(A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E)
(A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2)
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.54439 -1.14214 -0.62471 -0.62471 -0.43312
Alpha virt. eigenvalues -- 0.02935 0.04874 0.04874 0.11776 0.15235
Alpha virt. eigenvalues -- 0.16251 0.16251 0.22110 0.22110 0.23462
Alpha virt. eigenvalues -- 0.23462 0.25396 0.35625 0.35714 0.37057
Alpha virt. eigenvalues -- 0.37057 0.42762 0.46040 0.46040 0.48645
Alpha virt. eigenvalues -- 0.48645 0.56605 0.60014 0.60014 0.74929
Alpha virt. eigenvalues -- 0.78361 0.78361 0.81086 0.87783 0.90391
Alpha virt. eigenvalues -- 0.91552 0.91552 0.97447 0.97447 1.03438
Alpha virt. eigenvalues -- 1.03674 1.03674 1.08158 1.10253 1.10253
Alpha virt. eigenvalues -- 1.14312 1.14312 1.18550 1.22011 1.22011
Alpha virt. eigenvalues -- 1.32730 1.35520 1.35520 1.61620 1.76034
Alpha virt. eigenvalues -- 1.76034 1.76745 1.86132 1.86132 1.86358
Alpha virt. eigenvalues -- 1.99908 2.03579 2.03579 2.04726 2.04726
Alpha virt. eigenvalues -- 2.28750 2.32771 2.37292 2.37292 2.43757
Alpha virt. eigenvalues -- 2.43757 2.46248 3.36249 3.54719 3.54719
Alpha virt. eigenvalues -- 3.97204 3.97204 4.04863 4.12681 4.12681
Alpha virt. eigenvalues -- 4.20170 4.23348 4.25968 4.25968 4.30010
Alpha virt. eigenvalues -- 4.35032 4.35032 4.47518 4.54167 4.54167
Alpha virt. eigenvalues -- 4.68441 4.72467 4.72467 4.94432 4.94432
Alpha virt. eigenvalues -- 4.99025 5.04711 5.04711 5.09740 5.26571
Alpha virt. eigenvalues -- 5.69517 5.69517 5.69797 5.87943 5.87943
Alpha virt. eigenvalues -- 6.01462 6.34829 6.34829 6.36363 6.58814
Alpha virt. eigenvalues -- 6.92046 6.92046 7.67849 7.67849 17.05820
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -15.54439 -1.14214 -0.62471 -0.62471 -0.43312
1 1 N 1S 0.97776 -0.18719 0.00000 0.00000 -0.06034
2 2S -0.00781 0.45606 0.00000 0.00000 0.16412
3 3S 0.04245 0.11262 0.00000 0.00000 0.04491
4 4S 0.00064 0.27931 0.00000 0.00000 0.30127
5 5S 0.00026 0.02732 0.00000 0.00000 0.08397
6 6PX 0.00000 0.00000 0.00000 0.25376 0.00000
7 6PY 0.00000 0.00000 0.25376 0.00000 0.00000
8 6PZ -0.00201 -0.04262 0.00000 0.00000 0.29739
9 7PX 0.00000 0.00000 0.00000 0.30745 0.00000
10 7PY 0.00000 0.00000 0.30745 0.00000 0.00000
11 7PZ 0.00107 -0.06439 0.00000 0.00000 0.38077
12 8PX 0.00000 0.00000 0.00000 0.16915 0.00000
13 8PY 0.00000 0.00000 0.16915 0.00000 0.00000
14 8PZ 0.00084 -0.01382 0.00000 0.00000 0.26682
15 9PX 0.00000 0.00000 0.00000 0.00803 0.00000
16 9PY 0.00000 0.00000 0.00803 0.00000 0.00000
17 9PZ 0.00001 0.00005 0.00000 0.00000 0.03320
18 10D 0 -0.00018 -0.00291 0.00000 0.00000 -0.00482
19 10D+1 0.00000 0.00000 0.00000 -0.01179 0.00000
20 10D-1 0.00000 0.00000 -0.01179 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.00894 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.00894 0.00000
23 11D 0 0.00028 -0.00655 0.00000 0.00000 -0.01559
24 11D+1 0.00000 0.00000 0.00000 -0.02269 0.00000
25 11D-1 0.00000 0.00000 -0.02269 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.01229 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.01229 0.00000
28 12D 0 0.00005 0.00127 0.00000 0.00000 -0.01112
29 12D+1 0.00000 0.00000 0.00000 -0.00727 0.00000
30 12D-1 0.00000 0.00000 -0.00727 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.00502 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 -0.00502 0.00000
33 13F 0 0.00024 0.00291 0.00000 0.00000 -0.00272
34 13F+1 0.00000 0.00000 0.00000 -0.00151 0.00000
35 13F-1 0.00000 0.00000 -0.00151 0.00000 0.00000
36 13F+2 0.00000 0.00000 -0.00032 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 -0.00032 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.00041 -0.00324 0.00000 0.00000 -0.00033
40 14F 0 -0.00040 0.00179 0.00000 0.00000 0.00093
41 14F+1 0.00000 0.00000 0.00000 0.00106 0.00000
42 14F-1 0.00000 0.00000 0.00106 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00382 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00382 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00055 -0.00161 0.00000 0.00000 -0.00251
47 2 H 1S 0.00036 0.08675 0.16393 0.00000 -0.04305
48 2S 0.00125 0.08065 0.25044 0.00000 -0.09918
49 3S -0.00036 -0.01008 0.04910 0.00000 -0.05381
50 4S -0.00001 -0.00171 -0.00443 0.00000 -0.00320
51 5PX 0.00000 0.00000 0.00000 0.00586 0.00000
52 5PY 0.00018 -0.01009 -0.01459 0.00000 0.00560
53 5PZ -0.00009 0.00363 0.00840 0.00000 0.00626
54 6PX 0.00000 0.00000 0.00000 0.01610 0.00000
55 6PY -0.00033 -0.00486 -0.01948 0.00000 0.01728
56 6PZ 0.00004 -0.00089 0.01659 0.00000 0.01861
57 7PX 0.00000 0.00000 0.00000 0.00685 0.00000
58 7PY 0.00010 0.00763 0.01311 0.00000 0.00164
59 7PZ -0.00017 -0.00488 -0.00148 0.00000 0.01690
60 8D 0 0.00006 -0.00063 -0.00154 0.00000 0.00265
61 8D+1 0.00000 0.00000 0.00000 0.00084 0.00000
62 8D-1 0.00030 -0.00104 -0.00514 0.00000 -0.00156
63 8D+2 0.00028 -0.00149 -0.00473 0.00000 0.00219
64 8D-2 0.00000 0.00000 0.00000 -0.00214 0.00000
65 9D 0 -0.00005 0.00096 0.00174 0.00000 0.00232
66 9D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
67 9D-1 -0.00002 0.00288 -0.00179 0.00000 -0.00524
68 9D+2 -0.00011 0.00237 0.00221 0.00000 -0.00162
69 9D-2 0.00000 0.00000 0.00000 -0.00277 0.00000
70 3 H 1S 0.00036 0.08675 -0.08196 0.14197 -0.04305
71 2S 0.00125 0.08065 -0.12522 0.21689 -0.09918
72 3S -0.00036 -0.01008 -0.02455 0.04252 -0.05381
73 4S -0.00001 -0.00171 0.00221 -0.00384 -0.00320
74 5PX 0.00016 -0.00874 0.00886 -0.00947 0.00485
75 5PY -0.00009 0.00505 0.00075 0.00886 -0.00280
76 5PZ -0.00009 0.00363 -0.00420 0.00728 0.00626
77 6PX -0.00028 -0.00421 0.01540 -0.01058 0.01496
78 6PY 0.00016 0.00243 0.00721 0.01540 -0.00864
79 6PZ 0.00004 -0.00089 -0.00829 0.01437 0.01861
80 7PX 0.00008 0.00660 -0.00271 0.01154 0.00142
81 7PY -0.00005 -0.00381 0.00841 -0.00271 -0.00082
82 7PZ -0.00017 -0.00488 0.00074 -0.00128 0.01690
83 8D 0 0.00006 -0.00063 0.00077 -0.00134 0.00265
84 8D+1 0.00026 -0.00090 0.00259 -0.00365 -0.00135
85 8D-1 -0.00015 0.00052 -0.00065 0.00259 0.00078
86 8D+2 -0.00014 0.00075 -0.00279 0.00112 -0.00110
87 8D-2 0.00024 -0.00129 0.00112 -0.00408 0.00190
88 9D 0 -0.00005 0.00096 -0.00087 0.00151 0.00232
89 9D+1 -0.00002 0.00249 0.00075 -0.00135 -0.00454
90 9D-1 0.00001 -0.00144 -0.00049 0.00075 0.00262
91 9D+2 0.00005 -0.00118 -0.00152 -0.00215 0.00081
92 9D-2 -0.00009 0.00205 -0.00215 0.00097 -0.00140
93 4 H 1S 0.00036 0.08675 -0.08196 -0.14197 -0.04305
94 2S 0.00125 0.08065 -0.12522 -0.21689 -0.09918
95 3S -0.00036 -0.01008 -0.02455 -0.04252 -0.05381
96 4S -0.00001 -0.00171 0.00221 0.00384 -0.00320
97 5PX -0.00016 0.00874 -0.00886 -0.00947 -0.00485
98 5PY -0.00009 0.00505 0.00075 -0.00886 -0.00280
99 5PZ -0.00009 0.00363 -0.00420 -0.00728 0.00626
100 6PX 0.00028 0.00421 -0.01540 -0.01058 -0.01496
101 6PY 0.00016 0.00243 0.00721 -0.01540 -0.00864
102 6PZ 0.00004 -0.00089 -0.00829 -0.01437 0.01861
103 7PX -0.00008 -0.00660 0.00271 0.01154 -0.00142
104 7PY -0.00005 -0.00381 0.00841 0.00271 -0.00082
105 7PZ -0.00017 -0.00488 0.00074 0.00128 0.01690
106 8D 0 0.00006 -0.00063 0.00077 0.00134 0.00265
107 8D+1 -0.00026 0.00090 -0.00259 -0.00365 0.00135
108 8D-1 -0.00015 0.00052 -0.00065 -0.00259 0.00078
109 8D+2 -0.00014 0.00075 -0.00279 -0.00112 -0.00110
110 8D-2 -0.00024 0.00129 -0.00112 -0.00408 -0.00190
111 9D 0 -0.00005 0.00096 -0.00087 -0.00151 0.00232
112 9D+1 0.00002 -0.00249 -0.00075 -0.00135 0.00454
113 9D-1 0.00001 -0.00144 -0.00049 -0.00075 0.00262
114 9D+2 0.00005 -0.00118 -0.00152 0.00215 0.00081
115 9D-2 0.00009 -0.00205 0.00215 0.00097 0.00140
6 7 8 9 10
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- 0.02935 0.04874 0.04874 0.11776 0.15235
1 1 N 1S -0.02447 0.00000 0.00000 0.00186 0.05672
2 2S 0.06709 0.00000 0.00000 -0.00501 -0.15193
3 3S 0.00959 0.00000 0.00000 -0.00349 -0.07094
4 4S 1.51098 0.00000 0.00000 0.69704 4.29266
5 5S 2.89425 0.00000 0.00000 3.60804 7.37591
6 6PX 0.00000 0.00000 -0.02615 0.00000 0.00000
7 6PY 0.00000 -0.02615 0.00000 0.00000 0.00000
8 6PZ -0.01877 0.00000 0.00000 0.07609 0.02623
9 7PX 0.00000 0.00000 -0.09225 0.00000 0.00000
10 7PY 0.00000 -0.09225 0.00000 0.00000 0.00000
11 7PZ -0.07557 0.00000 0.00000 0.06493 -0.11414
12 8PX 0.00000 0.00000 -0.71757 0.00000 0.00000
13 8PY 0.00000 -0.71757 0.00000 0.00000 0.00000
14 8PZ -0.32015 0.00000 0.00000 -0.67726 -0.66286
15 9PX 0.00000 0.00000 -1.38235 0.00000 0.00000
16 9PY 0.00000 -1.38235 0.00000 0.00000 0.00000
17 9PZ -0.14595 0.00000 0.00000 -2.26068 0.12205
18 10D 0 0.00123 0.00000 0.00000 -0.00295 0.00308
19 10D+1 0.00000 0.00000 0.00044 0.00000 0.00000
20 10D-1 0.00000 0.00044 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00076 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00076 0.00000 0.00000
23 11D 0 -0.03150 0.00000 0.00000 0.01243 -0.10605
24 11D+1 0.00000 0.00000 0.03841 0.00000 0.00000
25 11D-1 0.00000 0.03841 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.03355 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.03355 0.00000 0.00000
28 12D 0 -0.09591 0.00000 0.00000 0.30788 -0.39624
29 12D+1 0.00000 0.00000 0.12366 0.00000 0.00000
30 12D-1 0.00000 0.12366 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.06997 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.06997 0.00000 0.00000
33 13F 0 0.00088 0.00000 0.00000 0.00188 0.00160
34 13F+1 0.00000 0.00000 0.00005 0.00000 0.00000
35 13F-1 0.00000 0.00005 0.00000 0.00000 0.00000
36 13F+2 0.00000 -0.00237 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 -0.00237 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.00212 0.00000 0.00000 -0.00069 -0.00635
40 14F 0 0.02183 0.00000 0.00000 -0.00823 0.06507
41 14F+1 0.00000 0.00000 0.00471 0.00000 0.00000
42 14F-1 0.00000 0.00471 0.00000 0.00000 0.00000
43 14F+2 0.00000 -0.00844 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 -0.00844 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.02599 0.00000 0.00000 0.01030 -0.08316
47 2 H 1S 0.00166 -0.01207 0.00000 -0.00728 0.01257
48 2S -0.22774 0.24955 0.00000 -0.06451 -0.66880
49 3S -0.85430 1.52791 0.00000 -1.24139 -2.37476
50 4S -0.75182 4.37596 0.00000 -0.37827 -0.87492
51 5PX 0.00000 0.00000 -0.00267 0.00000 0.00000
52 5PY -0.00290 -0.00081 0.00000 -0.00337 0.00637
53 5PZ 0.00052 -0.00081 0.00000 -0.00263 -0.00106
54 6PX 0.00000 0.00000 0.02432 0.00000 0.00000
55 6PY 0.07875 -0.07890 0.00000 0.10838 0.26277
56 6PZ -0.04031 0.04042 0.00000 0.03264 -0.15358
57 7PX 0.00000 0.00000 0.13487 0.00000 0.00000
58 7PY 0.18945 -0.40068 0.00000 0.17602 0.72505
59 7PZ -0.13608 0.22901 0.00000 0.44180 -0.64160
60 8D 0 0.00038 -0.00210 0.00000 0.00387 0.00176
61 8D+1 0.00000 0.00000 -0.00096 0.00000 0.00000
62 8D-1 0.00303 -0.00265 0.00000 0.00210 0.01029
63 8D+2 0.00214 -0.00422 0.00000 0.00416 0.00858
64 8D-2 0.00000 0.00000 0.00066 0.00000 0.00000
65 9D 0 0.00504 0.00262 0.00000 0.01372 0.01066
66 9D+1 0.00000 0.00000 0.00798 0.00000 0.00000
67 9D-1 0.01785 -0.02747 0.00000 -0.05857 0.07796
68 9D+2 0.00941 -0.01602 0.00000 0.03029 0.02955
69 9D-2 0.00000 0.00000 -0.02779 0.00000 0.00000
70 3 H 1S 0.00166 0.00604 -0.01046 -0.00728 0.01257
71 2S -0.22774 -0.12478 0.21612 -0.06451 -0.66880
72 3S -0.85430 -0.76396 1.32321 -1.24139 -2.37476
73 4S -0.75182 -2.18798 3.78969 -0.37827 -0.87492
74 5PX -0.00251 -0.00081 -0.00128 -0.00291 0.00552
75 5PY 0.00145 -0.00221 -0.00081 0.00168 -0.00319
76 5PZ 0.00052 0.00040 -0.00070 -0.00263 -0.00106
77 6PX 0.06820 0.04469 -0.05309 0.09386 0.22757
78 6PY -0.03938 -0.00149 0.04469 -0.05419 -0.13139
79 6PZ -0.04031 -0.02021 0.03500 0.03264 -0.15358
80 7PX 0.16407 0.23190 -0.26679 0.15244 0.62791
81 7PY -0.09473 0.00098 0.23190 -0.08801 -0.36252
82 7PZ -0.13608 -0.11451 0.19833 0.44180 -0.64160
83 8D 0 0.00038 0.00105 -0.00182 0.00387 0.00176
84 8D+1 0.00262 0.00073 -0.00222 0.00181 0.00891
85 8D-1 -0.00151 -0.00138 0.00073 -0.00105 -0.00514
86 8D+2 -0.00107 -0.00056 0.00211 -0.00208 -0.00429
87 8D-2 0.00186 0.00211 -0.00300 0.00360 0.00743
88 9D 0 0.00504 -0.00131 0.00227 0.01372 0.01066
89 9D+1 0.01546 0.01535 -0.01861 -0.05073 0.06752
90 9D-1 -0.00893 -0.00088 0.01535 0.02929 -0.03898
91 9D+2 -0.00471 -0.02485 -0.00509 -0.01514 -0.01478
92 9D-2 0.00815 -0.00509 -0.01896 0.02623 0.02559
93 4 H 1S 0.00166 0.00604 0.01046 -0.00728 0.01257
94 2S -0.22774 -0.12478 -0.21612 -0.06451 -0.66880
95 3S -0.85430 -0.76396 -1.32321 -1.24139 -2.37476
96 4S -0.75182 -2.18798 -3.78969 -0.37827 -0.87492
97 5PX 0.00251 0.00081 -0.00128 0.00291 -0.00552
98 5PY 0.00145 -0.00221 0.00081 0.00168 -0.00319
99 5PZ 0.00052 0.00040 0.00070 -0.00263 -0.00106
100 6PX -0.06820 -0.04469 -0.05309 -0.09386 -0.22757
101 6PY -0.03938 -0.00149 -0.04469 -0.05419 -0.13139
102 6PZ -0.04031 -0.02021 -0.03500 0.03264 -0.15358
103 7PX -0.16407 -0.23190 -0.26679 -0.15244 -0.62791
104 7PY -0.09473 0.00098 -0.23190 -0.08801 -0.36252
105 7PZ -0.13608 -0.11451 -0.19833 0.44180 -0.64160
106 8D 0 0.00038 0.00105 0.00182 0.00387 0.00176
107 8D+1 -0.00262 -0.00073 -0.00222 -0.00181 -0.00891
108 8D-1 -0.00151 -0.00138 -0.00073 -0.00105 -0.00514
109 8D+2 -0.00107 -0.00056 -0.00211 -0.00208 -0.00429
110 8D-2 -0.00186 -0.00211 -0.00300 -0.00360 -0.00743
111 9D 0 0.00504 -0.00131 -0.00227 0.01372 0.01066
112 9D+1 -0.01546 -0.01535 -0.01861 0.05073 -0.06752
113 9D-1 -0.00893 -0.00088 -0.01535 0.02929 -0.03898
114 9D+2 -0.00471 -0.02485 0.00509 -0.01514 -0.01478
115 9D-2 -0.00815 0.00509 -0.01896 -0.02623 -0.02559
11 12 13 14 15
(E)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.16251 0.16251 0.22110 0.22110 0.23462
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.05509 0.00000 0.10324 0.01628
7 6PY 0.05509 0.00000 0.10324 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.03196 0.00000 -0.05320 -0.02887
10 7PY -0.03196 0.00000 -0.05320 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 2.12303 0.00000 -0.48583 0.13015
13 8PY -2.12303 0.00000 -0.48583 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 4.21449 0.00000 -0.08094 1.10876
16 9PY -4.21449 0.00000 -0.08094 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00514 0.00000 0.00345 0.00807
20 10D-1 -0.00514 0.00000 0.00345 0.00000 0.00000
21 10D+2 -0.00470 0.00000 0.00825 0.00000 0.00000
22 10D-2 0.00000 0.00470 0.00000 0.00825 -0.01231
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.10041 0.00000 0.04270 -0.04259
25 11D-1 0.10041 0.00000 0.04270 0.00000 0.00000
26 11D+2 0.09882 0.00000 0.05203 0.00000 0.00000
27 11D-2 0.00000 -0.09882 0.00000 0.05203 0.15148
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 -0.60896 0.00000 -0.34582 -0.73776
30 12D-1 0.60896 0.00000 -0.34582 0.00000 0.00000
31 12D+2 0.52348 0.00000 -0.37272 0.00000 0.00000
32 12D-2 0.00000 -0.52348 0.00000 -0.37272 1.03998
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.00029 0.00000 -0.00279 -0.00258
35 13F-1 0.00029 0.00000 -0.00279 0.00000 0.00000
36 13F+2 -0.00584 0.00000 -0.00607 0.00000 0.00000
37 13F-2 0.00000 0.00584 0.00000 -0.00607 -0.00120
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 -0.00246 0.00000 0.03169 0.08157
42 14F-1 0.00246 0.00000 0.03169 0.00000 0.00000
43 14F+2 -0.03916 0.00000 0.02137 0.00000 0.00000
44 14F-2 0.00000 0.03916 0.00000 0.02137 -0.05582
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 0.01700 0.00000 -0.03218 0.00000 0.00000
48 2S 0.97728 0.00000 0.00694 0.00000 0.00000
49 3S 4.37147 0.00000 3.00104 0.00000 0.00000
50 4S 4.37987 0.00000 1.58967 0.00000 0.00000
51 5PX 0.00000 0.00941 0.00000 0.00602 0.00806
52 5PY -0.01583 0.00000 -0.00392 0.00000 0.00000
53 5PZ 0.00243 0.00000 0.00367 0.00000 0.00000
54 6PX 0.00000 -0.07398 0.00000 0.02236 -0.26921
55 6PY -0.19259 0.00000 -0.22450 0.00000 0.00000
56 6PZ 0.10095 0.00000 0.13780 0.00000 0.00000
57 7PX 0.00000 -0.34562 0.00000 0.06229 -1.87379
58 7PY -0.35442 0.00000 -2.59270 0.00000 0.00000
59 7PZ 0.51135 0.00000 0.98897 0.00000 0.00000
60 8D 0 -0.00760 0.00000 -0.00080 0.00000 0.00000
61 8D+1 0.00000 -0.00039 0.00000 -0.00364 0.00432
62 8D-1 -0.00762 0.00000 -0.00901 0.00000 0.00000
63 8D+2 -0.01345 0.00000 -0.00670 0.00000 0.00000
64 8D-2 0.00000 -0.00076 0.00000 -0.00082 0.01447
65 9D 0 0.07685 0.00000 -0.08886 0.00000 0.00000
66 9D+1 0.00000 0.03357 0.00000 0.09984 -0.08535
67 9D-1 -0.01254 0.00000 -0.16467 0.00000 0.00000
68 9D+2 0.06035 0.00000 -0.18870 0.00000 0.00000
69 9D-2 0.00000 0.08721 0.00000 -0.01332 0.19995
70 3 H 1S -0.00850 -0.01472 0.01609 -0.02787 0.01021
71 2S -0.48864 -0.84635 -0.00347 0.00601 0.17328
72 3S -2.18574 -3.78581 -1.50052 2.59897 2.36973
73 4S -2.18993 -3.79307 -0.79484 1.37669 -0.31919
74 5PX 0.00278 0.01423 0.00431 -0.00144 -0.00233
75 5PY -0.01102 -0.00278 0.00353 0.00431 0.00600
76 5PZ -0.00122 -0.00210 -0.00183 0.00317 -0.00256
77 6PX 0.11543 0.12594 0.10689 -0.16278 -0.08290
78 6PY 0.00734 -0.11543 -0.03936 0.10689 -0.10757
79 6PZ -0.05048 -0.08743 -0.06890 0.11934 0.20253
80 7PX 0.30313 0.17941 1.14964 -1.92895 -1.14050
81 7PY 0.17061 -0.30313 -0.60146 1.14964 -0.42336
82 7PZ -0.25568 -0.44284 -0.49448 0.85647 1.38654
83 8D 0 0.00380 0.00658 0.00040 -0.00069 0.00284
84 8D+1 0.00347 0.00562 0.00233 -0.00767 -0.00484
85 8D-1 -0.00161 -0.00347 -0.00498 0.00233 0.00529
86 8D+2 -0.00280 -0.00615 -0.00229 0.00255 0.00634
87 8D-2 0.00615 0.00990 0.00255 -0.00523 0.00349
88 9D 0 -0.03842 -0.06655 0.04443 -0.07696 0.09830
89 9D+1 -0.00911 0.01779 0.11454 -0.09855 -0.14549
90 9D-1 -0.02831 0.00911 0.03371 0.11454 0.03473
91 9D+2 -0.05032 0.06390 -0.05717 0.07594 0.09949
92 9D-2 -0.06390 -0.02346 0.07594 -0.14485 0.02762
93 4 H 1S -0.00850 0.01472 0.01609 0.02787 -0.01021
94 2S -0.48864 0.84635 -0.00347 -0.00601 -0.17328
95 3S -2.18574 3.78581 -1.50052 -2.59897 -2.36973
96 4S -2.18993 3.79307 -0.79484 -1.37669 0.31919
97 5PX -0.00278 0.01423 -0.00431 -0.00144 -0.00233
98 5PY -0.01102 0.00278 0.00353 -0.00431 -0.00600
99 5PZ -0.00122 0.00210 -0.00183 -0.00317 0.00256
100 6PX -0.11543 0.12594 -0.10689 -0.16278 -0.08290
101 6PY 0.00734 0.11543 -0.03936 -0.10689 0.10757
102 6PZ -0.05048 0.08743 -0.06890 -0.11934 -0.20253
103 7PX -0.30313 0.17941 -1.14964 -1.92895 -1.14050
104 7PY 0.17061 0.30313 -0.60146 -1.14964 0.42336
105 7PZ -0.25568 0.44284 -0.49448 -0.85647 -1.38654
106 8D 0 0.00380 -0.00658 0.00040 0.00069 -0.00284
107 8D+1 -0.00347 0.00562 -0.00233 -0.00767 -0.00484
108 8D-1 -0.00161 0.00347 -0.00498 -0.00233 -0.00529
109 8D+2 -0.00280 0.00615 -0.00229 -0.00255 -0.00634
110 8D-2 -0.00615 0.00990 -0.00255 -0.00523 0.00349
111 9D 0 -0.03842 0.06655 0.04443 0.07696 -0.09830
112 9D+1 0.00911 0.01779 -0.11454 -0.09855 -0.14549
113 9D-1 -0.02831 -0.00911 0.03371 -0.11454 -0.03473
114 9D+2 -0.05032 -0.06390 -0.05717 -0.07594 -0.09949
115 9D-2 0.06390 -0.02346 -0.07594 -0.14485 0.02762
16 17 18 19 20
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
Eigenvalues -- 0.23462 0.25396 0.35625 0.35714 0.37057
1 1 N 1S 0.00000 -0.02236 0.00000 -0.01914 0.00000
2 2S 0.00000 0.03739 0.00000 -0.02189 0.00000
3 3S 0.00000 0.01674 0.00000 -0.05407 0.00000
4 4S 0.00000 -0.64112 0.00000 2.65927 0.00000
5 5S 0.00000 3.18236 0.00000 8.00828 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.01628 0.00000 0.00000 0.00000 0.02884
8 6PZ 0.00000 0.01521 0.00000 -0.12683 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.02887 0.00000 0.00000 0.00000 -0.03498
11 7PZ 0.00000 0.06822 0.00000 -0.29533 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.13015 0.00000 0.00000 0.00000 1.56438
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71 2S -0.10004 0.16776 0.00000 -0.98337 0.06313
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73 4S 0.18428 -0.09508 0.00000 -0.38919 0.91430
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81 7PY -1.62936 0.42543 -2.48909 0.10067 -3.17888
82 7PZ -0.80052 -0.91331 0.00000 1.17299 0.88315
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85 8D-1 0.00127 -0.00053 -0.00790 -0.00659 -0.00492
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87 8D-2 0.00634 0.00226 -0.00376 0.01128 0.00109
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91 9D+2 0.14250 0.06242 0.39292 0.01564 0.17189
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93 4 H 1S -0.00589 -0.03420 0.00000 -0.00704 -0.02216
94 2S -0.10004 0.16776 0.00000 -0.98337 0.06313
95 3S -1.36816 -1.28213 0.00000 -3.32873 -2.56221
96 4S 0.18428 -0.09508 0.00000 -0.38919 0.91430
97 5PX -0.00600 0.00154 0.00420 0.00890 -0.00126
98 5PY 0.00460 0.00089 -0.00728 0.00514 0.00730
99 5PZ 0.00148 0.00854 0.00000 -0.01002 -0.00181
100 6PX 0.10757 0.07380 -0.12174 -0.30905 -0.01958
101 6PY -0.20711 0.04261 0.21087 -0.17843 -0.22562
102 6PZ -0.11693 -0.13566 0.00000 0.02045 0.07220
103 7PX 0.42336 0.73686 -1.43708 0.17436 -0.64794
104 7PY -1.62936 0.42543 2.48909 0.10067 -3.17888
105 7PZ -0.80052 -0.91331 0.00000 1.17299 0.88315
106 8D 0 -0.00164 0.00003 0.00000 0.00743 -0.00209
107 8D+1 -0.00529 -0.00091 -0.00456 -0.01141 -0.00099
108 8D-1 0.00127 -0.00053 0.00790 -0.00659 -0.00492
109 8D+2 0.01081 -0.00130 0.00652 -0.00651 -0.00501
110 8D-2 -0.00634 -0.00226 -0.00376 -0.01128 -0.00109
111 9D 0 -0.05675 -0.08646 0.00000 0.04853 0.18221
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113 9D-1 -0.10540 -0.05833 0.05217 0.08403 0.01573
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115 9D-2 -0.09949 0.10811 0.22685 0.02709 -0.25850
21 22 23 24 25
(E)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.37057 0.42762 0.46040 0.46040 0.48645
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10 7PY 0.00000 0.00000 -0.67050 0.00000 -0.06471
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27 11D-2 0.04421 0.00000 0.00000 0.20167 0.00000
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30 12D-1 0.00000 0.00000 0.17566 0.00000 2.03259
31 12D+2 0.00000 0.00000 0.07891 0.00000 2.39734
32 12D-2 0.07712 0.00000 0.00000 0.07891 0.00000
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35 13F-1 0.00000 0.00000 0.00136 0.00000 0.00888
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46 14F-3 0.00000 -0.04403 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 -0.01297 0.01501 0.00000 -0.09518
48 2S 0.00000 -0.75969 1.37192 0.00000 2.24191
49 3S 0.00000 -4.23899 15.23765 0.00000 10.00456
50 4S 0.00000 -0.60935 2.45424 0.00000 1.05041
51 5PX 0.00803 0.00000 0.00000 -0.01438 0.00000
52 5PY 0.00000 -0.01459 0.00724 0.00000 -0.03476
53 5PZ 0.00000 0.00474 -0.01202 0.00000 0.01124
54 6PX -0.21432 0.00000 0.00000 0.14763 0.00000
55 6PY 0.00000 0.39567 -0.68314 0.00000 -0.45928
56 6PZ 0.00000 -0.21025 0.38261 0.00000 0.04701
57 7PX -2.80480 0.00000 0.00000 -0.48177 0.00000
58 7PY 0.00000 1.94306 -5.74187 0.00000 -2.19024
59 7PZ 0.00000 -1.07875 1.82570 0.00000 -0.46114
60 8D 0 0.00000 0.00043 -0.01285 0.00000 -0.01015
61 8D+1 -0.00435 0.00000 0.00000 -0.00600 0.00000
62 8D-1 0.00000 0.01185 -0.02706 0.00000 -0.01024
63 8D+2 0.00000 0.00723 -0.03273 0.00000 -0.02436
64 8D-2 -0.00438 0.00000 0.00000 -0.00386 0.00000
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66 9D+1 -0.03879 0.00000 0.00000 0.07140 0.00000
67 9D-1 0.00000 0.19054 -0.25551 0.00000 0.27041
68 9D+2 0.00000 0.19730 -0.25463 0.00000 0.11102
69 9D-2 0.32113 0.00000 0.00000 -0.06884 0.00000
70 3 H 1S 0.03837 -0.01297 -0.00751 0.01300 0.04759
71 2S -0.10934 -0.75969 -0.68596 1.18812 -1.12095
72 3S 4.43788 -4.23899 -7.61883 13.19619 -5.00228
73 4S -1.58361 -0.60935 -1.22712 2.12544 -0.52521
74 5PX 0.00584 -0.01263 -0.00936 0.00183 0.01415
75 5PY 0.00126 0.00729 -0.00897 -0.00936 -0.01026
76 5PZ 0.00313 0.00474 0.00601 -0.01041 -0.00562
77 6PX -0.24823 0.34266 0.35973 -0.47545 0.16399
78 6PY 0.01958 -0.19783 -0.06006 0.35973 -0.17524
79 6PZ -0.12505 -0.21025 -0.19130 0.33135 -0.02351
80 7PX -3.92705 1.68274 2.27769 -4.42684 0.37957
81 7PY 0.64794 -0.97153 -1.79679 2.27769 -1.53282
82 7PZ -1.52966 -1.07875 -0.91285 1.58110 0.23057
83 8D 0 0.00362 0.00043 0.00643 -0.01113 0.00507
84 8D+1 -0.00606 0.01027 0.00912 -0.02180 0.00452
85 8D-1 0.00099 -0.00593 -0.01127 0.00912 -0.00242
86 8D+2 0.00109 -0.00361 -0.01107 0.01250 0.00202
87 8D-2 -0.00627 0.00626 0.01250 -0.02551 0.01523
88 9D 0 -0.31560 0.05083 0.04792 -0.08301 -0.00386
89 9D+1 0.12478 0.16501 0.14156 -0.17379 -0.19641
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91 9D+2 0.25850 -0.09865 -0.11529 0.08045 0.09800
92 9D-2 -0.12660 0.17087 0.08045 -0.20818 -0.00751
93 4 H 1S -0.03837 -0.01297 -0.00751 -0.01300 0.04759
94 2S 0.10934 -0.75969 -0.68596 -1.18812 -1.12095
95 3S -4.43788 -4.23899 -7.61883 -13.19619 -5.00228
96 4S 1.58361 -0.60935 -1.22712 -2.12544 -0.52521
97 5PX 0.00584 0.01263 0.00936 0.00183 -0.01415
98 5PY -0.00126 0.00729 -0.00897 0.00936 -0.01026
99 5PZ -0.00313 0.00474 0.00601 0.01041 -0.00562
100 6PX -0.24823 -0.34266 -0.35973 -0.47545 -0.16399
101 6PY -0.01958 -0.19783 -0.06006 -0.35973 -0.17524
102 6PZ 0.12505 -0.21025 -0.19130 -0.33135 -0.02351
103 7PX -3.92705 -1.68274 -2.27769 -4.42684 -0.37957
104 7PY -0.64794 -0.97153 -1.79679 -2.27769 -1.53282
105 7PZ 1.52966 -1.07875 -0.91285 -1.58110 0.23057
106 8D 0 -0.00362 0.00043 0.00643 0.01113 0.00507
107 8D+1 -0.00606 -0.01027 -0.00912 -0.02180 -0.00452
108 8D-1 -0.00099 -0.00593 -0.01127 -0.00912 -0.00242
109 8D+2 -0.00109 -0.00361 -0.01107 -0.01250 0.00202
110 8D-2 -0.00627 -0.00626 -0.01250 -0.02551 -0.01523
111 9D 0 0.31560 0.05083 0.04792 0.08301 -0.00386
112 9D+1 0.12478 -0.16501 -0.14156 -0.17379 0.19641
113 9D-1 0.09444 -0.09527 -0.01033 -0.14156 -0.06978
114 9D+2 -0.25850 -0.09865 -0.11529 -0.08045 0.09800
115 9D-2 -0.12660 -0.17087 -0.08045 -0.20818 0.00751
26 27 28 29 30
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.48645 0.56605 0.60014 0.60014 0.74929
1 1 N 1S 0.00000 -0.02593 0.00000 0.00000 -0.05514
2 2S 0.00000 -0.04720 0.00000 0.00000 0.07170
3 3S 0.00000 -0.09062 0.00000 0.00000 -0.08458
4 4S 0.00000 6.31089 0.00000 0.00000 6.38721
5 5S 0.00000 5.41806 0.00000 0.00000 1.13506
6 6PX 0.03788 0.00000 -0.02646 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.02646 0.00000
8 6PZ 0.00000 0.05150 0.00000 0.00000 0.14058
9 7PX -0.06471 0.00000 -0.05237 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.05237 0.00000
11 7PZ 0.00000 -0.13816 0.00000 0.00000 -0.07203
12 8PX -3.80771 0.00000 0.49119 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.49119 0.00000
14 8PZ 0.00000 0.04787 0.00000 0.00000 -5.08905
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24 11D+1 0.31433 0.00000 -0.19439 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.19439 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.30252 0.00000
27 11D-2 0.37887 0.00000 0.30252 0.00000 0.00000
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29 12D+1 2.03259 0.00000 -1.95947 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 2.10394 0.00000
32 12D-2 2.39734 0.00000 2.10394 0.00000 0.00000
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34 13F+1 0.00888 0.00000 -0.00471 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00028 0.00000
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39 13F-3 0.00000 -0.00586 0.00000 0.00000 -0.00614
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48 2S 0.00000 -1.71357 0.00000 0.04845 -2.93046
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50 4S 0.00000 -0.25319 0.00000 -0.33558 -0.07118
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53 5PZ 0.00000 0.01776 0.00000 -0.03098 -0.03152
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55 6PY 0.00000 0.35569 0.00000 0.08835 0.44977
56 6PZ 0.00000 -0.47388 0.00000 0.43722 0.00453
57 7PX -1.31368 0.00000 -2.13653 0.00000 0.00000
58 7PY 0.00000 -0.35071 0.00000 -1.04706 0.31007
59 7PZ 0.00000 -1.13045 0.00000 1.65475 0.77178
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63 8D+2 0.00000 0.01703 0.00000 0.00706 0.01015
64 8D-2 0.01082 0.00000 0.02849 0.00000 0.00000
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68 9D+2 0.00000 -0.15323 0.00000 0.04653 0.06449
69 9D-2 0.09367 0.00000 0.37661 0.00000 0.00000
70 3 H 1S -0.08243 0.02133 0.01548 -0.00894 -0.03759
71 2S 1.94155 -1.71357 0.04196 -0.02422 -2.93046
72 3S 8.66420 -2.82340 2.96437 -1.71148 -0.57678
73 4S 0.90968 -0.25319 -0.29062 0.16779 -0.07118
74 5PX -0.02660 0.01835 0.00000 0.02135 0.01305
75 5PY 0.01415 -0.01060 0.02135 0.02466 -0.00753
76 5PZ 0.00973 0.01776 -0.02683 0.01549 -0.03152
77 6PX -0.36460 0.30804 -0.05223 -0.24349 0.38951
78 6PY 0.16399 -0.17785 -0.24349 -0.33339 -0.22489
79 6PZ 0.04071 -0.47388 0.37864 -0.21861 0.00453
80 7PX -1.97110 -0.30373 -1.31943 -0.47175 0.26853
81 7PY 0.37957 0.17536 -0.47175 -1.86417 -0.15504
82 7PZ -0.39935 -1.13045 1.43305 -0.82737 0.77178
83 8D 0 -0.00879 -0.00019 0.00786 -0.00454 0.00184
84 8D+1 -0.00763 0.01983 -0.00869 0.00888 0.01479
85 8D-1 0.00452 -0.01145 0.00888 0.00156 -0.00854
86 8D+2 0.01523 -0.00851 0.00928 0.02313 -0.00507
87 8D-2 -0.01556 0.01475 0.01242 0.00928 0.00879
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31 32 33 34 35
(E)--V (E)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 0.78361 0.78361 0.81086 0.87783 0.90391
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36 37 38 39 40
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.91552 0.91552 0.97447 0.97447 1.03438
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41 42 43 44 45
(E)--V (E)--V (A2)--V (E)--V (E)--V
Eigenvalues -- 1.03674 1.03674 1.08158 1.10253 1.10253
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115 9D-2 -0.69618 -0.72811 -0.02836 -0.67309 -0.31807
46 47 48 49 50
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 1.14312 1.14312 1.18550 1.22011 1.22011
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57 7PX -1.35950 0.00000 0.00000 -1.33471 0.00000
58 7PY 0.00000 -2.76633 -0.50746 0.00000 -1.61462
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63 8D+2 0.00000 -0.01479 0.03084 0.00000 -0.06479
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69 9D-2 0.60093 0.00000 0.00000 1.37394 0.00000
70 3 H 1S 0.04047 -0.02337 -0.02770 0.05209 -0.03007
71 2S 2.38660 -1.37790 -3.26140 2.05850 -1.18848
72 3S 7.86728 -4.54218 -1.01640 5.13247 -2.96323
73 4S 0.24597 -0.14201 -0.02535 0.08432 -0.04868
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75 5PY 0.01538 -0.01205 -0.00739 0.00250 -0.01891
76 5PZ 0.00838 -0.00484 -0.02484 0.00562 -0.00325
77 6PX -0.74235 0.25193 0.70854 -0.63735 0.21546
78 6PY 0.25193 -0.45145 -0.40907 0.21546 -0.38856
79 6PZ 0.38909 -0.22464 -0.45679 0.65627 -0.37890
80 7PX -2.41462 0.60918 -0.43948 -1.54465 0.12120
81 7PY 0.60918 -1.71120 0.25373 0.12120 -1.40469
82 7PZ 0.27781 -0.16039 -0.25759 0.32714 -0.18887
83 8D 0 -0.04026 0.02324 0.02439 0.01873 -0.01081
84 8D+1 -0.05756 0.01457 0.02431 -0.02476 0.01031
85 8D-1 0.01457 -0.04073 -0.01404 0.01031 -0.01285
86 8D+2 0.00973 0.00207 -0.01542 0.03153 -0.01018
87 8D-2 -0.00917 0.00973 0.02671 -0.04659 0.03153
88 9D 0 0.44328 -0.25593 -1.01373 -0.22639 0.13070
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91 9D+2 0.54092 0.28862 0.23249 0.14440 1.29057
92 9D-2 -0.33598 0.54092 -0.40269 1.12383 0.14440
93 4 H 1S -0.04047 -0.02337 -0.02770 -0.05209 -0.03007
94 2S -2.38660 -1.37790 -3.26140 -2.05850 -1.18848
95 3S -7.86728 -4.54218 -1.01640 -5.13247 -2.96323
96 4S -0.24597 -0.14201 -0.02535 -0.08432 -0.04868
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98 5PY -0.01538 -0.01205 -0.00739 -0.00250 -0.01891
99 5PZ -0.00838 -0.00484 -0.02484 -0.00562 -0.00325
100 6PX -0.74235 -0.25193 -0.70854 -0.63735 -0.21546
101 6PY -0.25193 -0.45145 -0.40907 -0.21546 -0.38856
102 6PZ -0.38909 -0.22464 -0.45679 -0.65627 -0.37890
103 7PX -2.41462 -0.60918 0.43948 -1.54465 -0.12120
104 7PY -0.60918 -1.71120 0.25373 -0.12120 -1.40469
105 7PZ -0.27781 -0.16039 -0.25759 -0.32714 -0.18887
106 8D 0 0.04026 0.02324 0.02439 -0.01873 -0.01081
107 8D+1 -0.05756 -0.01457 -0.02431 -0.02476 -0.01031
108 8D-1 -0.01457 -0.04073 -0.01404 -0.01031 -0.01285
109 8D+2 -0.00973 0.00207 -0.01542 -0.03153 -0.01018
110 8D-2 -0.00917 -0.00973 -0.02671 -0.04659 -0.03153
111 9D 0 -0.44328 -0.25593 -1.01373 0.22639 0.13070
112 9D+1 0.86312 0.27524 -0.28452 -0.48169 -0.16105
113 9D-1 0.27524 0.54530 -0.16427 -0.16105 -0.29573
114 9D+2 -0.54092 0.28862 0.23249 -0.14440 1.29057
115 9D-2 -0.33598 -0.54092 0.40269 1.12383 -0.14440
51 52 53 54 55
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.32730 1.35520 1.35520 1.61620 1.76034
1 1 N 1S 0.01709 0.00000 0.00000 0.00153 0.00000
2 2S -0.39667 0.00000 0.00000 -0.23661 0.00000
3 3S -0.32974 0.00000 0.00000 -0.30299 0.00000
4 4S 15.85764 0.00000 0.00000 13.28258 0.00000
5 5S 5.39944 0.00000 0.00000 4.12595 0.00000
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7 6PY 0.00000 0.03919 0.00000 0.00000 0.12487
8 6PZ -0.02879 0.00000 0.00000 -0.09376 0.00000
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10 7PY 0.00000 0.09544 0.00000 0.00000 0.71712
11 7PZ -1.00461 0.00000 0.00000 -1.25276 0.00000
12 8PX 0.00000 0.00000 2.26105 0.00000 0.00000
13 8PY 0.00000 2.26105 0.00000 0.00000 6.64031
14 8PZ -0.38738 0.00000 0.00000 -5.99318 0.00000
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17 9PZ 0.17911 0.00000 0.00000 -0.96226 0.00000
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35 13F-1 0.00000 -0.00211 0.00000 0.00000 -0.02485
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49 3S -3.90756 0.10317 0.00000 -2.94062 -3.55694
50 4S -0.23513 -0.23441 0.00000 -0.16329 -0.87993
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52 5PY 0.05566 -0.02389 0.00000 0.02560 0.01598
53 5PZ 0.01836 -0.03873 0.00000 -0.05291 0.06044
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55 6PY 1.04900 0.66203 0.00000 1.83101 -0.17068
56 6PZ -1.55121 1.15674 0.00000 0.24736 -1.26245
57 7PX 0.00000 0.00000 -1.25071 0.00000 0.00000
58 7PY 0.24267 0.02172 0.00000 0.48543 -0.04314
59 7PZ -1.13691 1.11756 0.00000 0.52513 -1.33273
60 8D 0 0.00284 0.03265 0.00000 0.05979 0.02451
61 8D+1 0.00000 0.00000 0.02436 0.00000 0.00000
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63 8D+2 0.06659 0.02570 0.00000 0.11460 0.00527
64 8D-2 0.00000 0.00000 0.07718 0.00000 0.00000
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66 9D+1 0.00000 0.00000 -0.51266 0.00000 0.00000
67 9D-1 0.10988 -0.45111 0.00000 -0.47491 0.89119
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69 9D-2 0.00000 0.00000 -0.03673 0.00000 0.00000
70 3 H 1S -0.01815 0.00317 -0.00550 -0.00157 0.01021
71 2S -4.03653 0.36725 -0.63609 -3.92403 1.26153
72 3S -3.90756 -0.05158 0.08934 -2.94062 1.77847
73 4S -0.23513 0.11721 -0.20301 -0.16329 0.43996
74 5PX 0.04820 0.03684 -0.00263 0.02217 0.01712
75 5PY -0.02783 0.03991 0.03684 -0.01280 0.04564
76 5PZ 0.01836 0.01936 -0.03354 -0.05291 -0.03022
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82 7PZ -1.13691 -0.55878 0.96784 0.52513 0.66637
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87 8D-2 0.05767 0.02229 0.03857 0.09925 -0.00859
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96 4S -0.23513 0.11721 0.20301 -0.16329 0.43996
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100 6PX -0.90846 0.92856 0.12592 -1.58570 0.41768
101 6PY -0.52450 -0.94628 0.92856 -0.91550 -0.89413
102 6PZ -1.55121 -0.57837 -1.00177 0.24736 0.63123
103 7PX -0.21016 0.55098 -0.29639 -0.42039 0.45518
104 7PY -0.12134 -0.93260 0.55098 -0.24271 -0.83154
105 7PZ -1.13691 -0.55878 -0.96784 0.52513 0.66637
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107 8D+1 -0.08682 -0.01996 -0.01020 -0.07886 -0.00714
108 8D-1 -0.05013 0.01284 -0.01996 -0.04553 -0.00231
109 8D+2 -0.03330 0.06431 -0.02229 -0.05730 -0.00960
110 8D-2 -0.05767 -0.02229 0.03857 -0.09925 0.00859
111 9D 0 -0.14177 -0.19440 -0.33671 -0.12911 0.45842
112 9D+1 -0.09516 0.02665 -0.46650 0.41129 0.42099
113 9D-1 -0.05494 -0.49727 0.02665 0.23746 0.16202
114 9D+2 0.16636 -0.11188 -0.13016 0.11014 0.73837
115 9D-2 0.28815 -0.13016 -0.26218 0.19076 -0.46036
56 57 58 59 60
(E)--V (A2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.76034 1.76745 1.86132 1.86132 1.86358
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03121
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02592
3 3S 0.00000 0.00000 0.00000 0.00000 -0.21613
4 4S 0.00000 0.00000 0.00000 0.00000 18.89281
5 5S 0.00000 0.00000 0.00000 0.00000 4.53843
6 6PX 0.12487 0.00000 0.00000 0.06728 0.00000
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73 4S -0.76204 0.00000 0.12642 -0.21897 -0.20938
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80 7PX -0.30594 -0.81271 -0.10430 -0.66387 0.63661
81 7PY -0.45518 -1.40765 -0.78430 -0.10430 -0.36754
82 7PZ -1.15418 0.00000 0.28739 -0.49778 0.43223
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87 8D-2 0.00032 -0.00996 0.01266 0.05267 0.01341
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92 9D-2 0.20679 0.73728 0.44475 -0.38465 0.18773
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94 2S 2.18503 0.00000 0.34315 0.59435 -6.33467
95 3S 3.08040 0.00000 0.41363 0.71642 -3.30441
96 4S 0.76204 0.00000 0.12642 0.21897 -0.20938
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98 5PY -0.01712 -0.05448 0.02031 -0.01280 0.00590
99 5PZ -0.05234 0.00000 -0.01440 -0.02495 -0.04659
100 6PX -0.41183 -0.85710 0.49663 -0.71911 -1.71663
101 6PY 0.41768 1.48455 -1.29257 0.49663 -0.99109
102 6PZ 1.09332 0.00000 0.47108 0.81593 0.12157
103 7PX -0.30594 -0.81271 0.10430 -0.66387 -0.63661
104 7PY 0.45518 1.40765 -0.78430 0.10430 -0.36754
105 7PZ 1.15418 0.00000 0.28739 0.49778 0.43223
106 8D 0 -0.02123 0.00000 -0.01303 -0.02257 0.00175
107 8D+1 -0.01055 -0.00852 0.02945 0.03168 -0.02721
108 8D-1 -0.00714 0.01476 -0.00232 0.02945 -0.01571
109 8D+2 0.00859 0.01725 0.06728 -0.01266 -0.00774
110 8D-2 0.00032 -0.00996 -0.01266 0.05267 -0.01341
111 9D 0 0.79401 0.00000 0.31570 0.54681 0.10438
112 9D+1 0.64814 -0.00901 -0.11076 0.26293 0.34387
113 9D-1 0.42099 0.01561 0.39083 -0.11076 0.19853
114 9D+2 -0.46036 -1.27701 0.12890 -0.44475 -0.10839
115 9D-2 0.20679 0.73728 -0.44475 -0.38465 -0.18773
61 62 63 64 65
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 1.99908 2.03579 2.03579 2.04726 2.04726
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3 3S -0.03302 0.00000 0.00000 0.00000 0.00000
4 4S 4.29114 0.00000 0.00000 0.00000 0.00000
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8 6PZ -0.07364 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 -2.02851 0.00000 0.92556 0.00000
11 7PZ -0.36859 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 3.58238 0.00000 9.53531
13 8PY 0.00000 3.58238 0.00000 9.53531 0.00000
14 8PZ -1.35307 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 -0.49593 0.00000 -0.30173
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 -0.06615 0.00000 -1.85819 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.89950 0.00000 0.00000 0.00000 0.00000
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48 2S -1.32793 -1.64264 0.00000 -4.44064 0.00000
49 3S -1.00025 2.79224 0.00000 -9.26315 0.00000
50 4S -0.06866 0.11078 0.00000 -0.72178 0.00000
51 5PX 0.00000 0.00000 0.00892 0.00000 0.04356
52 5PY -0.00352 0.13217 0.00000 0.02073 0.00000
53 5PZ -0.00487 -0.04855 0.00000 0.00457 0.00000
54 6PX 0.00000 0.00000 0.06739 0.00000 -1.45043
55 6PY 0.45500 -2.72162 0.00000 0.32627 0.00000
56 6PZ 0.07280 0.92994 0.00000 -2.00498 0.00000
57 7PX 0.00000 0.00000 -0.27812 0.00000 -0.17169
58 7PY 0.07188 -2.27866 0.00000 2.28684 0.00000
59 7PZ -0.14089 0.57568 0.00000 -1.22939 0.00000
60 8D 0 0.02635 -0.01796 0.00000 -0.01410 0.00000
61 8D+1 0.00000 0.00000 0.00395 0.00000 -0.01602
62 8D-1 -0.00293 -0.05443 0.00000 0.08527 0.00000
63 8D+2 0.00645 -0.05860 0.00000 0.02183 0.00000
64 8D-2 0.00000 0.00000 -0.05491 0.00000 -0.00507
65 9D 0 0.51188 -0.63442 0.00000 -0.02980 0.00000
66 9D+1 0.00000 0.00000 0.19535 0.00000 -0.69797
67 9D-1 0.23681 -0.86724 0.00000 0.08948 0.00000
68 9D+2 -0.34204 -1.23854 0.00000 -0.47452 0.00000
69 9D-2 0.00000 0.00000 0.06532 0.00000 0.38624
70 3 H 1S -0.00315 -0.09516 0.16482 -0.00685 0.01186
71 2S -1.32793 0.82132 -1.42256 2.22032 -3.84571
72 3S -1.00025 -1.39612 2.41815 4.63157 -8.02212
73 4S -0.06866 -0.05539 0.09593 0.36089 -0.62508
74 5PX -0.00305 -0.05337 0.10136 0.00989 0.02644
75 5PY 0.00176 0.03974 -0.05337 0.03786 0.00989
76 5PZ -0.00487 0.02427 -0.04204 -0.00228 0.00395
77 6PX 0.39404 1.20768 -2.02437 -0.76934 -0.11790
78 6PY -0.22750 -0.62986 1.20768 -1.00625 -0.76934
79 6PZ 0.07280 -0.46497 0.80535 1.00249 -1.73637
80 7PX 0.06225 0.86626 -1.77853 -1.06458 1.67221
81 7PY -0.03594 -0.77826 0.86626 0.44294 -1.06458
82 7PZ -0.14089 -0.28784 0.49855 0.61469 -1.06468
83 8D 0 0.02635 0.00898 -0.01555 0.00705 -0.01221
84 8D+1 -0.00254 0.02528 -0.03984 -0.04386 0.05995
85 8D-1 0.00147 -0.01065 0.02528 0.00930 -0.04386
86 8D+2 -0.00323 -0.05583 0.00160 0.00165 -0.01165
87 8D-2 0.00559 0.00160 -0.05768 -0.01165 0.01511
88 9D 0 0.51188 0.31721 -0.54942 0.01490 -0.02581
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90 9D-1 -0.11840 -0.07030 0.46011 -0.50111 -0.34098
91 9D+2 0.17102 -0.26065 0.56459 0.17105 0.37272
92 9D-2 -0.29621 0.56459 -0.91258 0.37272 -0.25933
93 4 H 1S -0.00315 -0.09516 -0.16482 -0.00685 -0.01186
94 2S -1.32793 0.82132 1.42256 2.22032 3.84571
95 3S -1.00025 -1.39612 -2.41815 4.63157 8.02212
96 4S -0.06866 -0.05539 -0.09593 0.36089 0.62508
97 5PX 0.00305 0.05337 0.10136 -0.00989 0.02644
98 5PY 0.00176 0.03974 0.05337 0.03786 -0.00989
99 5PZ -0.00487 0.02427 0.04204 -0.00228 -0.00395
100 6PX -0.39404 -1.20768 -2.02437 0.76934 -0.11790
101 6PY -0.22750 -0.62986 -1.20768 -1.00625 0.76934
102 6PZ 0.07280 -0.46497 -0.80535 1.00249 1.73637
103 7PX -0.06225 -0.86626 -1.77853 1.06458 1.67221
104 7PY -0.03594 -0.77826 -0.86626 0.44294 1.06458
105 7PZ -0.14089 -0.28784 -0.49855 0.61469 1.06468
106 8D 0 0.02635 0.00898 0.01555 0.00705 0.01221
107 8D+1 0.00254 -0.02528 -0.03984 0.04386 0.05995
108 8D-1 0.00147 -0.01065 -0.02528 0.00930 0.04386
109 8D+2 -0.00323 -0.05583 -0.00160 0.00165 0.01165
110 8D-2 -0.00559 -0.00160 -0.05768 0.01165 0.01511
111 9D 0 0.51188 0.31721 0.54942 0.01490 0.02581
112 9D+1 -0.20508 -0.46011 -0.60159 0.34098 -0.10738
113 9D-1 -0.11840 -0.07030 -0.46011 -0.50111 0.34098
114 9D+2 0.17102 -0.26065 -0.56459 0.17105 -0.37272
115 9D-2 0.29621 -0.56459 -0.91258 -0.37272 -0.25933
66 67 68 69 70
(A1)--V (A2)--V (E)--V (E)--V (E)--V
Eigenvalues -- 2.28750 2.32771 2.37292 2.37292 2.43757
1 1 N 1S 0.04084 0.00000 0.00000 0.00000 0.00000
2 2S -1.07076 0.00000 0.00000 0.00000 0.00000
3 3S -0.91877 0.00000 0.00000 0.00000 0.00000
4 4S 13.91280 0.00000 0.00000 0.00000 0.00000
5 5S 0.49326 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.11560 0.00000 -0.01963
7 6PY 0.00000 0.00000 0.00000 -0.11560 0.00000
8 6PZ 0.08214 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -2.87036 0.00000 -0.43200
10 7PY 0.00000 0.00000 0.00000 -2.87036 0.00000
11 7PZ -0.58194 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -6.47832 0.00000 1.02968
13 8PY 0.00000 0.00000 0.00000 -6.47832 0.00000
14 8PZ -2.76745 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.72197 0.00000 0.30558
16 9PY 0.00000 0.00000 0.00000 -0.72197 0.00000
17 9PZ 0.20763 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 2.44840 0.00000
26 11D+2 0.00000 0.00000 0.00000 3.04370 0.00000
27 11D-2 0.00000 0.00000 3.04370 0.00000 2.07594
28 12D 0 -1.23027 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 1.67945 0.00000 -1.56206
30 12D-1 0.00000 0.00000 0.00000 1.67945 0.00000
31 12D+2 0.00000 0.00000 0.00000 2.11691 0.00000
32 12D-2 0.00000 0.00000 2.11691 0.00000 0.94697
33 13F 0 0.14227 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.04299 0.00000 -0.00703
35 13F-1 0.00000 0.00000 0.00000 0.04299 0.00000
36 13F+2 0.00000 0.00000 0.00000 -0.13143 0.00000
37 13F-2 0.00000 0.00000 -0.13143 0.00000 -0.04550
38 13F+3 0.00000 -0.11220 0.00000 0.00000 0.00000
39 13F-3 -0.18881 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.58515 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 -0.81401 0.00000 1.27145
42 14F-1 0.00000 0.00000 0.00000 -0.81401 0.00000
43 14F+2 0.00000 0.00000 0.00000 -1.18895 0.00000
44 14F-2 0.00000 0.00000 -1.18895 0.00000 0.04785
45 14F+3 0.00000 3.45933 0.00000 0.00000 0.00000
46 14F-3 -1.30835 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.35402 0.00000 0.00000 -0.19464 0.00000
48 2S -6.68505 0.00000 0.00000 10.42894 0.00000
49 3S -0.44792 0.00000 0.00000 10.07513 0.00000
50 4S 0.02027 0.00000 0.00000 0.68617 0.00000
51 5PX 0.00000 -0.01310 0.01787 0.00000 0.06836
52 5PY 0.19845 0.00000 0.00000 -0.13992 0.00000
53 5PZ -0.06232 0.00000 0.00000 0.07693 0.00000
54 6PX 0.00000 2.95110 -1.49521 0.00000 -1.71244
55 6PY 0.52964 0.00000 0.00000 -4.68436 0.00000
56 6PZ -1.06017 0.00000 0.00000 0.29563 0.00000
57 7PX 0.00000 0.64337 -1.03060 0.00000 -0.82746
58 7PY -0.47669 0.00000 0.00000 -3.03643 0.00000
59 7PZ -0.16036 0.00000 0.00000 0.29778 0.00000
60 8D 0 0.01090 0.00000 0.00000 -0.08536 0.00000
61 8D+1 0.00000 0.05652 -0.03983 0.00000 -0.03954
62 8D-1 0.15449 0.00000 0.00000 -0.12656 0.00000
63 8D+2 0.12328 0.00000 0.00000 -0.20329 0.00000
64 8D-2 0.00000 -0.06584 0.05702 0.00000 0.06461
65 9D 0 -0.58055 0.00000 0.00000 -0.62708 0.00000
66 9D+1 0.00000 0.93323 -0.51214 0.00000 -0.10352
67 9D-1 -0.17749 0.00000 0.00000 0.11397 0.00000
68 9D+2 -0.73819 0.00000 0.00000 -0.83459 0.00000
69 9D-2 0.00000 -0.70296 0.74961 0.00000 0.82541
70 3 H 1S 0.35402 0.00000 -0.16856 0.09732 -0.05213
71 2S -6.68505 0.00000 9.03173 -5.21447 0.56264
72 3S -0.44792 0.00000 8.72532 -5.03757 0.52116
73 4S 0.02027 0.00000 0.59424 -0.34309 -0.05592
74 5PX 0.17186 0.00655 -0.10047 0.06833 -0.01905
75 5PY -0.09923 0.01134 0.06833 -0.02158 0.05047
76 5PZ -0.06232 0.00000 0.06662 -0.03846 -0.03472
77 6PX 0.45868 -1.47555 -3.88707 1.38094 -0.19589
78 6PY -0.26482 -2.55573 1.38094 -2.29250 -0.87558
79 6PZ -1.06017 0.00000 0.25602 -0.14781 2.28968
80 7PX -0.41283 -0.32169 -2.53497 0.86855 -0.28404
81 7PY 0.23835 -0.55718 0.86855 -1.53206 -0.31374
82 7PZ -0.16036 0.00000 0.25789 -0.14889 0.88548
83 8D 0 0.01090 0.00000 -0.07392 0.04268 0.02981
84 8D+1 0.13379 -0.02826 -0.10488 0.03755 -0.06892
85 8D-1 -0.07725 -0.04894 0.03755 -0.06151 0.01696
86 8D+2 -0.06164 0.05702 0.11272 -0.00806 0.01953
87 8D-2 0.10677 0.03292 -0.13821 0.11272 0.03078
88 9D 0 -0.58055 0.00000 -0.54307 0.31354 0.49462
89 9D+1 -0.15371 -0.46661 -0.04256 -0.27111 -0.67551
90 9D-1 0.08875 -0.80820 -0.27111 -0.35561 0.33024
91 9D+2 0.36910 0.60878 0.68598 0.35356 0.26087
92 9D-2 -0.63930 0.35148 -0.43854 0.68598 0.37357
93 4 H 1S 0.35402 0.00000 0.16856 0.09732 0.05213
94 2S -6.68505 0.00000 -9.03173 -5.21447 -0.56264
95 3S -0.44792 0.00000 -8.72532 -5.03757 -0.52116
96 4S 0.02027 0.00000 -0.59424 -0.34309 0.05592
97 5PX -0.17186 0.00655 -0.10047 -0.06833 -0.01905
98 5PY -0.09923 -0.01134 -0.06833 -0.02158 -0.05047
99 5PZ -0.06232 0.00000 -0.06662 -0.03846 0.03472
100 6PX -0.45868 -1.47555 -3.88707 -1.38094 -0.19589
101 6PY -0.26482 2.55573 -1.38094 -2.29250 0.87558
102 6PZ -1.06017 0.00000 -0.25602 -0.14781 -2.28968
103 7PX 0.41283 -0.32169 -2.53497 -0.86855 -0.28404
104 7PY 0.23835 0.55718 -0.86855 -1.53206 0.31374
105 7PZ -0.16036 0.00000 -0.25789 -0.14889 -0.88548
106 8D 0 0.01090 0.00000 0.07392 0.04268 -0.02981
107 8D+1 -0.13379 -0.02826 -0.10488 -0.03755 -0.06892
108 8D-1 -0.07725 0.04894 -0.03755 -0.06151 -0.01696
109 8D+2 -0.06164 -0.05702 -0.11272 -0.00806 -0.01953
110 8D-2 -0.10677 0.03292 -0.13821 -0.11272 0.03078
111 9D 0 -0.58055 0.00000 0.54307 0.31354 -0.49462
112 9D+1 0.15371 -0.46661 -0.04256 0.27111 -0.67551
113 9D-1 0.08875 0.80820 0.27111 -0.35561 -0.33024
114 9D+2 0.36910 -0.60878 -0.68598 0.35356 -0.26087
115 9D-2 0.63930 0.35148 -0.43854 -0.68598 0.37357
71 72 73 74 75
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 2.43757 2.46248 3.36249 3.54719 3.54719
1 1 N 1S 0.00000 -0.07049 -0.00799 0.00000 0.00000
2 2S 0.00000 1.07450 1.04185 0.00000 0.00000
3 3S 0.00000 0.53778 0.59522 0.00000 0.00000
4 4S 0.00000 13.90245 0.98934 0.00000 0.00000
5 5S 0.00000 2.71564 -1.02631 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.24528
7 6PY -0.01963 0.00000 0.00000 0.24528 0.00000
8 6PZ 0.00000 -0.09514 0.13682 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 1.42912
10 7PY -0.43200 0.00000 0.00000 -1.42912 0.00000
11 7PZ 0.00000 -0.33736 -0.56614 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 3.99205
13 8PY 1.02968 0.00000 0.00000 -3.99205 0.00000
14 8PZ 0.00000 1.55600 -0.43449 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.73885
16 9PY 0.30558 0.00000 0.00000 -0.73885 0.00000
17 9PZ 0.00000 0.33392 0.18701 0.00000 0.00000
18 10D 0 0.00000 0.03080 0.08021 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02203
20 10D-1 0.00714 0.00000 0.00000 -0.02203 0.00000
21 10D+2 -0.01078 0.00000 0.00000 -0.14562 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.14562
23 11D 0 0.00000 -2.16346 0.51846 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.16814
25 11D-1 -1.81534 0.00000 0.00000 0.16814 0.00000
26 11D+2 2.07594 0.00000 0.00000 0.23742 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.23742
28 12D 0 0.00000 -1.14333 0.71150 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.05528
30 12D-1 -1.56206 0.00000 0.00000 1.05528 0.00000
31 12D+2 0.94697 0.00000 0.00000 -0.06702 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.06702
33 13F 0 0.00000 -0.02336 0.15823 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.03150
35 13F-1 -0.00703 0.00000 0.00000 0.03150 0.00000
36 13F+2 -0.04550 0.00000 0.00000 -0.30941 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.30941
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.07870 -0.23203 0.00000 0.00000
40 14F 0 0.00000 0.04315 -0.52868 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00397
42 14F-1 1.27145 0.00000 0.00000 0.00397 0.00000
43 14F+2 0.04785 0.00000 0.00000 0.90279 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.90279
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 -1.02050 1.11155 0.00000 0.00000
47 2 H 1S -0.06020 -0.10072 0.85600 -1.17411 0.00000
48 2S 0.64968 -3.35729 -0.42670 4.06921 0.00000
49 3S 0.60178 -2.78216 0.19009 0.88558 0.00000
50 4S -0.06457 -0.15292 0.01033 0.42140 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.02670
52 5PY -0.04819 -0.05785 0.11369 -0.36540 0.00000
53 5PZ -0.04010 0.06263 -0.11763 0.25235 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.91713
55 6PY 0.30963 1.02313 0.65122 -0.85186 0.00000
56 6PZ 2.64390 -2.05869 0.30867 0.77490 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.73784
58 7PY -0.10291 0.76346 0.55647 0.12187 0.00000
59 7PZ 1.02246 -1.18115 -0.03994 0.30286 0.00000
60 8D 0 0.03442 -0.05538 -0.04790 0.05850 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.24693
62 8D-1 -0.07872 -0.03015 -0.02832 0.01356 0.00000
63 8D+2 0.01951 -0.05803 -0.10294 0.00678 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.12996
65 9D 0 0.57114 -0.33660 0.18251 0.13609 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.11945
67 9D-1 -0.86617 0.78661 0.12156 -0.28725 0.00000
68 9D+2 0.22295 0.12132 0.29243 0.07340 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.27835
70 3 H 1S 0.03010 -0.10072 0.85600 0.58705 1.01681
71 2S -0.32484 -3.35729 -0.42670 -2.03461 -3.52404
72 3S -0.30089 -2.78216 0.19009 -0.44279 -0.76693
73 4S 0.03229 -0.15292 0.01033 -0.21070 -0.36494
74 5PX 0.05047 -0.05010 0.09846 0.14666 0.28073
75 5PY 0.03923 0.02892 -0.05684 -0.11138 -0.14666
76 5PZ 0.02005 0.06263 -0.11763 -0.12617 -0.21854
77 6PX -0.87558 0.88606 0.56397 0.76600 0.40961
78 6PY -1.20692 -0.51157 -0.32561 0.47488 -0.76600
79 6PZ -1.32195 -2.05869 0.30867 -0.38745 -0.67108
80 7PX -0.31374 0.66117 0.48192 0.26672 -0.27587
81 7PY -0.64632 -0.38173 -0.27824 0.58385 -0.26672
82 7PZ -0.51123 -1.18115 -0.03994 -0.15143 -0.26228
83 8D 0 -0.01721 -0.05538 -0.04790 -0.02925 -0.05066
84 8D+1 0.01696 -0.02611 -0.02453 -0.11280 0.05156
85 8D-1 -0.04933 0.01508 0.01416 -0.18181 0.11280
86 8D+2 0.05333 0.02901 0.05147 0.09916 -0.05334
87 8D-2 0.01953 -0.05025 -0.08915 0.05334 -0.03758
88 9D 0 -0.28557 -0.33660 0.18251 -0.06805 -0.11786
89 9D+1 0.33024 0.68123 0.10528 0.07266 0.24530
90 9D-1 -0.29418 -0.39331 -0.06078 -0.16140 -0.07266
91 9D+2 0.67480 -0.06066 -0.14622 -0.19042 0.15231
92 9D-2 0.26087 0.10507 0.25326 -0.15231 0.01454
93 4 H 1S 0.03010 -0.10072 0.85600 0.58705 -1.01681
94 2S -0.32484 -3.35729 -0.42670 -2.03461 3.52404
95 3S -0.30089 -2.78216 0.19009 -0.44279 0.76693
96 4S 0.03229 -0.15292 0.01033 -0.21070 0.36494
97 5PX -0.05047 0.05010 -0.09846 -0.14666 0.28073
98 5PY 0.03923 0.02892 -0.05684 -0.11138 0.14666
99 5PZ 0.02005 0.06263 -0.11763 -0.12617 0.21854
100 6PX 0.87558 -0.88606 -0.56397 -0.76600 0.40961
101 6PY -1.20692 -0.51157 -0.32561 0.47488 0.76600
102 6PZ -1.32195 -2.05869 0.30867 -0.38745 0.67108
103 7PX 0.31374 -0.66117 -0.48192 -0.26672 -0.27587
104 7PY -0.64632 -0.38173 -0.27824 0.58385 0.26672
105 7PZ -0.51123 -1.18115 -0.03994 -0.15143 0.26228
106 8D 0 -0.01721 -0.05538 -0.04790 -0.02925 0.05066
107 8D+1 -0.01696 0.02611 0.02453 0.11280 0.05156
108 8D-1 -0.04933 0.01508 0.01416 -0.18181 -0.11280
109 8D+2 0.05333 0.02901 0.05147 0.09916 0.05334
110 8D-2 -0.01953 0.05025 0.08915 -0.05334 -0.03758
111 9D 0 -0.28557 -0.33660 0.18251 -0.06805 0.11786
112 9D+1 -0.33024 -0.68123 -0.10528 -0.07266 0.24530
113 9D-1 -0.29418 -0.39331 -0.06078 -0.16140 0.07266
114 9D+2 0.67480 -0.06066 -0.14622 -0.19042 -0.15231
115 9D-2 -0.26087 -0.10507 -0.25326 0.15231 0.01454
76 77 78 79 80
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 3.97204 3.97204 4.04863 4.12681 4.12681
1 1 N 1S 0.00000 0.00000 -0.07122 0.00000 0.00000
2 2S 0.00000 0.00000 0.49788 0.00000 0.00000
3 3S 0.00000 0.00000 0.32918 0.00000 0.00000
4 4S 0.00000 0.00000 16.20741 0.00000 0.00000
5 5S 0.00000 0.00000 3.84481 0.00000 0.00000
6 6PX 0.02422 0.00000 0.00000 0.00000 0.13515
7 6PY 0.00000 0.02422 0.00000 -0.13515 0.00000
8 6PZ 0.00000 0.00000 1.10117 0.00000 0.00000
9 7PX 0.00663 0.00000 0.00000 0.00000 -1.24705
10 7PY 0.00000 0.00663 0.00000 1.24705 0.00000
11 7PZ 0.00000 0.00000 -2.65415 0.00000 0.00000
12 8PX -0.17209 0.00000 0.00000 0.00000 0.46689
13 8PY 0.00000 -0.17209 0.00000 -0.46689 0.00000
14 8PZ 0.00000 0.00000 -3.03539 0.00000 0.00000
15 9PX -0.03436 0.00000 0.00000 0.00000 0.11300
16 9PY 0.00000 -0.03436 0.00000 -0.11300 0.00000
17 9PZ 0.00000 0.00000 -0.24892 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.05197 0.00000 0.00000
19 10D+1 -0.07543 0.00000 0.00000 0.00000 0.15206
20 10D-1 0.00000 -0.07543 0.00000 -0.15206 0.00000
21 10D+2 0.00000 0.04423 0.00000 -0.08508 0.00000
22 10D-2 0.04423 0.00000 0.00000 0.00000 0.08508
23 11D 0 0.00000 0.00000 -0.86268 0.00000 0.00000
24 11D+1 -0.06390 0.00000 0.00000 0.00000 0.16252
25 11D-1 0.00000 -0.06390 0.00000 -0.16252 0.00000
26 11D+2 0.00000 0.12496 0.00000 -0.10178 0.00000
27 11D-2 0.12496 0.00000 0.00000 0.00000 0.10178
28 12D 0 0.00000 0.00000 -0.75329 0.00000 0.00000
29 12D+1 0.35509 0.00000 0.00000 0.00000 -0.11258
30 12D-1 0.00000 0.35509 0.00000 0.11258 0.00000
31 12D+2 0.00000 0.38792 0.00000 1.04343 0.00000
32 12D-2 0.38792 0.00000 0.00000 0.00000 -1.04343
33 13F 0 0.00000 0.00000 0.12955 0.00000 0.00000
34 13F+1 0.08531 0.00000 0.00000 0.00000 0.19848
35 13F-1 0.00000 0.08531 0.00000 -0.19848 0.00000
36 13F+2 0.00000 0.02674 0.00000 0.13577 0.00000
37 13F-2 0.02674 0.00000 0.00000 0.00000 -0.13577
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 -0.17807 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.42312 0.00000 0.00000
41 14F+1 -0.16197 0.00000 0.00000 0.00000 -0.46836
42 14F-1 0.00000 -0.16197 0.00000 0.46836 0.00000
43 14F+2 0.00000 -0.10960 0.00000 -0.53915 0.00000
44 14F-2 -0.10960 0.00000 0.00000 0.00000 0.53915
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.63454 0.00000 0.00000
47 2 H 1S 0.00000 -0.09660 -0.08886 0.03784 0.00000
48 2S 0.00000 0.48059 -4.75986 -0.42901 0.00000
49 3S 0.00000 0.03259 -3.14256 -1.44292 0.00000
50 4S 0.00000 0.01130 -0.18239 -0.03255 0.00000
51 5PX 0.17135 0.00000 0.00000 0.00000 -0.04167
52 5PY 0.00000 -0.16143 -0.05775 -0.31958 0.00000
53 5PZ 0.00000 -0.22424 0.15602 0.16794 0.00000
54 6PX -0.30767 0.00000 0.00000 0.00000 0.27652
55 6PY 0.00000 0.13623 1.71788 1.54668 0.00000
56 6PZ 0.00000 0.21291 -0.88959 -0.39404 0.00000
57 7PX -0.12218 0.00000 0.00000 0.00000 -0.03749
58 7PY 0.00000 0.12801 0.65912 0.90783 0.00000
59 7PZ 0.00000 0.07752 -0.35083 0.05253 0.00000
60 8D 0 0.00000 0.50806 -0.11676 -0.29911 0.00000
61 8D+1 0.35405 0.00000 0.00000 0.00000 -0.64980
62 8D-1 0.00000 0.38697 0.32790 0.16380 0.00000
63 8D+2 0.00000 -0.44245 0.15306 0.43416 0.00000
64 8D-2 0.17203 0.00000 0.00000 0.00000 -0.33095
65 9D 0 0.00000 -0.19240 0.12618 0.29314 0.00000
66 9D+1 -0.34267 0.00000 0.00000 0.00000 0.13481
67 9D-1 0.00000 -0.33740 -0.08299 0.26107 0.00000
68 9D+2 0.00000 0.27474 0.02108 0.13347 0.00000
69 9D-2 -0.07449 0.00000 0.00000 0.00000 0.23192
70 3 H 1S -0.08366 0.04830 -0.08886 -0.01892 -0.03277
71 2S 0.41620 -0.24029 -4.75986 0.21450 0.37153
72 3S 0.02822 -0.01629 -3.14256 0.72146 1.24961
73 4S 0.00979 -0.00565 -0.18239 0.01628 0.02819
74 5PX -0.07824 0.14410 -0.05001 0.15643 0.22927
75 5PY 0.14410 0.08815 0.02887 -0.04864 -0.15643
76 5PZ -0.19420 0.11212 0.15602 -0.08397 -0.14544
77 6PX 0.02526 -0.19222 1.48773 -0.78947 -1.09088
78 6PY -0.19222 -0.19670 -0.85894 0.17928 0.78947
79 6PZ 0.18439 -0.10646 -0.88959 0.19702 0.34125
80 7PX 0.06546 -0.10833 0.57081 -0.37687 -0.69025
81 7PY -0.10833 -0.05963 -0.32956 0.25508 0.37687
82 7PZ 0.06713 -0.03876 -0.35083 -0.02627 -0.04549
83 8D 0 0.43999 -0.25403 -0.11676 0.14955 0.25903
84 8D+1 0.37874 -0.01425 0.28397 0.21044 -0.28530
85 8D-1 -0.01425 0.36228 -0.16395 0.52830 -0.21044
86 8D+2 0.26607 0.01841 -0.07653 0.35675 0.04469
87 8D-2 -0.28883 0.26607 0.13256 -0.04469 -0.40836
88 9D 0 -0.16662 0.09620 0.12618 -0.14657 -0.25387
89 9D+1 -0.33872 -0.00228 -0.07187 -0.17142 -0.16210
90 9D-1 -0.00228 -0.34135 0.04150 -0.03584 0.17142
91 9D+2 -0.15122 0.01282 -0.01054 -0.14057 0.15822
92 9D-2 0.18743 -0.15122 0.01826 -0.15822 -0.04212
93 4 H 1S 0.08366 0.04830 -0.08886 -0.01892 0.03277
94 2S -0.41620 -0.24029 -4.75986 0.21450 -0.37153
95 3S -0.02822 -0.01629 -3.14256 0.72146 -1.24961
96 4S -0.00979 -0.00565 -0.18239 0.01628 -0.02819
97 5PX -0.07824 -0.14410 0.05001 -0.15643 0.22927
98 5PY -0.14410 0.08815 0.02887 -0.04864 0.15643
99 5PZ 0.19420 0.11212 0.15602 -0.08397 0.14544
100 6PX 0.02526 0.19222 -1.48773 0.78947 -1.09088
101 6PY 0.19222 -0.19670 -0.85894 0.17928 -0.78947
102 6PZ -0.18439 -0.10646 -0.88959 0.19702 -0.34125
103 7PX 0.06546 0.10833 -0.57081 0.37687 -0.69025
104 7PY 0.10833 -0.05963 -0.32956 0.25508 -0.37687
105 7PZ -0.06713 -0.03876 -0.35083 -0.02627 0.04549
106 8D 0 -0.43999 -0.25403 -0.11676 0.14955 -0.25903
107 8D+1 0.37874 0.01425 -0.28397 -0.21044 -0.28530
108 8D-1 0.01425 0.36228 -0.16395 0.52830 0.21044
109 8D+2 -0.26607 0.01841 -0.07653 0.35675 -0.04469
110 8D-2 -0.28883 -0.26607 -0.13256 0.04469 -0.40836
111 9D 0 0.16662 0.09620 0.12618 -0.14657 0.25387
112 9D+1 -0.33872 0.00228 0.07187 0.17142 -0.16210
113 9D-1 0.00228 -0.34135 0.04150 -0.03584 -0.17142
114 9D+2 0.15122 0.01282 -0.01054 -0.14057 -0.15822
115 9D-2 0.18743 0.15122 -0.01826 0.15822 -0.04212
81 82 83 84 85
(A2)--V (A2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 4.20170 4.23348 4.25968 4.25968 4.30010
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01061
2 2S 0.00000 0.00000 0.00000 0.00000 -0.60894
3 3S 0.00000 0.00000 0.00000 0.00000 -0.47457
4 4S 0.00000 0.00000 0.00000 0.00000 1.49465
5 5S 0.00000 0.00000 0.00000 0.00000 -0.59426
6 6PX 0.00000 0.00000 -0.40378 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.40378 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01303
9 7PX 0.00000 0.00000 1.50668 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 1.50668 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.41797
12 8PX 0.00000 0.00000 4.61283 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 4.61283 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00262
15 9PX 0.00000 0.00000 0.80504 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.80504 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.12166
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.09396
19 10D+1 0.00000 0.00000 -0.00362 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.00362 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.02027 0.00000
22 10D-2 0.00000 0.00000 -0.02027 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.58302
24 11D+1 0.00000 0.00000 -0.51085 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.51085 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.60261 0.00000
27 11D-2 0.00000 0.00000 -0.60261 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.20085
29 12D+1 0.00000 0.00000 -0.39783 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -0.39783 0.00000
31 12D+2 0.00000 0.00000 0.00000 -0.95325 0.00000
32 12D-2 0.00000 0.00000 -0.95325 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.08574
34 13F+1 0.00000 0.00000 -0.33714 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 -0.33714 0.00000
36 13F+2 0.00000 0.00000 0.00000 -0.16765 0.00000
37 13F-2 0.00000 0.00000 -0.16765 0.00000 0.00000
38 13F+3 -0.38630 0.13728 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.34065
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.40842
41 14F+1 0.00000 0.00000 0.21334 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.21334 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.24383 0.00000
44 14F-2 0.00000 0.00000 0.24383 0.00000 0.00000
45 14F+3 1.26374 0.44908 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 -1.37032
47 2 H 1S 0.00000 0.00000 0.00000 0.13190 -0.14817
48 2S 0.00000 0.00000 0.00000 -3.48397 -0.89908
49 3S 0.00000 0.00000 0.00000 -3.72332 0.38790
50 4S 0.00000 0.00000 0.00000 -0.48653 0.03135
51 5PX 0.46262 -0.36783 0.28326 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.24008 0.18456
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75 5PY -0.40064 0.31855 0.01870 0.27247 -0.09228
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78 6PY -0.12645 -0.88557 -0.54156 -0.13619 0.23606
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80 7PX 0.10271 -0.36850 0.40216 -0.37312 -0.11020
81 7PY 0.17790 -0.63826 -0.37312 -0.02868 0.06362
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85 8D-1 -0.41333 -0.36711 0.03383 0.10114 0.07482
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91 9D+2 -0.24068 0.58461 0.12753 0.36125 0.02193
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94 2S 0.00000 0.00000 3.01721 1.74199 -0.89908
95 3S 0.00000 0.00000 3.22449 1.86166 0.38790
96 4S 0.00000 0.00000 0.42134 0.24326 0.03135
97 5PX -0.23131 0.18391 0.25087 -0.01870 -0.15983
98 5PY 0.40064 -0.31855 -0.01870 0.27247 -0.09228
99 5PZ 0.00000 0.00000 -0.62101 -0.35854 -0.13860
100 6PX -0.07301 -0.51129 0.48915 0.54156 0.40887
101 6PY 0.12645 0.88557 0.54156 -0.13619 0.23606
102 6PZ 0.00000 0.00000 1.21625 0.70220 -0.34741
103 7PX 0.10271 -0.36850 0.40216 0.37312 0.11020
104 7PY -0.17790 0.63826 0.37312 -0.02868 0.06362
105 7PZ 0.00000 0.00000 0.70991 0.40987 -0.01342
106 8D 0 0.00000 0.00000 -0.28925 -0.16700 -0.62407
107 8D+1 -0.23864 -0.21195 0.06208 -0.03383 0.12959
108 8D-1 0.41333 0.36711 -0.03383 0.10114 0.07482
109 8D+2 -0.03906 0.34199 0.12216 -0.17262 -0.06525
110 8D-2 0.02255 -0.19745 -0.03157 0.12216 -0.11302
111 9D 0 0.00000 0.00000 0.43211 0.24948 -0.17814
112 9D+1 -0.03141 0.05148 0.34018 0.19331 0.08318
113 9D-1 0.05440 -0.08917 0.19331 0.11696 0.04802
114 9D+2 0.24068 -0.58461 -0.12753 0.36125 0.02193
115 9D-2 -0.13895 0.33753 0.21400 -0.12753 0.03798
86 87 88 89 90
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 4.35032 4.35032 4.47518 4.54167 4.54167
1 1 N 1S 0.00000 0.00000 0.02919 0.00000 0.00000
2 2S 0.00000 0.00000 0.31239 0.00000 0.00000
3 3S 0.00000 0.00000 0.12045 0.00000 0.00000
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5 5S 0.00000 0.00000 1.55708 0.00000 0.00000
6 6PX -0.56223 0.00000 0.00000 0.00000 0.81792
7 6PY 0.00000 -0.56223 0.00000 0.81792 0.00000
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10 7PY 0.00000 1.77549 0.00000 -2.36772 0.00000
11 7PZ 0.00000 0.00000 -1.17661 0.00000 0.00000
12 8PX 2.70284 0.00000 0.00000 0.00000 2.51765
13 8PY 0.00000 2.70284 0.00000 2.51765 0.00000
14 8PZ 0.00000 0.00000 -3.87111 0.00000 0.00000
15 9PX 0.59958 0.00000 0.00000 0.00000 0.38012
16 9PY 0.00000 0.59958 0.00000 0.38012 0.00000
17 9PZ 0.00000 0.00000 -0.56817 0.00000 0.00000
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27 11D-2 0.65000 0.00000 0.00000 0.00000 0.23460
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32 12D-2 0.95751 0.00000 0.00000 0.00000 -0.17567
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35 13F-1 0.00000 0.18110 0.00000 -0.13324 0.00000
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44 14F-2 -0.16295 0.00000 0.00000 0.00000 0.32274
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.23052 0.00000 0.00000
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48 2S 0.00000 -1.95370 -1.57172 0.40644 0.00000
49 3S 0.00000 -1.76414 -1.09441 1.21276 0.00000
50 4S 0.00000 -0.37169 -0.06821 0.01416 0.00000
51 5PX 0.72076 0.00000 0.00000 0.00000 0.56650
52 5PY 0.00000 -0.43244 -0.46617 0.52835 0.00000
53 5PZ 0.00000 -0.29928 -0.57149 -0.18923 0.00000
54 6PX -1.67203 0.00000 0.00000 0.00000 -0.97291
55 6PY 0.00000 1.47768 1.23951 -1.96552 0.00000
56 6PZ 0.00000 0.01127 0.96584 1.52683 0.00000
57 7PX -0.67170 0.00000 0.00000 0.00000 -0.44103
58 7PY 0.00000 0.51371 0.33023 -1.07190 0.00000
59 7PZ 0.00000 -0.14957 0.49311 0.52523 0.00000
60 8D 0 0.00000 0.14847 0.14074 0.07182 0.00000
61 8D+1 -0.25228 0.00000 0.00000 0.00000 0.14446
62 8D-1 0.00000 -0.27088 -0.14155 -0.25171 0.00000
63 8D+2 0.00000 0.19993 0.30711 0.13907 0.00000
64 8D-2 0.27533 0.00000 0.00000 0.00000 0.29480
65 9D 0 0.00000 0.22445 0.01126 -0.27447 0.00000
66 9D+1 -0.22482 0.00000 0.00000 0.00000 0.02443
67 9D-1 0.00000 0.29701 -0.30955 -0.62279 0.00000
68 9D+2 0.00000 0.14101 0.19830 -0.77954 0.00000
69 9D-2 0.32406 0.00000 0.00000 0.00000 0.15182
70 3 H 1S 0.26731 -0.15433 0.07293 0.08041 -0.13927
71 2S -1.69195 0.97685 -1.57172 -0.20322 0.35198
72 3S -1.52779 0.88207 -1.09441 -0.60638 1.05028
73 4S -0.32190 0.18585 -0.06821 -0.00708 0.01227
74 5PX -0.14414 0.49935 -0.40371 0.01652 0.53789
75 5PY 0.49935 0.43246 0.23308 0.55697 0.01652
76 5PZ -0.25918 0.14964 -0.57149 0.09461 -0.16388
77 6PX 0.69025 -1.36387 1.07345 0.42981 -1.71736
78 6PY -1.36387 -0.88460 -0.61976 -1.22106 0.42981
79 6PZ 0.00976 -0.00563 0.96584 -0.76342 1.32228
80 7PX 0.21736 -0.51330 0.28598 0.27317 -0.91418
81 7PY -0.51330 -0.37535 -0.16511 -0.59875 0.27317
82 7PZ -0.12953 0.07478 0.49311 -0.26261 0.45486
83 8D 0 0.12858 -0.07424 0.14074 -0.03591 0.06220
84 8D+1 -0.26623 0.00805 -0.12259 0.17155 -0.15267
85 8D-1 0.00805 -0.25693 0.07078 0.04541 0.17155
86 8D+2 0.03265 0.25648 -0.15355 0.25587 0.06743
87 8D-2 0.21878 0.03265 0.26596 0.06743 0.17801
88 9D 0 0.19438 -0.11223 0.01126 0.13724 -0.23770
89 9D+1 0.16656 -0.22596 -0.26808 0.28025 -0.46099
90 9D-1 -0.22596 -0.09436 0.15477 -0.13738 0.28025
91 9D+2 0.07926 0.27830 -0.09915 -0.08102 0.40329
92 9D-2 0.18678 0.07926 0.17174 0.40329 -0.54670
93 4 H 1S -0.26731 -0.15433 0.07293 0.08041 0.13927
94 2S 1.69195 0.97685 -1.57172 -0.20322 -0.35198
95 3S 1.52779 0.88207 -1.09441 -0.60638 -1.05028
96 4S 0.32190 0.18585 -0.06821 -0.00708 -0.01227
97 5PX -0.14414 -0.49935 0.40371 -0.01652 0.53789
98 5PY -0.49935 0.43246 0.23308 0.55697 -0.01652
99 5PZ 0.25918 0.14964 -0.57149 0.09461 0.16388
100 6PX 0.69025 1.36387 -1.07345 -0.42981 -1.71736
101 6PY 1.36387 -0.88460 -0.61976 -1.22106 -0.42981
102 6PZ -0.00976 -0.00563 0.96584 -0.76342 -1.32228
103 7PX 0.21736 0.51330 -0.28598 -0.27317 -0.91418
104 7PY 0.51330 -0.37535 -0.16511 -0.59875 -0.27317
105 7PZ 0.12953 0.07478 0.49311 -0.26261 -0.45486
106 8D 0 -0.12858 -0.07424 0.14074 -0.03591 -0.06220
107 8D+1 -0.26623 -0.00805 0.12259 -0.17155 -0.15267
108 8D-1 -0.00805 -0.25693 0.07078 0.04541 -0.17155
109 8D+2 -0.03265 0.25648 -0.15355 0.25587 -0.06743
110 8D-2 0.21878 -0.03265 -0.26596 -0.06743 0.17801
111 9D 0 -0.19438 -0.11223 0.01126 0.13724 0.23770
112 9D+1 0.16656 0.22596 0.26808 -0.28025 -0.46099
113 9D-1 0.22596 -0.09436 0.15477 -0.13738 -0.28025
114 9D+2 -0.07926 0.27830 -0.09915 -0.08102 -0.40329
115 9D-2 0.18678 -0.07926 -0.17174 -0.40329 -0.54670
91 92 93 94 95
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 4.68441 4.72467 4.72467 4.94432 4.94432
1 1 N 1S 0.01027 0.00000 0.00000 0.00000 0.00000
2 2S -0.90077 0.00000 0.00000 0.00000 0.00000
3 3S -0.80549 0.00000 0.00000 0.00000 0.00000
4 4S 7.87398 0.00000 0.00000 0.00000 0.00000
5 5S 0.85428 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.04439 0.00000 0.00000 0.08850
7 6PY 0.00000 0.00000 0.04439 0.08850 0.00000
8 6PZ 0.56599 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 3.09256 0.00000 0.00000 -1.70380
10 7PY 0.00000 0.00000 -3.09256 -1.70380 0.00000
11 7PZ -0.97189 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 4.30507 0.00000 0.00000 1.39325
13 8PY 0.00000 0.00000 -4.30507 1.39325 0.00000
14 8PZ -3.43144 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.55261 0.00000 0.00000 0.17070
16 9PY 0.00000 0.00000 -0.55261 0.17070 0.00000
17 9PZ -0.16839 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 1.06916 1.87559 0.00000
26 11D+2 0.00000 0.00000 0.19291 1.47737 0.00000
27 11D-2 0.00000 -0.19291 0.00000 0.00000 1.47737
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30 12D-1 0.00000 0.00000 0.52496 0.30620 0.00000
31 12D+2 0.00000 0.00000 0.22209 0.17798 0.00000
32 12D-2 0.00000 -0.22209 0.00000 0.00000 0.17798
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34 13F+1 0.00000 -0.16450 0.00000 0.00000 -0.00621
35 13F-1 0.00000 0.00000 0.16450 -0.00621 0.00000
36 13F+2 0.00000 0.00000 -0.63681 -0.24511 0.00000
37 13F-2 0.00000 0.63681 0.00000 0.00000 -0.24511
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.42388 0.00000 0.00000 0.00000 0.00000
40 14F 0 1.02984 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00892 -0.99417 0.00000
43 14F+2 0.00000 0.00000 0.67368 -0.77548 0.00000
44 14F-2 0.00000 -0.67368 0.00000 0.00000 -0.77548
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.70907 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.08257 0.00000 -0.45011 0.27235 0.00000
48 2S -3.17235 0.00000 4.92408 3.57591 0.00000
49 3S -0.60885 0.00000 4.63708 0.90607 0.00000
50 4S -0.03397 0.00000 0.35333 0.01085 0.00000
51 5PX 0.00000 0.09792 0.00000 0.00000 0.44724
52 5PY 0.10979 0.00000 -0.04607 0.10996 0.00000
53 5PZ -0.39197 0.00000 -0.18040 0.53614 0.00000
54 6PX 0.00000 -0.94442 0.00000 0.00000 -1.69101
55 6PY 0.33629 0.00000 -2.59731 -3.31018 0.00000
56 6PZ 0.33331 0.00000 1.42197 -1.40701 0.00000
57 7PX 0.00000 -0.01632 0.00000 0.00000 -0.43456
58 7PY 0.07814 0.00000 -1.22323 -0.63891 0.00000
59 7PZ 0.23583 0.00000 0.49802 -0.36683 0.00000
60 8D 0 0.12032 0.00000 -0.31285 -0.67496 0.00000
61 8D+1 0.00000 -0.41150 0.00000 0.00000 -0.28162
62 8D-1 0.03213 0.00000 -0.65053 0.22916 0.00000
63 8D+2 -0.44367 0.00000 -0.56047 -0.73817 0.00000
64 8D-2 0.00000 0.28315 0.00000 0.00000 0.39011
65 9D 0 0.02967 0.00000 -0.03841 -0.60202 0.00000
66 9D+1 0.00000 0.17634 0.00000 0.00000 -0.21203
67 9D-1 -0.25320 0.00000 -0.20641 0.26484 0.00000
68 9D+2 -0.11107 0.00000 -0.20593 -0.61254 0.00000
69 9D-2 0.00000 0.10490 0.00000 0.00000 0.51527
70 3 H 1S -0.08257 0.38981 0.22506 -0.13618 0.23587
71 2S -3.17235 -4.26438 -2.46204 -1.78795 3.09683
72 3S -0.60885 -4.01583 -2.31854 -0.45303 0.78468
73 4S -0.03397 -0.30599 -0.17666 -0.00543 0.00940
74 5PX 0.09508 0.05903 -0.02245 0.14605 0.19428
75 5PY -0.05489 0.02245 -0.08496 0.36292 0.14605
76 5PZ -0.39197 0.15623 0.09020 -0.26807 0.46431
77 6PX 0.29123 1.71188 1.53361 0.70112 -2.90539
78 6PY -0.16814 -1.53361 0.05899 -2.09581 0.70112
79 6PZ 0.33331 -1.23146 -0.71098 0.70350 -1.21851
80 7PX 0.06767 0.91334 0.53674 0.08849 -0.58782
81 7PY -0.03907 -0.53674 -0.29357 -0.48565 0.08849
82 7PZ 0.23583 -0.43130 -0.24901 0.18342 -0.31769
83 8D 0 0.12032 0.27094 0.15643 0.33748 -0.58453
84 8D+1 0.02783 0.38502 0.45987 -0.22117 0.10147
85 8D-1 -0.01607 -0.45987 0.14599 -0.15392 -0.22117
86 8D+2 0.22183 -0.12008 -0.35248 0.10804 0.48856
87 8D-2 -0.38423 0.49114 0.12008 0.48856 -0.45610
88 9D 0 0.02967 0.03326 0.01920 0.30101 -0.52137
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90 9D-1 0.12660 -0.01302 -0.18386 -0.09281 -0.20649
91 9D+2 0.05554 -0.04375 -0.13016 0.23331 0.48836
92 9D-2 -0.09619 0.18067 0.04375 0.48836 -0.33059
93 4 H 1S -0.08257 -0.38981 0.22506 -0.13618 -0.23587
94 2S -3.17235 4.26438 -2.46204 -1.78795 -3.09683
95 3S -0.60885 4.01583 -2.31854 -0.45303 -0.78468
96 4S -0.03397 0.30599 -0.17666 -0.00543 -0.00940
97 5PX -0.09508 0.05903 0.02245 -0.14605 0.19428
98 5PY -0.05489 -0.02245 -0.08496 0.36292 -0.14605
99 5PZ -0.39197 -0.15623 0.09020 -0.26807 -0.46431
100 6PX -0.29123 1.71188 -1.53361 -0.70112 -2.90539
101 6PY -0.16814 1.53361 0.05899 -2.09581 -0.70112
102 6PZ 0.33331 1.23146 -0.71098 0.70350 1.21851
103 7PX -0.06767 0.91334 -0.53674 -0.08849 -0.58782
104 7PY -0.03907 0.53674 -0.29357 -0.48565 -0.08849
105 7PZ 0.23583 0.43130 -0.24901 0.18342 0.31769
106 8D 0 0.12032 -0.27094 0.15643 0.33748 0.58453
107 8D+1 -0.02783 0.38502 -0.45987 0.22117 0.10147
108 8D-1 -0.01607 0.45987 0.14599 -0.15392 0.22117
109 8D+2 0.22183 0.12008 -0.35248 0.10804 -0.48856
110 8D-2 0.38423 0.49114 -0.12008 -0.48856 -0.45610
111 9D 0 0.02967 -0.03326 0.01920 0.30101 0.52137
112 9D+1 0.21928 0.19890 -0.01302 0.20649 0.14563
113 9D-1 0.12660 0.01302 -0.18386 -0.09281 0.20649
114 9D+2 0.05554 0.04375 -0.13016 0.23331 -0.48836
115 9D-2 0.09619 0.18067 -0.04375 -0.48836 -0.33059
96 97 98 99 100
(A2)--V (E)--V (E)--V (A1)--V (A1)--V
Eigenvalues -- 4.99025 5.04711 5.04711 5.09740 5.26571
1 1 N 1S 0.00000 0.00000 0.00000 -0.10188 -0.14263
2 2S 0.00000 0.00000 0.00000 0.51994 0.29462
3 3S 0.00000 0.00000 0.00000 0.26143 0.17927
4 4S 0.00000 0.00000 0.00000 8.14727 9.30367
5 5S 0.00000 0.00000 0.00000 0.96726 1.35582
6 6PX 0.00000 0.43015 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.43015 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.44135 0.28701
9 7PX 0.00000 -3.43867 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -3.43867 0.00000 0.00000
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101 102 103 104 105
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 5.69517 5.69517 5.69797 5.87943 5.87943
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114 9D+2 -0.15027 0.39301 -0.00013 0.04507 -0.14685
115 9D-2 0.21950 -0.15027 -0.00022 -0.14685 -0.12450
106 107 108 109 110
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
Eigenvalues -- 6.01462 6.34829 6.34829 6.36363 6.58814
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91 9D+2 0.03279 0.04764 0.13669 -0.14558 -0.14317
92 9D-2 -0.05679 0.13669 -0.11020 -0.08405 0.24798
93 4 H 1S -0.26718 0.09954 0.17241 0.00000 0.78298
94 2S -0.51527 0.26607 0.46085 0.00000 -0.27800
95 3S -0.32024 0.38077 0.65951 0.00000 -0.85552
96 4S -0.01300 0.06635 0.11492 0.00000 -0.06067
97 5PX 0.05065 0.24162 0.28737 -0.24352 0.49932
98 5PY 0.02924 0.00836 0.24162 0.42180 0.28828
99 5PZ 0.17552 -0.26989 -0.46746 0.00000 0.51078
100 6PX 0.20974 0.43106 -0.25502 0.16494 -0.74281
101 6PY 0.12110 -0.75277 0.43106 -0.28568 -0.42886
102 6PZ -0.34317 -0.37215 -0.64458 0.00000 -0.30724
103 7PX -0.05935 0.12052 -0.04422 0.11141 -0.28325
104 7PY -0.03426 -0.18338 0.12052 -0.19296 -0.16354
105 7PZ -0.28050 0.06035 0.10453 0.00000 -0.20598
106 8D 0 0.08591 -0.27496 -0.47625 0.00000 0.19929
107 8D+1 0.34211 -0.41227 -0.55831 -0.17755 0.08369
108 8D-1 0.19751 -0.08226 -0.41227 0.30752 0.04832
109 8D+2 0.14728 0.49169 -0.15759 -0.38705 -0.10520
110 8D-2 0.25509 -0.15759 0.30972 0.22346 -0.18220
111 9D 0 -0.20517 0.01407 0.02436 0.00000 0.05597
112 9D+1 -0.16291 -0.01057 -0.09249 0.11260 -0.21782
113 9D-1 -0.09406 -0.08029 -0.01057 -0.19504 -0.12576
114 9D+2 0.03279 0.04764 -0.13669 0.14558 -0.14317
115 9D-2 0.05679 -0.13669 -0.11020 -0.08405 -0.24798
111 112 113 114 115
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 6.92046 6.92046 7.67849 7.67849 17.05820
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 2.31446
2 2S 0.00000 0.00000 0.00000 0.00000 10.82669
3 3S 0.00000 0.00000 0.00000 0.00000 -2.65079
4 4S 0.00000 0.00000 0.00000 0.00000 8.25757
5 5S 0.00000 0.00000 0.00000 0.00000 1.03829
6 6PX 0.00000 0.34207 0.53746 0.00000 0.00000
7 6PY 0.34207 0.00000 0.00000 0.53746 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.22594
9 7PX 0.00000 0.56664 -5.89666 0.00000 0.00000
10 7PY 0.56664 0.00000 0.00000 -5.89666 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.10700
12 8PX 0.00000 -0.78797 -4.82422 0.00000 0.00000
13 8PY -0.78797 0.00000 0.00000 -4.82422 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.15969
15 9PX 0.00000 -0.00324 -0.61336 0.00000 0.00000
16 9PY -0.00324 0.00000 0.00000 -0.61336 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.13390
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.28899
19 10D+1 0.00000 -0.35930 0.83822 0.00000 0.00000
20 10D-1 -0.35930 0.00000 0.00000 0.83822 0.00000
21 10D+2 -0.54083 0.00000 0.00000 1.01147 0.00000
22 10D-2 0.00000 -0.54083 1.01147 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.73929
24 11D+1 0.00000 0.27638 1.50967 0.00000 0.00000
25 11D-1 0.27638 0.00000 0.00000 1.50967 0.00000
26 11D+2 3.37537 0.00000 0.00000 1.63166 0.00000
27 11D-2 0.00000 3.37537 1.63166 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.18597
29 12D+1 0.00000 0.16060 0.79031 0.00000 0.00000
30 12D-1 0.16060 0.00000 0.00000 0.79031 0.00000
31 12D+2 1.12929 0.00000 0.00000 0.48737 0.00000
32 12D-2 0.00000 1.12929 0.48737 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.49537
34 13F+1 0.00000 0.17287 0.09422 0.00000 0.00000
35 13F-1 0.17287 0.00000 0.00000 0.09422 0.00000
36 13F+2 -1.05838 0.00000 0.00000 -0.84387 0.00000
37 13F-2 0.00000 -1.05838 -0.84387 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 -0.69024
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.33885
41 14F+1 0.00000 0.11371 -0.01813 0.00000 0.00000
42 14F-1 0.11371 0.00000 0.00000 -0.01813 0.00000
43 14F+2 -0.99681 0.00000 0.00000 0.22171 0.00000
44 14F-2 0.00000 -0.99681 0.22171 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 0.43904
47 2 H 1S 1.42272 0.00000 0.00000 0.28030 -0.02607
48 2S 1.20318 0.00000 0.00000 8.13795 -3.78495
49 3S 0.32729 0.00000 0.00000 4.11903 -1.54350
50 4S -0.01686 0.00000 0.00000 0.43822 -0.09173
51 5PX 0.00000 -0.56410 -0.08803 0.00000 0.00000
52 5PY -0.53080 0.00000 0.00000 -1.30734 0.57215
53 5PZ 0.22846 0.00000 0.00000 0.50666 -0.20081
54 6PX 0.00000 -1.65469 0.32078 0.00000 0.00000
55 6PY 0.91180 0.00000 0.00000 -3.63435 2.61613
56 6PZ -0.07714 0.00000 0.00000 1.62835 -1.27087
57 7PX 0.00000 -0.34386 0.11167 0.00000 0.00000
58 7PY 0.17590 0.00000 0.00000 -1.06290 0.90298
59 7PZ 0.03953 0.00000 0.00000 0.47450 -0.48853
60 8D 0 0.31720 0.00000 0.00000 -0.37912 0.20630
61 8D+1 0.00000 -0.21865 -0.00295 0.00000 0.00000
62 8D-1 0.26962 0.00000 0.00000 -0.75215 0.50449
63 8D+2 0.34147 0.00000 0.00000 -0.95070 0.57662
64 8D-2 0.00000 0.88830 0.05099 0.00000 0.00000
65 9D 0 0.16647 0.00000 0.00000 -0.10042 0.11666
66 9D+1 0.00000 -0.22781 -0.11258 0.00000 0.00000
67 9D-1 0.19266 0.00000 0.00000 -0.33098 0.56578
68 9D+2 0.20933 0.00000 0.00000 -0.29442 0.51552
69 9D-2 0.00000 0.28964 -0.01949 0.00000 0.00000
70 3 H 1S -0.71136 1.23211 0.24274 -0.14015 -0.02607
71 2S -0.60159 1.04199 7.04767 -4.06897 -3.78495
72 3S -0.16364 0.28344 3.56719 -2.05952 -1.54350
73 4S 0.00843 -0.01460 0.37951 -0.21911 -0.09173
74 5PX -0.01442 -0.53913 -1.00252 0.52798 0.49550
75 5PY -0.55577 -0.01442 0.52798 -0.39286 -0.28608
76 5PZ -0.11423 0.19785 0.43878 -0.25333 -0.20081
77 6PX -1.11133 0.27018 -2.64557 1.71262 2.26564
78 6PY -1.01307 -1.11133 1.71262 -0.66800 -1.30807
79 6PZ 0.03857 -0.06681 1.41019 -0.81417 -1.27087
80 7PX -0.22506 0.04596 -0.76926 0.50861 0.78200
81 7PY -0.21392 -0.22506 0.50861 -0.18197 -0.45149
82 7PZ -0.01976 0.03423 0.41093 -0.23725 -0.48853
83 8D 0 -0.15860 0.27470 -0.32833 0.18956 0.20630
84 8D+1 -0.21143 0.14755 -0.56485 0.32441 0.43690
85 8D-1 -0.09658 -0.21143 0.32441 -0.19025 -0.25224
86 8D+2 0.75159 0.23679 0.43374 -0.19943 -0.28831
87 8D-2 0.23679 0.47818 -0.70028 0.43374 0.49936
88 9D 0 -0.08323 0.14416 -0.08697 0.05021 0.11666
89 9D+1 -0.18207 0.08754 -0.27638 0.09457 0.48998
90 9D-1 -0.12269 -0.18207 0.09457 -0.16718 -0.28289
91 9D+2 0.26957 0.03478 0.11905 -0.08822 -0.25776
92 9D-2 0.03478 0.22941 -0.22569 0.11905 0.44645
93 4 H 1S -0.71136 -1.23211 -0.24274 -0.14015 -0.02607
94 2S -0.60159 -1.04199 -7.04767 -4.06897 -3.78495
95 3S -0.16364 -0.28344 -3.56719 -2.05952 -1.54350
96 4S 0.00843 0.01460 -0.37951 -0.21911 -0.09173
97 5PX 0.01442 -0.53913 -1.00252 -0.52798 -0.49550
98 5PY -0.55577 0.01442 -0.52798 -0.39286 -0.28608
99 5PZ -0.11423 -0.19785 -0.43878 -0.25333 -0.20081
100 6PX 1.11133 0.27018 -2.64557 -1.71262 -2.26564
101 6PY -1.01307 1.11133 -1.71262 -0.66800 -1.30807
102 6PZ 0.03857 0.06681 -1.41019 -0.81417 -1.27087
103 7PX 0.22506 0.04596 -0.76926 -0.50861 -0.78200
104 7PY -0.21392 0.22506 -0.50861 -0.18197 -0.45149
105 7PZ -0.01976 -0.03423 -0.41093 -0.23725 -0.48853
106 8D 0 -0.15860 -0.27470 0.32833 0.18956 0.20630
107 8D+1 0.21143 0.14755 -0.56485 -0.32441 -0.43690
108 8D-1 -0.09658 0.21143 -0.32441 -0.19025 -0.25224
109 8D+2 0.75159 -0.23679 -0.43374 -0.19943 -0.28831
110 8D-2 -0.23679 0.47818 -0.70028 -0.43374 -0.49936
111 9D 0 -0.08323 -0.14416 0.08697 0.05021 0.11666
112 9D+1 0.18207 0.08754 -0.27638 -0.09457 -0.48998
113 9D-1 -0.12269 0.18207 -0.09457 -0.16718 -0.28289
114 9D+2 0.26957 -0.03478 -0.11905 -0.08822 -0.25776
115 9D-2 -0.03478 0.22941 -0.22569 -0.11905 -0.44645
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99469
2 2S -0.10291 0.23499
3 3S 0.01771 0.05840 0.01650
4 4S -0.06983 0.17682 0.04501 0.16878
5 5S -0.00993 0.02624 0.00686 0.03293 0.00780
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 -0.01193 0.02939 0.00847 0.07769 0.02381
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 -0.00988 0.03312 0.00989 0.09673 0.03021
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 -0.01270 0.03748 0.01046 0.07653 0.02203
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 -0.00200 0.00547 0.00150 0.01002 0.00279
18 10D 0 0.00066 -0.00212 -0.00055 -0.00227 -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 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00244 -0.00555 -0.00143 -0.00652 -0.00149
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00048 -0.00124 -0.00035 -0.00299 -0.00090
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 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00014 0.00088 0.00022 -0.00001 -0.00015
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 0.00000 0.00000 0.00000 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 0.00000
39 13F-3 0.00023 -0.00153 -0.00040 -0.00101 -0.00012
40 14F 0 -0.00078 0.00097 0.00023 0.00078 0.00013
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 0.00099 -0.00115 -0.00027 -0.00120 -0.00025
47 2 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
48 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
49 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
50 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00173 -0.00368 -0.00088 -0.00113 0.00019
53 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00045 0.00062 0.00021 0.00385 0.00132
56 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00143 0.00375 0.00094 0.00262 0.00035
59 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
60 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00058 -0.00073 -0.00017 -0.00076 -0.00016
63 8D+2 0.00042 -0.00032 -0.00006 0.00024 0.00014
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00024 0.00045 0.00009 -0.00077 -0.00036
68 9D+2 -0.00045 0.00081 0.00019 0.00017 -0.00007
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
71 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
72 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
73 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
74 5PX 0.00150 -0.00319 -0.00076 -0.00098 0.00017
75 5PY -0.00087 0.00184 0.00044 0.00057 -0.00010
76 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
77 6PX -0.00039 0.00054 0.00019 0.00333 0.00114
78 6PY 0.00023 -0.00031 -0.00011 -0.00192 -0.00066
79 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
80 7PX -0.00124 0.00324 0.00081 0.00227 0.00030
81 7PY 0.00072 -0.00187 -0.00047 -0.00131 -0.00017
82 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
83 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
84 8D+1 0.00050 -0.00063 -0.00015 -0.00066 -0.00014
85 8D-1 -0.00029 0.00037 0.00009 0.00038 0.00008
86 8D+2 -0.00021 0.00016 0.00003 -0.00012 -0.00007
87 8D-2 0.00036 -0.00028 -0.00005 0.00021 0.00012
88 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
89 9D+1 -0.00021 0.00039 0.00008 -0.00067 -0.00031
90 9D-1 0.00012 -0.00023 -0.00004 0.00039 0.00018
91 9D+2 0.00023 -0.00041 -0.00009 -0.00009 0.00004
92 9D-2 -0.00039 0.00071 0.00016 0.00015 -0.00006
93 4 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
94 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
95 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
96 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
97 5PX -0.00150 0.00319 0.00076 0.00098 -0.00017
98 5PY -0.00087 0.00184 0.00044 0.00057 -0.00010
99 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
100 6PX 0.00039 -0.00054 -0.00019 -0.00333 -0.00114
101 6PY 0.00023 -0.00031 -0.00011 -0.00192 -0.00066
102 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
103 7PX 0.00124 -0.00324 -0.00081 -0.00227 -0.00030
104 7PY 0.00072 -0.00187 -0.00047 -0.00131 -0.00017
105 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
106 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
107 8D+1 -0.00050 0.00063 0.00015 0.00066 0.00014
108 8D-1 -0.00029 0.00037 0.00009 0.00038 0.00008
109 8D+2 -0.00021 0.00016 0.00003 -0.00012 -0.00007
110 8D-2 -0.00036 0.00028 0.00005 -0.00021 -0.00012
111 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
112 9D+1 0.00021 -0.00039 -0.00008 0.00067 0.00031
113 9D-1 0.00012 -0.00023 -0.00004 0.00039 0.00018
114 9D+2 0.00023 -0.00041 -0.00009 -0.00009 0.00004
115 9D-2 0.00039 -0.00071 -0.00016 -0.00015 0.00006
6 7 8 9 10
6 6PX 0.06439
7 6PY 0.00000 0.06439
8 6PZ 0.00000 0.00000 0.09026
9 7PX 0.07802 0.00000 0.00000 0.09452
10 7PY 0.00000 0.07802 0.00000 0.00000 0.09452
11 7PZ 0.00000 0.00000 0.11598 0.00000 0.00000
12 8PX 0.04292 0.00000 0.00000 0.05200 0.00000
13 8PY 0.00000 0.04292 0.00000 0.00000 0.05200
14 8PZ 0.00000 0.00000 0.07994 0.00000 0.00000
15 9PX 0.00204 0.00000 0.00000 0.00247 0.00000
16 9PY 0.00000 0.00204 0.00000 0.00000 0.00247
17 9PZ 0.00000 0.00000 0.00987 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00131 0.00000 0.00000
19 10D+1 -0.00299 0.00000 0.00000 -0.00363 0.00000
20 10D-1 0.00000 -0.00299 0.00000 0.00000 -0.00363
21 10D+2 0.00000 -0.00227 0.00000 0.00000 -0.00275
22 10D-2 -0.00227 0.00000 0.00000 -0.00275 0.00000
23 11D 0 0.00000 0.00000 -0.00436 0.00000 0.00000
24 11D+1 -0.00576 0.00000 0.00000 -0.00698 0.00000
25 11D-1 0.00000 -0.00576 0.00000 0.00000 -0.00698
26 11D+2 0.00000 -0.00312 0.00000 0.00000 -0.00378
27 11D-2 -0.00312 0.00000 0.00000 -0.00378 0.00000
28 12D 0 0.00000 0.00000 -0.00336 0.00000 0.00000
29 12D+1 -0.00184 0.00000 0.00000 -0.00223 0.00000
30 12D-1 0.00000 -0.00184 0.00000 0.00000 -0.00223
31 12D+2 0.00000 -0.00127 0.00000 0.00000 -0.00154
32 12D-2 -0.00127 0.00000 0.00000 -0.00154 0.00000
33 13F 0 0.00000 0.00000 -0.00093 0.00000 0.00000
34 13F+1 -0.00038 0.00000 0.00000 -0.00046 0.00000
35 13F-1 0.00000 -0.00038 0.00000 0.00000 -0.00046
36 13F+2 0.00000 -0.00008 0.00000 0.00000 -0.00010
37 13F-2 -0.00008 0.00000 0.00000 -0.00010 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00004 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00020 0.00000 0.00000
41 14F+1 0.00027 0.00000 0.00000 0.00033 0.00000
42 14F-1 0.00000 0.00027 0.00000 0.00000 0.00033
43 14F+2 0.00000 0.00097 0.00000 0.00000 0.00117
44 14F-2 0.00097 0.00000 0.00000 0.00117 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.00068 0.00000 0.00000
47 2 H 1S 0.00000 0.04160 -0.01650 0.00000 0.05040
48 2S 0.00000 0.06355 -0.03293 0.00000 0.07700
49 3S 0.00000 0.01246 -0.01557 0.00000 0.01509
50 4S 0.00000 -0.00112 -0.00088 0.00000 -0.00136
51 5PX 0.00149 0.00000 0.00000 0.00180 0.00000
52 5PY 0.00000 -0.00370 0.00210 0.00000 -0.00448
53 5PZ 0.00000 0.00213 0.00171 0.00000 0.00258
54 6PX 0.00409 0.00000 0.00000 0.00495 0.00000
55 6PY 0.00000 -0.00494 0.00535 0.00000 -0.00599
56 6PZ 0.00000 0.00421 0.00557 0.00000 0.00510
57 7PX 0.00174 0.00000 0.00000 0.00210 0.00000
58 7PY 0.00000 0.00333 0.00016 0.00000 0.00403
59 7PZ 0.00000 -0.00038 0.00523 0.00000 -0.00045
60 8D 0 0.00000 -0.00039 0.00081 0.00000 -0.00047
61 8D+1 0.00021 0.00000 0.00000 0.00026 0.00000
62 8D-1 0.00000 -0.00131 -0.00042 0.00000 -0.00158
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111 9D 0 0.00000 -0.00001 0.00000 0.00000 -0.00016
112 9D+1 0.00000 -0.00003 -0.00001 0.00000 -0.00054
113 9D-1 0.00000 -0.00002 -0.00001 0.00000 -0.00030
114 9D+2 0.00000 0.00000 -0.00001 -0.00001 0.00029
115 9D-2 0.00000 -0.00002 0.00000 0.00000 -0.00028
71 72 73 74 75
71 2S 0.07906
72 3S 0.01682 0.00541
73 4S -0.00093 -0.00003 0.00003
74 5PX -0.00435 -0.00079 0.00006 0.00027
75 5PY 0.00251 0.00046 -0.00003 -0.00013 0.00011
76 5PZ 0.00178 0.00004 -0.00006 -0.00011 0.00006
77 6PX -0.00605 -0.00159 0.00003 0.00035 -0.00015
78 6PY 0.00349 0.00092 -0.00002 -0.00015 0.00018
79 6PZ 0.00224 -0.00018 -0.00013 -0.00011 0.00006
80 7PX 0.00323 0.00041 -0.00007 -0.00018 0.00013
81 7PY -0.00187 -0.00024 0.00004 0.00013 -0.00003
82 7PZ -0.00244 -0.00093 -0.00004 0.00014 -0.00008
83 8D 0 -0.00070 -0.00021 0.00000 0.00004 -0.00002
84 8D+1 -0.00105 -0.00014 0.00003 0.00006 -0.00003
85 8D-1 0.00061 0.00008 -0.00001 -0.00003 0.00002
86 8D+2 0.00076 0.00017 -0.00001 -0.00005 0.00001
87 8D-2 -0.00132 -0.00029 0.00001 0.00007 -0.00005
88 9D 0 0.00028 -0.00005 -0.00002 -0.00002 0.00001
89 9D+1 0.00026 0.00014 0.00002 -0.00002 0.00001
90 9D-1 -0.00015 -0.00008 -0.00001 0.00001 -0.00001
91 9D+2 -0.00045 -0.00009 0.00000 0.00002 -0.00003
92 9D-2 0.00078 0.00015 -0.00001 -0.00005 0.00002
93 4 H 1S -0.00926 -0.00258 0.00035 -0.00035 -0.00076
94 2S -0.01502 -0.00162 0.00073 -0.00024 -0.00133
95 3S -0.00162 0.00179 0.00030 0.00001 -0.00029
96 4S 0.00073 0.00030 0.00000 -0.00002 0.00004
97 5PX 0.00024 -0.00001 0.00002 -0.00009 -0.00003
98 5PY -0.00133 -0.00029 0.00004 0.00003 -0.00004
99 5PZ -0.00138 -0.00058 -0.00001 0.00003 -0.00007
100 6PX 0.00146 0.00069 0.00005 -0.00015 -0.00004
101 6PY -0.00319 -0.00039 0.00010 0.00015 -0.00009
102 6PZ -0.00400 -0.00140 -0.00002 0.00016 -0.00019
103 7PX 0.00177 0.00057 -0.00002 -0.00003 0.00007
104 7PY -0.00069 -0.00001 0.00002 0.00008 0.00001
105 7PZ -0.00188 -0.00082 -0.00005 0.00012 -0.00006
106 8D 0 -0.00012 -0.00010 -0.00001 0.00001 0.00000
107 8D+1 -0.00053 -0.00017 0.00000 0.00001 -0.00003
108 8D-1 -0.00052 -0.00014 0.00001 0.00002 -0.00002
109 8D+2 0.00027 0.00007 0.00000 -0.00003 -0.00001
110 8D-2 -0.00045 -0.00006 0.00002 0.00001 -0.00003
111 9D 0 -0.00037 -0.00018 -0.00001 0.00001 -0.00002
112 9D+1 -0.00085 -0.00026 -0.00001 0.00005 -0.00004
113 9D-1 -0.00048 -0.00015 0.00000 0.00003 -0.00002
114 9D+2 0.00048 0.00010 -0.00001 -0.00002 0.00001
115 9D-2 -0.00036 -0.00007 0.00000 0.00003 0.00000
76 77 78 79 80
76 5PZ 0.00012
77 6PX -0.00006 0.00059
78 6PY 0.00004 -0.00019 0.00037
79 6PZ 0.00025 0.00000 0.00000 0.00062
80 7PX 0.00013 -0.00017 0.00016 0.00021 0.00019
81 7PY -0.00007 0.00016 0.00002 -0.00012 -0.00008
82 7PZ 0.00008 0.00030 -0.00017 0.00029 -0.00003
83 8D 0 0.00000 0.00007 -0.00004 0.00002 -0.00002
84 8D+1 -0.00005 0.00006 -0.00003 -0.00010 -0.00006
85 8D-1 0.00003 -0.00003 0.00003 0.00006 0.00004
86 8D+2 0.00002 -0.00007 0.00001 0.00002 0.00002
87 8D-2 -0.00003 0.00009 -0.00007 -0.00003 -0.00006
88 9D 0 0.00003 0.00000 0.00000 0.00007 0.00003
89 9D+1 -0.00003 -0.00005 0.00003 -0.00011 -0.00001
90 9D-1 0.00002 0.00003 -0.00002 0.00006 0.00000
91 9D+2 -0.00001 0.00002 -0.00005 0.00000 -0.00003
92 9D-2 0.00001 -0.00007 0.00002 0.00000 0.00003
93 4 H 1S -0.00064 -0.00077 -0.00219 -0.00224 -0.00090
94 2S -0.00138 -0.00146 -0.00319 -0.00400 -0.00177
95 3S -0.00058 -0.00069 -0.00039 -0.00140 -0.00057
96 4S -0.00001 -0.00005 0.00010 -0.00002 0.00002
97 5PX -0.00003 -0.00015 -0.00015 -0.00016 -0.00003
98 5PY -0.00007 0.00004 -0.00009 -0.00019 -0.00007
99 5PZ 0.00002 0.00009 -0.00019 0.00004 -0.00004
100 6PX -0.00009 -0.00037 -0.00013 -0.00031 -0.00007
101 6PY -0.00019 0.00013 -0.00010 -0.00044 -0.00019
102 6PZ 0.00004 0.00031 -0.00044 0.00021 -0.00012
103 7PX 0.00004 -0.00007 0.00019 0.00012 0.00008
104 7PY -0.00003 0.00010 0.00010 -0.00004 -0.00002
105 7PZ 0.00009 0.00027 -0.00013 0.00033 0.00000
106 8D 0 0.00002 0.00004 0.00000 0.00006 0.00001
107 8D+1 0.00000 0.00002 -0.00008 -0.00001 -0.00003
108 8D-1 -0.00001 0.00003 -0.00005 -0.00002 -0.00002
109 8D+2 0.00000 -0.00005 -0.00003 -0.00001 0.00000
110 8D-2 -0.00003 -0.00001 -0.00005 -0.00009 -0.00004
111 9D 0 0.00001 0.00003 -0.00005 0.00003 -0.00001
112 9D+1 0.00001 0.00008 -0.00007 0.00007 -0.00002
113 9D-1 0.00001 0.00005 -0.00004 0.00004 -0.00001
114 9D+2 0.00002 -0.00003 0.00001 0.00006 0.00002
115 9D-2 0.00000 0.00005 0.00001 0.00002 -0.00001
81 82 83 84 85
81 7PY 0.00009
82 7PZ 0.00001 0.00031
83 8D 0 0.00001 0.00005 0.00001
84 8D+1 0.00004 -0.00001 0.00000 0.00002
85 8D-1 -0.00002 0.00001 0.00000 -0.00001 0.00001
86 8D+2 -0.00003 -0.00003 -0.00001 -0.00001 0.00000
87 8D-2 0.00002 0.00004 0.00001 0.00002 -0.00001
88 9D 0 -0.00002 0.00003 0.00000 -0.00001 0.00001
89 9D+1 0.00000 -0.00009 -0.00001 0.00001 -0.00001
90 9D-1 0.00000 0.00005 0.00001 -0.00001 0.00000
91 9D+2 0.00000 0.00002 0.00000 0.00000 0.00000
92 9D-2 -0.00003 -0.00004 -0.00001 -0.00001 0.00000
93 4 H 1S -0.00060 -0.00103 -0.00004 0.00029 -0.00030
94 2S -0.00069 -0.00188 -0.00012 0.00053 -0.00052
95 3S -0.00001 -0.00082 -0.00010 0.00017 -0.00014
96 4S 0.00002 -0.00005 -0.00001 0.00000 0.00001
97 5PX -0.00008 -0.00012 -0.00001 0.00001 -0.00002
98 5PY 0.00001 -0.00006 0.00000 0.00003 -0.00002
99 5PZ -0.00003 0.00009 0.00002 0.00000 -0.00001
100 6PX -0.00010 -0.00027 -0.00004 0.00002 -0.00003
101 6PY 0.00010 -0.00013 0.00000 0.00008 -0.00005
102 6PZ -0.00004 0.00033 0.00006 0.00001 -0.00002
103 7PX 0.00002 0.00000 -0.00001 -0.00003 0.00002
104 7PY 0.00008 0.00001 0.00000 0.00002 0.00000
105 7PZ 0.00001 0.00031 0.00005 -0.00002 0.00001
106 8D 0 0.00000 0.00005 0.00001 -0.00001 0.00000
107 8D+1 -0.00002 0.00002 0.00001 0.00000 -0.00001
108 8D-1 0.00000 0.00001 0.00000 0.00001 -0.00001
109 8D+2 -0.00002 -0.00002 0.00000 0.00000 0.00000
110 8D-2 0.00000 -0.00003 0.00000 0.00001 -0.00001
111 9D 0 -0.00001 0.00004 0.00001 0.00000 0.00000
112 9D+1 0.00000 0.00009 0.00001 0.00000 0.00000
113 9D-1 0.00000 0.00005 0.00001 0.00000 0.00000
114 9D+2 -0.00001 0.00002 0.00000 -0.00001 0.00001
115 9D-2 0.00002 0.00003 0.00001 0.00000 0.00000
86 87 88 89 90
86 8D+2 0.00001
87 8D-2 -0.00001 0.00002
88 9D 0 0.00000 0.00000 0.00001
89 9D+1 0.00000 -0.00001 -0.00001 0.00003
90 9D-1 0.00000 0.00000 0.00001 -0.00002 0.00001
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
92 9D-2 0.00001 -0.00001 0.00000 0.00001 0.00000
93 4 H 1S 0.00018 0.00029 -0.00016 0.00054 -0.00030
94 2S 0.00027 0.00045 -0.00037 0.00085 -0.00048
95 3S 0.00007 0.00006 -0.00018 0.00026 -0.00015
96 4S 0.00000 -0.00002 -0.00001 0.00001 0.00000
97 5PX 0.00003 0.00001 -0.00001 0.00005 -0.00003
98 5PY -0.00001 0.00003 -0.00002 0.00004 -0.00002
99 5PZ 0.00000 0.00003 0.00001 -0.00001 0.00001
100 6PX 0.00005 -0.00001 -0.00003 0.00008 -0.00005
101 6PY -0.00003 0.00005 -0.00005 0.00007 -0.00004
102 6PZ -0.00001 0.00009 0.00003 -0.00007 0.00004
103 7PX 0.00000 -0.00004 0.00001 -0.00002 0.00001
104 7PY -0.00002 0.00000 -0.00001 0.00000 0.00000
105 7PZ -0.00002 0.00003 0.00004 -0.00009 0.00005
106 8D 0 0.00000 0.00000 0.00001 -0.00001 0.00001
107 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
109 8D+2 0.00001 0.00000 0.00000 0.00001 0.00000
110 8D-2 0.00000 0.00001 -0.00001 0.00002 -0.00001
111 9D 0 0.00000 0.00001 0.00000 -0.00001 0.00000
112 9D+1 -0.00001 0.00002 0.00001 -0.00003 0.00001
113 9D-1 0.00000 0.00001 0.00000 -0.00001 0.00001
114 9D+2 0.00000 -0.00001 0.00001 -0.00001 0.00001
115 9D-2 -0.00001 0.00000 0.00000 -0.00001 0.00001
91 92 93 94 95
91 9D+2 0.00001
92 9D-2 0.00000 0.00001
93 4 H 1S 0.00029 0.00028 0.03625
94 2S 0.00048 0.00036 0.05232 0.07906
95 3S 0.00010 0.00007 0.00949 0.01682 0.00541
96 4S -0.00001 0.00000 -0.00074 -0.00093 -0.00003
97 5PX 0.00002 0.00003 0.00304 0.00435 0.00079
98 5PY 0.00001 0.00000 0.00175 0.00251 0.00046
99 5PZ 0.00002 0.00000 0.00142 0.00178 0.00004
100 6PX 0.00003 0.00005 0.00377 0.00605 0.00159
101 6PY 0.00001 -0.00001 0.00218 0.00349 0.00092
102 6PZ 0.00006 -0.00002 0.00184 0.00224 -0.00018
103 7PX -0.00002 -0.00001 -0.00237 -0.00323 -0.00041
104 7PY -0.00001 -0.00002 -0.00137 -0.00187 -0.00024
105 7PZ 0.00002 -0.00003 -0.00139 -0.00244 -0.00093
106 8D 0 0.00000 -0.00001 -0.00042 -0.00070 -0.00021
107 8D+1 0.00001 0.00000 0.00075 0.00105 0.00014
108 8D-1 0.00001 0.00000 0.00043 0.00061 0.00008
109 8D+2 0.00000 0.00001 0.00050 0.00076 0.00017
110 8D-2 0.00001 0.00000 0.00087 0.00132 0.00029
111 9D 0 0.00001 0.00000 0.00027 0.00028 -0.00005
112 9D+1 0.00001 -0.00001 -0.00016 -0.00026 -0.00014
113 9D-1 0.00001 -0.00001 -0.00009 -0.00015 -0.00008
114 9D+2 0.00000 0.00000 -0.00032 -0.00045 -0.00009
115 9D-2 0.00000 -0.00001 -0.00055 -0.00078 -0.00015
96 97 98 99 100
96 4S 0.00003
97 5PX -0.00006 0.00027
98 5PY -0.00003 0.00013 0.00011
99 5PZ -0.00006 0.00011 0.00006 0.00012
100 6PX -0.00003 0.00035 0.00015 0.00006 0.00059
101 6PY -0.00002 0.00015 0.00018 0.00004 0.00019
102 6PZ -0.00013 0.00011 0.00006 0.00025 0.00000
103 7PX 0.00007 -0.00018 -0.00013 -0.00013 -0.00017
104 7PY 0.00004 -0.00013 -0.00003 -0.00007 -0.00016
105 7PZ -0.00004 -0.00014 -0.00008 0.00008 -0.00030
106 8D 0 0.00000 -0.00004 -0.00002 0.00000 -0.00007
107 8D+1 -0.00003 0.00006 0.00003 0.00005 0.00006
108 8D-1 -0.00001 0.00003 0.00002 0.00003 0.00003
109 8D+2 -0.00001 0.00005 0.00001 0.00002 0.00007
110 8D-2 -0.00001 0.00007 0.00005 0.00003 0.00009
111 9D 0 -0.00002 0.00002 0.00001 0.00003 0.00000
112 9D+1 -0.00002 -0.00002 -0.00001 0.00003 -0.00005
113 9D-1 -0.00001 -0.00001 -0.00001 0.00002 -0.00003
114 9D+2 0.00000 -0.00002 -0.00003 -0.00001 -0.00002
115 9D-2 0.00001 -0.00005 -0.00002 -0.00001 -0.00007
101 102 103 104 105
101 6PY 0.00037
102 6PZ 0.00000 0.00062
103 7PX -0.00016 -0.00021 0.00019
104 7PY 0.00002 -0.00012 0.00008 0.00009
105 7PZ -0.00017 0.00029 0.00003 0.00001 0.00031
106 8D 0 -0.00004 0.00002 0.00002 0.00001 0.00005
107 8D+1 0.00003 0.00010 -0.00006 -0.00004 0.00001
108 8D-1 0.00003 0.00006 -0.00004 -0.00002 0.00001
109 8D+2 0.00001 0.00002 -0.00002 -0.00003 -0.00003
110 8D-2 0.00007 0.00003 -0.00006 -0.00002 -0.00004
111 9D 0 0.00000 0.00007 -0.00003 -0.00002 0.00003
112 9D+1 -0.00003 0.00011 -0.00001 0.00000 0.00009
113 9D-1 -0.00002 0.00006 0.00000 0.00000 0.00005
114 9D+2 -0.00005 0.00000 0.00003 0.00000 0.00002
115 9D-2 -0.00002 0.00000 0.00003 0.00003 0.00004
106 107 108 109 110
106 8D 0 0.00001
107 8D+1 0.00000 0.00002
108 8D-1 0.00000 0.00001 0.00001
109 8D+2 -0.00001 0.00001 0.00000 0.00001
110 8D-2 -0.00001 0.00002 0.00001 0.00001 0.00002
111 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
112 9D+1 0.00001 0.00001 0.00001 0.00000 -0.00001
113 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
115 9D-2 0.00001 -0.00001 0.00000 -0.00001 -0.00001
111 112 113 114 115
111 9D 0 0.00001
112 9D+1 0.00001 0.00003
113 9D-1 0.00001 0.00002 0.00001
114 9D+2 0.00000 0.00000 0.00000 0.00001
115 9D-2 0.00000 0.00001 0.00000 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99469
2 2S -0.10291 0.23499
3 3S 0.01771 0.05840 0.01650
4 4S -0.06983 0.17682 0.04501 0.16878
5 5S -0.00993 0.02624 0.00686 0.03293 0.00780
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 -0.01193 0.02939 0.00847 0.07769 0.02381
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 -0.00988 0.03312 0.00989 0.09673 0.03021
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 -0.01270 0.03748 0.01046 0.07653 0.02203
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 -0.00200 0.00547 0.00150 0.01002 0.00279
18 10D 0 0.00066 -0.00212 -0.00055 -0.00227 -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 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00244 -0.00555 -0.00143 -0.00652 -0.00149
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00048 -0.00124 -0.00035 -0.00299 -0.00090
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 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00014 0.00088 0.00022 -0.00001 -0.00015
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 0.00000 0.00000 0.00000 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 0.00000
39 13F-3 0.00023 -0.00153 -0.00040 -0.00101 -0.00012
40 14F 0 -0.00078 0.00097 0.00023 0.00078 0.00013
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 0.00099 -0.00115 -0.00027 -0.00120 -0.00025
47 2 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
48 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
49 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
50 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00173 -0.00368 -0.00088 -0.00113 0.00019
53 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00045 0.00062 0.00021 0.00385 0.00132
56 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00143 0.00375 0.00094 0.00262 0.00035
59 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
60 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00058 -0.00073 -0.00017 -0.00076 -0.00016
63 8D+2 0.00042 -0.00032 -0.00006 0.00024 0.00014
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00024 0.00045 0.00009 -0.00077 -0.00036
68 9D+2 -0.00045 0.00081 0.00019 0.00017 -0.00007
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.01329 0.03250 0.00785 0.01126 -0.00124
71 2S -0.00789 0.02050 0.00468 -0.00735 -0.00612
72 3S 0.00479 -0.01342 -0.00357 -0.01903 -0.00479
73 4S 0.00050 -0.00130 -0.00034 -0.00144 -0.00031
74 5PX 0.00150 -0.00319 -0.00076 -0.00098 0.00017
75 5PY -0.00087 0.00184 0.00044 0.00057 -0.00010
76 5PZ -0.00114 0.00268 0.00069 0.00290 0.00062
77 6PX -0.00039 0.00054 0.00019 0.00333 0.00114
78 6PY 0.00023 -0.00031 -0.00011 -0.00192 -0.00066
79 6PZ -0.00092 0.00265 0.00074 0.00536 0.00154
80 7PX -0.00124 0.00324 0.00081 0.00227 0.00030
81 7PY 0.00072 -0.00187 -0.00047 -0.00131 -0.00017
82 7PZ -0.00028 0.00055 0.00020 0.00373 0.00129
83 8D 0 0.00002 0.00015 0.00005 0.00062 0.00021
84 8D+1 0.00050 -0.00063 -0.00015 -0.00066 -0.00014
85 8D-1 -0.00029 0.00037 0.00009 0.00038 0.00008
86 8D+2 -0.00021 0.00016 0.00003 -0.00012 -0.00007
87 8D-2 0.00036 -0.00028 -0.00005 0.00021 0.00012
88 9D 0 -0.00037 0.00082 0.00021 0.00097 0.00022
89 9D+1 -0.00021 0.00039 0.00008 -0.00067 -0.00031
90 9D-1 0.00012 -0.00023 -0.00004 0.00039 0.00018
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76 5PZ 0.00001 0.00001 0.00003 -0.00002 0.00001
77 6PX -0.00001 -0.00010 -0.00003 0.00002 0.00006
78 6PY 0.00001 -0.00003 -0.00006 -0.00003 -0.00001
79 6PZ 0.00001 0.00001 0.00008 -0.00003 0.00003
80 7PX 0.00001 0.00000 0.00001 -0.00002 0.00000
81 7PY 0.00000 -0.00004 -0.00004 0.00001 0.00001
82 7PZ 0.00000 -0.00003 0.00004 0.00000 0.00004
83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
84 8D+1 0.00000 -0.00001 -0.00001 0.00001 0.00000
85 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
86 8D+2 0.00000 0.00002 0.00001 0.00000 -0.00001
87 8D-2 0.00000 -0.00001 0.00000 0.00001 0.00001
88 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 -0.00002 0.00000 -0.00001
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
91 9D+2 0.00000 0.00001 0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00001 0.00000 0.00000 -0.00001
93 4 H 1S -0.00012 0.00040 0.00016 0.00030 -0.00016
94 2S -0.00018 0.00072 0.00025 0.00046 -0.00037
95 3S -0.00004 0.00022 0.00001 0.00009 -0.00018
96 4S 0.00000 0.00000 -0.00001 -0.00001 -0.00001
97 5PX -0.00001 0.00004 0.00002 0.00002 -0.00002
98 5PY -0.00001 0.00000 -0.00002 0.00002 0.00000
99 5PZ -0.00001 0.00001 0.00003 0.00002 0.00001
100 6PX -0.00001 0.00010 0.00003 0.00002 -0.00006
101 6PY -0.00001 -0.00003 -0.00006 0.00003 -0.00001
102 6PZ -0.00001 0.00001 0.00008 0.00003 0.00003
103 7PX 0.00001 0.00000 -0.00001 -0.00002 0.00000
104 7PY 0.00000 -0.00004 -0.00004 -0.00001 0.00001
105 7PZ 0.00000 -0.00003 0.00004 0.00000 0.00004
106 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
107 8D+1 0.00000 0.00001 0.00001 0.00001 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
109 8D+2 0.00000 0.00002 0.00001 0.00000 -0.00001
110 8D-2 0.00000 0.00001 0.00000 0.00001 -0.00001
111 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00002 0.00000 0.00001
113 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
114 9D+2 0.00000 0.00001 0.00001 0.00000 0.00000
115 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00001
66 67 68 69 70
66 9D+1 0.00000
67 9D-1 0.00000 0.00004
68 9D+2 0.00000 0.00001 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00001
70 3 H 1S -0.00001 0.00062 0.00009 -0.00039 0.03625
71 2S -0.00001 0.00098 0.00007 -0.00060 0.05232
72 3S 0.00000 0.00030 0.00001 -0.00012 0.00949
73 4S 0.00000 0.00001 0.00001 0.00001 -0.00074
74 5PX 0.00000 -0.00007 -0.00001 0.00003 -0.00304
75 5PY 0.00000 0.00003 0.00002 -0.00002 0.00175
76 5PZ 0.00000 -0.00001 -0.00001 -0.00002 0.00142
77 6PX 0.00000 -0.00012 0.00000 0.00003 -0.00377
78 6PY 0.00000 0.00004 0.00004 -0.00004 0.00218
79 6PZ 0.00000 -0.00009 -0.00005 -0.00004 0.00184
80 7PX 0.00000 0.00002 0.00001 -0.00003 0.00237
81 7PY 0.00000 -0.00002 0.00001 0.00001 -0.00137
82 7PZ 0.00000 -0.00010 -0.00004 0.00000 -0.00139
83 8D 0 0.00000 -0.00002 0.00000 0.00000 -0.00042
84 8D+1 0.00000 0.00000 0.00001 0.00001 -0.00075
85 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00043
86 8D+2 0.00000 0.00001 0.00000 0.00000 0.00050
87 8D-2 0.00000 -0.00002 0.00000 0.00001 -0.00087
88 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00027
89 9D+1 0.00000 0.00003 0.00001 0.00000 0.00016
90 9D-1 0.00000 -0.00002 -0.00001 0.00000 -0.00009
91 9D+2 0.00000 0.00000 -0.00001 0.00001 -0.00032
92 9D-2 0.00000 0.00002 0.00000 0.00000 0.00055
93 4 H 1S 0.00001 0.00062 0.00009 0.00039 -0.00406
94 2S 0.00001 0.00098 0.00007 0.00060 -0.00926
95 3S 0.00000 0.00030 0.00001 0.00012 -0.00258
96 4S 0.00000 0.00001 0.00001 -0.00001 0.00035
97 5PX 0.00000 0.00007 0.00001 0.00003 0.00035
98 5PY 0.00000 0.00003 0.00002 0.00002 -0.00076
99 5PZ 0.00000 -0.00001 -0.00001 0.00002 -0.00064
100 6PX 0.00000 0.00012 0.00000 0.00003 0.00077
101 6PY 0.00000 0.00004 0.00004 0.00004 -0.00219
102 6PZ 0.00000 -0.00009 -0.00005 0.00004 -0.00224
103 7PX 0.00000 -0.00002 -0.00001 -0.00003 0.00090
104 7PY 0.00000 -0.00002 0.00001 -0.00001 -0.00060
105 7PZ 0.00000 -0.00010 -0.00004 0.00000 -0.00103
106 8D 0 0.00000 -0.00002 0.00000 0.00000 -0.00004
107 8D+1 0.00000 0.00000 -0.00001 0.00001 -0.00029
108 8D-1 0.00000 0.00000 0.00000 0.00001 -0.00030
109 8D+2 0.00000 0.00001 0.00000 0.00000 0.00018
110 8D-2 0.00000 0.00002 0.00000 0.00001 -0.00029
111 9D 0 0.00000 -0.00001 0.00000 0.00000 -0.00016
112 9D+1 0.00000 -0.00003 -0.00001 0.00000 -0.00054
113 9D-1 0.00000 -0.00002 -0.00001 0.00000 -0.00030
114 9D+2 0.00000 0.00000 -0.00001 -0.00001 0.00029
115 9D-2 0.00000 -0.00002 0.00000 0.00000 -0.00028
71 72 73 74 75
71 2S 0.07906
72 3S 0.01682 0.00541
73 4S -0.00093 -0.00003 0.00003
74 5PX -0.00435 -0.00079 0.00006 0.00027
75 5PY 0.00251 0.00046 -0.00003 -0.00013 0.00011
76 5PZ 0.00178 0.00004 -0.00006 -0.00011 0.00006
77 6PX -0.00605 -0.00159 0.00003 0.00035 -0.00015
78 6PY 0.00349 0.00092 -0.00002 -0.00015 0.00018
79 6PZ 0.00224 -0.00018 -0.00013 -0.00011 0.00006
80 7PX 0.00323 0.00041 -0.00007 -0.00018 0.00013
81 7PY -0.00187 -0.00024 0.00004 0.00013 -0.00003
82 7PZ -0.00244 -0.00093 -0.00004 0.00014 -0.00008
83 8D 0 -0.00070 -0.00021 0.00000 0.00004 -0.00002
84 8D+1 -0.00105 -0.00014 0.00003 0.00006 -0.00003
85 8D-1 0.00061 0.00008 -0.00001 -0.00003 0.00002
86 8D+2 0.00076 0.00017 -0.00001 -0.00005 0.00001
87 8D-2 -0.00132 -0.00029 0.00001 0.00007 -0.00005
88 9D 0 0.00028 -0.00005 -0.00002 -0.00002 0.00001
89 9D+1 0.00026 0.00014 0.00002 -0.00002 0.00001
90 9D-1 -0.00015 -0.00008 -0.00001 0.00001 -0.00001
91 9D+2 -0.00045 -0.00009 0.00000 0.00002 -0.00003
92 9D-2 0.00078 0.00015 -0.00001 -0.00005 0.00002
93 4 H 1S -0.00926 -0.00258 0.00035 -0.00035 -0.00076
94 2S -0.01502 -0.00162 0.00073 -0.00024 -0.00133
95 3S -0.00162 0.00179 0.00030 0.00001 -0.00029
96 4S 0.00073 0.00030 0.00000 -0.00002 0.00004
97 5PX 0.00024 -0.00001 0.00002 -0.00009 -0.00003
98 5PY -0.00133 -0.00029 0.00004 0.00003 -0.00004
99 5PZ -0.00138 -0.00058 -0.00001 0.00003 -0.00007
100 6PX 0.00146 0.00069 0.00005 -0.00015 -0.00004
101 6PY -0.00319 -0.00039 0.00010 0.00015 -0.00009
102 6PZ -0.00400 -0.00140 -0.00002 0.00016 -0.00019
103 7PX 0.00177 0.00057 -0.00002 -0.00003 0.00007
104 7PY -0.00069 -0.00001 0.00002 0.00008 0.00001
105 7PZ -0.00188 -0.00082 -0.00005 0.00012 -0.00006
106 8D 0 -0.00012 -0.00010 -0.00001 0.00001 0.00000
107 8D+1 -0.00053 -0.00017 0.00000 0.00001 -0.00003
108 8D-1 -0.00052 -0.00014 0.00001 0.00002 -0.00002
109 8D+2 0.00027 0.00007 0.00000 -0.00003 -0.00001
110 8D-2 -0.00045 -0.00006 0.00002 0.00001 -0.00003
111 9D 0 -0.00037 -0.00018 -0.00001 0.00001 -0.00002
112 9D+1 -0.00085 -0.00026 -0.00001 0.00005 -0.00004
113 9D-1 -0.00048 -0.00015 0.00000 0.00003 -0.00002
114 9D+2 0.00048 0.00010 -0.00001 -0.00002 0.00001
115 9D-2 -0.00036 -0.00007 0.00000 0.00003 0.00000
76 77 78 79 80
76 5PZ 0.00012
77 6PX -0.00006 0.00059
78 6PY 0.00004 -0.00019 0.00037
79 6PZ 0.00025 0.00000 0.00000 0.00062
80 7PX 0.00013 -0.00017 0.00016 0.00021 0.00019
81 7PY -0.00007 0.00016 0.00002 -0.00012 -0.00008
82 7PZ 0.00008 0.00030 -0.00017 0.00029 -0.00003
83 8D 0 0.00000 0.00007 -0.00004 0.00002 -0.00002
84 8D+1 -0.00005 0.00006 -0.00003 -0.00010 -0.00006
85 8D-1 0.00003 -0.00003 0.00003 0.00006 0.00004
86 8D+2 0.00002 -0.00007 0.00001 0.00002 0.00002
87 8D-2 -0.00003 0.00009 -0.00007 -0.00003 -0.00006
88 9D 0 0.00003 0.00000 0.00000 0.00007 0.00003
89 9D+1 -0.00003 -0.00005 0.00003 -0.00011 -0.00001
90 9D-1 0.00002 0.00003 -0.00002 0.00006 0.00000
91 9D+2 -0.00001 0.00002 -0.00005 0.00000 -0.00003
92 9D-2 0.00001 -0.00007 0.00002 0.00000 0.00003
93 4 H 1S -0.00064 -0.00077 -0.00219 -0.00224 -0.00090
94 2S -0.00138 -0.00146 -0.00319 -0.00400 -0.00177
95 3S -0.00058 -0.00069 -0.00039 -0.00140 -0.00057
96 4S -0.00001 -0.00005 0.00010 -0.00002 0.00002
97 5PX -0.00003 -0.00015 -0.00015 -0.00016 -0.00003
98 5PY -0.00007 0.00004 -0.00009 -0.00019 -0.00007
99 5PZ 0.00002 0.00009 -0.00019 0.00004 -0.00004
100 6PX -0.00009 -0.00037 -0.00013 -0.00031 -0.00007
101 6PY -0.00019 0.00013 -0.00010 -0.00044 -0.00019
102 6PZ 0.00004 0.00031 -0.00044 0.00021 -0.00012
103 7PX 0.00004 -0.00007 0.00019 0.00012 0.00008
104 7PY -0.00003 0.00010 0.00010 -0.00004 -0.00002
105 7PZ 0.00009 0.00027 -0.00013 0.00033 0.00000
106 8D 0 0.00002 0.00004 0.00000 0.00006 0.00001
107 8D+1 0.00000 0.00002 -0.00008 -0.00001 -0.00003
108 8D-1 -0.00001 0.00003 -0.00005 -0.00002 -0.00002
109 8D+2 0.00000 -0.00005 -0.00003 -0.00001 0.00000
110 8D-2 -0.00003 -0.00001 -0.00005 -0.00009 -0.00004
111 9D 0 0.00001 0.00003 -0.00005 0.00003 -0.00001
112 9D+1 0.00001 0.00008 -0.00007 0.00007 -0.00002
113 9D-1 0.00001 0.00005 -0.00004 0.00004 -0.00001
114 9D+2 0.00002 -0.00003 0.00001 0.00006 0.00002
115 9D-2 0.00000 0.00005 0.00001 0.00002 -0.00001
81 82 83 84 85
81 7PY 0.00009
82 7PZ 0.00001 0.00031
83 8D 0 0.00001 0.00005 0.00001
84 8D+1 0.00004 -0.00001 0.00000 0.00002
85 8D-1 -0.00002 0.00001 0.00000 -0.00001 0.00001
86 8D+2 -0.00003 -0.00003 -0.00001 -0.00001 0.00000
87 8D-2 0.00002 0.00004 0.00001 0.00002 -0.00001
88 9D 0 -0.00002 0.00003 0.00000 -0.00001 0.00001
89 9D+1 0.00000 -0.00009 -0.00001 0.00001 -0.00001
90 9D-1 0.00000 0.00005 0.00001 -0.00001 0.00000
91 9D+2 0.00000 0.00002 0.00000 0.00000 0.00000
92 9D-2 -0.00003 -0.00004 -0.00001 -0.00001 0.00000
93 4 H 1S -0.00060 -0.00103 -0.00004 0.00029 -0.00030
94 2S -0.00069 -0.00188 -0.00012 0.00053 -0.00052
95 3S -0.00001 -0.00082 -0.00010 0.00017 -0.00014
96 4S 0.00002 -0.00005 -0.00001 0.00000 0.00001
97 5PX -0.00008 -0.00012 -0.00001 0.00001 -0.00002
98 5PY 0.00001 -0.00006 0.00000 0.00003 -0.00002
99 5PZ -0.00003 0.00009 0.00002 0.00000 -0.00001
100 6PX -0.00010 -0.00027 -0.00004 0.00002 -0.00003
101 6PY 0.00010 -0.00013 0.00000 0.00008 -0.00005
102 6PZ -0.00004 0.00033 0.00006 0.00001 -0.00002
103 7PX 0.00002 0.00000 -0.00001 -0.00003 0.00002
104 7PY 0.00008 0.00001 0.00000 0.00002 0.00000
105 7PZ 0.00001 0.00031 0.00005 -0.00002 0.00001
106 8D 0 0.00000 0.00005 0.00001 -0.00001 0.00000
107 8D+1 -0.00002 0.00002 0.00001 0.00000 -0.00001
108 8D-1 0.00000 0.00001 0.00000 0.00001 -0.00001
109 8D+2 -0.00002 -0.00002 0.00000 0.00000 0.00000
110 8D-2 0.00000 -0.00003 0.00000 0.00001 -0.00001
111 9D 0 -0.00001 0.00004 0.00001 0.00000 0.00000
112 9D+1 0.00000 0.00009 0.00001 0.00000 0.00000
113 9D-1 0.00000 0.00005 0.00001 0.00000 0.00000
114 9D+2 -0.00001 0.00002 0.00000 -0.00001 0.00001
115 9D-2 0.00002 0.00003 0.00001 0.00000 0.00000
86 87 88 89 90
86 8D+2 0.00001
87 8D-2 -0.00001 0.00002
88 9D 0 0.00000 0.00000 0.00001
89 9D+1 0.00000 -0.00001 -0.00001 0.00003
90 9D-1 0.00000 0.00000 0.00001 -0.00002 0.00001
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
92 9D-2 0.00001 -0.00001 0.00000 0.00001 0.00000
93 4 H 1S 0.00018 0.00029 -0.00016 0.00054 -0.00030
94 2S 0.00027 0.00045 -0.00037 0.00085 -0.00048
95 3S 0.00007 0.00006 -0.00018 0.00026 -0.00015
96 4S 0.00000 -0.00002 -0.00001 0.00001 0.00000
97 5PX 0.00003 0.00001 -0.00001 0.00005 -0.00003
98 5PY -0.00001 0.00003 -0.00002 0.00004 -0.00002
99 5PZ 0.00000 0.00003 0.00001 -0.00001 0.00001
100 6PX 0.00005 -0.00001 -0.00003 0.00008 -0.00005
101 6PY -0.00003 0.00005 -0.00005 0.00007 -0.00004
102 6PZ -0.00001 0.00009 0.00003 -0.00007 0.00004
103 7PX 0.00000 -0.00004 0.00001 -0.00002 0.00001
104 7PY -0.00002 0.00000 -0.00001 0.00000 0.00000
105 7PZ -0.00002 0.00003 0.00004 -0.00009 0.00005
106 8D 0 0.00000 0.00000 0.00001 -0.00001 0.00001
107 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
109 8D+2 0.00001 0.00000 0.00000 0.00001 0.00000
110 8D-2 0.00000 0.00001 -0.00001 0.00002 -0.00001
111 9D 0 0.00000 0.00001 0.00000 -0.00001 0.00000
112 9D+1 -0.00001 0.00002 0.00001 -0.00003 0.00001
113 9D-1 0.00000 0.00001 0.00000 -0.00001 0.00001
114 9D+2 0.00000 -0.00001 0.00001 -0.00001 0.00001
115 9D-2 -0.00001 0.00000 0.00000 -0.00001 0.00001
91 92 93 94 95
91 9D+2 0.00001
92 9D-2 0.00000 0.00001
93 4 H 1S 0.00029 0.00028 0.03625
94 2S 0.00048 0.00036 0.05232 0.07906
95 3S 0.00010 0.00007 0.00949 0.01682 0.00541
96 4S -0.00001 0.00000 -0.00074 -0.00093 -0.00003
97 5PX 0.00002 0.00003 0.00304 0.00435 0.00079
98 5PY 0.00001 0.00000 0.00175 0.00251 0.00046
99 5PZ 0.00002 0.00000 0.00142 0.00178 0.00004
100 6PX 0.00003 0.00005 0.00377 0.00605 0.00159
101 6PY 0.00001 -0.00001 0.00218 0.00349 0.00092
102 6PZ 0.00006 -0.00002 0.00184 0.00224 -0.00018
103 7PX -0.00002 -0.00001 -0.00237 -0.00323 -0.00041
104 7PY -0.00001 -0.00002 -0.00137 -0.00187 -0.00024
105 7PZ 0.00002 -0.00003 -0.00139 -0.00244 -0.00093
106 8D 0 0.00000 -0.00001 -0.00042 -0.00070 -0.00021
107 8D+1 0.00001 0.00000 0.00075 0.00105 0.00014
108 8D-1 0.00001 0.00000 0.00043 0.00061 0.00008
109 8D+2 0.00000 0.00001 0.00050 0.00076 0.00017
110 8D-2 0.00001 0.00000 0.00087 0.00132 0.00029
111 9D 0 0.00001 0.00000 0.00027 0.00028 -0.00005
112 9D+1 0.00001 -0.00001 -0.00016 -0.00026 -0.00014
113 9D-1 0.00001 -0.00001 -0.00009 -0.00015 -0.00008
114 9D+2 0.00000 0.00000 -0.00032 -0.00045 -0.00009
115 9D-2 0.00000 -0.00001 -0.00055 -0.00078 -0.00015
96 97 98 99 100
96 4S 0.00003
97 5PX -0.00006 0.00027
98 5PY -0.00003 0.00013 0.00011
99 5PZ -0.00006 0.00011 0.00006 0.00012
100 6PX -0.00003 0.00035 0.00015 0.00006 0.00059
101 6PY -0.00002 0.00015 0.00018 0.00004 0.00019
102 6PZ -0.00013 0.00011 0.00006 0.00025 0.00000
103 7PX 0.00007 -0.00018 -0.00013 -0.00013 -0.00017
104 7PY 0.00004 -0.00013 -0.00003 -0.00007 -0.00016
105 7PZ -0.00004 -0.00014 -0.00008 0.00008 -0.00030
106 8D 0 0.00000 -0.00004 -0.00002 0.00000 -0.00007
107 8D+1 -0.00003 0.00006 0.00003 0.00005 0.00006
108 8D-1 -0.00001 0.00003 0.00002 0.00003 0.00003
109 8D+2 -0.00001 0.00005 0.00001 0.00002 0.00007
110 8D-2 -0.00001 0.00007 0.00005 0.00003 0.00009
111 9D 0 -0.00002 0.00002 0.00001 0.00003 0.00000
112 9D+1 -0.00002 -0.00002 -0.00001 0.00003 -0.00005
113 9D-1 -0.00001 -0.00001 -0.00001 0.00002 -0.00003
114 9D+2 0.00000 -0.00002 -0.00003 -0.00001 -0.00002
115 9D-2 0.00001 -0.00005 -0.00002 -0.00001 -0.00007
101 102 103 104 105
101 6PY 0.00037
102 6PZ 0.00000 0.00062
103 7PX -0.00016 -0.00021 0.00019
104 7PY 0.00002 -0.00012 0.00008 0.00009
105 7PZ -0.00017 0.00029 0.00003 0.00001 0.00031
106 8D 0 -0.00004 0.00002 0.00002 0.00001 0.00005
107 8D+1 0.00003 0.00010 -0.00006 -0.00004 0.00001
108 8D-1 0.00003 0.00006 -0.00004 -0.00002 0.00001
109 8D+2 0.00001 0.00002 -0.00002 -0.00003 -0.00003
110 8D-2 0.00007 0.00003 -0.00006 -0.00002 -0.00004
111 9D 0 0.00000 0.00007 -0.00003 -0.00002 0.00003
112 9D+1 -0.00003 0.00011 -0.00001 0.00000 0.00009
113 9D-1 -0.00002 0.00006 0.00000 0.00000 0.00005
114 9D+2 -0.00005 0.00000 0.00003 0.00000 0.00002
115 9D-2 -0.00002 0.00000 0.00003 0.00003 0.00004
106 107 108 109 110
106 8D 0 0.00001
107 8D+1 0.00000 0.00002
108 8D-1 0.00000 0.00001 0.00001
109 8D+2 -0.00001 0.00001 0.00000 0.00001
110 8D-2 -0.00001 0.00002 0.00001 0.00001 0.00002
111 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
112 9D+1 0.00001 0.00001 0.00001 0.00000 -0.00001
113 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
115 9D-2 0.00001 -0.00001 0.00000 -0.00001 -0.00001
111 112 113 114 115
111 9D 0 0.00001
112 9D+1 0.00001 0.00003
113 9D-1 0.00001 0.00002 0.00001
114 9D+2 0.00000 0.00000 0.00000 0.00001
115 9D-2 0.00000 0.00001 0.00000 0.00000 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 1.98937
2 2S -0.02112 0.46997
3 3S 0.01856 0.08858 0.03301
4 4S -0.02059 0.29415 0.04753 0.33756
5 5S -0.00129 0.02526 0.00352 0.05240 0.01559
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
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94 2S 0.00000 0.00000 -0.00003 0.00041 -0.00117
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93 4 H 1S -0.00117 -0.00079 0.00008 0.00001 0.00000
94 2S -0.00654 -0.00123 0.00044 0.00004 0.00000
95 3S -0.00123 0.00222 0.00035 0.00000 0.00000
96 4S 0.00044 0.00035 0.00001 0.00000 0.00000
97 5PX 0.00004 0.00000 0.00000 0.00000 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 6PX 0.00096 0.00038 0.00001 0.00005 0.00000
101 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
103 7PX 0.00201 0.00069 -0.00001 0.00000 0.00000
104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 8D 0 0.00001 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00005 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00017 0.00004 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00038 0.00003 0.00000 0.00001 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 5PZ 0.00025
77 6PX 0.00000 0.00118
78 6PY 0.00000 0.00000 0.00074
79 6PZ 0.00031 0.00000 0.00000 0.00124
80 7PX 0.00000 -0.00020 0.00000 0.00000 0.00037
81 7PY 0.00000 0.00000 0.00002 0.00000 0.00000
82 7PZ 0.00003 0.00000 0.00000 0.00035 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
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91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 4 H 1S 0.00000 0.00021 0.00000 0.00000 0.00050
94 2S 0.00000 0.00096 0.00000 0.00000 0.00201
95 3S 0.00000 0.00038 0.00000 0.00000 0.00069
96 4S 0.00000 0.00001 0.00000 0.00000 -0.00001
97 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
98 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 6PX 0.00000 0.00031 0.00000 0.00000 0.00002
101 6PY 0.00000 0.00000 -0.00003 0.00000 0.00000
102 6PZ 0.00000 0.00000 0.00000 0.00007 0.00000
103 7PX 0.00000 0.00002 0.00000 0.00000 0.00000
104 7PY 0.00000 0.00000 0.00006 0.00000 0.00000
105 7PZ 0.00001 0.00000 0.00000 0.00018 0.00000
106 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
111 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00006 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00001 0.00000 0.00000 0.00001
115 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
81 82 83 84 85
81 7PY 0.00019
82 7PZ 0.00000 0.00062
83 8D 0 0.00000 0.00000 0.00002
84 8D+1 0.00000 0.00000 0.00000 0.00005
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
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
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92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
93 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
94 2S 0.00000 0.00000 0.00001 0.00000 0.00000
95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
100 6PX 0.00000 0.00000 0.00001 0.00000 0.00000
101 6PY 0.00006 0.00000 0.00000 0.00000 0.00000
102 6PZ 0.00000 0.00018 0.00000 0.00000 0.00000
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 7PY 0.00010 0.00000 0.00000 0.00000 0.00000
105 7PZ 0.00000 0.00038 0.00000 0.00000 0.00000
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108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00006 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00002 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 8D+2 0.00002
87 8D-2 0.00000 0.00005
88 9D 0 0.00000 0.00000 0.00002
89 9D+1 0.00000 0.00000 0.00000 0.00006
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
93 4 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000
94 2S 0.00005 0.00000 0.00017 0.00000 0.00000
95 3S 0.00000 0.00000 0.00004 0.00000 0.00000
96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 6PX 0.00001 0.00000 0.00001 0.00000 0.00000
101 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
102 6PZ 0.00000 0.00000 0.00000 0.00006 0.00000
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 7PZ 0.00000 0.00000 0.00000 0.00006 0.00000
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00002 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 9D+2 0.00002
92 9D-2 0.00000 0.00002
93 4 H 1S 0.00017 0.00000 0.07250
94 2S 0.00038 0.00000 0.07391 0.15812
95 3S 0.00003 0.00000 0.00709 0.02654 0.01082
96 4S 0.00000 0.00000 -0.00021 -0.00069 -0.00004
97 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 6PX 0.00001 0.00000 0.00000 0.00000 0.00000
101 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
103 7PX 0.00001 0.00000 0.00000 0.00000 0.00000
104 7PY 0.00000 0.00002 0.00000 0.00000 0.00000
105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
96 97 98 99 100
96 4S 0.00007
97 5PX 0.00000 0.00054
98 5PY 0.00000 0.00000 0.00022
99 5PZ 0.00000 0.00000 0.00000 0.00025
100 6PX 0.00000 0.00043 0.00000 0.00000 0.00118
101 6PY 0.00000 0.00000 0.00022 0.00000 0.00000
102 6PZ 0.00000 0.00000 0.00000 0.00031 0.00000
103 7PX 0.00000 -0.00007 0.00000 0.00000 -0.00020
104 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
105 7PZ 0.00000 0.00000 0.00000 0.00003 0.00000
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 6PY 0.00074
102 6PZ 0.00000 0.00124
103 7PX 0.00000 0.00000 0.00037
104 7PY 0.00002 0.00000 0.00000 0.00019
105 7PZ 0.00000 0.00035 0.00000 0.00000 0.00062
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 8D 0 0.00002
107 8D+1 0.00000 0.00005
108 8D-1 0.00000 0.00000 0.00002
109 8D+2 0.00000 0.00000 0.00000 0.00002
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00005
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
111 112 113 114 115
111 9D 0 0.00002
112 9D+1 0.00000 0.00006
113 9D-1 0.00000 0.00000 0.00002
114 9D+2 0.00000 0.00000 0.00000 0.00002
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96316 0.98158 0.98158 0.00000
2 2S 0.91606 0.45803 0.45803 0.00000
3 3S 0.19694 0.09847 0.09847 0.00000
4 4S 0.61004 0.30502 0.30502 0.00000
5 5S 0.05024 0.02512 0.02512 0.00000
6 6PX 0.29689 0.14845 0.14845 0.00000
7 6PY 0.29689 0.14845 0.14845 0.00000
8 6PZ 0.39033 0.19516 0.19516 0.00000
9 7PX 0.54633 0.27316 0.27316 0.00000
10 7PY 0.54633 0.27316 0.27316 0.00000
11 7PZ 0.70964 0.35482 0.35482 0.00000
12 8PX 0.27443 0.13721 0.13721 0.00000
13 8PY 0.27443 0.13721 0.13721 0.00000
14 8PZ 0.43880 0.21940 0.21940 0.00000
15 9PX 0.00647 0.00324 0.00324 0.00000
16 9PY 0.00647 0.00324 0.00324 0.00000
17 9PZ 0.02900 0.01450 0.01450 0.00000
18 10D 0 0.00027 0.00013 0.00013 0.00000
19 10D+1 0.00189 0.00095 0.00095 0.00000
20 10D-1 0.00189 0.00095 0.00095 0.00000
21 10D+2 0.00134 0.00067 0.00067 0.00000
22 10D-2 0.00134 0.00067 0.00067 0.00000
23 11D 0 0.00130 0.00065 0.00065 0.00000
24 11D+1 0.00865 0.00432 0.00432 0.00000
25 11D-1 0.00865 0.00432 0.00432 0.00000
26 11D+2 0.00456 0.00228 0.00228 0.00000
27 11D-2 0.00456 0.00228 0.00228 0.00000
28 12D 0 0.00024 0.00012 0.00012 0.00000
29 12D+1 0.00231 0.00116 0.00116 0.00000
30 12D-1 0.00231 0.00116 0.00116 0.00000
31 12D+2 0.00155 0.00078 0.00078 0.00000
32 12D-2 0.00155 0.00078 0.00078 0.00000
33 13F 0 0.00043 0.00022 0.00022 0.00000
34 13F+1 0.00005 0.00002 0.00002 0.00000
35 13F-1 0.00005 0.00002 0.00002 0.00000
36 13F+2 -0.00004 -0.00002 -0.00002 0.00000
37 13F-2 -0.00004 -0.00002 -0.00002 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00039 0.00019 0.00019 0.00000
40 14F 0 0.00013 0.00007 0.00007 0.00000
41 14F+1 -0.00005 -0.00003 -0.00003 0.00000
42 14F-1 -0.00005 -0.00003 -0.00003 0.00000
43 14F+2 0.00070 0.00035 0.00035 0.00000
44 14F-2 0.00070 0.00035 0.00035 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00006 0.00003 0.00003 0.00000
47 2 H 1S 0.26010 0.13005 0.13005 0.00000
48 2S 0.43039 0.21520 0.21520 0.00000
49 3S 0.02109 0.01055 0.01055 0.00000
50 4S -0.00194 -0.00097 -0.00097 0.00000
51 5PX 0.00160 0.00080 0.00080 0.00000
52 5PY 0.00893 0.00447 0.00447 0.00000
53 5PZ 0.00415 0.00208 0.00208 0.00000
54 6PX 0.01259 0.00630 0.00630 0.00000
55 6PY 0.00680 0.00340 0.00340 0.00000
56 6PZ 0.02062 0.01031 0.01031 0.00000
57 7PX 0.00639 0.00319 0.00319 0.00000
58 7PY 0.00117 0.00059 0.00059 0.00000
59 7PZ 0.01631 0.00816 0.00816 0.00000
60 8D 0 0.00071 0.00035 0.00035 0.00000
61 8D+1 0.00010 0.00005 0.00005 0.00000
62 8D-1 0.00168 0.00084 0.00084 0.00000
63 8D+2 0.00099 0.00050 0.00050 0.00000
64 8D-2 0.00086 0.00043 0.00043 0.00000
65 9D 0 0.00159 0.00079 0.00079 0.00000
66 9D+1 -0.00001 -0.00001 -0.00001 0.00000
67 9D-1 0.00408 0.00204 0.00204 0.00000
68 9D+2 -0.00036 -0.00018 -0.00018 0.00000
69 9D-2 0.00308 0.00154 0.00154 0.00000
70 3 H 1S 0.26010 0.13005 0.13005 0.00000
71 2S 0.43039 0.21520 0.21520 0.00000
72 3S 0.02109 0.01055 0.01055 0.00000
73 4S -0.00194 -0.00097 -0.00097 0.00000
74 5PX 0.00710 0.00355 0.00355 0.00000
75 5PY 0.00343 0.00172 0.00172 0.00000
76 5PZ 0.00415 0.00208 0.00208 0.00000
77 6PX 0.00824 0.00412 0.00412 0.00000
78 6PY 0.01114 0.00557 0.00557 0.00000
79 6PZ 0.02062 0.01031 0.01031 0.00000
80 7PX 0.00248 0.00124 0.00124 0.00000
81 7PY 0.00508 0.00254 0.00254 0.00000
82 7PZ 0.01631 0.00816 0.00816 0.00000
83 8D 0 0.00071 0.00035 0.00035 0.00000
84 8D+1 0.00129 0.00064 0.00064 0.00000
85 8D-1 0.00050 0.00025 0.00025 0.00000
86 8D+2 0.00089 0.00045 0.00045 0.00000
87 8D-2 0.00096 0.00048 0.00048 0.00000
88 9D 0 0.00159 0.00079 0.00079 0.00000
89 9D+1 0.00306 0.00153 0.00153 0.00000
90 9D-1 0.00101 0.00051 0.00051 0.00000
91 9D+2 0.00222 0.00111 0.00111 0.00000
92 9D-2 0.00050 0.00025 0.00025 0.00000
93 4 H 1S 0.26010 0.13005 0.13005 0.00000
94 2S 0.43039 0.21520 0.21520 0.00000
95 3S 0.02109 0.01055 0.01055 0.00000
96 4S -0.00194 -0.00097 -0.00097 0.00000
97 5PX 0.00710 0.00355 0.00355 0.00000
98 5PY 0.00343 0.00172 0.00172 0.00000
99 5PZ 0.00415 0.00208 0.00208 0.00000
100 6PX 0.00824 0.00412 0.00412 0.00000
101 6PY 0.01114 0.00557 0.00557 0.00000
102 6PZ 0.02062 0.01031 0.01031 0.00000
103 7PX 0.00248 0.00124 0.00124 0.00000
104 7PY 0.00508 0.00254 0.00254 0.00000
105 7PZ 0.01631 0.00816 0.00816 0.00000
106 8D 0 0.00071 0.00035 0.00035 0.00000
107 8D+1 0.00129 0.00064 0.00064 0.00000
108 8D-1 0.00050 0.00025 0.00025 0.00000
109 8D+2 0.00089 0.00045 0.00045 0.00000
110 8D-2 0.00096 0.00048 0.00048 0.00000
111 9D 0 0.00159 0.00079 0.00079 0.00000
112 9D+1 0.00306 0.00153 0.00153 0.00000
113 9D-1 0.00101 0.00051 0.00051 0.00000
114 9D+2 0.00222 0.00111 0.00111 0.00000
115 9D-2 0.00050 0.00025 0.00025 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.607925 0.329759 0.329759 0.329759
2 H 0.329759 0.462483 0.004345 0.004345
3 H 0.329759 0.004345 0.462483 0.004345
4 H 0.329759 0.004345 0.004345 0.462483
Atomic-Atomic Spin Densities.
1 2 3 4
1 N 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N -0.597203 0.000000
2 H 0.199068 0.000000
3 H 0.199068 0.000000
4 H 0.199068 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 26.7419
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.6758 Tot= 1.6758
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.2770 YY= -6.2770 ZZ= -9.2030
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.9754 YY= 0.9754 ZZ= -1.9507
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.9527 ZZZ= -1.4207 XYY= 0.0000
XXY= -0.9527 XXZ= -0.9363 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.9363 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.0806 YYYY= -10.0806 ZZZZ= -12.2739 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3758 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.3602 XXZZ= -3.8460 YYZZ= -3.8460
XXYZ= 0.3758 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.190567219859D+01 E-N=-1.556231675332D+02 KE= 5.611043670088D+01
Symmetry A' KE= 5.350483280249D+01
Symmetry A" KE= 2.605603898390D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.544389 22.117671
2 (A1)--O -1.142143 1.780978
3 (E)--O -0.624708 1.302802
4 (E)--O -0.624708 1.302802
5 (A1)--O -0.433120 1.550966
6 (A1)--V 0.029347 0.076315
7 (E)--V 0.048743 0.065635
8 (E)--V 0.048743 0.065635
9 (A1)--V 0.117757 0.189683
10 (A1)--V 0.152346 0.337106
11 (E)--V 0.162512 0.202301
12 (E)--V 0.162512 0.202301
13 (E)--V 0.221100 0.382636
14 (E)--V 0.221100 0.382636
15 (E)--V 0.234622 0.257732
16 (E)--V 0.234622 0.257732
17 (A1)--V 0.253961 0.314924
18 (A2)--V 0.356250 0.368132
19 (A1)--V 0.357140 0.589945
20 (E)--V 0.370566 0.405827
21 (E)--V 0.370566 0.405827
22 (A1)--V 0.427623 0.828495
23 (E)--V 0.460400 0.861637
24 (E)--V 0.460400 0.861637
25 (E)--V 0.486446 0.633248
26 (E)--V 0.486446 0.633248
27 (A1)--V 0.566051 0.647629
28 (E)--V 0.600143 0.707266
29 (E)--V 0.600143 0.707266
30 (A1)--V 0.749291 1.158296
31 (E)--V 0.783610 1.112040
32 (E)--V 0.783610 1.112040
33 (A1)--V 0.810858 0.967673
34 (A1)--V 0.877826 1.532249
35 (A2)--V 0.903915 0.974912
36 (E)--V 0.915518 1.167869
37 (E)--V 0.915518 1.167869
38 (E)--V 0.974472 1.263608
39 (E)--V 0.974472 1.263608
40 (A1)--V 1.034375 1.551285
41 (E)--V 1.036744 1.218916
42 (E)--V 1.036744 1.218916
43 (A2)--V 1.081583 1.114811
44 (E)--V 1.102530 1.304763
45 (E)--V 1.102530 1.304763
46 (E)--V 1.143117 1.233667
47 (E)--V 1.143117 1.233667
48 (A1)--V 1.185503 1.389886
49 (E)--V 1.220108 1.331881
50 (E)--V 1.220108 1.331881
51 (A1)--V 1.327295 1.630604
52 (E)--V 1.355195 1.596188
53 (E)--V 1.355195 1.596188
54 (A1)--V 1.616200 1.977382
55 (E)--V 1.760338 2.066565
56 (E)--V 1.760338 2.066565
57 (A2)--V 1.767446 1.971333
58 (E)--V 1.861322 2.058192
59 (E)--V 1.861322 2.058192
60 (A1)--V 1.863582 2.516021
61 (A1)--V 1.999080 2.148316
62 (E)--V 2.035792 2.809885
63 (E)--V 2.035792 2.809885
64 (E)--V 2.047257 2.283686
65 (E)--V 2.047257 2.283686
66 (A1)--V 2.287498 3.364840
67 (A2)--V 2.327711 2.411176
68 (E)--V 2.372916 2.885928
69 (E)--V 2.372916 2.885928
70 (E)--V 2.437574 2.839670
71 (E)--V 2.437574 2.839670
72 (A1)--V 2.462475 3.544695
73 (A1)--V 3.362495 4.586841
74 (E)--V 3.547189 4.611015
75 (E)--V 3.547189 4.611015
76 (E)--V 3.972041 4.315834
77 (E)--V 3.972041 4.315834
78 (A1)--V 4.048625 7.033567
79 (E)--V 4.126809 4.524253
80 (E)--V 4.126809 4.524253
81 (A2)--V 4.201705 4.686870
82 (A2)--V 4.233480 4.635074
83 (E)--V 4.259677 5.129688
84 (E)--V 4.259677 5.129688
85 (A1)--V 4.300100 4.720500
86 (E)--V 4.350316 5.446458
87 (E)--V 4.350316 5.446458
88 (A1)--V 4.475178 5.037423
89 (E)--V 4.541672 6.367073
90 (E)--V 4.541672 6.367073
91 (A1)--V 4.684412 5.878160
92 (E)--V 4.724671 5.418048
93 (E)--V 4.724671 5.418048
94 (E)--V 4.944324 5.388391
95 (E)--V 4.944324 5.388391
96 (A2)--V 4.990247 5.372550
97 (E)--V 5.047110 5.879994
98 (E)--V 5.047110 5.879994
99 (A1)--V 5.097403 6.455499
100 (A1)--V 5.265715 6.629108
101 (E)--V 5.695174 7.349871
102 (E)--V 5.695174 7.349871
103 (A1)--V 5.697972 6.991755
104 (E)--V 5.879428 7.546389
105 (E)--V 5.879428 7.546389
106 (A1)--V 6.014620 8.062792
107 (E)--V 6.348290 7.104140
108 (E)--V 6.348290 7.104140
109 (A2)--V 6.363629 7.107774
110 (A1)--V 6.588138 7.785028
111 (E)--V 6.920455 8.159508
112 (E)--V 6.920455 8.159508
113 (E)--V 7.678487 9.344682
114 (E)--V 7.678487 9.344682
115 (A1)--V 17.058200 41.482175
Total kinetic energy from orbitals= 5.611043670088D+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
4 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 7.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H3N1\LOOS\05-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.
01719433,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.0
1719433,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\H
F=-56.2197601\MP2=-56.460425\MP3=-56.4708477\PUHF=-56.2197601\PMP2-0=-
56.460425\MP4SDQ=-56.4722843\CCSD=-56.4721069\CCSD(T)=-56.480512\RMSD=
2.049e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS,
WHEN HE HAS SUFFERED LONG AND WANDERED FAR.
-- HOMER
Job cpu time: 0 days 2 hours 0 minutes 26.5 seconds.
File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 08:38:01 2019.
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