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376a7d1e9b
srDFT_G2/G09/Mixed_core/Molecules/vtz/NH3.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +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/41552/Gau-193045.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193046.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 04:22:16 2019, MaxMem= 0 cpu: 0.0
(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 Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 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 Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 50 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 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.227743117972
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.227743117972
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.227743117972
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.227743117972
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.227743117972
0.1093000000D+01 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 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 12 S 1 bf 32 - 32 0.000000000000 1.765963069361 -0.531400608601
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.765963069361 -0.531400608601
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.765963069361 -0.531400608601
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.765963069361 -0.531400608601
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.765963069361 -0.531400608601
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 45 - 45 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 18 S 1 bf 46 - 46 1.529368880212 -0.882981534680 -0.531400608601
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 47 - 47 1.529368880212 -0.882981534680 -0.531400608601
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 48 - 50 1.529368880212 -0.882981534680 -0.531400608601
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 51 - 53 1.529368880212 -0.882981534680 -0.531400608601
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 22 D 1 bf 54 - 58 1.529368880212 -0.882981534680 -0.531400608601
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 23 S 3 bf 59 - 59 -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 24 S 1 bf 60 - 60 -1.529368880212 -0.882981534680 -0.531400608601
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 25 S 1 bf 61 - 61 -1.529368880212 -0.882981534680 -0.531400608601
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 26 P 1 bf 62 - 64 -1.529368880212 -0.882981534680 -0.531400608601
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 65 - 67 -1.529368880212 -0.882981534680 -0.531400608601
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 28 D 1 bf 68 - 72 -1.529368880212 -0.882981534680 -0.531400608601
0.1057000000D+01 0.1000000000D+01
There are 50 symmetry adapted cartesian basis functions of A' symmetry.
There are 30 symmetry adapted cartesian basis functions of A" symmetry.
There are 44 symmetry adapted basis functions of A' symmetry.
There are 28 symmetry adapted basis functions of A" symmetry.
72 basis functions, 103 primitive gaussians, 80 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 Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 72 RedAO= T EigKep= 1.97D-03 NBF= 44 28
NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28
Leave Link 302 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -56.3522950423307
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E)
(E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E)
(E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
(E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E)
(A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5481904.
IVT= 39034 IEndB= 39034 NGot= 33554432 MDV= 30040107
LenX= 30040107 LenY= 30033266
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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -56.1051772625902
DIIS: error= 5.02D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -56.1051772625902 IErMin= 1 ErrMin= 5.02D-02
ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01
IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.457 Goal= None Shift= 0.000
GapD= 0.457 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.55D-03 MaxDP=1.04D-01 OVMax= 1.36D-01
Cycle 2 Pass 1 IDiag 1:
E= -56.1842169900894 Delta-E= -0.079039727499 Rises=F Damp=F
DIIS: error= 3.04D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -56.1842169900894 IErMin= 2 ErrMin= 3.04D-02
ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 1.99D-01
IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01
Coeff-Com: 0.290D+00 0.710D+00
Coeff-En: 0.533D-01 0.947D+00
Coeff: 0.218D+00 0.782D+00
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=1.68D-03 MaxDP=5.60D-02 DE=-7.90D-02 OVMax= 6.47D-02
Cycle 3 Pass 1 IDiag 1:
E= -56.2155660356145 Delta-E= -0.031349045525 Rises=F Damp=F
DIIS: error= 6.92D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -56.2155660356145 IErMin= 3 ErrMin= 6.92D-03
ErrMax= 6.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 4.41D-02
IDIUse=3 WtCom= 9.31D-01 WtEn= 6.92D-02
Coeff-Com: -0.320D-01 0.147D+00 0.885D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.298D-01 0.137D+00 0.893D+00
Gap= 0.564 Goal= None Shift= 0.000
RMSDP=2.81D-04 MaxDP=6.47D-03 DE=-3.13D-02 OVMax= 1.25D-02
Cycle 4 Pass 1 IDiag 1:
E= -56.2173377546955 Delta-E= -0.001771719081 Rises=F Damp=F
DIIS: error= 4.80D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -56.2173377546955 IErMin= 4 ErrMin= 4.80D-04
ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.30D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03
Coeff-Com: 0.823D-02-0.590D-01-0.272D+00 0.132D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.819D-02-0.587D-01-0.270D+00 0.132D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=8.00D-05 MaxDP=1.90D-03 DE=-1.77D-03 OVMax= 2.72D-03
Cycle 5 Pass 1 IDiag 1:
E= -56.2173585717717 Delta-E= -0.000020817076 Rises=F Damp=F
DIIS: error= 8.88D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -56.2173585717717 IErMin= 5 ErrMin= 8.88D-05
ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.08D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01
Coeff: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=2.48D-05 MaxDP=5.33D-04 DE=-2.08D-05 OVMax= 8.00D-04
Cycle 6 Pass 1 IDiag 1:
E= -56.2173595401839 Delta-E= -0.000000968412 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -56.2173595401839 IErMin= 6 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 3.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01
Coeff: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=5.16D-06 MaxDP=1.11D-04 DE=-9.68D-07 OVMax= 1.55D-04
Cycle 7 Pass 1 IDiag 1:
E= -56.2173595654557 Delta-E= -0.000000025272 Rises=F Damp=F
DIIS: error= 3.16D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -56.2173595654557 IErMin= 7 ErrMin= 3.16D-06
ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 5.90D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00
Coeff-Com: 0.131D+01
Coeff: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00
Coeff: 0.131D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=8.76D-07 MaxDP=1.80D-05 DE=-2.53D-08 OVMax= 3.30D-05
Cycle 8 Pass 1 IDiag 1:
E= -56.2173595669032 Delta-E= -0.000000001448 Rises=F Damp=F
DIIS: error= 1.04D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -56.2173595669032 IErMin= 8 ErrMin= 1.04D-06
ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 3.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01
Coeff-Com: -0.268D+00 0.131D+01
Coeff: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01
Coeff: -0.268D+00 0.131D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=2.09D-07 MaxDP=3.83D-06 DE=-1.45D-09 OVMax= 1.11D-05
Cycle 9 Pass 1 IDiag 1:
E= -56.2173595670196 Delta-E= -0.000000000116 Rises=F Damp=F
DIIS: error= 1.17D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -56.2173595670196 IErMin= 9 ErrMin= 1.17D-07
ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 3.23D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01
Coeff-Com: 0.214D-01-0.320D+00 0.128D+01
Coeff: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01
Coeff: 0.214D-01-0.320D+00 0.128D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=3.91D-08 MaxDP=1.16D-06 DE=-1.16D-10 OVMax= 9.71D-07
Cycle 10 Pass 1 IDiag 1:
E= -56.2173595670211 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.91D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -56.2173595670211 IErMin=10 ErrMin= 1.91D-08
ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 7.23D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02
Coeff-Com: -0.797D-03 0.485D-01-0.316D+00 0.127D+01
Coeff: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02
Coeff: -0.797D-03 0.485D-01-0.316D+00 0.127D+01
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=3.38D-09 MaxDP=6.40D-08 DE=-1.52D-12 OVMax= 1.26D-07
SCF Done: E(ROHF) = -56.2173595670 A.U. after 10 cycles
NFock= 10 Conv=0.34D-08 -V/T= 2.0014
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.613863559789D+01 PE=-1.556978791904D+02 EE= 3.143621182690D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 04:22:18 2019, MaxMem= 33554432 cpu: 0.6
(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= 1.03D-01 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 2.70D-05
Largest valence mixing into a core orbital is 1.78D-04
Largest core mixing into a valence orbital is 2.70D-05
Range of M.O.s used for correlation: 2 72
NBasis= 72 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 71 NOA= 4 NOB= 4 NVA= 67 NVB= 67
Singles contribution to E2= -0.1507211673D-15
Leave Link 801 at Wed Mar 27 04:22:19 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33234012
LASXX= 340636 LTotXX= 340636 LenRXX= 698140
LTotAB= 357504 MaxLAS= 685008 LenRXY= 0
NonZer= 1038776 LenScr= 2162688 LnRSAI= 685008
LnScr1= 1441792 LExtra= 0 Total= 4987628
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33234012
LASXX= 340636 LTotXX= 340636 LenRXX= 659048
LTotAB= 318412 MaxLAS= 685008 LenRXY= 0
NonZer= 999684 LenScr= 2162688 LnRSAI= 685008
LnScr1= 1441792 LExtra= 0 Total= 4948536
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
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 = 0.7596312658D-02 E2= -0.2603301261D-01
alpha-beta T2 = 0.4955092957D-01 E2= -0.1834896484D+00
beta-beta T2 = 0.7596312658D-02 E2= -0.2603301261D-01
ANorm= 0.1031864116D+01
E2 = -0.2355556737D+00 EUMP2 = -0.56452915240683D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.56217359567D+02 E(PMP2)= -0.56452915241D+02
Leave Link 804 at Wed Mar 27 04:22:20 2019, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=5416782.
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= 2628 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)= 0.15553492D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.1494418D-02 conv= 1.00D-05.
RLE energy= -0.2313365495
E3= -0.11257420D-01 EROMP3= -0.56464172660D+02
E4(SDQ)= -0.14497552D-02 ROMP4(SDQ)= -0.56465622416D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.23125960 E(Corr)= -56.448619168
NORM(A)= 0.10305336D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7527421D-01 conv= 1.00D-05.
RLE energy= -0.2331725361
DE(Corr)= -0.24224526 E(CORR)= -56.459604831 Delta=-1.10D-02
NORM(A)= 0.10310516D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5262381D-01 conv= 1.00D-05.
RLE energy= -0.2434325115
DE(Corr)= -0.24302075 E(CORR)= -56.460380314 Delta=-7.75D-04
NORM(A)= 0.10346906D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.4214510D-02 conv= 1.00D-05.
RLE energy= -0.2476468108
DE(Corr)= -0.24631871 E(CORR)= -56.463678274 Delta=-3.30D-03
NORM(A)= 0.10367246D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.9826134D-03 conv= 1.00D-05.
RLE energy= -0.2484179187
DE(Corr)= -0.24794482 E(CORR)= -56.465304382 Delta=-1.63D-03
NORM(A)= 0.10371176D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.2373878D-03 conv= 1.00D-05.
RLE energy= -0.2481097104
DE(Corr)= -0.24821440 E(CORR)= -56.465573965 Delta=-2.70D-04
NORM(A)= 0.10369775D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.4129397D-04 conv= 1.00D-05.
RLE energy= -0.2481086862
DE(Corr)= -0.24810883 E(CORR)= -56.465468395 Delta= 1.06D-04
NORM(A)= 0.10369776D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.1505631D-05 conv= 1.00D-05.
RLE energy= -0.2481093850
DE(Corr)= -0.24810921 E(CORR)= -56.465468776 Delta=-3.80D-07
NORM(A)= 0.10369785D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.2124983D-05 conv= 1.00D-05.
RLE energy= -0.2481092141
DE(Corr)= -0.24810903 E(CORR)= -56.465468602 Delta= 1.74D-07
NORM(A)= 0.10369788D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.2014775D-06 conv= 1.00D-05.
RLE energy= -0.2481091708
DE(Corr)= -0.24810918 E(CORR)= -56.465468748 Delta=-1.46D-07
NORM(A)= 0.10369788D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.9941068D-06 conv= 1.00D-05.
RLE energy= -0.2481092016
DE(Corr)= -0.24810918 E(CORR)= -56.465468752 Delta=-3.54D-09
NORM(A)= 0.10369788D+01
CI/CC converged in 11 iterations to DelEn=-3.54D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05
Largest amplitude= 3.57D-02
Time for triples= 21.96 seconds.
T4(CCSD)= -0.78885777D-02
T5(CCSD)= 0.18142477D-03
CCSD(T)= -0.56473175905D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 04:24:23 2019, MaxMem= 33554432 cpu: 28.4
(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) (E) (E) (A1) (A1) (E) (E) (E) (E)
(A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E)
(E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E)
(E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E)
(E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1)
(E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E)
(A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988
Alpha virt. eigenvalues -- 0.13635 0.21676 0.21676 0.47625 0.47625
Alpha virt. eigenvalues -- 0.59452 0.64141 0.70612 0.70612 0.75530
Alpha virt. eigenvalues -- 0.75530 0.78306 1.12678 1.13771 1.21487
Alpha virt. eigenvalues -- 1.21487 1.44195 1.44195 1.59941 1.75489
Alpha virt. eigenvalues -- 1.75489 1.78384 1.78384 1.88737 2.60586
Alpha virt. eigenvalues -- 2.60586 2.68481 3.31690 3.47076 3.47076
Alpha virt. eigenvalues -- 3.53737 3.54859 3.55117 3.55117 3.72546
Alpha virt. eigenvalues -- 3.79304 3.79304 3.82419 3.82419 3.95598
Alpha virt. eigenvalues -- 3.95598 3.98155 4.13221 4.21655 4.21655
Alpha virt. eigenvalues -- 4.38974 4.38974 4.53119 4.53119 4.60332
Alpha virt. eigenvalues -- 4.74963 5.04044 5.26400 5.26400 5.31067
Alpha virt. eigenvalues -- 5.72256 5.72256 5.88387 6.18407 6.18407
Alpha virt. eigenvalues -- 6.25507 6.27988 6.35190 6.35190 7.26009
Alpha virt. eigenvalues -- 7.26009 13.84156
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988
1 1 N 1S 0.97777 -0.18745 0.00000 0.00000 -0.06165
2 2S -0.00779 0.45192 0.00000 0.00000 0.16282
3 3S 0.04237 0.11159 0.00000 0.00000 0.04805
4 4S 0.00155 0.23177 0.00000 0.00000 0.18688
5 5PX 0.00000 0.00000 0.25302 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.25302 0.00000
7 5PZ -0.00206 -0.04278 0.00000 0.00000 0.30014
8 6PX 0.00000 0.00000 0.30255 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.30255 0.00000
10 6PZ 0.00115 -0.06326 0.00000 0.00000 0.38471
11 7PX 0.00000 0.00000 0.15182 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.15182 0.00000
13 7PZ 0.00006 -0.01163 0.00000 0.00000 0.38417
14 8D 0 -0.00012 -0.00326 0.00000 0.00000 -0.00420
15 8D+1 0.00000 0.00000 -0.01202 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.01202 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00918 0.00000
18 8D-2 0.00000 0.00000 -0.00918 0.00000 0.00000
19 9D 0 0.00007 -0.00441 0.00000 0.00000 -0.01727
20 9D+1 0.00000 0.00000 -0.01894 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.01894 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00815 0.00000
23 9D-2 0.00000 0.00000 -0.00815 0.00000 0.00000
24 10F 0 0.00011 0.00349 0.00000 0.00000 -0.00393
25 10F+1 0.00000 0.00000 -0.00166 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.00166 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00021 0.00000
28 10F-2 0.00000 0.00000 -0.00021 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00027 -0.00373 0.00000 0.00000 0.00018
31 2 H 1S 0.00028 0.08707 0.00000 0.16454 -0.04536
32 2S 0.00059 0.08449 0.00000 0.26892 -0.04638
33 3S -0.00018 0.00840 0.00000 0.10001 -0.02093
34 4PX 0.00000 0.00000 0.00553 0.00000 0.00000
35 4PY 0.00013 -0.00953 0.00000 -0.01466 0.00549
36 4PZ -0.00011 0.00361 0.00000 0.00893 0.00639
37 5PX 0.00000 0.00000 0.01543 0.00000 0.00000
38 5PY -0.00033 -0.00798 0.00000 -0.02759 0.00166
39 5PZ 0.00002 0.00033 0.00000 0.01410 0.01956
40 6D 0 0.00003 -0.00046 0.00000 -0.00190 0.00238
41 6D+1 0.00000 0.00000 0.00071 0.00000 0.00000
42 6D-1 0.00028 -0.00089 0.00000 -0.00528 -0.00190
43 6D+2 0.00022 -0.00122 0.00000 -0.00503 0.00112
44 6D-2 0.00000 0.00000 -0.00208 0.00000 0.00000
45 3 H 1S 0.00028 0.08707 0.14250 -0.08227 -0.04536
46 2S 0.00059 0.08449 0.23289 -0.13446 -0.04638
47 3S -0.00018 0.00840 0.08661 -0.05000 -0.02093
48 4PX 0.00011 -0.00826 -0.00962 0.00874 0.00475
49 4PY -0.00006 0.00477 0.00874 0.00048 -0.00274
50 4PZ -0.00011 0.00361 0.00774 -0.00447 0.00639
51 5PX -0.00028 -0.00691 -0.01683 0.01862 0.00143
52 5PY 0.00016 0.00399 0.01862 0.00467 -0.00083
53 5PZ 0.00002 0.00033 0.01221 -0.00705 0.01956
54 6D 0 0.00003 -0.00046 -0.00164 0.00095 0.00238
55 6D+1 0.00024 -0.00077 -0.00378 0.00260 -0.00165
56 6D-1 -0.00014 0.00044 0.00260 -0.00079 0.00095
57 6D+2 -0.00011 0.00061 0.00128 -0.00281 -0.00056
58 6D-2 0.00019 -0.00106 -0.00429 0.00128 0.00097
59 4 H 1S 0.00028 0.08707 -0.14250 -0.08227 -0.04536
60 2S 0.00059 0.08449 -0.23289 -0.13446 -0.04638
61 3S -0.00018 0.00840 -0.08661 -0.05000 -0.02093
62 4PX -0.00011 0.00826 -0.00962 -0.00874 -0.00475
63 4PY -0.00006 0.00477 -0.00874 0.00048 -0.00274
64 4PZ -0.00011 0.00361 -0.00774 -0.00447 0.00639
65 5PX 0.00028 0.00691 -0.01683 -0.01862 -0.00143
66 5PY 0.00016 0.00399 -0.01862 0.00467 -0.00083
67 5PZ 0.00002 0.00033 -0.01221 -0.00705 0.01956
68 6D 0 0.00003 -0.00046 0.00164 0.00095 0.00238
69 6D+1 -0.00024 0.00077 -0.00378 -0.00260 0.00165
70 6D-1 -0.00014 0.00044 -0.00260 -0.00079 0.00095
71 6D+2 -0.00011 0.00061 -0.00128 -0.00281 -0.00056
72 6D-2 -0.00019 0.00106 -0.00429 -0.00128 -0.00097
6 7 8 9 10
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.13635 0.21676 0.21676 0.47625 0.47625
1 1 N 1S -0.06696 0.00000 0.00000 0.00000 0.00000
2 2S 0.19383 0.00000 0.00000 0.00000 0.00000
3 3S 0.03740 0.00000 0.00000 0.00000 0.00000
4 4S 2.85232 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.13456 0.00000 0.00000 0.01353
6 5PY 0.00000 0.00000 -0.13456 -0.01353 0.00000
7 5PZ -0.04586 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.25732 0.00000 0.00000 0.37861
9 6PY 0.00000 0.00000 -0.25732 -0.37861 0.00000
10 6PZ -0.23511 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -1.15078 0.00000 0.00000 1.95338
12 7PY 0.00000 0.00000 -1.15078 -1.95338 0.00000
13 7PZ -0.66636 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00146 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00300 0.00000 0.00000 0.02233
16 8D-1 0.00000 0.00000 -0.00300 -0.02233 0.00000
17 8D+2 0.00000 0.00000 -0.00243 -0.02237 0.00000
18 8D-2 0.00000 -0.00243 0.00000 0.00000 0.02237
19 9D 0 -0.05939 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.08817 0.00000 0.00000 -0.25892
21 9D-1 0.00000 0.00000 0.08817 0.25892 0.00000
22 9D+2 0.00000 0.00000 0.05788 0.23974 0.00000
23 9D-2 0.00000 0.05788 0.00000 0.00000 -0.23974
24 10F 0 0.01317 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00106 0.00000 0.00000 -0.00541
26 10F-1 0.00000 0.00000 0.00106 0.00541 0.00000
27 10F+2 0.00000 0.00000 -0.00195 -0.03822 0.00000
28 10F-2 0.00000 -0.00195 0.00000 0.00000 0.03822
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.01488 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00040 0.00000 0.01297 0.08971 0.00000
32 2S -0.47512 0.00000 0.18789 2.07821 0.00000
33 3S -0.92031 0.00000 2.25066 -0.01240 0.00000
34 4PX 0.00000 -0.00590 0.00000 0.00000 0.01247
35 4PY -0.00947 0.00000 0.01767 -0.06205 0.00000
36 4PZ -0.00115 0.00000 -0.01089 0.01562 0.00000
37 5PX 0.00000 0.03757 0.00000 0.00000 0.00847
38 5PY 0.23160 0.00000 -0.20355 -0.30648 0.00000
39 5PZ -0.06387 0.00000 0.08683 0.13151 0.00000
40 6D 0 0.00499 0.00000 -0.00676 -0.01669 0.00000
41 6D+1 0.00000 -0.00068 0.00000 0.00000 0.01657
42 6D-1 0.01136 0.00000 -0.00626 -0.02592 0.00000
43 6D+2 0.01326 0.00000 -0.01106 -0.04241 0.00000
44 6D-2 0.00000 -0.00022 0.00000 0.00000 0.00303
45 3 H 1S 0.00040 0.01123 -0.00648 -0.04485 -0.07769
46 2S -0.47512 0.16271 -0.09394 -1.03910 -1.79978
47 3S -0.92031 1.94913 -1.12533 0.00620 0.01074
48 4PX -0.00820 0.01178 -0.01020 0.02147 0.04966
49 4PY 0.00473 -0.01020 -0.00001 -0.02486 -0.02147
50 4PZ -0.00115 -0.00943 0.00544 -0.00781 -0.01352
51 5PX 0.20057 -0.14327 0.10441 0.12904 0.23198
52 5PY -0.11580 0.10441 -0.02271 -0.08297 -0.12904
53 5PZ -0.06387 0.07520 -0.04342 -0.06576 -0.11389
54 6D 0 0.00499 -0.00585 0.00338 0.00834 0.01445
55 6D+1 0.00984 -0.00487 0.00242 0.00405 0.02358
56 6D-1 -0.00568 0.00242 -0.00207 -0.01891 -0.00405
57 6D+2 -0.00663 0.00469 -0.00293 -0.01287 -0.01705
58 6D-2 0.01148 -0.00835 0.00469 0.01705 0.03256
59 4 H 1S 0.00040 -0.01123 -0.00648 -0.04485 0.07769
60 2S -0.47512 -0.16271 -0.09394 -1.03910 1.79978
61 3S -0.92031 -1.94913 -1.12533 0.00620 -0.01074
62 4PX 0.00820 0.01178 0.01020 -0.02147 0.04966
63 4PY 0.00473 0.01020 -0.00001 -0.02486 0.02147
64 4PZ -0.00115 0.00943 0.00544 -0.00781 0.01352
65 5PX -0.20057 -0.14327 -0.10441 -0.12904 0.23198
66 5PY -0.11580 -0.10441 -0.02271 -0.08297 0.12904
67 5PZ -0.06387 -0.07520 -0.04342 -0.06576 0.11389
68 6D 0 0.00499 0.00585 0.00338 0.00834 -0.01445
69 6D+1 -0.00984 -0.00487 -0.00242 -0.00405 0.02358
70 6D-1 -0.00568 -0.00242 -0.00207 -0.01891 0.00405
71 6D+2 -0.00663 -0.00469 -0.00293 -0.01287 0.01705
72 6D-2 -0.01148 -0.00835 -0.00469 -0.01705 0.03256
11 12 13 14 15
(A1)--V (A1)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.59452 0.64141 0.70612 0.70612 0.75530
1 1 N 1S 0.05362 0.08324 0.00000 0.00000 0.00000
2 2S 0.04896 -0.29139 0.00000 0.00000 0.00000
3 3S -0.06330 -0.05262 0.00000 0.00000 0.00000
4 4S 5.17989 -0.20162 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.24219 -0.19543
6 5PY 0.00000 0.00000 -0.24219 0.00000 0.00000
7 5PZ 0.25710 0.00044 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.21367 -0.05539
9 6PY 0.00000 0.00000 0.21367 0.00000 0.00000
10 6PZ 0.20699 -0.19367 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 2.73475 1.01761
12 7PY 0.00000 0.00000 2.73475 0.00000 0.00000
13 7PZ -2.39097 0.55898 0.00000 0.00000 0.00000
14 8D 0 -0.00915 -0.01478 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.02652 -0.01839
16 8D-1 0.00000 0.00000 0.02652 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.02210 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.02210 0.02041
19 9D 0 -0.10884 -0.04833 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.46312 -0.16119
21 9D-1 0.00000 0.00000 -0.46312 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.26522 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.26522 -0.37815
24 10F 0 0.02960 -0.00359 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.01252 -0.02098
26 10F-1 0.00000 0.00000 0.01252 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.02219 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.02219 0.03277
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.02480 0.01156 0.00000 0.00000 0.00000
31 2 H 1S 0.06789 0.06307 0.07089 0.00000 0.00000
32 2S -1.50512 0.86594 -1.38587 0.00000 0.00000
33 3S -0.68043 -0.40153 -1.72500 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.03213 -0.03174
35 4PY -0.00482 -0.01796 0.02134 0.00000 0.00000
36 4PZ -0.01164 -0.00253 -0.01814 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 -0.61333 0.53159
38 5PY 0.74229 0.25759 1.03518 0.00000 0.00000
39 5PZ -0.08455 0.06869 -0.15761 0.00000 0.00000
40 6D 0 0.02053 -0.00228 0.04482 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00078 0.00835
42 6D-1 0.01110 -0.00135 0.03216 0.00000 0.00000
43 6D+2 0.03541 0.00932 0.05885 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.04193 -0.03914
45 3 H 1S 0.06789 0.06307 -0.03544 0.06139 0.02250
46 2S -1.50512 0.86594 0.69294 -1.20020 -0.39439
47 3S -0.68043 -0.40153 0.86250 -1.49389 -0.97259
48 4PX -0.00417 -0.01556 0.00467 0.02404 0.01055
49 4PY 0.00241 0.00898 0.02943 0.00467 -0.02442
50 4PZ -0.01164 -0.00253 0.00907 -0.01571 0.02084
51 5PX 0.64284 0.22308 -0.71383 0.62306 0.45188
52 5PY -0.37114 -0.12879 -0.20120 -0.71383 0.04602
53 5PZ -0.08455 0.06869 0.07880 -0.13649 -0.65489
54 6D 0 0.02053 -0.00228 -0.02241 0.03881 -0.00887
55 6D+1 0.00961 -0.00117 -0.01359 0.02432 0.03364
56 6D-1 -0.00555 0.00067 0.00863 -0.01359 -0.01460
57 6D+2 -0.01770 -0.00466 0.04616 -0.00733 -0.03331
58 6D-2 0.03066 0.00807 -0.00733 0.05462 0.01855
59 4 H 1S 0.06789 0.06307 -0.03544 -0.06139 -0.02250
60 2S -1.50512 0.86594 0.69294 1.20020 0.39439
61 3S -0.68043 -0.40153 0.86250 1.49389 0.97259
62 4PX 0.00417 0.01556 -0.00467 0.02404 0.01055
63 4PY 0.00241 0.00898 0.02943 -0.00467 0.02442
64 4PZ -0.01164 -0.00253 0.00907 0.01571 -0.02084
65 5PX -0.64284 -0.22308 0.71383 0.62306 0.45188
66 5PY -0.37114 -0.12879 -0.20120 0.71383 -0.04602
67 5PZ -0.08455 0.06869 0.07880 0.13649 0.65489
68 6D 0 0.02053 -0.00228 -0.02241 -0.03881 0.00887
69 6D+1 -0.00961 0.00117 0.01359 0.02432 0.03364
70 6D-1 -0.00555 0.00067 0.00863 0.01359 0.01460
71 6D+2 -0.01770 -0.00466 0.04616 0.00733 0.03331
72 6D-2 -0.03066 -0.00807 0.00733 0.05462 0.01855
16 17 18 19 20
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
Eigenvalues -- 0.75530 0.78306 1.12678 1.13771 1.21487
1 1 N 1S 0.00000 0.08829 0.00000 0.01460 0.00000
2 2S 0.00000 -0.34633 0.00000 -0.33395 0.00000
3 3S 0.00000 -0.16780 0.00000 -0.19808 0.00000
4 4S 0.00000 5.99507 0.00000 6.64166 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06523
6 5PY 0.19543 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.01796 0.00000 -0.10591 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.35131
9 6PY 0.05539 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.70952 0.00000 -0.87621 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.77109
12 7PY -1.01761 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.28540 0.00000 -2.42343 0.00000
14 8D 0 0.00000 0.02140 0.00000 -0.00950 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00686
16 8D-1 0.01839 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.02041 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00605
19 9D 0 0.00000 -0.28446 0.00000 -0.29619 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02364
21 9D-1 0.16119 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.37815 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.05765
24 10F 0 0.00000 0.04239 0.00000 0.06363 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.02250
26 10F-1 0.02098 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.03277 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00938
29 10F+3 0.00000 0.00000 0.02744 0.00000 0.00000
30 10F-3 0.00000 -0.08215 0.00000 -0.06306 0.00000
31 2 H 1S -0.02598 0.02325 0.00000 0.00409 0.00000
32 2S 0.45540 -1.56554 0.00000 -2.51565 0.00000
33 3S 1.12305 -0.68381 0.00000 -0.40410 0.00000
34 4PX 0.00000 0.00000 -0.06397 0.00000 0.06548
35 4PY -0.02465 0.04274 0.00000 0.03392 0.00000
36 4PZ -0.02406 0.00740 0.00000 -0.07489 0.00000
37 5PX 0.00000 0.00000 0.84606 0.00000 -0.92975
38 5PY -0.42531 0.56154 0.00000 0.71968 0.00000
39 5PZ 0.75620 -0.63717 0.00000 0.49344 0.00000
40 6D 0 0.01025 0.01538 0.00000 0.02202 0.00000
41 6D+1 0.00000 0.00000 0.01039 0.00000 -0.00658
42 6D-1 -0.04207 0.07282 0.00000 0.03514 0.00000
43 6D+2 -0.03778 0.04169 0.00000 0.05848 0.00000
44 6D-2 0.00000 0.00000 -0.00350 0.00000 0.01461
45 3 H 1S 0.01299 0.02325 0.00000 0.00409 0.03039
46 2S -0.22770 -1.56554 0.00000 -2.51565 -0.90296
47 3S -0.56153 -0.68381 0.00000 -0.40410 -0.18724
48 4PX 0.02442 0.03702 0.03198 0.02938 0.04899
49 4PY 0.01764 -0.02137 0.05540 -0.01696 0.00952
50 4PZ 0.01203 0.00740 0.00000 -0.07489 0.05261
51 5PX -0.04602 0.48631 -0.42303 0.62326 -0.50647
52 5PY -0.50502 -0.28077 -0.73271 -0.35984 -0.24438
53 5PZ -0.37810 -0.63717 0.00000 0.49344 -0.84043
54 6D 0 -0.00512 0.01538 0.00000 0.02202 0.00110
55 6D+1 0.01460 0.06306 -0.00519 0.03043 0.01208
56 6D-1 -0.01678 -0.03641 -0.00900 -0.01757 -0.01077
57 6D+2 0.01991 -0.02085 0.00303 -0.02924 0.00795
58 6D-2 0.03331 0.03610 0.00175 0.05064 0.00084
59 4 H 1S 0.01299 0.02325 0.00000 0.00409 -0.03039
60 2S -0.22770 -1.56554 0.00000 -2.51565 0.90296
61 3S -0.56153 -0.68381 0.00000 -0.40410 0.18724
62 4PX -0.02442 -0.03702 0.03198 -0.02938 0.04899
63 4PY 0.01764 -0.02137 -0.05540 -0.01696 -0.00952
64 4PZ 0.01203 0.00740 0.00000 -0.07489 -0.05261
65 5PX 0.04602 -0.48631 -0.42303 -0.62326 -0.50647
66 5PY -0.50502 -0.28077 0.73271 -0.35984 0.24438
67 5PZ -0.37810 -0.63717 0.00000 0.49344 0.84043
68 6D 0 -0.00512 0.01538 0.00000 0.02202 -0.00110
69 6D+1 -0.01460 -0.06306 -0.00519 -0.03043 0.01208
70 6D-1 -0.01678 -0.03641 0.00900 -0.01757 0.01077
71 6D+2 0.01991 -0.02085 -0.00303 -0.02924 -0.00795
72 6D-2 -0.03331 -0.03610 0.00175 -0.05064 0.00084
21 22 23 24 25
(E)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.21487 1.44195 1.44195 1.59941 1.75489
1 1 N 1S 0.00000 0.00000 0.00000 -0.03109 0.00000
2 2S 0.00000 0.00000 0.00000 0.59089 0.00000
3 3S 0.00000 0.00000 0.00000 0.24072 0.00000
4 4S 0.00000 0.00000 0.00000 2.61907 0.00000
5 5PX 0.00000 0.13154 0.00000 0.00000 0.00000
6 5PY 0.06523 0.00000 0.13154 0.00000 -0.15071
7 5PZ 0.00000 0.00000 0.00000 -0.15373 0.00000
8 6PX 0.00000 1.15803 0.00000 0.00000 0.00000
9 6PY 0.35131 0.00000 1.15803 0.00000 -2.69271
10 6PZ 0.00000 0.00000 0.00000 -0.62789 0.00000
11 7PX 0.00000 0.17876 0.00000 0.00000 0.00000
12 7PY 1.77109 0.00000 0.17876 0.00000 -2.83299
13 7PZ 0.00000 0.00000 0.00000 -1.31554 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.00713 0.00000
15 8D+1 0.00000 -0.01113 0.00000 0.00000 0.00000
16 8D-1 -0.00686 0.00000 -0.01113 0.00000 0.02665
17 8D+2 -0.00605 0.00000 -0.01292 0.00000 0.03103
18 8D-2 0.00000 -0.01292 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 1.05774 0.00000
20 9D+1 0.00000 0.22545 0.00000 0.00000 0.00000
21 9D-1 0.02364 0.00000 0.22545 0.00000 1.68164
22 9D+2 -0.05765 0.00000 0.45757 0.00000 1.52131
23 9D-2 0.00000 0.45757 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.04895 0.00000
25 10F+1 0.00000 -0.00653 0.00000 0.00000 0.00000
26 10F-1 -0.02250 0.00000 -0.00653 0.00000 0.00322
27 10F+2 -0.00938 0.00000 -0.03794 0.00000 -0.15145
28 10F-2 0.00000 -0.03794 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.08436 0.00000
31 2 H 1S 0.03510 0.00000 -0.13212 -0.09679 -0.19024
32 2S -1.04264 0.00000 -0.55103 -0.81909 5.38531
33 3S -0.21621 0.00000 -0.78603 -0.34396 0.80262
34 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
35 4PY 0.04349 0.00000 -0.11211 -0.11476 -0.11059
36 4PZ 0.06075 0.00000 0.04916 0.01140 0.06365
37 5PX 0.00000 -0.09618 0.00000 0.00000 0.00000
38 5PY -0.36538 0.00000 1.45586 0.94374 -2.64640
39 5PZ -0.97044 0.00000 -0.62790 0.37076 0.94262
40 6D 0 0.00127 0.00000 0.01796 0.04459 -0.07718
41 6D+1 0.00000 0.00545 0.00000 0.00000 0.00000
42 6D-1 0.01830 0.00000 0.04479 -0.04742 -0.13964
43 6D+2 -0.00375 0.00000 0.05254 -0.01532 -0.20499
44 6D-2 0.00000 0.03950 0.00000 0.00000 0.00000
45 3 H 1S -0.01755 -0.11442 0.06606 -0.09679 0.09512
46 2S 0.52132 -0.47721 0.27551 -0.81909 -2.69265
47 3S 0.10810 -0.68072 0.39302 -0.34396 -0.40131
48 4PX 0.00952 -0.08408 0.04854 -0.09938 0.05053
49 4PY 0.05998 0.04854 -0.02803 0.05738 -0.02307
50 4PZ -0.03038 0.04258 -0.02458 0.01140 -0.03183
51 5PX -0.24438 1.06785 -0.67205 0.81730 1.16733
52 5PY -0.78865 -0.67205 0.29183 -0.47187 -0.62452
53 5PZ 0.48522 -0.54377 0.31395 0.37076 -0.47131
54 6D 0 -0.00063 0.01555 -0.00898 0.04459 0.03859
55 6D+1 -0.01077 0.03495 -0.01704 -0.04107 0.04561
56 6D-1 -0.00036 -0.01704 0.01528 0.02371 -0.06063
57 6D+2 0.01002 -0.00565 0.04276 0.00766 -0.05065
58 6D-2 0.00795 0.04928 -0.00565 -0.01326 0.08911
59 4 H 1S -0.01755 0.11442 0.06606 -0.09679 0.09512
60 2S 0.52132 0.47721 0.27551 -0.81909 -2.69265
61 3S 0.10810 0.68072 0.39302 -0.34396 -0.40131
62 4PX -0.00952 -0.08408 -0.04854 0.09938 -0.05053
63 4PY 0.05998 -0.04854 -0.02803 0.05738 -0.02307
64 4PZ -0.03038 -0.04258 -0.02458 0.01140 -0.03183
65 5PX 0.24438 1.06785 0.67205 -0.81730 -1.16733
66 5PY -0.78865 0.67205 0.29183 -0.47187 -0.62452
67 5PZ 0.48522 0.54377 0.31395 0.37076 -0.47131
68 6D 0 -0.00063 -0.01555 -0.00898 0.04459 0.03859
69 6D+1 0.01077 0.03495 0.01704 0.04107 -0.04561
70 6D-1 -0.00036 0.01704 0.01528 0.02371 -0.06063
71 6D+2 0.01002 0.00565 0.04276 0.00766 -0.05065
72 6D-2 -0.00795 0.04928 0.00565 0.01326 -0.08911
26 27 28 29 30
(E)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.75489 1.78384 1.78384 1.88737 2.60586
1 1 N 1S 0.00000 0.00000 0.00000 -0.04576 0.00000
2 2S 0.00000 0.00000 0.00000 1.12512 0.00000
3 3S 0.00000 0.00000 0.00000 0.42077 0.00000
4 4S 0.00000 0.00000 0.00000 4.67000 0.00000
5 5PX -0.15071 -0.02846 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.02846 0.00000 0.35461
7 5PZ 0.00000 0.00000 0.00000 -0.19313 0.00000
8 6PX -2.69271 -0.42735 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.42735 0.00000 -1.03848
10 6PZ 0.00000 0.00000 0.00000 -0.53744 0.00000
11 7PX -2.83299 0.51126 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.51126 0.00000 0.09994
13 7PZ 0.00000 0.00000 0.00000 -0.50765 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.03159 0.00000
15 8D+1 0.02665 0.01726 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.01726 0.00000 0.05331
17 8D+2 0.00000 0.00000 -0.01776 0.00000 0.09162
18 8D-2 0.03103 -0.01776 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -1.19049 0.00000
20 9D+1 1.68164 -1.02828 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -1.02828 0.00000 -0.08592
22 9D+2 0.00000 0.00000 1.55152 0.00000 -0.23675
23 9D-2 1.52131 1.55152 0.00000 0.00000 0.00000
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25 10F+1 0.00322 0.05188 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.05188 0.00000 0.05882
27 10F+2 0.00000 0.00000 -0.05370 0.00000 -0.20624
28 10F-2 -0.15145 -0.05370 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.03465 0.00000
31 2 H 1S 0.00000 0.00000 0.01331 -0.11976 -0.99763
32 2S 0.00000 0.00000 0.60634 -1.75824 1.72535
33 3S 0.00000 0.00000 0.00842 -0.46474 -0.60689
34 4PX 0.00611 0.05893 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 -0.03815 -0.08219 -0.14278
36 4PZ 0.00000 0.00000 -0.02601 0.06250 0.06524
37 5PX 0.04943 -1.09217 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 -0.37683 0.94233 -0.44523
39 5PZ 0.00000 0.00000 0.73738 -0.86464 0.19598
40 6D 0 0.00000 0.00000 0.03004 -0.04783 -0.01650
41 6D+1 -0.03430 -0.02954 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 -0.08907 -0.00692 -0.06592
43 6D+2 0.00000 0.00000 -0.00234 -0.01971 -0.13468
44 6D-2 0.00080 0.10833 0.00000 0.00000 0.00000
45 3 H 1S -0.16476 0.01153 -0.00666 -0.11976 0.49881
46 2S 4.66381 0.52510 -0.30317 -1.75824 -0.86268
47 3S 0.69509 0.00729 -0.00421 -0.46474 0.30345
48 4PX -0.08141 -0.01388 0.04203 -0.07118 0.07323
49 4PY 0.05053 0.04203 0.03466 0.04109 -0.01594
50 4PZ 0.05512 -0.02252 0.01300 0.06250 -0.03262
51 5PX -1.97244 -0.55566 -0.30975 0.81608 0.19771
52 5PY 1.16733 -0.30975 -0.91333 -0.47116 -0.10279
53 5PZ 0.81633 0.63859 -0.36869 -0.86464 -0.09799
54 6D 0 -0.06684 0.02601 -0.01502 -0.04783 0.00825
55 6D+1 -0.11330 -0.07419 0.02578 -0.00599 -0.05162
56 6D-1 0.04561 0.02578 -0.04442 0.00346 -0.15532
57 6D+2 0.08911 0.04792 0.08066 0.00986 -0.16823
58 6D-2 -0.15354 0.02532 0.04792 -0.01707 -0.01937
59 4 H 1S 0.16476 -0.01153 -0.00666 -0.11976 0.49881
60 2S -4.66381 -0.52510 -0.30317 -1.75824 -0.86268
61 3S -0.69509 -0.00729 -0.00421 -0.46474 0.30345
62 4PX -0.08141 -0.01388 -0.04203 0.07118 -0.07323
63 4PY -0.05053 -0.04203 0.03466 0.04109 -0.01594
64 4PZ -0.05512 0.02252 0.01300 0.06250 -0.03262
65 5PX -1.97244 -0.55566 0.30975 -0.81608 -0.19771
66 5PY -1.16733 0.30975 -0.91333 -0.47116 -0.10279
67 5PZ -0.81633 -0.63859 -0.36869 -0.86464 -0.09799
68 6D 0 0.06684 -0.02601 -0.01502 -0.04783 0.00825
69 6D+1 -0.11330 -0.07419 -0.02578 0.00599 0.05162
70 6D-1 -0.04561 -0.02578 -0.04442 0.00346 -0.15532
71 6D+2 -0.08911 -0.04792 0.08066 0.00986 -0.16823
72 6D-2 -0.15354 0.02532 -0.04792 0.01707 0.01937
31 32 33 34 35
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 2.60586 2.68481 3.31690 3.47076 3.47076
1 1 N 1S 0.00000 0.05317 0.02638 0.00000 0.00000
2 2S 0.00000 0.78196 0.00779 0.00000 0.00000
3 3S 0.00000 0.16821 -0.08962 0.00000 0.00000
4 4S 0.00000 5.41146 1.10900 0.00000 0.00000
5 5PX 0.35461 0.00000 0.00000 0.00000 0.28181
6 5PY 0.00000 0.00000 0.00000 0.28181 0.00000
7 5PZ 0.00000 -0.14305 -0.31708 0.00000 0.00000
8 6PX -1.03848 0.00000 0.00000 0.00000 -0.66347
9 6PY 0.00000 0.00000 0.00000 -0.66347 0.00000
10 6PZ 0.00000 -0.61391 0.38667 0.00000 0.00000
11 7PX 0.09994 0.00000 0.00000 0.00000 -0.10933
12 7PY 0.00000 0.00000 0.00000 -0.10933 0.00000
13 7PZ 0.00000 -1.65348 -0.76416 0.00000 0.00000
14 8D 0 0.00000 -0.06593 0.06946 0.00000 0.00000
15 8D+1 0.05331 0.00000 0.00000 0.00000 0.05111
16 8D-1 0.00000 0.00000 0.00000 0.05111 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.17153 0.00000
18 8D-2 0.09162 0.00000 0.00000 0.00000 -0.17153
19 9D 0 0.00000 -0.16985 0.28850 0.00000 0.00000
20 9D+1 -0.08592 0.00000 0.00000 0.00000 -0.18504
21 9D-1 0.00000 0.00000 0.00000 -0.18504 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.28980 0.00000
23 9D-2 -0.23675 0.00000 0.00000 0.00000 0.28980
24 10F 0 0.00000 0.12265 0.30060 0.00000 0.00000
25 10F+1 0.05882 0.00000 0.00000 0.00000 -0.19125
26 10F-1 0.00000 0.00000 0.00000 -0.19125 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.02757 0.00000
28 10F-2 -0.20624 0.00000 0.00000 0.00000 0.02757
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.25265 0.06696 0.00000 0.00000
31 2 H 1S 0.00000 0.77416 0.25221 -0.36149 0.00000
32 2S 0.00000 -2.98024 -0.65089 0.97572 0.00000
33 3S 0.00000 -0.16204 -0.01352 -0.18003 0.00000
34 4PX 0.02634 0.00000 0.00000 0.00000 -0.28173
35 4PY 0.00000 0.10286 0.03475 -0.18172 0.00000
36 4PZ 0.00000 0.04047 -0.09507 0.24507 0.00000
37 5PX 0.01136 0.00000 0.00000 0.00000 0.03957
38 5PY 0.00000 0.82108 0.12790 -0.24460 0.00000
39 5PZ 0.00000 -0.18976 0.17823 0.09585 0.00000
40 6D 0 0.00000 0.12610 -0.38669 -0.14660 0.00000
41 6D+1 -0.18512 0.00000 0.00000 0.00000 0.25517
42 6D-1 0.00000 0.02617 -0.11810 -0.23776 0.00000
43 6D+2 0.00000 -0.04403 0.17158 0.38644 0.00000
44 6D-2 -0.17941 0.00000 0.00000 0.00000 0.26978
45 3 H 1S -0.86397 0.77416 0.25221 0.18074 -0.31306
46 2S 1.49420 -2.98024 -0.65089 -0.48786 0.84500
47 3S -0.52558 -0.16204 -0.01352 0.09001 -0.15591
48 4PX -0.10050 0.08908 0.03009 -0.04330 -0.20672
49 4PY 0.07323 -0.05143 -0.01737 -0.25673 -0.04330
50 4PZ 0.05650 0.04047 -0.09507 -0.12254 0.21224
51 5PX -0.33108 0.71108 0.11077 0.12305 -0.17356
52 5PY 0.19771 -0.41054 -0.06395 -0.03147 0.12305
53 5PZ 0.16972 -0.18976 0.17823 -0.04793 0.08301
54 6D 0 -0.01429 0.12610 -0.38669 0.07330 -0.12696
55 6D+1 -0.09572 0.02266 -0.10228 0.21344 -0.11453
56 6D-1 -0.05162 -0.01308 0.05905 0.13194 0.21344
57 6D+2 -0.01937 0.02201 -0.08579 0.29894 -0.05051
58 6D-2 -0.14586 -0.03813 0.14860 -0.05051 0.35727
59 4 H 1S 0.86397 0.77416 0.25221 0.18074 0.31306
60 2S -1.49420 -2.98024 -0.65089 -0.48786 -0.84500
61 3S 0.52558 -0.16204 -0.01352 0.09001 0.15591
62 4PX -0.10050 -0.08908 -0.03009 0.04330 -0.20672
63 4PY -0.07323 -0.05143 -0.01737 -0.25673 0.04330
64 4PZ -0.05650 0.04047 -0.09507 -0.12254 -0.21224
65 5PX -0.33108 -0.71108 -0.11077 -0.12305 -0.17356
66 5PY -0.19771 -0.41054 -0.06395 -0.03147 -0.12305
67 5PZ -0.16972 -0.18976 0.17823 -0.04793 -0.08301
68 6D 0 0.01429 0.12610 -0.38669 0.07330 0.12696
69 6D+1 -0.09572 -0.02266 0.10228 -0.21344 -0.11453
70 6D-1 0.05162 -0.01308 0.05905 0.13194 -0.21344
71 6D+2 0.01937 0.02201 -0.08579 0.29894 0.05051
72 6D-2 -0.14586 0.03813 -0.14860 0.05051 0.35727
36 37 38 39 40
(A2)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 3.53737 3.54859 3.55117 3.55117 3.72546
1 1 N 1S 0.00000 -0.10511 0.00000 0.00000 0.00000
2 2S 0.00000 0.65761 0.00000 0.00000 0.00000
3 3S 0.00000 0.50204 0.00000 0.00000 0.00000
4 4S 0.00000 5.52193 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.12165 0.00000
6 5PY 0.00000 0.00000 0.12165 0.00000 0.00000
7 5PZ 0.00000 1.10450 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.28189 0.00000
9 6PY 0.00000 0.00000 -0.28189 0.00000 0.00000
10 6PZ 0.00000 -1.92439 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.28645 0.00000
12 7PY 0.00000 0.00000 -0.28645 0.00000 0.00000
13 7PZ 0.00000 -1.01805 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.06124 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.10462 0.00000
16 8D-1 0.00000 0.00000 -0.10462 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.08765 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.08765 0.00000
19 9D 0 0.00000 -0.47392 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.12643 0.00000
21 9D-1 0.00000 0.00000 -0.12643 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.34298 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.34298 0.00000
24 10F 0 0.00000 0.09131 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.10052 0.00000
26 10F-1 0.00000 0.00000 0.10052 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.01278 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.01278 0.00000
29 10F+3 -0.24146 0.00000 0.00000 0.00000 -0.24938
30 10F-3 0.00000 -0.12292 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.19099 -0.26255 0.00000 0.00000
32 2S 0.00000 -2.43400 0.78347 0.00000 0.00000
33 3S 0.00000 -0.35086 -0.11709 0.00000 0.00000
34 4PX 0.24688 0.00000 0.00000 0.08285 0.52551
35 4PY 0.00000 0.04412 -0.41283 0.00000 0.00000
36 4PZ 0.00000 -0.13444 -0.20952 0.00000 0.00000
37 5PX -0.23355 0.00000 0.00000 -0.07831 -0.41639
38 5PY 0.00000 0.94448 0.05756 0.00000 0.00000
39 5PZ 0.00000 -0.20494 0.32686 0.00000 0.00000
40 6D 0 0.00000 -0.13023 0.36497 0.00000 0.00000
41 6D+1 0.46094 0.00000 0.00000 0.31598 -0.33993
42 6D-1 0.00000 0.18752 0.23785 0.00000 0.00000
43 6D+2 0.00000 0.02909 -0.20880 0.00000 0.00000
44 6D-2 -0.05376 0.00000 0.00000 0.38962 -0.13109
45 3 H 1S 0.00000 0.19099 0.13128 -0.22738 0.00000
46 2S 0.00000 -2.43400 -0.39173 0.67850 0.00000
47 3S 0.00000 -0.35086 0.05854 -0.10140 0.00000
48 4PX -0.12344 0.03820 0.21464 -0.28891 -0.26276
49 4PY -0.21381 -0.02206 -0.04107 0.21464 -0.45511
50 4PZ 0.00000 -0.13444 0.10476 -0.18145 0.00000
51 5PX 0.11678 0.81794 -0.05883 0.02359 0.20820
52 5PY 0.20226 -0.47224 -0.04434 -0.05883 0.36061
53 5PZ 0.00000 -0.20494 -0.16343 0.28307 0.00000
54 6D 0 0.00000 -0.13023 -0.18248 0.31607 0.00000
55 6D+1 -0.23047 0.16240 0.03383 0.25738 0.16997
56 6D-1 -0.39919 -0.09376 0.29645 0.03383 0.29439
57 6D+2 0.04656 -0.01454 0.24002 0.25912 0.11353
58 6D-2 0.02688 0.02519 0.25912 -0.05919 0.06555
59 4 H 1S 0.00000 0.19099 0.13128 0.22738 0.00000
60 2S 0.00000 -2.43400 -0.39173 -0.67850 0.00000
61 3S 0.00000 -0.35086 0.05854 0.10140 0.00000
62 4PX -0.12344 -0.03820 -0.21464 -0.28891 -0.26276
63 4PY 0.21381 -0.02206 -0.04107 -0.21464 0.45511
64 4PZ 0.00000 -0.13444 0.10476 0.18145 0.00000
65 5PX 0.11678 -0.81794 0.05883 0.02359 0.20820
66 5PY -0.20226 -0.47224 -0.04434 0.05883 -0.36061
67 5PZ 0.00000 -0.20494 -0.16343 -0.28307 0.00000
68 6D 0 0.00000 -0.13023 -0.18248 -0.31607 0.00000
69 6D+1 -0.23047 -0.16240 -0.03383 0.25738 0.16997
70 6D-1 0.39919 -0.09376 0.29645 -0.03383 -0.29439
71 6D+2 -0.04656 -0.01454 0.24002 -0.25912 -0.11353
72 6D-2 0.02688 -0.02519 -0.25912 -0.05919 0.06555
41 42 43 44 45
(E)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 3.79304 3.79304 3.82419 3.82419 3.95598
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 5PX 0.00000 0.04674 0.00000 -0.85432 0.08922
6 5PY 0.04674 0.00000 -0.85432 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.06892 0.00000 2.30950 -0.30246
9 6PY -0.06892 0.00000 2.30950 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.81759 0.00000 0.93274 0.13549
12 7PY 0.81759 0.00000 0.93274 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.11709 0.00000 -0.21887 0.08690
16 8D-1 0.11709 0.00000 -0.21887 0.00000 0.00000
17 8D+2 0.12081 0.00000 -0.22755 0.00000 0.00000
18 8D-2 0.00000 0.12081 0.00000 -0.22755 0.06554
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -0.55742 0.00000 -0.23692 -0.30634
21 9D-1 -0.55742 0.00000 -0.23692 0.00000 0.00000
22 9D+2 -0.22895 0.00000 -0.19717 0.00000 0.00000
23 9D-2 0.00000 -0.22895 0.00000 -0.19717 0.27339
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.28512 0.00000 -0.01930 0.18525
26 10F-1 -0.28512 0.00000 -0.01930 0.00000 0.00000
27 10F+2 -0.14825 0.00000 -0.18179 0.00000 0.00000
28 10F-2 0.00000 -0.14825 0.00000 -0.18179 -0.17872
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.05746 0.00000 0.04307 0.00000 0.00000
32 2S -0.53660 0.00000 -2.16543 0.00000 0.00000
33 3S -0.05600 0.00000 -0.48867 0.00000 0.00000
34 4PX 0.00000 0.36349 0.00000 0.31183 0.57858
35 4PY 0.42835 0.00000 -0.40280 0.00000 0.00000
36 4PZ 0.34357 0.00000 0.36797 0.00000 0.00000
37 5PX 0.00000 -0.39509 0.00000 -0.37040 -0.56613
38 5PY -0.27779 0.00000 1.56166 0.00000 0.00000
39 5PZ -0.24796 0.00000 -0.90006 0.00000 0.00000
40 6D 0 0.37376 0.00000 0.04152 0.00000 0.00000
41 6D+1 0.00000 0.29363 0.00000 -0.15546 -0.11342
42 6D-1 -0.10209 0.00000 0.19476 0.00000 0.00000
43 6D+2 -0.12917 0.00000 0.29834 0.00000 0.00000
44 6D-2 0.00000 -0.00650 0.00000 0.03683 0.34118
45 3 H 1S 0.02873 -0.04976 -0.02154 0.03730 0.00583
46 2S 0.26830 -0.46471 1.08271 -1.87532 0.26724
47 3S 0.02800 -0.04850 0.24433 -0.42320 0.10009
48 4PX -0.02809 0.41213 0.30944 -0.22414 0.14039
49 4PY 0.37970 -0.02809 0.13318 0.30944 0.25299
50 4PZ -0.17178 0.29754 -0.18398 0.31867 -0.41910
51 5PX -0.05079 -0.30712 -0.83660 1.07864 -0.35222
52 5PY -0.36577 -0.05079 0.11262 -0.83660 -0.12350
53 5PZ 0.12398 -0.21474 0.45003 -0.77947 0.50958
54 6D 0 -0.18688 0.32368 -0.02076 0.03595 -0.00912
55 6D+1 0.17135 -0.00316 -0.15165 0.10720 -0.39769
56 6D-1 0.19470 0.17135 -0.06791 -0.15165 0.16412
57 6D+2 -0.03716 0.05312 0.10221 -0.11324 0.05626
58 6D-2 0.05312 -0.09850 -0.11324 0.23297 0.24374
59 4 H 1S 0.02873 0.04976 -0.02154 -0.03730 -0.00583
60 2S 0.26830 0.46471 1.08271 1.87532 -0.26724
61 3S 0.02800 0.04850 0.24433 0.42320 -0.10009
62 4PX 0.02809 0.41213 -0.30944 -0.22414 0.14039
63 4PY 0.37970 0.02809 0.13318 -0.30944 -0.25299
64 4PZ -0.17178 -0.29754 -0.18398 -0.31867 0.41910
65 5PX 0.05079 -0.30712 0.83660 1.07864 -0.35222
66 5PY -0.36577 0.05079 0.11262 0.83660 0.12350
67 5PZ 0.12398 0.21474 0.45003 0.77947 -0.50958
68 6D 0 -0.18688 -0.32368 -0.02076 -0.03595 0.00912
69 6D+1 -0.17135 -0.00316 0.15165 0.10720 -0.39769
70 6D-1 0.19470 -0.17135 -0.06791 0.15165 -0.16412
71 6D+2 -0.03716 -0.05312 0.10221 0.11324 -0.05626
72 6D-2 -0.05312 -0.09850 0.11324 0.23297 0.24374
46 47 48 49 50
(E)--V (A1)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 3.95598 3.98155 4.13221 4.21655 4.21655
1 1 N 1S 0.00000 0.01105 0.05152 0.00000 0.00000
2 2S 0.00000 0.36765 0.54656 0.00000 0.00000
3 3S 0.00000 0.25493 0.30929 0.00000 0.00000
4 4S 0.00000 -0.53743 2.61183 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.47086
6 5PY 0.08922 0.00000 0.00000 0.47086 0.00000
7 5PZ 0.00000 0.03864 0.14244 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -1.67525
9 6PY -0.30246 0.00000 0.00000 -1.67525 0.00000
10 6PZ 0.00000 0.01577 -0.99314 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.29280
12 7PY 0.13549 0.00000 0.00000 -0.29280 0.00000
13 7PZ 0.00000 0.65268 -0.98476 0.00000 0.00000
14 8D 0 0.00000 -0.19035 -0.24341 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.03345
16 8D-1 0.08690 0.00000 0.00000 0.03345 0.00000
17 8D+2 0.06554 0.00000 0.00000 -0.29442 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.29442
19 9D 0 0.00000 0.04518 0.61955 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.33943
21 9D-1 -0.30634 0.00000 0.00000 0.33943 0.00000
22 9D+2 0.27339 0.00000 0.00000 1.82127 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.82127
24 10F 0 0.00000 0.11005 0.32153 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.11399
26 10F-1 0.18525 0.00000 0.00000 -0.11399 0.00000
27 10F+2 -0.17872 0.00000 0.00000 -0.00307 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00307
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.22113 -0.03856 0.00000 0.00000
31 2 H 1S 0.00673 -0.16939 0.03350 0.25775 0.00000
32 2S 0.30858 0.35350 -0.98209 2.20620 0.00000
33 3S 0.11557 -0.06136 -0.28636 0.10101 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.16632
35 4PY -0.00567 0.03209 -0.50351 -0.08564 0.00000
36 4PZ -0.48394 0.63151 -0.11587 0.46301 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.78803
38 5PY -0.28092 0.03253 0.91905 -1.23298 0.00000
39 5PZ 0.58841 -0.55418 0.24722 0.33958 0.00000
40 6D 0 -0.01053 -0.13113 0.25422 0.02410 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.59561
42 6D-1 -0.49245 0.21633 -0.07928 -0.08934 0.00000
43 6D+2 0.21127 0.15851 0.37159 -0.37037 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.50351
45 3 H 1S -0.00337 -0.16939 0.03350 -0.12888 0.22322
46 2S -0.15429 0.35350 -0.98209 -1.10310 1.91062
47 3S -0.05779 -0.06136 -0.28636 -0.05050 0.08747
48 4PX 0.25299 0.02779 -0.43605 0.10910 -0.02265
49 4PY 0.43251 -0.01605 0.25175 0.10333 0.10910
50 4PZ 0.24197 0.63151 -0.11587 -0.23150 0.40098
51 5PX -0.12350 0.02817 0.79592 0.19267 -1.12174
52 5PY -0.49483 -0.01626 -0.45953 -0.89927 0.19267
53 5PZ -0.29421 -0.55418 0.24722 -0.16979 0.29408
54 6D 0 0.00526 -0.13113 0.25422 -0.01205 0.02088
55 6D+1 0.16412 0.18734 -0.06866 -0.21922 -0.21591
56 6D-1 -0.20818 -0.10816 0.03964 -0.46904 -0.21922
57 6D+2 0.30870 -0.07926 -0.18579 0.28504 0.37840
58 6D-2 0.05626 0.13728 0.32180 0.37840 -0.15190
59 4 H 1S -0.00337 -0.16939 0.03350 -0.12888 -0.22322
60 2S -0.15429 0.35350 -0.98209 -1.10310 -1.91062
61 3S -0.05779 -0.06136 -0.28636 -0.05050 -0.08747
62 4PX -0.25299 -0.02779 0.43605 -0.10910 -0.02265
63 4PY 0.43251 -0.01605 0.25175 0.10333 -0.10910
64 4PZ 0.24197 0.63151 -0.11587 -0.23150 -0.40098
65 5PX 0.12350 -0.02817 -0.79592 -0.19267 -1.12174
66 5PY -0.49483 -0.01626 -0.45953 -0.89927 -0.19267
67 5PZ -0.29421 -0.55418 0.24722 -0.16979 -0.29408
68 6D 0 0.00526 -0.13113 0.25422 -0.01205 -0.02088
69 6D+1 -0.16412 -0.18734 0.06866 0.21922 -0.21591
70 6D-1 -0.20818 -0.10816 0.03964 -0.46904 0.21922
71 6D+2 0.30870 -0.07926 -0.18579 0.28504 -0.37840
72 6D-2 -0.05626 -0.13728 -0.32180 -0.37840 -0.15190
51 52 53 54 55
(E)--V (E)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 4.38974 4.38974 4.53119 4.53119 4.60332
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 5PX 0.00000 0.28310 0.00000 -0.01931 0.00000
6 5PY 0.28310 0.00000 -0.01931 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -1.16706 0.00000 -2.78327 0.00000
9 6PY -1.16706 0.00000 -2.78327 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.33771 0.00000 -1.51161 0.00000
12 7PY -0.33771 0.00000 -1.51161 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.27950 0.00000 -0.24554 0.00000
16 8D-1 -0.27950 0.00000 -0.24554 0.00000 0.00000
17 8D+2 0.17566 0.00000 -0.25515 0.00000 0.00000
18 8D-2 0.00000 0.17566 0.00000 -0.25515 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 1.02874 0.00000 0.95956 0.00000
21 9D-1 1.02874 0.00000 0.95956 0.00000 0.00000
22 9D+2 -0.40824 0.00000 1.04832 0.00000 0.00000
23 9D-2 0.00000 -0.40824 0.00000 1.04832 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00697 0.00000 0.04496 0.00000
26 10F-1 0.00697 0.00000 0.04496 0.00000 0.00000
27 10F+2 -0.26776 0.00000 -0.34262 0.00000 0.00000
28 10F-2 0.00000 -0.26776 0.00000 -0.34262 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.12803
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01472 0.00000 0.16933 0.00000 0.00000
32 2S 1.35114 0.00000 3.45995 0.00000 0.00000
33 3S 0.18547 0.00000 0.45198 0.00000 0.00000
34 4PX 0.00000 0.40657 0.00000 -0.20587 0.38096
35 4PY 0.10035 0.00000 -0.35644 0.00000 0.00000
36 4PZ 0.27407 0.00000 -0.01602 0.00000 0.00000
37 5PX 0.00000 0.00088 0.00000 0.22506 -0.60407
38 5PY -1.15354 0.00000 -1.76742 0.00000 0.00000
39 5PZ -0.35344 0.00000 0.94285 0.00000 0.00000
40 6D 0 -0.76136 0.00000 -0.15359 0.00000 0.00000
41 6D+1 0.00000 0.31285 0.00000 0.16545 -0.01601
42 6D-1 0.24122 0.00000 -0.75206 0.00000 0.00000
43 6D+2 -0.25014 0.00000 -0.69922 0.00000 0.00000
44 6D-2 0.00000 0.05636 0.00000 -0.15769 0.68340
45 3 H 1S 0.00736 -0.01275 -0.08466 0.14664 0.00000
46 2S -0.67557 1.17012 -1.72997 2.99640 0.00000
47 3S -0.09273 0.16062 -0.22599 0.39142 0.00000
48 4PX 0.13260 0.17691 0.06520 -0.31879 -0.19048
49 4PY 0.33002 0.13260 -0.24351 0.06520 -0.32992
50 4PZ -0.13704 0.23735 0.00801 -0.01388 0.00000
51 5PX 0.49988 -0.86493 0.86277 -1.26930 0.30203
52 5PY -0.28772 0.49988 -0.27306 0.86277 0.52314
53 5PZ 0.17672 -0.30609 -0.47142 0.81653 0.00000
54 6D 0 0.38068 -0.65936 0.07679 -0.13301 0.00000
55 6D+1 0.03102 0.25913 0.39730 -0.52268 0.00801
56 6D-1 0.29494 0.03102 -0.06393 0.39730 0.01387
57 6D+2 -0.02026 0.13272 -0.29307 0.23449 -0.59184
58 6D-2 0.13272 -0.17351 0.23449 -0.56384 -0.34170
59 4 H 1S 0.00736 0.01275 -0.08466 -0.14664 0.00000
60 2S -0.67557 -1.17012 -1.72997 -2.99640 0.00000
61 3S -0.09273 -0.16062 -0.22599 -0.39142 0.00000
62 4PX -0.13260 0.17691 -0.06520 -0.31879 -0.19048
63 4PY 0.33002 -0.13260 -0.24351 -0.06520 0.32992
64 4PZ -0.13704 -0.23735 0.00801 0.01388 0.00000
65 5PX -0.49988 -0.86493 -0.86277 -1.26930 0.30203
66 5PY -0.28772 -0.49988 -0.27306 -0.86277 -0.52314
67 5PZ 0.17672 0.30609 -0.47142 -0.81653 0.00000
68 6D 0 0.38068 0.65936 0.07679 0.13301 0.00000
69 6D+1 -0.03102 0.25913 -0.39730 -0.52268 0.00801
70 6D-1 0.29494 -0.03102 -0.06393 -0.39730 -0.01387
71 6D+2 -0.02026 -0.13272 -0.29307 -0.23449 0.59184
72 6D-2 -0.13272 -0.17351 -0.23449 -0.56384 -0.34170
56 57 58 59 60
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 4.74963 5.04044 5.26400 5.26400 5.31067
1 1 N 1S -0.18831 0.12536 0.00000 0.00000 0.30282
2 2S 0.84893 0.03478 0.00000 0.00000 0.16392
3 3S 0.82895 -0.25379 0.00000 0.00000 -0.60249
4 4S 1.20345 -0.70673 0.00000 0.00000 0.03895
5 5PX 0.00000 0.00000 0.00000 0.37039 0.00000
6 5PY 0.00000 0.00000 0.37039 0.00000 0.00000
7 5PZ -0.37969 -0.25894 0.00000 0.00000 -0.16790
8 6PX 0.00000 0.00000 0.00000 -1.03027 0.00000
9 6PY 0.00000 0.00000 -1.03027 0.00000 0.00000
10 6PZ -0.06527 1.13283 0.00000 0.00000 1.10233
11 7PX 0.00000 0.00000 0.00000 -0.66199 0.00000
12 7PY 0.00000 0.00000 -0.66199 0.00000 0.00000
13 7PZ 0.06751 0.39412 0.00000 0.00000 0.22721
14 8D 0 0.61565 -0.02600 0.00000 0.00000 0.58978
15 8D+1 0.00000 0.00000 0.00000 -0.81534 0.00000
16 8D-1 0.00000 0.00000 -0.81534 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.60017 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.60017 0.00000
19 9D 0 -1.07917 -0.82248 0.00000 0.00000 -0.83400
20 9D+1 0.00000 0.00000 0.00000 1.18952 0.00000
21 9D-1 0.00000 0.00000 1.18952 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.56817 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.56817 0.00000
24 10F 0 0.32721 0.46557 0.00000 0.00000 -0.68023
25 10F+1 0.00000 0.00000 0.00000 -0.36323 0.00000
26 10F-1 0.00000 0.00000 -0.36323 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.34518 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.34518 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.52571 0.48627 0.00000 0.00000 -0.19981
31 2 H 1S -0.21559 0.03812 0.12240 0.00000 0.19194
32 2S -0.67524 0.32923 0.76086 0.00000 0.06458
33 3S -0.08579 0.02307 0.01820 0.00000 -0.06510
34 4PX 0.00000 0.00000 0.00000 0.15949 0.00000
35 4PY 0.26425 -0.24284 -0.32330 0.00000 -0.59068
36 4PZ -0.23079 0.04508 -0.10375 0.00000 0.07695
37 5PX 0.00000 0.00000 0.00000 0.56408 0.00000
38 5PY 0.21513 -0.16210 -0.09839 0.00000 0.07495
39 5PZ -0.42051 -0.39225 -0.02628 0.00000 -0.46520
40 6D 0 0.12301 0.02410 0.07795 0.00000 -0.35158
41 6D+1 0.00000 0.00000 0.00000 -0.14722 0.00000
42 6D-1 0.45932 0.43607 -0.03654 0.00000 0.11369
43 6D+2 0.24814 -0.45799 0.11767 0.00000 -0.19856
44 6D-2 0.00000 0.00000 0.00000 -0.33731 0.00000
45 3 H 1S -0.21559 0.03812 -0.06120 0.10600 0.19194
46 2S -0.67524 0.32923 -0.38043 0.65893 0.06458
47 3S -0.08579 0.02307 -0.00910 0.01576 -0.06510
48 4PX 0.22885 -0.21030 0.20906 -0.20260 -0.51154
49 4PY -0.13213 0.12142 0.03879 0.20906 0.29534
50 4PZ -0.23079 0.04508 0.05188 -0.08985 0.07695
51 5PX 0.18631 -0.14038 0.28686 0.06723 0.06491
52 5PY -0.10756 0.08105 0.39846 0.28686 -0.03748
53 5PZ -0.42051 -0.39225 0.01314 -0.02276 -0.46520
54 6D 0 0.12301 0.02410 -0.03897 0.06750 -0.35158
55 6D+1 0.39778 0.37764 -0.04793 -0.06421 0.09846
56 6D-1 -0.22966 -0.21803 -0.11955 -0.04793 -0.05685
57 6D+2 -0.12407 0.22899 -0.22357 -0.19701 0.09928
58 6D-2 0.21489 -0.39663 -0.19701 0.00392 -0.17196
59 4 H 1S -0.21559 0.03812 -0.06120 -0.10600 0.19194
60 2S -0.67524 0.32923 -0.38043 -0.65893 0.06458
61 3S -0.08579 0.02307 -0.00910 -0.01576 -0.06510
62 4PX -0.22885 0.21030 -0.20906 -0.20260 0.51154
63 4PY -0.13213 0.12142 0.03879 -0.20906 0.29534
64 4PZ -0.23079 0.04508 0.05188 0.08985 0.07695
65 5PX -0.18631 0.14038 -0.28686 0.06723 -0.06491
66 5PY -0.10756 0.08105 0.39846 -0.28686 -0.03748
67 5PZ -0.42051 -0.39225 0.01314 0.02276 -0.46520
68 6D 0 0.12301 0.02410 -0.03897 -0.06750 -0.35158
69 6D+1 -0.39778 -0.37764 0.04793 -0.06421 -0.09846
70 6D-1 -0.22966 -0.21803 -0.11955 0.04793 -0.05685
71 6D+2 -0.12407 0.22899 -0.22357 0.19701 0.09928
72 6D-2 -0.21489 0.39663 0.19701 0.00392 0.17196
61 62 63 64 65
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 5.72256 5.72256 5.88387 6.18407 6.18407
1 1 N 1S 0.00000 0.00000 0.10468 0.00000 0.00000
2 2S 0.00000 0.00000 -0.57050 0.00000 0.00000
3 3S 0.00000 0.00000 -0.66485 0.00000 0.00000
4 4S 0.00000 0.00000 -0.23836 0.00000 0.00000
5 5PX 0.00000 -0.84365 0.00000 0.00000 0.09779
6 5PY -0.84365 0.00000 0.00000 0.09779 0.00000
7 5PZ 0.00000 0.00000 0.46602 0.00000 0.00000
8 6PX 0.00000 2.19803 0.00000 0.00000 0.55099
9 6PY 2.19803 0.00000 0.00000 0.55099 0.00000
10 6PZ 0.00000 0.00000 -0.73915 0.00000 0.00000
11 7PX 0.00000 0.53161 0.00000 0.00000 0.08814
12 7PY 0.53161 0.00000 0.00000 0.08814 0.00000
13 7PZ 0.00000 0.00000 0.01917 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.82432 0.00000 0.00000
15 8D+1 0.00000 -0.10297 0.00000 0.00000 -0.56295
16 8D-1 -0.10297 0.00000 0.00000 -0.56295 0.00000
17 8D+2 0.46287 0.00000 0.00000 0.05259 0.00000
18 8D-2 0.00000 0.46287 0.00000 0.00000 0.05259
19 9D 0 0.00000 0.00000 0.09952 0.00000 0.00000
20 9D+1 0.00000 -0.70211 0.00000 0.00000 -0.66603
21 9D-1 -0.70211 0.00000 0.00000 -0.66603 0.00000
22 9D+2 -0.25066 0.00000 0.00000 1.05847 0.00000
23 9D-2 0.00000 -0.25066 0.00000 0.00000 1.05847
24 10F 0 0.00000 0.00000 0.49558 0.00000 0.00000
25 10F+1 0.00000 -0.51945 0.00000 0.00000 0.98513
26 10F-1 -0.51945 0.00000 0.00000 0.98513 0.00000
27 10F+2 -0.24314 0.00000 0.00000 -0.36353 0.00000
28 10F-2 0.00000 -0.24314 0.00000 0.00000 -0.36353
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.25381 0.00000 0.00000
31 2 H 1S -0.56485 0.00000 -0.17632 0.30210 0.00000
32 2S -0.89042 0.00000 0.37226 -0.51701 0.00000
33 3S 0.06394 0.00000 0.01448 0.03801 0.00000
34 4PX 0.00000 -0.31827 0.00000 0.00000 -0.42610
35 4PY 0.44492 0.00000 0.04858 0.26074 0.00000
36 4PZ -0.28471 0.00000 0.24709 0.41578 0.00000
37 5PX 0.00000 -0.45290 0.00000 0.00000 -0.35499
38 5PY -0.04729 0.00000 -0.21984 0.46079 0.00000
39 5PZ -0.21131 0.00000 0.26576 0.21607 0.00000
40 6D 0 -0.22658 0.00000 0.27516 0.58198 0.00000
41 6D+1 0.00000 -0.24633 0.00000 0.00000 -0.06272
42 6D-1 0.06754 0.00000 -0.52894 -0.30258 0.00000
43 6D+2 -0.33331 0.00000 -0.17661 0.45915 0.00000
44 6D-2 0.00000 0.75331 0.00000 0.00000 0.56826
45 3 H 1S 0.28243 -0.48918 -0.17632 -0.15105 0.26162
46 2S 0.44521 -0.77112 0.37226 0.25850 -0.44774
47 3S -0.03197 0.05537 0.01448 -0.01901 0.03292
48 4PX -0.33047 0.25413 0.04207 -0.29741 0.08903
49 4PY -0.12747 -0.33047 -0.02429 -0.25439 -0.29741
50 4PZ 0.14235 -0.24656 0.24709 -0.20789 0.36008
51 5PX -0.17563 -0.14869 -0.19039 -0.35324 0.25684
52 5PY -0.35149 -0.17563 0.10992 -0.15105 -0.35324
53 5PZ 0.10566 -0.18300 0.26576 -0.10803 0.18712
54 6D 0 0.11329 -0.19622 0.27516 -0.29099 0.50401
55 6D+1 -0.13591 -0.01093 -0.45808 0.10386 -0.24261
56 6D-1 -0.16786 -0.13591 0.26447 -0.12268 0.10386
57 6D+2 0.48166 0.47052 0.08831 0.54098 0.04725
58 6D-2 0.47052 -0.06165 -0.15295 0.04725 0.48642
59 4 H 1S 0.28243 0.48918 -0.17632 -0.15105 -0.26162
60 2S 0.44521 0.77112 0.37226 0.25850 0.44774
61 3S -0.03197 -0.05537 0.01448 -0.01901 -0.03292
62 4PX 0.33047 0.25413 -0.04207 0.29741 0.08903
63 4PY -0.12747 0.33047 -0.02429 -0.25439 0.29741
64 4PZ 0.14235 0.24656 0.24709 -0.20789 -0.36008
65 5PX 0.17563 -0.14869 0.19039 0.35324 0.25684
66 5PY -0.35149 0.17563 0.10992 -0.15105 0.35324
67 5PZ 0.10566 0.18300 0.26576 -0.10803 -0.18712
68 6D 0 0.11329 0.19622 0.27516 -0.29099 -0.50401
69 6D+1 0.13591 -0.01093 0.45808 -0.10386 -0.24261
70 6D-1 -0.16786 0.13591 0.26447 -0.12268 -0.10386
71 6D+2 0.48166 -0.47052 0.08831 0.54098 -0.04725
72 6D-2 -0.47052 -0.06165 0.15295 -0.04725 0.48642
66 67 68 69 70
(A1)--V (A2)--V (E)--V (E)--V (E)--V
Eigenvalues -- 6.25507 6.27988 6.35190 6.35190 7.26009
1 1 N 1S 0.19586 0.00000 0.00000 0.00000 0.00000
2 2S 1.39192 0.00000 0.00000 0.00000 0.00000
3 3S 0.32166 0.00000 0.00000 0.00000 0.00000
4 4S 2.56581 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.39962 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.39962 -0.32596
7 5PZ 0.02490 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.41240 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.41240 3.39602
10 6PZ -1.06738 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.33916 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.33916 0.78968
13 7PZ -0.80004 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.20089 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.34067 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.34067 -0.72678
17 8D+2 0.00000 0.00000 0.00000 0.51869 -0.90957
18 8D-2 0.00000 0.00000 0.51869 0.00000 0.00000
19 9D 0 0.54833 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 -0.90333 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.90333 -0.71939
22 9D+2 0.00000 0.00000 0.00000 -0.78532 -1.38468
23 9D-2 0.00000 0.00000 -0.78532 0.00000 0.00000
24 10F 0 -0.42089 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.67095 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.67095 -0.09963
27 10F+2 0.00000 0.00000 0.00000 0.95937 0.95128
28 10F-2 0.00000 0.00000 0.95937 0.00000 0.00000
29 10F+3 0.00000 1.53275 0.00000 0.00000 0.00000
30 10F-3 1.08096 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.69031 0.00000 0.00000 -0.78568 -0.74891
32 2S -1.63584 0.00000 0.00000 0.42800 -3.39482
33 3S -0.16266 0.00000 0.00000 -0.06480 -0.00283
34 4PX 0.00000 0.44620 0.29033 0.00000 0.00000
35 4PY -0.23137 0.00000 0.00000 0.27637 1.20602
36 4PZ 0.33585 0.00000 0.00000 0.35504 -0.49556
37 5PX 0.00000 0.20632 0.00685 0.00000 0.00000
38 5PY 1.00494 0.00000 0.00000 -0.53448 1.50158
39 5PZ -0.12388 0.00000 0.00000 0.38833 -0.66719
40 6D 0 0.30266 0.00000 0.00000 0.09615 0.23736
41 6D+1 0.00000 0.38823 0.25082 0.00000 0.00000
42 6D-1 -0.00221 0.00000 0.00000 -0.75074 0.48869
43 6D+2 0.42531 0.00000 0.00000 -0.21133 0.64717
44 6D-2 0.00000 -0.50629 -0.13681 0.00000 0.00000
45 3 H 1S 0.69031 0.00000 -0.68042 0.39284 0.37446
46 2S -1.63584 0.00000 0.37066 -0.21400 1.69741
47 3S -0.16266 0.00000 -0.05611 0.03240 0.00142
48 4PX -0.20037 -0.22310 0.27986 0.00604 -0.42618
49 4PY 0.11569 -0.38642 0.00604 0.28684 0.46785
50 4PZ 0.33585 0.00000 0.30747 -0.17752 0.24778
51 5PX 0.87031 -0.10316 -0.39915 0.23440 -0.57095
52 5PY -0.50247 -0.17868 0.23440 -0.12849 0.51266
53 5PZ -0.12388 0.00000 0.33631 -0.19417 0.33359
54 6D 0 0.30266 0.00000 0.08327 -0.04808 -0.11868
55 6D+1 -0.00192 -0.19411 -0.50035 0.43369 -0.18316
56 6D-1 0.00111 -0.33622 0.43369 0.00043 0.17145
57 6D+2 -0.21265 0.43846 0.03227 -0.15544 -0.07597
58 6D-2 0.36833 0.25314 -0.19270 0.03227 -0.41751
59 4 H 1S 0.69031 0.00000 0.68042 0.39284 0.37446
60 2S -1.63584 0.00000 -0.37066 -0.21400 1.69741
61 3S -0.16266 0.00000 0.05611 0.03240 0.00142
62 4PX 0.20037 -0.22310 0.27986 -0.00604 0.42618
63 4PY 0.11569 0.38642 -0.00604 0.28684 0.46785
64 4PZ 0.33585 0.00000 -0.30747 -0.17752 0.24778
65 5PX -0.87031 -0.10316 -0.39915 -0.23440 0.57095
66 5PY -0.50247 0.17868 -0.23440 -0.12849 0.51266
67 5PZ -0.12388 0.00000 -0.33631 -0.19417 0.33359
68 6D 0 0.30266 0.00000 -0.08327 -0.04808 -0.11868
69 6D+1 0.00192 -0.19411 -0.50035 -0.43369 0.18316
70 6D-1 0.00111 0.33622 -0.43369 0.00043 0.17145
71 6D+2 -0.21265 -0.43846 -0.03227 -0.15544 -0.07597
72 6D-2 -0.36833 0.25314 -0.19270 -0.03227 0.41751
71 72
(E)--V (A1)--V
Eigenvalues -- 7.26009 13.84156
1 1 N 1S 0.00000 1.95568
2 2S 0.00000 8.74411
3 3S 0.00000 -2.79082
4 4S 0.00000 7.41820
5 5PX -0.32596 0.00000
6 5PY 0.00000 0.00000
7 5PZ 0.00000 0.32600
8 6PX 3.39602 0.00000
9 6PY 0.00000 0.00000
10 6PZ 0.00000 -3.21782
11 7PX 0.78968 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 -1.82790
14 8D 0 0.00000 -0.27385
15 8D+1 -0.72678 0.00000
16 8D-1 0.00000 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 -0.90957 0.00000
19 9D 0 0.00000 -1.00552
20 9D+1 -0.71939 0.00000
21 9D-1 0.00000 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 -1.38468 0.00000
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72 6D-2 0.40613 -0.50028
Alpha Density Matrix:
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3 3S 0.01755 0.05792 0.01656
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55 6D+1 -0.00005 -0.00002 0.00003 0.00000 0.00001
56 6D-1 0.00001 0.00001 -0.00002 0.00000 0.00000
57 6D+2 0.00005 0.00002 -0.00001 0.00000 0.00000
58 6D-2 -0.00002 -0.00001 0.00003 -0.00001 0.00001
59 4 H 1S 0.00156 0.00067 0.00116 0.00048 0.00024
60 2S 0.00255 0.00110 0.00190 0.00048 0.00039
61 3S 0.00095 0.00041 0.00071 0.00011 0.00014
62 4PX 0.00017 0.00007 0.00008 0.00005 0.00002
63 4PY -0.00001 0.00000 0.00007 0.00003 0.00001
64 4PZ 0.00008 0.00004 0.00006 -0.00001 0.00001
65 5PX 0.00035 0.00015 0.00014 0.00003 0.00003
66 5PY -0.00009 -0.00004 0.00015 0.00002 0.00003
67 5PZ 0.00013 0.00006 0.00010 -0.00008 0.00002
68 6D 0 -0.00002 -0.00001 -0.00001 -0.00001 0.00000
69 6D+1 0.00005 0.00002 0.00003 0.00000 0.00001
70 6D-1 0.00001 0.00001 0.00002 0.00000 0.00000
71 6D+2 0.00005 0.00002 0.00001 0.00000 0.00000
72 6D-2 0.00002 0.00001 0.00003 0.00001 0.00001
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
31 2 H 1S -0.00027 -0.00003 0.00000 0.00000 -0.00033
32 2S -0.00045 -0.00006 0.00000 0.00000 -0.00032
33 3S -0.00017 -0.00002 0.00000 0.00000 -0.00004
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00002 0.00000 0.00000 0.00000 0.00004
36 4PZ -0.00001 0.00000 0.00000 0.00000 -0.00001
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00005 0.00001 0.00000 0.00000 0.00003
39 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00014 0.00002 -0.00003 0.00000 -0.00033
46 2S 0.00022 0.00003 -0.00005 0.00000 -0.00032
47 3S 0.00008 0.00001 -0.00002 0.00000 -0.00004
48 4PX -0.00001 0.00000 0.00000 0.00000 0.00003
49 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
50 4PZ 0.00001 0.00000 0.00000 0.00000 -0.00001
51 5PX -0.00003 0.00000 0.00000 0.00000 0.00003
52 5PY -0.00001 0.00000 0.00000 0.00000 -0.00002
53 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 4 H 1S 0.00014 0.00002 0.00003 0.00000 -0.00033
60 2S 0.00022 0.00003 0.00005 0.00000 -0.00032
61 3S 0.00008 0.00001 0.00002 0.00000 -0.00004
62 4PX 0.00001 0.00000 0.00000 0.00000 -0.00003
63 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
64 4PZ 0.00001 0.00000 0.00000 0.00000 -0.00001
65 5PX 0.00003 0.00000 0.00000 0.00000 -0.00003
66 5PY -0.00001 0.00000 0.00000 0.00000 -0.00002
67 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03671
32 2S 0.05371 0.08161
33 3S 0.01814 0.02857 0.01051
34 4PX 0.00000 0.00000 0.00000 0.00003
35 4PY -0.00349 -0.00500 -0.00166 0.00000 0.00034
36 4PZ 0.00149 0.00241 0.00079 0.00000 -0.00013
37 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
38 5PY -0.00531 -0.00817 -0.00286 0.00000 0.00049
39 5PZ 0.00146 0.00291 0.00100 0.00000 -0.00010
40 6D 0 -0.00046 -0.00066 -0.00024 0.00000 0.00005
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00086 -0.00141 -0.00050 0.00000 0.00008
43 6D+2 -0.00098 -0.00151 -0.00054 0.00000 0.00009
44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
45 3 H 1S -0.00390 -0.01266 -0.00655 0.00079 0.00013
46 2S -0.01266 -0.02687 -0.01177 0.00129 0.00091
47 3S -0.00655 -0.01177 -0.00449 0.00048 0.00054
48 4PX 0.00050 0.00143 0.00071 -0.00005 -0.00002
49 4PY 0.00062 0.00066 0.00015 0.00005 -0.00007
50 4PZ -0.00071 -0.00119 -0.00055 0.00004 0.00007
51 5PX 0.00240 0.00436 0.00177 -0.00009 -0.00020
52 5PY 0.00115 0.00163 0.00052 0.00010 -0.00011
53 5PZ -0.00202 -0.00277 -0.00111 0.00007 0.00021
54 6D 0 0.00001 0.00011 0.00004 -0.00001 0.00000
55 6D+1 0.00044 0.00071 0.00029 -0.00002 -0.00004
56 6D-1 -0.00013 -0.00022 -0.00009 0.00001 0.00001
57 6D+2 -0.00038 -0.00068 -0.00026 0.00001 0.00003
58 6D-2 0.00007 0.00021 0.00010 -0.00002 0.00000
59 4 H 1S -0.00390 -0.01266 -0.00655 -0.00079 0.00013
60 2S -0.01266 -0.02687 -0.01177 -0.00129 0.00091
61 3S -0.00655 -0.01177 -0.00449 -0.00048 0.00054
62 4PX -0.00050 -0.00143 -0.00071 -0.00005 0.00002
63 4PY 0.00062 0.00066 0.00015 -0.00005 -0.00007
64 4PZ -0.00071 -0.00119 -0.00055 -0.00004 0.00007
65 5PX -0.00240 -0.00436 -0.00177 -0.00009 0.00020
66 5PY 0.00115 0.00163 0.00052 -0.00010 -0.00011
67 5PZ -0.00202 -0.00277 -0.00111 -0.00007 0.00021
68 6D 0 0.00001 0.00011 0.00004 0.00001 0.00000
69 6D+1 -0.00044 -0.00071 -0.00029 -0.00002 0.00004
70 6D-1 -0.00013 -0.00022 -0.00009 -0.00001 0.00001
71 6D+2 -0.00038 -0.00068 -0.00026 -0.00001 0.00003
72 6D-2 -0.00007 -0.00021 -0.00010 -0.00002 0.00000
36 37 38 39 40
36 4PZ 0.00013
37 5PX 0.00000 0.00024
38 5PY -0.00026 0.00000 0.00083
39 5PZ 0.00025 0.00000 -0.00036 0.00058
40 6D 0 0.00000 0.00000 0.00006 0.00002 0.00001
41 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
42 6D-1 -0.00006 0.00000 0.00015 -0.00011 0.00001
43 6D+2 -0.00004 0.00000 0.00015 -0.00005 0.00001
44 6D-2 0.00000 -0.00003 0.00000 0.00000 0.00000
45 3 H 1S -0.00071 0.00220 0.00150 -0.00202 0.00001
46 2S -0.00119 0.00359 0.00296 -0.00277 0.00011
47 3S -0.00055 0.00134 0.00128 -0.00111 0.00004
48 4PX 0.00008 -0.00015 -0.00017 0.00021 0.00000
49 4PY 0.00000 0.00013 -0.00006 -0.00005 -0.00001
50 4PZ 0.00001 0.00012 0.00010 0.00006 0.00002
51 5PX 0.00015 -0.00026 -0.00046 0.00029 -0.00003
52 5PY 0.00005 0.00029 -0.00016 0.00005 -0.00001
53 5PZ 0.00006 0.00019 0.00022 0.00028 0.00006
54 6D 0 0.00002 -0.00003 -0.00002 0.00006 0.00000
55 6D+1 0.00001 -0.00006 -0.00007 0.00000 -0.00001
56 6D-1 0.00000 0.00004 0.00002 0.00001 0.00000
57 6D+2 -0.00003 0.00002 0.00007 -0.00005 0.00000
58 6D-2 0.00001 -0.00007 -0.00003 0.00004 0.00000
59 4 H 1S -0.00071 -0.00220 0.00150 -0.00202 0.00001
60 2S -0.00119 -0.00359 0.00296 -0.00277 0.00011
61 3S -0.00055 -0.00134 0.00128 -0.00111 0.00004
62 4PX -0.00008 -0.00015 0.00017 -0.00021 0.00000
63 4PY 0.00000 -0.00013 -0.00006 -0.00005 -0.00001
64 4PZ 0.00001 -0.00012 0.00010 0.00006 0.00002
65 5PX -0.00015 -0.00026 0.00046 -0.00029 0.00003
66 5PY 0.00005 -0.00029 -0.00016 0.00005 -0.00001
67 5PZ 0.00006 -0.00019 0.00022 0.00028 0.00006
68 6D 0 0.00002 0.00003 -0.00002 0.00006 0.00000
69 6D+1 -0.00001 -0.00006 0.00007 0.00000 0.00001
70 6D-1 0.00000 -0.00004 0.00002 0.00001 0.00000
71 6D+2 -0.00003 -0.00002 0.00007 -0.00005 0.00000
72 6D-2 -0.00001 -0.00007 0.00003 -0.00004 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00003
43 6D+2 0.00000 0.00003 0.00003
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00010 0.00044 0.00026 -0.00030 0.03671
46 2S 0.00017 0.00072 0.00052 -0.00048 0.05371
47 3S 0.00006 0.00030 0.00022 -0.00018 0.01814
48 4PX -0.00001 -0.00005 -0.00003 0.00002 -0.00302
49 4PY 0.00001 0.00000 -0.00001 -0.00002 0.00175
50 4PZ 0.00001 0.00001 0.00003 -0.00002 0.00149
51 5PX -0.00001 -0.00010 -0.00008 0.00003 -0.00460
52 5PY 0.00001 -0.00003 -0.00003 -0.00004 0.00265
53 5PZ 0.00001 0.00000 0.00006 -0.00003 0.00146
54 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00046
55 6D+1 0.00000 -0.00001 -0.00001 0.00001 -0.00074
56 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00043
57 6D+2 0.00000 0.00002 0.00001 0.00000 0.00049
58 6D-2 0.00000 -0.00001 0.00000 0.00001 -0.00085
59 4 H 1S -0.00010 0.00044 0.00026 0.00030 -0.00390
60 2S -0.00017 0.00072 0.00052 0.00048 -0.01266
61 3S -0.00006 0.00030 0.00022 0.00018 -0.00655
62 4PX -0.00001 0.00005 0.00003 0.00002 0.00028
63 4PY -0.00001 0.00000 -0.00001 0.00002 -0.00075
64 4PZ -0.00001 0.00001 0.00003 0.00002 -0.00071
65 5PX -0.00001 0.00010 0.00008 0.00003 -0.00020
66 5PY -0.00001 -0.00003 -0.00003 0.00004 -0.00265
67 5PZ -0.00001 0.00000 0.00006 0.00003 -0.00202
68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
69 6D+1 0.00000 0.00001 0.00001 0.00001 -0.00033
70 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00031
71 6D+2 0.00000 0.00002 0.00001 0.00000 0.00013
72 6D-2 0.00000 0.00001 0.00000 0.00001 -0.00037
46 47 48 49 50
46 2S 0.08161
47 3S 0.02857 0.01051
48 4PX -0.00433 -0.00144 0.00026
49 4PY 0.00250 0.00083 -0.00013 0.00011
50 4PZ 0.00241 0.00079 -0.00011 0.00007 0.00013
51 5PX -0.00708 -0.00248 0.00039 -0.00018 -0.00023
52 5PY 0.00408 0.00143 -0.00018 0.00019 0.00013
53 5PZ 0.00291 0.00100 -0.00009 0.00005 0.00025
54 6D 0 -0.00066 -0.00024 0.00004 -0.00002 0.00000
55 6D+1 -0.00122 -0.00043 0.00006 -0.00003 -0.00005
56 6D-1 0.00070 0.00025 -0.00003 0.00002 0.00003
57 6D+2 0.00075 0.00027 -0.00004 0.00001 0.00002
58 6D-2 -0.00130 -0.00046 0.00007 -0.00004 -0.00004
59 4 H 1S -0.01266 -0.00655 -0.00028 -0.00075 -0.00071
60 2S -0.02687 -0.01177 0.00015 -0.00157 -0.00119
61 3S -0.01177 -0.00449 0.00023 -0.00068 -0.00055
62 4PX -0.00015 -0.00023 -0.00007 -0.00004 -0.00004
63 4PY -0.00157 -0.00068 0.00004 -0.00005 -0.00007
64 4PZ -0.00119 -0.00055 0.00004 -0.00007 0.00001
65 5PX -0.00076 -0.00044 -0.00006 -0.00012 -0.00003
66 5PY -0.00459 -0.00180 0.00018 -0.00014 -0.00016
67 5PZ -0.00277 -0.00111 0.00015 -0.00016 0.00006
68 6D 0 0.00011 0.00004 0.00001 0.00001 0.00002
69 6D+1 -0.00054 -0.00023 0.00002 -0.00004 0.00000
70 6D-1 -0.00051 -0.00020 0.00002 -0.00002 -0.00001
71 6D+2 0.00016 0.00005 -0.00002 -0.00001 0.00000
72 6D-2 -0.00069 -0.00028 0.00002 -0.00003 -0.00003
51 52 53 54 55
51 5PX 0.00068
52 5PY -0.00026 0.00039
53 5PZ -0.00031 0.00018 0.00058
54 6D 0 0.00005 -0.00003 0.00002 0.00001
55 6D+1 0.00011 -0.00006 -0.00010 0.00001 0.00002
56 6D-1 -0.00006 0.00005 0.00006 0.00000 -0.00001
57 6D+2 -0.00008 0.00001 0.00002 -0.00001 -0.00001
58 6D-2 0.00010 -0.00008 -0.00004 0.00001 0.00002
59 4 H 1S 0.00020 -0.00265 -0.00202 0.00001 0.00033
60 2S 0.00076 -0.00459 -0.00277 0.00011 0.00054
61 3S 0.00044 -0.00180 -0.00111 0.00004 0.00023
62 4PX -0.00006 -0.00018 -0.00015 -0.00001 0.00002
63 4PY 0.00012 -0.00014 -0.00016 0.00001 0.00004
64 4PZ 0.00003 -0.00016 0.00006 0.00002 0.00000
65 5PX -0.00011 -0.00037 -0.00010 0.00000 0.00001
66 5PY 0.00037 -0.00031 -0.00028 0.00003 0.00008
67 5PZ 0.00010 -0.00028 0.00028 0.00006 0.00000
68 6D 0 0.00000 0.00003 0.00006 0.00000 -0.00001
69 6D+1 0.00001 -0.00008 0.00000 0.00001 0.00000
70 6D-1 0.00003 -0.00005 -0.00001 0.00001 0.00001
71 6D+2 -0.00004 -0.00003 -0.00001 0.00000 0.00000
72 6D-2 0.00004 -0.00008 -0.00006 0.00000 0.00001
56 57 58 59 60
56 6D-1 0.00001
57 6D+2 0.00001 0.00001
58 6D-2 -0.00001 -0.00001 0.00002
59 4 H 1S -0.00031 0.00013 0.00037 0.03671
60 2S -0.00051 0.00016 0.00069 0.05371 0.08161
61 3S -0.00020 0.00005 0.00028 0.01814 0.02857
62 4PX -0.00002 0.00002 0.00002 0.00302 0.00433
63 4PY -0.00002 -0.00001 0.00003 0.00175 0.00250
64 4PZ -0.00001 0.00000 0.00003 0.00149 0.00241
65 5PX -0.00003 0.00004 0.00004 0.00460 0.00708
66 5PY -0.00005 -0.00003 0.00008 0.00265 0.00408
67 5PZ -0.00001 -0.00001 0.00006 0.00146 0.00291
68 6D 0 0.00001 0.00000 0.00000 -0.00046 -0.00066
69 6D+1 -0.00001 0.00000 0.00001 0.00074 0.00122
70 6D-1 -0.00001 0.00000 0.00001 0.00043 0.00070
71 6D+2 0.00000 0.00001 0.00000 0.00049 0.00075
72 6D-2 -0.00001 0.00000 0.00001 0.00085 0.00130
61 62 63 64 65
61 3S 0.01051
62 4PX 0.00144 0.00026
63 4PY 0.00083 0.00013 0.00011
64 4PZ 0.00079 0.00011 0.00007 0.00013
65 5PX 0.00248 0.00039 0.00018 0.00023 0.00068
66 5PY 0.00143 0.00018 0.00019 0.00013 0.00026
67 5PZ 0.00100 0.00009 0.00005 0.00025 0.00031
68 6D 0 -0.00024 -0.00004 -0.00002 0.00000 -0.00005
69 6D+1 0.00043 0.00006 0.00003 0.00005 0.00011
70 6D-1 0.00025 0.00003 0.00002 0.00003 0.00006
71 6D+2 0.00027 0.00004 0.00001 0.00002 0.00008
72 6D-2 0.00046 0.00007 0.00004 0.00004 0.00010
66 67 68 69 70
66 5PY 0.00039
67 5PZ 0.00018 0.00058
68 6D 0 -0.00003 0.00002 0.00001
69 6D+1 0.00006 0.00010 -0.00001 0.00002
70 6D-1 0.00005 0.00006 0.00000 0.00001 0.00001
71 6D+2 0.00001 0.00002 -0.00001 0.00001 0.00001
72 6D-2 0.00008 0.00004 -0.00001 0.00002 0.00001
71 72
71 6D+2 0.00001
72 6D-2 0.00001 0.00002
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99497
2 2S -0.10237 0.23081
3 3S 0.01755 0.05792 0.01656
4 4S -0.05345 0.13516 0.03491 0.08865
5 5PX 0.00000 0.00000 0.00000 0.00000 0.06402
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01249 0.02955 0.00956 0.04617 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07655
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01074 0.03404 0.01147 0.05723 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03841
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.02145 0.05730 0.01716 0.06910 0.00000
14 8D 0 0.00076 -0.00216 -0.00057 -0.00154 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00304
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00232
19 9D 0 0.00196 -0.00480 -0.00132 -0.00425 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00479
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00206
24 10F 0 -0.00031 0.00093 0.00020 0.00007 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00042
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00005
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00043 -0.00166 -0.00042 -0.00083 0.00000
31 2 H 1S -0.01325 0.03196 0.00755 0.01171 0.00000
32 2S -0.01241 0.03063 0.00722 0.01092 0.00000
33 3S -0.00046 0.00039 -0.00008 -0.00197 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00140
35 4PY 0.00157 -0.00342 -0.00079 -0.00118 0.00000
36 4PZ -0.00117 0.00267 0.00071 0.00203 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00390
38 5PY 0.00107 -0.00334 -0.00083 -0.00154 0.00000
39 5PZ -0.00125 0.00333 0.00098 0.00373 0.00000
40 6D 0 -0.00004 0.00018 0.00006 0.00034 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00018
42 6D-1 0.00056 -0.00071 -0.00018 -0.00056 0.00000
43 6D+2 0.00037 -0.00037 -0.00007 -0.00007 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00053
45 3 H 1S -0.01325 0.03196 0.00755 0.01171 0.03605
46 2S -0.01241 0.03063 0.00722 0.01092 0.05893
47 3S -0.00046 0.00039 -0.00008 -0.00197 0.02191
48 4PX 0.00136 -0.00296 -0.00069 -0.00103 -0.00243
49 4PY -0.00079 0.00171 0.00040 0.00059 0.00221
50 4PZ -0.00117 0.00267 0.00071 0.00203 0.00196
51 5PX 0.00093 -0.00289 -0.00071 -0.00133 -0.00426
52 5PY -0.00054 0.00167 0.00041 0.00077 0.00471
53 5PZ -0.00125 0.00333 0.00098 0.00373 0.00309
54 6D 0 -0.00004 0.00018 0.00006 0.00034 -0.00042
55 6D+1 0.00048 -0.00062 -0.00015 -0.00049 -0.00096
56 6D-1 -0.00028 0.00036 0.00009 0.00028 0.00066
57 6D+2 -0.00019 0.00019 0.00004 0.00004 0.00032
58 6D-2 0.00032 -0.00032 -0.00006 -0.00006 -0.00109
59 4 H 1S -0.01325 0.03196 0.00755 0.01171 -0.03605
60 2S -0.01241 0.03063 0.00722 0.01092 -0.05893
61 3S -0.00046 0.00039 -0.00008 -0.00197 -0.02191
62 4PX -0.00136 0.00296 0.00069 0.00103 -0.00243
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62 4PX -0.00050 -0.00143 -0.00071 -0.00005 0.00002
63 4PY 0.00062 0.00066 0.00015 -0.00005 -0.00007
64 4PZ -0.00071 -0.00119 -0.00055 -0.00004 0.00007
65 5PX -0.00240 -0.00436 -0.00177 -0.00009 0.00020
66 5PY 0.00115 0.00163 0.00052 -0.00010 -0.00011
67 5PZ -0.00202 -0.00277 -0.00111 -0.00007 0.00021
68 6D 0 0.00001 0.00011 0.00004 0.00001 0.00000
69 6D+1 -0.00044 -0.00071 -0.00029 -0.00002 0.00004
70 6D-1 -0.00013 -0.00022 -0.00009 -0.00001 0.00001
71 6D+2 -0.00038 -0.00068 -0.00026 -0.00001 0.00003
72 6D-2 -0.00007 -0.00021 -0.00010 -0.00002 0.00000
36 37 38 39 40
36 4PZ 0.00013
37 5PX 0.00000 0.00024
38 5PY -0.00026 0.00000 0.00083
39 5PZ 0.00025 0.00000 -0.00036 0.00058
40 6D 0 0.00000 0.00000 0.00006 0.00002 0.00001
41 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
42 6D-1 -0.00006 0.00000 0.00015 -0.00011 0.00001
43 6D+2 -0.00004 0.00000 0.00015 -0.00005 0.00001
44 6D-2 0.00000 -0.00003 0.00000 0.00000 0.00000
45 3 H 1S -0.00071 0.00220 0.00150 -0.00202 0.00001
46 2S -0.00119 0.00359 0.00296 -0.00277 0.00011
47 3S -0.00055 0.00134 0.00128 -0.00111 0.00004
48 4PX 0.00008 -0.00015 -0.00017 0.00021 0.00000
49 4PY 0.00000 0.00013 -0.00006 -0.00005 -0.00001
50 4PZ 0.00001 0.00012 0.00010 0.00006 0.00002
51 5PX 0.00015 -0.00026 -0.00046 0.00029 -0.00003
52 5PY 0.00005 0.00029 -0.00016 0.00005 -0.00001
53 5PZ 0.00006 0.00019 0.00022 0.00028 0.00006
54 6D 0 0.00002 -0.00003 -0.00002 0.00006 0.00000
55 6D+1 0.00001 -0.00006 -0.00007 0.00000 -0.00001
56 6D-1 0.00000 0.00004 0.00002 0.00001 0.00000
57 6D+2 -0.00003 0.00002 0.00007 -0.00005 0.00000
58 6D-2 0.00001 -0.00007 -0.00003 0.00004 0.00000
59 4 H 1S -0.00071 -0.00220 0.00150 -0.00202 0.00001
60 2S -0.00119 -0.00359 0.00296 -0.00277 0.00011
61 3S -0.00055 -0.00134 0.00128 -0.00111 0.00004
62 4PX -0.00008 -0.00015 0.00017 -0.00021 0.00000
63 4PY 0.00000 -0.00013 -0.00006 -0.00005 -0.00001
64 4PZ 0.00001 -0.00012 0.00010 0.00006 0.00002
65 5PX -0.00015 -0.00026 0.00046 -0.00029 0.00003
66 5PY 0.00005 -0.00029 -0.00016 0.00005 -0.00001
67 5PZ 0.00006 -0.00019 0.00022 0.00028 0.00006
68 6D 0 0.00002 0.00003 -0.00002 0.00006 0.00000
69 6D+1 -0.00001 -0.00006 0.00007 0.00000 0.00001
70 6D-1 0.00000 -0.00004 0.00002 0.00001 0.00000
71 6D+2 -0.00003 -0.00002 0.00007 -0.00005 0.00000
72 6D-2 -0.00001 -0.00007 0.00003 -0.00004 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00003
43 6D+2 0.00000 0.00003 0.00003
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00010 0.00044 0.00026 -0.00030 0.03671
46 2S 0.00017 0.00072 0.00052 -0.00048 0.05371
47 3S 0.00006 0.00030 0.00022 -0.00018 0.01814
48 4PX -0.00001 -0.00005 -0.00003 0.00002 -0.00302
49 4PY 0.00001 0.00000 -0.00001 -0.00002 0.00175
50 4PZ 0.00001 0.00001 0.00003 -0.00002 0.00149
51 5PX -0.00001 -0.00010 -0.00008 0.00003 -0.00460
52 5PY 0.00001 -0.00003 -0.00003 -0.00004 0.00265
53 5PZ 0.00001 0.00000 0.00006 -0.00003 0.00146
54 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00046
55 6D+1 0.00000 -0.00001 -0.00001 0.00001 -0.00074
56 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00043
57 6D+2 0.00000 0.00002 0.00001 0.00000 0.00049
58 6D-2 0.00000 -0.00001 0.00000 0.00001 -0.00085
59 4 H 1S -0.00010 0.00044 0.00026 0.00030 -0.00390
60 2S -0.00017 0.00072 0.00052 0.00048 -0.01266
61 3S -0.00006 0.00030 0.00022 0.00018 -0.00655
62 4PX -0.00001 0.00005 0.00003 0.00002 0.00028
63 4PY -0.00001 0.00000 -0.00001 0.00002 -0.00075
64 4PZ -0.00001 0.00001 0.00003 0.00002 -0.00071
65 5PX -0.00001 0.00010 0.00008 0.00003 -0.00020
66 5PY -0.00001 -0.00003 -0.00003 0.00004 -0.00265
67 5PZ -0.00001 0.00000 0.00006 0.00003 -0.00202
68 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
69 6D+1 0.00000 0.00001 0.00001 0.00001 -0.00033
70 6D-1 0.00000 0.00000 0.00000 0.00001 -0.00031
71 6D+2 0.00000 0.00002 0.00001 0.00000 0.00013
72 6D-2 0.00000 0.00001 0.00000 0.00001 -0.00037
46 47 48 49 50
46 2S 0.08161
47 3S 0.02857 0.01051
48 4PX -0.00433 -0.00144 0.00026
49 4PY 0.00250 0.00083 -0.00013 0.00011
50 4PZ 0.00241 0.00079 -0.00011 0.00007 0.00013
51 5PX -0.00708 -0.00248 0.00039 -0.00018 -0.00023
52 5PY 0.00408 0.00143 -0.00018 0.00019 0.00013
53 5PZ 0.00291 0.00100 -0.00009 0.00005 0.00025
54 6D 0 -0.00066 -0.00024 0.00004 -0.00002 0.00000
55 6D+1 -0.00122 -0.00043 0.00006 -0.00003 -0.00005
56 6D-1 0.00070 0.00025 -0.00003 0.00002 0.00003
57 6D+2 0.00075 0.00027 -0.00004 0.00001 0.00002
58 6D-2 -0.00130 -0.00046 0.00007 -0.00004 -0.00004
59 4 H 1S -0.01266 -0.00655 -0.00028 -0.00075 -0.00071
60 2S -0.02687 -0.01177 0.00015 -0.00157 -0.00119
61 3S -0.01177 -0.00449 0.00023 -0.00068 -0.00055
62 4PX -0.00015 -0.00023 -0.00007 -0.00004 -0.00004
63 4PY -0.00157 -0.00068 0.00004 -0.00005 -0.00007
64 4PZ -0.00119 -0.00055 0.00004 -0.00007 0.00001
65 5PX -0.00076 -0.00044 -0.00006 -0.00012 -0.00003
66 5PY -0.00459 -0.00180 0.00018 -0.00014 -0.00016
67 5PZ -0.00277 -0.00111 0.00015 -0.00016 0.00006
68 6D 0 0.00011 0.00004 0.00001 0.00001 0.00002
69 6D+1 -0.00054 -0.00023 0.00002 -0.00004 0.00000
70 6D-1 -0.00051 -0.00020 0.00002 -0.00002 -0.00001
71 6D+2 0.00016 0.00005 -0.00002 -0.00001 0.00000
72 6D-2 -0.00069 -0.00028 0.00002 -0.00003 -0.00003
51 52 53 54 55
51 5PX 0.00068
52 5PY -0.00026 0.00039
53 5PZ -0.00031 0.00018 0.00058
54 6D 0 0.00005 -0.00003 0.00002 0.00001
55 6D+1 0.00011 -0.00006 -0.00010 0.00001 0.00002
56 6D-1 -0.00006 0.00005 0.00006 0.00000 -0.00001
57 6D+2 -0.00008 0.00001 0.00002 -0.00001 -0.00001
58 6D-2 0.00010 -0.00008 -0.00004 0.00001 0.00002
59 4 H 1S 0.00020 -0.00265 -0.00202 0.00001 0.00033
60 2S 0.00076 -0.00459 -0.00277 0.00011 0.00054
61 3S 0.00044 -0.00180 -0.00111 0.00004 0.00023
62 4PX -0.00006 -0.00018 -0.00015 -0.00001 0.00002
63 4PY 0.00012 -0.00014 -0.00016 0.00001 0.00004
64 4PZ 0.00003 -0.00016 0.00006 0.00002 0.00000
65 5PX -0.00011 -0.00037 -0.00010 0.00000 0.00001
66 5PY 0.00037 -0.00031 -0.00028 0.00003 0.00008
67 5PZ 0.00010 -0.00028 0.00028 0.00006 0.00000
68 6D 0 0.00000 0.00003 0.00006 0.00000 -0.00001
69 6D+1 0.00001 -0.00008 0.00000 0.00001 0.00000
70 6D-1 0.00003 -0.00005 -0.00001 0.00001 0.00001
71 6D+2 -0.00004 -0.00003 -0.00001 0.00000 0.00000
72 6D-2 0.00004 -0.00008 -0.00006 0.00000 0.00001
56 57 58 59 60
56 6D-1 0.00001
57 6D+2 0.00001 0.00001
58 6D-2 -0.00001 -0.00001 0.00002
59 4 H 1S -0.00031 0.00013 0.00037 0.03671
60 2S -0.00051 0.00016 0.00069 0.05371 0.08161
61 3S -0.00020 0.00005 0.00028 0.01814 0.02857
62 4PX -0.00002 0.00002 0.00002 0.00302 0.00433
63 4PY -0.00002 -0.00001 0.00003 0.00175 0.00250
64 4PZ -0.00001 0.00000 0.00003 0.00149 0.00241
65 5PX -0.00003 0.00004 0.00004 0.00460 0.00708
66 5PY -0.00005 -0.00003 0.00008 0.00265 0.00408
67 5PZ -0.00001 -0.00001 0.00006 0.00146 0.00291
68 6D 0 0.00001 0.00000 0.00000 -0.00046 -0.00066
69 6D+1 -0.00001 0.00000 0.00001 0.00074 0.00122
70 6D-1 -0.00001 0.00000 0.00001 0.00043 0.00070
71 6D+2 0.00000 0.00001 0.00000 0.00049 0.00075
72 6D-2 -0.00001 0.00000 0.00001 0.00085 0.00130
61 62 63 64 65
61 3S 0.01051
62 4PX 0.00144 0.00026
63 4PY 0.00083 0.00013 0.00011
64 4PZ 0.00079 0.00011 0.00007 0.00013
65 5PX 0.00248 0.00039 0.00018 0.00023 0.00068
66 5PY 0.00143 0.00018 0.00019 0.00013 0.00026
67 5PZ 0.00100 0.00009 0.00005 0.00025 0.00031
68 6D 0 -0.00024 -0.00004 -0.00002 0.00000 -0.00005
69 6D+1 0.00043 0.00006 0.00003 0.00005 0.00011
70 6D-1 0.00025 0.00003 0.00002 0.00003 0.00006
71 6D+2 0.00027 0.00004 0.00001 0.00002 0.00008
72 6D-2 0.00046 0.00007 0.00004 0.00004 0.00010
66 67 68 69 70
66 5PY 0.00039
67 5PZ 0.00018 0.00058
68 6D 0 -0.00003 0.00002 0.00001
69 6D+1 0.00006 0.00010 -0.00001 0.00002
70 6D-1 0.00005 0.00006 0.00000 0.00001 0.00001
71 6D+2 0.00001 0.00002 -0.00001 0.00001 0.00001
72 6D-2 0.00008 0.00004 -0.00001 0.00002 0.00001
71 72
71 6D+2 0.00001
72 6D-2 0.00001 0.00002
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 1.98994
2 2S -0.02101 0.46161
3 3S 0.01840 0.08786 0.03311
4 4S -0.01575 0.22484 0.03686 0.17729
5 5PX 0.00000 0.00000 0.00000 0.00000 0.12803
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09331
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01669
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00029 0.01474 0.00139 0.00685 0.00000
32 2S -0.00176 0.02890 0.00397 0.01333 0.00000
33 3S -0.00006 0.00037 -0.00004 -0.00292 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
35 4PY -0.00008 0.00164 0.00026 0.00031 0.00000
36 4PZ -0.00003 0.00055 0.00010 0.00023 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00111
38 5PY -0.00029 0.00362 0.00072 0.00122 0.00000
39 5PZ -0.00015 0.00155 0.00037 0.00127 0.00000
40 6D 0 0.00000 -0.00002 -0.00001 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003
42 6D-1 -0.00008 0.00020 0.00007 0.00004 0.00000
43 6D+2 -0.00006 0.00012 0.00003 0.00001 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00017
45 3 H 1S -0.00029 0.01474 0.00139 0.00685 0.00652
46 2S -0.00176 0.02890 0.00397 0.01333 0.01481
47 3S -0.00006 0.00037 -0.00004 -0.00292 0.00186
48 4PX -0.00006 0.00123 0.00020 0.00023 0.00062
49 4PY -0.00002 0.00041 0.00007 0.00008 0.00045
50 4PZ -0.00003 0.00055 0.00010 0.00023 0.00034
51 5PX -0.00022 0.00271 0.00054 0.00091 0.00061
52 5PY -0.00007 0.00090 0.00018 0.00030 0.00116
53 5PZ -0.00015 0.00155 0.00037 0.00127 0.00065
54 6D 0 0.00000 -0.00002 -0.00001 -0.00001 0.00002
55 6D+1 -0.00006 0.00015 0.00005 0.00003 0.00029
56 6D-1 -0.00002 0.00005 0.00002 0.00001 0.00017
57 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
58 6D-2 -0.00004 0.00009 0.00003 0.00001 0.00038
59 4 H 1S -0.00029 0.01474 0.00139 0.00685 0.00652
60 2S -0.00176 0.02890 0.00397 0.01333 0.01481
61 3S -0.00006 0.00037 -0.00004 -0.00292 0.00186
62 4PX -0.00006 0.00123 0.00020 0.00023 0.00062
63 4PY -0.00002 0.00041 0.00007 0.00008 0.00045
64 4PZ -0.00003 0.00055 0.00010 0.00023 0.00034
65 5PX -0.00022 0.00271 0.00054 0.00091 0.00061
66 5PY -0.00007 0.00090 0.00018 0.00030 0.00116
67 5PZ -0.00015 0.00155 0.00037 0.00127 0.00065
68 6D 0 0.00000 -0.00002 -0.00001 -0.00001 0.00002
69 6D+1 -0.00006 0.00015 0.00005 0.00003 0.00029
70 6D-1 -0.00002 0.00005 0.00002 0.00001 0.00017
71 6D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
72 6D-2 -0.00004 0.00009 0.00003 0.00001 0.00038
6 7 8 9 10
6 5PY 0.12803
7 5PZ 0.00000 0.18383
8 6PX 0.00000 0.00000 0.18307
9 6PY 0.09331 0.00000 0.00000 0.18307
10 6PZ 0.00000 0.14404 0.00000 0.00000 0.30401
11 7PX 0.00000 0.00000 0.06131 0.00000 0.00000
12 7PY 0.01669 0.00000 0.00000 0.06131 0.00000
13 7PZ 0.00000 0.05031 0.00000 0.00000 0.19824
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00869 0.00156 0.00000 0.03751 0.00744
32 2S 0.01974 0.00219 0.00000 0.07037 0.00862
33 3S 0.00248 0.00028 0.00000 0.01117 0.00136
34 4PX 0.00000 0.00000 0.00059 0.00000 0.00000
35 4PY 0.00138 0.00041 0.00000 0.00233 0.00102
36 4PZ 0.00045 0.00001 0.00000 0.00102 0.00043
37 5PX 0.00000 0.00000 0.00386 0.00000 0.00000
38 5PY 0.00198 0.00021 0.00000 0.00293 0.00058
39 5PZ 0.00087 0.00105 0.00000 0.00216 0.00457
40 6D 0 0.00003 0.00020 0.00000 -0.00005 0.00037
41 6D+1 0.00000 0.00000 0.00005 0.00000 0.00000
42 6D-1 0.00060 0.00004 0.00000 0.00050 0.00023
43 6D+2 0.00046 0.00011 0.00000 0.00012 0.00014
44 6D-2 0.00000 0.00000 0.00036 0.00000 0.00000
45 3 H 1S 0.00217 0.00156 0.02814 0.00938 0.00744
46 2S 0.00494 0.00219 0.05278 0.01759 0.00862
47 3S 0.00062 0.00028 0.00837 0.00279 0.00136
48 4PX 0.00045 0.00031 0.00089 0.00101 0.00077
49 4PY 0.00000 0.00010 0.00101 0.00002 0.00026
50 4PZ 0.00011 0.00001 0.00077 0.00026 0.00043
51 5PX 0.00116 0.00015 0.00029 0.00287 0.00043
52 5PY 0.00017 0.00005 0.00287 0.00075 0.00014
53 5PZ 0.00022 0.00105 0.00162 0.00054 0.00457
54 6D 0 0.00001 0.00020 -0.00004 -0.00001 0.00037
55 6D+1 0.00017 0.00003 0.00020 0.00019 0.00017
56 6D-1 0.00000 0.00001 0.00019 -0.00003 0.00006
57 6D+2 0.00024 0.00003 -0.00008 0.00038 0.00004
58 6D-2 0.00000 0.00009 0.00026 -0.00008 0.00011
59 4 H 1S 0.00217 0.00156 0.02814 0.00938 0.00744
60 2S 0.00494 0.00219 0.05278 0.01759 0.00862
61 3S 0.00062 0.00028 0.00837 0.00279 0.00136
62 4PX 0.00045 0.00031 0.00089 0.00101 0.00077
63 4PY 0.00000 0.00010 0.00101 0.00002 0.00026
64 4PZ 0.00011 0.00001 0.00077 0.00026 0.00043
65 5PX 0.00116 0.00015 0.00029 0.00287 0.00043
66 5PY 0.00017 0.00005 0.00287 0.00075 0.00014
67 5PZ 0.00022 0.00105 0.00162 0.00054 0.00457
68 6D 0 0.00001 0.00020 -0.00004 -0.00001 0.00037
69 6D+1 0.00017 0.00003 0.00020 0.00019 0.00017
70 6D-1 0.00000 0.00001 0.00019 -0.00003 0.00006
71 6D+2 0.00024 0.00003 -0.00008 0.00038 0.00004
72 6D-2 0.00000 0.00009 0.00026 -0.00008 0.00011
11 12 13 14 15
11 7PX 0.04610
12 7PY 0.00000 0.04610
13 7PZ 0.00000 0.00000 0.29545
14 8D 0 0.00000 0.00000 0.00000 0.00006
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00029
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00009 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00024
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.01878 0.00596 0.00001 0.00000
32 2S 0.00000 0.04792 0.00948 0.00000 0.00000
33 3S 0.00000 0.01247 0.00287 0.00000 0.00000
34 4PX 0.00029 0.00000 0.00000 0.00000 0.00001
35 4PY 0.00000 -0.00003 0.00032 0.00000 0.00000
36 4PZ 0.00000 0.00019 0.00069 0.00001 0.00000
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71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3S 0.02102
62 4PX 0.00000 0.00052
63 4PY 0.00000 0.00000 0.00021
64 4PZ 0.00000 0.00000 0.00000 0.00027
65 5PX 0.00000 0.00048 0.00000 0.00000 0.00136
66 5PY 0.00000 0.00000 0.00023 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00031 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 5PY 0.00077
67 5PZ 0.00000 0.00116
68 6D 0 0.00000 0.00000 0.00002
69 6D+1 0.00000 0.00000 0.00000 0.00005
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72
71 6D+2 0.00002
72 6D-2 0.00000 0.00004
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96322 0.98161 0.98161 0.00000
2 2S 0.90836 0.45418 0.45418 0.00000
3 3S 0.19679 0.09840 0.09840 0.00000
4 4S 0.48424 0.24212 0.24212 0.00000
5 5PX 0.29521 0.14761 0.14761 0.00000
6 5PY 0.29521 0.14761 0.14761 0.00000
7 5PZ 0.39633 0.19817 0.19817 0.00000
8 6PX 0.53706 0.26853 0.26853 0.00000
9 6PY 0.53706 0.26853 0.26853 0.00000
10 6PZ 0.72055 0.36028 0.36028 0.00000
11 7PX 0.24655 0.12327 0.12327 0.00000
12 7PY 0.24655 0.12327 0.12327 0.00000
13 7PZ 0.62404 0.31202 0.31202 0.00000
14 8D 0 0.00027 0.00014 0.00014 0.00000
15 8D+1 0.00194 0.00097 0.00097 0.00000
16 8D-1 0.00194 0.00097 0.00097 0.00000
17 8D+2 0.00138 0.00069 0.00069 0.00000
18 8D-2 0.00138 0.00069 0.00069 0.00000
19 9D 0 0.00101 0.00050 0.00050 0.00000
20 9D+1 0.00724 0.00362 0.00362 0.00000
21 9D-1 0.00724 0.00362 0.00362 0.00000
22 9D+2 0.00304 0.00152 0.00152 0.00000
23 9D-2 0.00304 0.00152 0.00152 0.00000
24 10F 0 0.00055 0.00027 0.00027 0.00000
25 10F+1 0.00005 0.00003 0.00003 0.00000
26 10F-1 0.00005 0.00003 0.00003 0.00000
27 10F+2 -0.00002 -0.00001 -0.00001 0.00000
28 10F-2 -0.00002 -0.00001 -0.00001 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00047 0.00024 0.00024 0.00000
31 2 H 1S 0.26195 0.13097 0.13097 0.00000
32 2S 0.44519 0.22259 0.22259 0.00000
33 3S 0.07431 0.03715 0.03715 0.00000
34 4PX 0.00151 0.00075 0.00075 0.00000
35 4PY 0.00869 0.00434 0.00434 0.00000
36 4PZ 0.00430 0.00215 0.00215 0.00000
37 5PX 0.01204 0.00602 0.00602 0.00000
38 5PY 0.00672 0.00336 0.00336 0.00000
39 5PZ 0.02094 0.01047 0.01047 0.00000
40 6D 0 0.00061 0.00030 0.00030 0.00000
41 6D+1 0.00008 0.00004 0.00004 0.00000
42 6D-1 0.00180 0.00090 0.00090 0.00000
43 6D+2 0.00080 0.00040 0.00040 0.00000
44 6D-2 0.00083 0.00042 0.00042 0.00000
45 3 H 1S 0.26195 0.13097 0.13097 0.00000
46 2S 0.44519 0.22259 0.22259 0.00000
47 3S 0.07431 0.03715 0.03715 0.00000
48 4PX 0.00689 0.00345 0.00345 0.00000
49 4PY 0.00330 0.00165 0.00165 0.00000
50 4PZ 0.00430 0.00215 0.00215 0.00000
51 5PX 0.00805 0.00402 0.00402 0.00000
52 5PY 0.01071 0.00536 0.00536 0.00000
53 5PZ 0.02094 0.01047 0.01047 0.00000
54 6D 0 0.00061 0.00030 0.00030 0.00000
55 6D+1 0.00137 0.00069 0.00069 0.00000
56 6D-1 0.00051 0.00026 0.00026 0.00000
57 6D+2 0.00082 0.00041 0.00041 0.00000
58 6D-2 0.00081 0.00040 0.00040 0.00000
59 4 H 1S 0.26195 0.13097 0.13097 0.00000
60 2S 0.44519 0.22259 0.22259 0.00000
61 3S 0.07431 0.03715 0.03715 0.00000
62 4PX 0.00689 0.00345 0.00345 0.00000
63 4PY 0.00330 0.00165 0.00165 0.00000
64 4PZ 0.00430 0.00215 0.00215 0.00000
65 5PX 0.00805 0.00402 0.00402 0.00000
66 5PY 0.01071 0.00536 0.00536 0.00000
67 5PZ 0.02094 0.01047 0.01047 0.00000
68 6D 0 0.00061 0.00030 0.00030 0.00000
69 6D+1 0.00137 0.00069 0.00069 0.00000
70 6D-1 0.00051 0.00026 0.00026 0.00000
71 6D+2 0.00082 0.00041 0.00041 0.00000
72 6D-2 0.00081 0.00040 0.00040 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 N 6.297271 0.394480 0.394480 0.394480
2 H 0.394480 0.533145 -0.043930 -0.043930
3 H 0.394480 -0.043930 0.533145 -0.043930
4 H 0.394480 -0.043930 -0.043930 0.533145
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 -0.480709 0.000000
2 H 0.160236 0.000000
3 H 0.160236 0.000000
4 H 0.160236 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>= 26.3660
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.7126 Tot= 1.7126
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1688 YY= -6.1688 ZZ= -8.9138
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.9150 YY= 0.9150 ZZ= -1.8300
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.9068 ZZZ= -1.4730 XYY= 0.0000
XXY= -0.9068 XXZ= -0.9079 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.9079 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.6541 YYYY= -9.6541 ZZZZ= -10.5027 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3788 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.2180 XXZZ= -3.4170 YYZZ= -3.4170
XXYZ= 0.3788 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.190567219859D+01 E-N=-1.556978794112D+02 KE= 5.613863559789D+01
Symmetry A' KE= 5.354277125705D+01
Symmetry A" KE= 2.595864340842D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.536551 22.117942
2 (A1)--O -1.137265 1.778098
3 (E)--O -0.619856 1.297932
4 (E)--O -0.619856 1.297932
5 (A1)--O -0.429882 1.577413
6 (A1)--V 0.136354 0.457578
7 (E)--V 0.216759 0.493281
8 (E)--V 0.216759 0.493281
9 (E)--V 0.476247 0.777451
10 (E)--V 0.476247 0.777451
11 (A1)--V 0.594524 1.405765
12 (A1)--V 0.641412 1.368119
13 (E)--V 0.706118 1.335626
14 (E)--V 0.706118 1.335626
15 (E)--V 0.755304 1.322863
16 (E)--V 0.755304 1.322863
17 (A1)--V 0.783062 1.332640
18 (A2)--V 1.126784 1.293199
19 (A1)--V 1.137712 1.563101
20 (E)--V 1.214873 1.412532
21 (E)--V 1.214873 1.412532
22 (E)--V 1.441947 2.020767
23 (E)--V 1.441947 2.020767
24 (A1)--V 1.599409 2.378584
25 (E)--V 1.754885 2.402264
26 (E)--V 1.754885 2.402264
27 (E)--V 1.783844 2.154740
28 (E)--V 1.783844 2.154740
29 (A1)--V 1.887372 3.093776
30 (E)--V 2.605857 3.850323
31 (E)--V 2.605857 3.850323
32 (A1)--V 2.684808 3.831232
33 (A1)--V 3.316904 3.990836
34 (E)--V 3.470758 4.135513
35 (E)--V 3.470758 4.135513
36 (A2)--V 3.537367 3.981436
37 (A1)--V 3.548593 7.085644
38 (E)--V 3.551171 4.025684
39 (E)--V 3.551171 4.025684
40 (A2)--V 3.725458 4.227040
41 (E)--V 3.793039 4.347908
42 (E)--V 3.793039 4.347908
43 (E)--V 3.824188 5.978847
44 (E)--V 3.824188 5.978847
45 (E)--V 3.955985 4.442569
46 (E)--V 3.955985 4.442569
47 (A1)--V 3.981550 4.559441
48 (A1)--V 4.132209 4.747876
49 (E)--V 4.216553 5.094464
50 (E)--V 4.216553 5.094464
51 (E)--V 4.389740 5.010217
52 (E)--V 4.389740 5.010217
53 (E)--V 4.531186 5.295579
54 (E)--V 4.531186 5.295579
55 (A2)--V 4.603323 4.967161
56 (A1)--V 4.749629 7.146243
57 (A1)--V 5.040436 5.851558
58 (E)--V 5.263997 6.722791
59 (E)--V 5.263997 6.722791
60 (A1)--V 5.310669 7.535864
61 (E)--V 5.722558 7.355845
62 (E)--V 5.722558 7.355845
63 (A1)--V 5.883871 7.576111
64 (E)--V 6.184072 7.104968
65 (E)--V 6.184072 7.104968
66 (A1)--V 6.255071 7.315237
67 (A2)--V 6.279879 6.991950
68 (E)--V 6.351899 7.504319
69 (E)--V 6.351899 7.504319
70 (E)--V 7.260092 8.912402
71 (E)--V 7.260092 8.912402
72 (A1)--V 13.841559 32.574838
Total kinetic energy from orbitals= 5.613863559789D+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 Wed Mar 27 04:24:23 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3N1\LOOS\27-Mar-2019\0\\
#p ROCCSD(T) 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,1,1.01719433,
2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.21
73596\MP2=-56.4529152\MP3=-56.4641727\PUHF=-56.2173596\PMP2-0=-56.4529
152\MP4SDQ=-56.4656224\CCSD=-56.4654688\CCSD(T)=-56.4731759\RMSD=3.379
e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
ON A CLEAR DISK YOU CAN SEEK FOREVER.
Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds.
File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 04:24:23 2019.
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