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srDFT_G2/G09/Small_core/Molecules/vtz/NH2.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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Entering Gaussian System, Link 0=g09
Input=NH2.inp
Output=NH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-817.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 818.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 20:06:42 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
H 1 RBH
H 1 RBH 2 HBH
Variables:
RBH 1.03128
HBH 101.91771
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 14 1 1
AtmWgt= 14.0030740 1.0078250 1.0078250
NucSpn= 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000 0.0000000
NMagM= 0.4037610 2.7928460 2.7928460
AtZNuc= 7.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 20:06:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.031285
3 1 0 1.009056 0.000000 -0.212967
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 N 0.000000
2 H 1.031285 0.000000
3 H 1.031285 1.601985 0.000000
Stoichiometry H2N(2)
Framework group C2V[C2(N),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.144352
2 1 0 0.000000 0.800992 -0.505232
3 1 0 0.000000 -0.800992 -0.505232
---------------------------------------------------------------------
Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
Leave Link 202 at Wed Mar 27 20:06:42 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 42 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.272785701268
0.1093000000D+01 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.513656383558 -0.954749954440
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.513656383558 -0.954749954440
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.513656383558 -0.954749954440
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.513656383558 -0.954749954440
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.513656383558 -0.954749954440
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.513656383558 -0.954749954440
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 45 - 45 0.000000000000 -1.513656383558 -0.954749954440
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 18 S 1 bf 46 - 46 0.000000000000 -1.513656383558 -0.954749954440
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 47 - 47 0.000000000000 -1.513656383558 -0.954749954440
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 48 - 50 0.000000000000 -1.513656383558 -0.954749954440
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 51 - 53 0.000000000000 -1.513656383558 -0.954749954440
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 22 D 1 bf 54 - 58 0.000000000000 -1.513656383558 -0.954749954440
0.1057000000D+01 0.1000000000D+01
There are 27 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 12 symmetry adapted cartesian basis functions of B1 symmetry.
There are 19 symmetry adapted cartesian basis functions of B2 symmetry.
There are 23 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 17 symmetry adapted basis functions of B2 symmetry.
58 basis functions, 86 primitive gaussians, 65 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 7.5140656681 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 20:06:43 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= 58 RedAO= T EigKep= 3.96D-03 NBF= 23 7 11 17
NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17
Leave Link 302 at Wed Mar 27 20:06:43 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 20:06:43 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= -55.5903375617146
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
(B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1)
(B2) (B1) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (B1)
(A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2)
(B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1)
(B2) (B2) (A1)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Wed Mar 27 20:06:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3462475.
IVT= 32227 IEndB= 32227 NGot= 33554432 MDV= 32763450
LenX= 32763450 LenY= 32758784
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -55.5408997765326
DIIS: error= 4.14D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -55.5408997765326 IErMin= 1 ErrMin= 4.14D-02
ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-01 BMatP= 1.05D-01
IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.228 Goal= None Shift= 0.000
GapD= 0.228 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.34D-03 MaxDP=3.98D-02 OVMax= 8.26D-02
Cycle 2 Pass 1 IDiag 1:
E= -55.5611920548991 Delta-E= -0.020292278366 Rises=F Damp=T
DIIS: error= 2.20D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -55.5611920548991 IErMin= 2 ErrMin= 2.20D-02
ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-02 BMatP= 1.05D-01
IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01
Coeff-Com: -0.594D+00 0.159D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.464D+00 0.146D+01
Gap= 0.261 Goal= None Shift= 0.000
RMSDP=1.11D-03 MaxDP=4.00D-02 DE=-2.03D-02 OVMax= 6.88D-02
Cycle 3 Pass 1 IDiag 1:
E= -55.5800414536593 Delta-E= -0.018849398760 Rises=F Damp=F
DIIS: error= 6.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -55.5800414536593 IErMin= 3 ErrMin= 6.18D-03
ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-04 BMatP= 2.24D-02
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02
Coeff-Com: -0.163D+00 0.269D+00 0.894D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.153D+00 0.252D+00 0.900D+00
Gap= 0.251 Goal= None Shift= 0.000
RMSDP=2.86D-04 MaxDP=1.09D-02 DE=-1.88D-02 OVMax= 1.20D-02
Cycle 4 Pass 1 IDiag 1:
E= -55.5806269580978 Delta-E= -0.000585504439 Rises=F Damp=F
DIIS: error= 5.26D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -55.5806269580978 IErMin= 4 ErrMin= 5.26D-04
ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 6.80D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03
Coeff-Com: 0.265D-01-0.479D-01-0.882D-01 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.263D-01-0.477D-01-0.878D-01 0.111D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=5.76D-05 MaxDP=1.32D-03 DE=-5.86D-04 OVMax= 2.07D-03
Cycle 5 Pass 1 IDiag 1:
E= -55.5806422701874 Delta-E= -0.000015312090 Rises=F Damp=F
DIIS: error= 1.58D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -55.5806422701874 IErMin= 5 ErrMin= 1.58D-04
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-07 BMatP= 1.01D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
Coeff-Com: -0.372D-02 0.622D-02 0.136D-01-0.209D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.372D-02 0.621D-02 0.136D-01-0.209D+00 0.119D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=1.88D-05 MaxDP=3.22D-04 DE=-1.53D-05 OVMax= 7.36D-04
Cycle 6 Pass 1 IDiag 1:
E= -55.5806434414414 Delta-E= -0.000001171254 Rises=F Damp=F
DIIS: error= 3.04D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -55.5806434414414 IErMin= 6 ErrMin= 3.04D-05
ErrMax= 3.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 5.40D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01
Coeff: 0.107D-02-0.181D-02-0.755D-02-0.778D-02-0.138D+00 0.115D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=6.85D-06 MaxDP=8.61D-05 DE=-1.17D-06 OVMax= 2.49D-04
Cycle 7 Pass 1 IDiag 1:
E= -55.5806435278294 Delta-E= -0.000000086388 Rises=F Damp=F
DIIS: error= 1.19D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -55.5806435278294 IErMin= 7 ErrMin= 1.19D-05
ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 2.81D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00
Coeff-Com: 0.123D+01
Coeff: 0.532D-03-0.954D-03-0.746D-03 0.153D-01-0.894D-02-0.231D+00
Coeff: 0.123D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=1.58D-06 MaxDP=3.45D-05 DE=-8.64D-08 OVMax= 4.46D-05
Cycle 8 Pass 1 IDiag 1:
E= -55.5806435310814 Delta-E= -0.000000003252 Rises=F Damp=F
DIIS: error= 3.48D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -55.5806435310814 IErMin= 8 ErrMin= 3.48D-06
ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 1.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02
Coeff-Com: -0.303D+00 0.131D+01
Coeff: -0.188D-04 0.231D-04 0.190D-03 0.565D-03 0.208D-02-0.667D-02
Coeff: -0.303D+00 0.131D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=4.23D-07 MaxDP=9.92D-06 DE=-3.25D-09 OVMax= 1.18D-05
Cycle 9 Pass 1 IDiag 1:
E= -55.5806435313337 Delta-E= -0.000000000252 Rises=F Damp=F
DIIS: error= 3.04D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -55.5806435313337 IErMin= 9 ErrMin= 3.04D-07
ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-12 BMatP= 1.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01
Coeff-Com: -0.289D-01-0.249D+00 0.126D+01
Coeff: -0.211D-04 0.403D-04-0.564D-04-0.112D-02 0.662D-04 0.220D-01
Coeff: -0.289D-01-0.249D+00 0.126D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=4.31D-08 MaxDP=7.46D-07 DE=-2.52D-10 OVMax= 1.73D-06
Cycle 10 Pass 1 IDiag 1:
E= -55.5806435313397 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.43D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -55.5806435313397 IErMin=10 ErrMin= 1.43D-07
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 2.48D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02
Coeff-Com: -0.799D-04 0.451D-01-0.271D+00 0.123D+01
Coeff: -0.635D-05 0.110D-04 0.351D-04-0.699D-04 0.245D-03-0.200D-02
Coeff: -0.799D-04 0.451D-01-0.271D+00 0.123D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=2.65D-07 DE=-6.03D-12 OVMax= 3.46D-07
Cycle 11 Pass 1 IDiag 1:
E= -55.5806435313400 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.24D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -55.5806435313400 IErMin=11 ErrMin= 4.24D-08
ErrMax= 4.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-14 BMatP= 1.61D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03
Coeff-Com: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01
Coeff: -0.963D-06 0.172D-05 0.109D-05-0.216D-04 0.164D-04 0.322D-03
Coeff: -0.250D-02 0.644D-02 0.875D-02-0.210D+00 0.120D+01
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=2.14D-09 MaxDP=9.92D-08 DE=-2.70D-13 OVMax= 1.19D-07
SCF Done: E(ROHF) = -55.5806435313 A.U. after 11 cycles
NFock= 11 Conv=0.21D-08 -V/T= 2.0012
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.551441120874D+01 PE=-1.456327396014D+02 EE= 2.702361919320D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 20:06:44 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 58
NBasis= 58 NAE= 5 NBE= 4 NFC= 0 NFV= 0
NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54
Singles contribution to E2= -0.3157790687D-02
Leave Link 801 at Wed Mar 27 20:06:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33270087
LASXX= 116203 LTotXX= 116203 LenRXX= 240893
LTotAB= 124690 MaxLAS= 441090 LenRXY= 0
NonZer= 357096 LenScr= 1048576 LnRSAI= 441090
LnScr1= 1310720 LExtra= 0 Total= 3041279
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33270087
LASXX= 95541 LTotXX= 95541 LenRXX= 180918
LTotAB= 85377 MaxLAS= 352872 LenRXY= 0
NonZer= 276459 LenScr= 786432 LnRSAI= 352872
LnScr1= 1048576 LExtra= 0 Total= 2368798
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 = 0.7969346743D-02 E2= -0.2944139956D-01
alpha-beta T2 = 0.3987209367D-01 E2= -0.1576400243D+00
beta-beta T2 = 0.3598839536D-02 E2= -0.1323562439D-01
ANorm= 0.1026100086D+01
E2 = -0.2034748389D+00 EUMP2 = -0.55784118370244D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.55580643531D+02 E(PMP2)= -0.55784118370D+02
Leave Link 804 at Wed Mar 27 20:06:45 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3411002.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
MP4(R+Q)= 0.19245120D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.5249717D-02 conv= 1.00D-05.
RLE energy= -0.1998127983
E3= -0.15534314D-01 EROMP3= -0.55799652684D+02
E4(SDQ)= -0.11695535D-02 ROMP4(SDQ)= -0.55800822238D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19974385 E(Corr)= -55.780387379
NORM(A)= 0.10248967D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4224397D-01 conv= 1.00D-05.
RLE energy= -0.2024753042
DE(Corr)= -0.21495624 E(CORR)= -55.795599771 Delta=-1.52D-02
NORM(A)= 0.10257059D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2442142D-01 conv= 1.00D-05.
RLE energy= -0.2113922601
DE(Corr)= -0.21564810 E(CORR)= -55.796291628 Delta=-6.92D-04
NORM(A)= 0.10288945D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 6.6031917D-02 conv= 1.00D-05.
RLE energy= -0.2205396271
DE(Corr)= -0.21787339 E(CORR)= -55.798516922 Delta=-2.23D-03
NORM(A)= 0.10330464D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 4.4322015D-03 conv= 1.00D-05.
RLE energy= -0.2210091017
DE(Corr)= -0.22040501 E(CORR)= -55.801048545 Delta=-2.53D-03
NORM(A)= 0.10333418D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 4.7595898D-03 conv= 1.00D-05.
RLE energy= -0.2203828105
DE(Corr)= -0.22054197 E(CORR)= -55.801185499 Delta=-1.37D-04
NORM(A)= 0.10330577D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.0961631D-04 conv= 1.00D-05.
RLE energy= -0.2203859571
DE(Corr)= -0.22038415 E(CORR)= -55.801027683 Delta= 1.58D-04
NORM(A)= 0.10330599D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.5984771D-04 conv= 1.00D-05.
RLE energy= -0.2203848015
DE(Corr)= -0.22038483 E(CORR)= -55.801028358 Delta=-6.75D-07
NORM(A)= 0.10330592D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 6.6661025D-05 conv= 1.00D-05.
RLE energy= -0.2203850259
DE(Corr)= -0.22038462 E(CORR)= -55.801028149 Delta= 2.09D-07
NORM(A)= 0.10330597D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.9650676D-05 conv= 1.00D-05.
RLE energy= -0.2203847494
DE(Corr)= -0.22038485 E(CORR)= -55.801028385 Delta=-2.36D-07
NORM(A)= 0.10330595D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.0470974D-05 conv= 1.00D-05.
RLE energy= -0.2203848962
DE(Corr)= -0.22038485 E(CORR)= -55.801028384 Delta= 1.56D-09
NORM(A)= 0.10330596D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.9094402D-06 conv= 1.00D-05.
RLE energy= -0.2203848510
DE(Corr)= -0.22038486 E(CORR)= -55.801028394 Delta=-1.01D-08
NORM(A)= 0.10330596D+01
CI/CC converged in 12 iterations to DelEn=-1.01D-08 Conv= 1.00D-07 ErrA1= 2.91D-06 Conv= 1.00D-05
Largest amplitude= 3.00D-02
Time for triples= 19.03 seconds.
T4(CCSD)= -0.59768707D-02
T5(CCSD)= 0.81537969D-04
CCSD(T)= -0.55806923726D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 20:09:20 2019, MaxMem= 33554432 cpu: 21.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A2)
(B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1)
(B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (B1)
(B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
(B1) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1)
(B2) (B2) (A1)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141
Alpha virt. eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582
Alpha virt. eigenvalues -- 0.60729 0.71304 0.75423 0.80779 0.81528
Alpha virt. eigenvalues -- 0.89068 1.16187 1.41891 1.42482 1.55468
Alpha virt. eigenvalues -- 1.56505 1.73561 1.76483 1.84654 2.51386
Alpha virt. eigenvalues -- 2.65484 3.19178 3.25173 3.33812 3.45680
Alpha virt. eigenvalues -- 3.53214 3.54185 3.68548 3.75279 3.76128
Alpha virt. eigenvalues -- 3.77363 3.83998 3.99459 4.12373 4.14928
Alpha virt. eigenvalues -- 4.23120 4.31265 4.45153 4.51614 4.61831
Alpha virt. eigenvalues -- 4.85999 5.02200 5.03894 5.19561 5.54606
Alpha virt. eigenvalues -- 5.77264 5.81778 5.85116 6.00828 6.16347
Alpha virt. eigenvalues -- 6.25544 7.14168 11.45071
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -15.59032 -1.15055 -0.63831 -0.50466 -0.50141
1 1 N 1S 0.97797 -0.18905 0.00000 -0.07943 0.00000
2 2S -0.00879 0.46313 0.00000 0.21687 0.00000
3 3S 0.04203 0.11882 0.00000 0.06251 0.00000
4 4S 0.00112 0.24399 0.00000 0.32151 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.34614
6 5PY 0.00000 0.00000 0.25592 0.00000 0.00000
7 5PZ -0.00239 -0.05767 0.00000 0.28572 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.46329
9 6PY 0.00000 0.00000 0.30814 0.00000 0.00000
10 6PZ 0.00177 -0.08118 0.00000 0.35494 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.37019
12 7PY 0.00000 0.00000 0.15171 0.00000 0.00000
13 7PZ 0.00017 -0.01693 0.00000 0.29094 0.00000
14 8D 0 0.00013 0.00238 0.00000 -0.00683 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00668
16 8D-1 0.00000 0.00000 -0.01735 0.00000 0.00000
17 8D+2 -0.00026 -0.00622 0.00000 0.00395 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00020 0.00594 0.00000 -0.02249 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02657
21 9D-1 0.00000 0.00000 -0.02386 0.00000 0.00000
22 9D+2 0.00036 -0.01028 0.00000 0.00628 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00007 0.00115 0.00000 -0.00057 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00329
26 10F-1 0.00000 0.00000 -0.00046 0.00000 0.00000
27 10F+2 0.00003 0.00347 0.00000 -0.00084 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 0.00201
30 10F-3 0.00000 0.00000 -0.00089 0.00000 0.00000
31 2 H 1S 0.00039 0.09943 0.14167 -0.07807 0.00000
32 2S 0.00128 0.10726 0.23887 -0.13839 0.00000
33 3S -0.00025 0.01190 0.08673 -0.04734 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00845
35 4PY -0.00006 -0.00972 -0.00898 0.00794 0.00000
36 4PZ -0.00003 0.00713 0.01196 0.00049 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.02107
38 5PY -0.00057 -0.01075 -0.01786 0.01803 0.00000
39 5PZ 0.00031 0.00482 0.02268 0.00994 0.00000
40 6D 0 -0.00010 0.00008 0.00149 0.00190 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232
42 6D-1 0.00025 -0.00214 -0.00597 0.00155 0.00000
43 6D+2 0.00007 -0.00132 -0.00270 0.00256 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00261
45 3 H 1S 0.00039 0.09943 -0.14167 -0.07807 0.00000
46 2S 0.00128 0.10726 -0.23887 -0.13839 0.00000
47 3S -0.00025 0.01190 -0.08673 -0.04734 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00845
49 4PY 0.00006 0.00972 -0.00898 -0.00794 0.00000
50 4PZ -0.00003 0.00713 -0.01196 0.00049 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.02107
52 5PY 0.00057 0.01075 -0.01786 -0.01803 0.00000
53 5PZ 0.00031 0.00482 -0.02268 0.00994 0.00000
54 6D 0 -0.00010 0.00008 -0.00149 0.00190 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00232
56 6D-1 -0.00025 0.00214 -0.00597 -0.00155 0.00000
57 6D+2 0.00007 -0.00132 0.00270 0.00256 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00261
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.13743 0.20715 0.47478 0.55836 0.60582
1 1 N 1S -0.06506 0.00000 0.00000 -0.03330 0.05389
2 2S 0.15002 0.00000 0.00000 0.21967 -0.01000
3 3S 0.03608 0.00000 0.00000 -0.00412 -0.05494
4 4S 2.10148 0.00000 0.00000 2.56244 3.01438
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.14330 0.04150 0.00000 0.00000
7 5PZ -0.07626 0.00000 0.00000 0.05609 0.26216
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.25179 0.34137 0.00000 0.00000
10 6PZ -0.25930 0.00000 0.00000 -0.05461 0.16685
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -1.04857 1.69482 0.00000 0.00000
13 7PZ -0.73273 0.00000 0.00000 -1.91068 -1.86009
14 8D 0 -0.00142 0.00000 0.00000 -0.00871 -0.02484
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00317 0.03221 0.00000 0.00000
17 8D+2 0.00371 0.00000 0.00000 0.02472 -0.00081
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.03893 0.00000 0.00000 0.07841 0.16135
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.10331 -0.30112 0.00000 0.00000
22 9D+2 -0.09485 0.00000 0.00000 -0.14422 -0.25810
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00511 0.00000 0.00000 0.01300 -0.00450
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.00199 0.02785 0.00000 0.00000
27 10F+2 0.01331 0.00000 0.00000 0.03655 0.02599
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 0.00264 -0.02314 0.00000 0.00000
31 2 H 1S -0.01008 0.01583 -0.08180 -0.04043 0.08380
32 2S -0.37859 0.12720 -1.66190 -1.96734 -0.80510
33 3S -1.20587 1.90530 0.17877 -0.03020 -0.94439
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00950 0.01228 0.04378 0.02474 -0.00934
36 4PZ 0.00449 -0.01274 -0.02470 -0.01663 -0.00482
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.19235 -0.13530 0.17422 0.20244 0.77729
39 5PZ -0.13105 0.11323 -0.12645 -0.22022 -0.26021
40 6D 0 -0.00225 -0.00117 0.00418 -0.00275 0.01421
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.01639 -0.00918 0.03633 0.02209 0.02617
43 6D+2 0.01071 -0.00723 0.01678 0.02643 0.03546
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.01008 -0.01583 0.08180 -0.04043 0.08380
46 2S -0.37859 -0.12720 1.66190 -1.96734 -0.80510
47 3S -1.20587 -1.90530 -0.17877 -0.03020 -0.94439
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00950 0.01228 0.04378 -0.02474 0.00934
50 4PZ 0.00449 0.01274 0.02470 -0.01663 -0.00482
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.19235 -0.13530 0.17422 -0.20244 -0.77729
53 5PZ -0.13105 -0.11323 0.12645 -0.22022 -0.26021
54 6D 0 -0.00225 0.00117 -0.00418 -0.00275 0.01421
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.01639 -0.00918 0.03633 -0.02209 -0.02617
57 6D+2 0.01071 0.00723 -0.01678 0.02643 0.03546
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(B1)--V (B2)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 0.60729 0.71304 0.75423 0.80779 0.81528
1 1 N 1S 0.00000 0.00000 0.06671 0.06202 0.00000
2 2S 0.00000 0.00000 -0.36627 -0.53481 0.00000
3 3S 0.00000 0.00000 -0.12298 -0.20043 0.00000
4 4S 0.00000 0.00000 2.79143 5.24374 0.00000
5 5PX -0.22786 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.31182 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.06620 -0.07226 0.00000
8 6PX -0.79605 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.08017 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.33855 -1.12148 0.00000
11 7PX 1.33832 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 2.67231 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.03781 -1.50794 0.00000
14 8D 0 0.00000 0.00000 0.02987 -0.00927 0.00000
15 8D+1 0.01523 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00956 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00739 -0.01198 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02144
19 9D 0 0.00000 0.00000 -0.05900 0.04433 0.00000
20 9D+1 -0.05929 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.66106 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.30648 -0.25265 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.08215
24 10F 0 0.00000 0.00000 0.04121 0.02482 0.00000
25 10F+1 0.00636 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.03869 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.04566 0.07339 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.02211
29 10F+3 -0.01139 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.03108 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.06015 0.02388 0.04237 0.00000
32 2S 0.00000 -1.15428 -0.57014 -2.16200 0.00000
33 3S 0.00000 -1.74522 -0.69474 -0.75883 0.00000
34 4PX 0.00724 0.00000 0.00000 0.00000 -0.06072
35 4PY 0.00000 0.02385 0.04341 0.02344 0.00000
36 4PZ 0.00000 -0.01270 0.01891 -0.05857 0.00000
37 5PX -0.13585 0.00000 0.00000 0.00000 0.77241
38 5PY 0.00000 0.75564 0.06362 0.94069 0.00000
39 5PZ 0.00000 -0.73212 -0.92856 -0.18689 0.00000
40 6D 0 0.00000 -0.00385 -0.03901 -0.00698 0.00000
41 6D+1 -0.00789 0.00000 0.00000 0.00000 0.01543
42 6D-1 0.00000 0.07050 0.07062 0.08302 0.00000
43 6D+2 0.00000 0.04146 0.01275 0.07079 0.00000
44 6D-2 0.01477 0.00000 0.00000 0.00000 -0.00486
45 3 H 1S 0.00000 -0.06015 0.02388 0.04237 0.00000
46 2S 0.00000 1.15428 -0.57014 -2.16200 0.00000
47 3S 0.00000 1.74522 -0.69474 -0.75883 0.00000
48 4PX 0.00724 0.00000 0.00000 0.00000 0.06072
49 4PY 0.00000 0.02385 -0.04341 -0.02344 0.00000
50 4PZ 0.00000 0.01270 0.01891 -0.05857 0.00000
51 5PX -0.13585 0.00000 0.00000 0.00000 -0.77241
52 5PY 0.00000 0.75564 -0.06362 -0.94069 0.00000
53 5PZ 0.00000 0.73212 -0.92856 -0.18689 0.00000
54 6D 0 0.00000 0.00385 -0.03901 -0.00698 0.00000
55 6D+1 -0.00789 0.00000 0.00000 0.00000 -0.01543
56 6D-1 0.00000 0.07050 -0.07062 -0.08302 0.00000
57 6D+2 0.00000 -0.04146 0.01275 0.07079 0.00000
58 6D-2 -0.01477 0.00000 0.00000 0.00000 -0.00486
16 17 18 19 20
(B1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.89068 1.16187 1.41891 1.42482 1.55468
1 1 N 1S 0.00000 0.00000 0.00000 0.01344 0.00000
2 2S 0.00000 0.00000 0.00000 -0.68696 0.00000
3 3S 0.00000 0.00000 0.00000 -0.26529 0.00000
4 4S 0.00000 0.00000 0.00000 0.97830 0.00000
5 5PX -0.06357 0.00000 0.00000 0.00000 -0.02415
6 5PY 0.00000 0.04785 0.14119 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.09256 0.00000
8 6PX -0.23423 0.00000 0.00000 0.00000 -0.19224
9 6PY 0.00000 0.26702 1.18010 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.20831 0.00000
11 7PX -0.66361 0.00000 0.00000 0.00000 -0.73528
12 7PY 0.00000 1.14903 0.19821 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.63451 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00062 0.00000
15 8D+1 -0.01449 0.00000 0.00000 0.00000 -0.02714
16 8D-1 0.00000 -0.00338 -0.01451 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00013 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.10161 0.00000
20 9D+1 -0.15438 0.00000 0.00000 0.00000 1.29891
21 9D-1 0.00000 -0.04519 0.34544 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.96062 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.03955 0.00000
25 10F+1 -0.00364 0.00000 0.00000 0.00000 -0.02479
26 10F-1 0.00000 -0.01719 -0.02362 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.08164 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.02091 0.00000 0.00000 0.00000 0.02033
30 10F-3 0.00000 -0.01643 0.00176 0.00000 0.00000
31 2 H 1S 0.00000 0.01560 -0.12050 0.08422 0.00000
32 2S 0.00000 -0.59349 -0.58609 -0.75315 0.00000
33 3S 0.00000 -0.10359 -0.72400 0.13063 0.00000
34 4PX -0.06964 0.00000 0.00000 0.00000 -0.04403
35 4PY 0.00000 0.05968 -0.08088 0.10439 0.00000
36 4PZ 0.00000 0.05887 0.06103 -0.08655 0.00000
37 5PX 0.85079 0.00000 0.00000 0.00000 0.88288
38 5PY 0.00000 -0.65789 1.16038 -0.46255 0.00000
39 5PZ 0.00000 -0.91683 -0.88604 0.31045 0.00000
40 6D 0 0.00000 -0.01480 -0.00583 -0.02249 0.00000
41 6D+1 -0.00219 0.00000 0.00000 0.00000 0.04955
42 6D-1 0.00000 0.00428 0.06066 0.05861 0.00000
43 6D+2 0.00000 0.00282 0.02485 0.00355 0.00000
44 6D-2 -0.02129 0.00000 0.00000 0.00000 -0.03071
45 3 H 1S 0.00000 -0.01560 0.12050 0.08422 0.00000
46 2S 0.00000 0.59349 0.58609 -0.75315 0.00000
47 3S 0.00000 0.10359 0.72400 0.13063 0.00000
48 4PX -0.06964 0.00000 0.00000 0.00000 -0.04403
49 4PY 0.00000 0.05968 -0.08088 -0.10439 0.00000
50 4PZ 0.00000 -0.05887 -0.06103 -0.08655 0.00000
51 5PX 0.85079 0.00000 0.00000 0.00000 0.88288
52 5PY 0.00000 -0.65789 1.16038 0.46255 0.00000
53 5PZ 0.00000 0.91683 0.88604 0.31045 0.00000
54 6D 0 0.00000 0.01480 0.00583 -0.02249 0.00000
55 6D+1 -0.00219 0.00000 0.00000 0.00000 0.04955
56 6D-1 0.00000 0.00428 0.06066 -0.05861 0.00000
57 6D+2 0.00000 -0.00282 -0.02485 0.00355 0.00000
58 6D-2 0.02129 0.00000 0.00000 0.00000 0.03071
21 22 23 24 25
(A2)--V (A1)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 1.56505 1.73561 1.76483 1.84654 2.51386
1 1 N 1S 0.00000 -0.00575 0.00000 -0.02013 -0.05417
2 2S 0.00000 0.10768 0.00000 1.07165 -0.75493
3 3S 0.00000 0.01376 0.00000 0.32252 -0.15456
4 4S 0.00000 2.48618 0.00000 4.99858 -2.84068
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.14858 0.00000 0.00000
7 5PZ 0.00000 -0.08610 0.00000 -0.25697 -0.10374
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -2.58045 0.00000 0.00000
10 6PZ 0.00000 -0.55346 0.00000 -1.11065 0.88469
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -2.74129 0.00000 0.00000
13 7PZ 0.00000 -1.59332 0.00000 -1.58619 1.21363
14 8D 0 0.00000 -0.02055 0.00000 0.00419 -0.00530
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.03936 0.00000 0.00000
17 8D+2 0.00000 -0.00208 0.00000 0.02740 0.08469
18 8D-2 -0.02960 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 1.62889 0.00000 -0.19205 -0.26854
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 2.34118 0.00000 0.00000
22 9D+2 0.00000 0.07300 0.00000 -1.41006 0.23718
23 9D-2 1.38846 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.04437 0.00000 0.01832 -0.10251
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.13756 0.00000 0.00000
27 10F+2 0.00000 -0.00914 0.00000 0.02523 -0.23089
28 10F-2 -0.05016 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 0.08897 0.00000 0.00000
31 2 H 1S 0.00000 -0.03748 -0.18149 -0.09213 -0.97490
32 2S 0.00000 -1.37267 4.60779 -2.94342 2.88197
33 3S 0.00000 -0.31277 0.67374 -0.68609 -0.02211
34 4PX 0.03929 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.04805 -0.07136 -0.03439 -0.10541
36 4PZ 0.00000 -0.03110 0.07682 0.06170 0.03984
37 5PX -0.79722 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.99592 -1.94835 1.17172 -0.71914
39 5PZ 0.00000 0.42292 1.46902 -1.33338 0.45116
40 6D 0 0.00000 0.06627 0.00059 -0.02631 0.00728
41 6D+1 -0.03204 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.01008 -0.19708 0.03594 0.02073
43 6D+2 0.00000 0.06266 -0.11345 -0.01539 -0.14041
44 6D-2 0.06115 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 -0.03748 0.18149 -0.09213 -0.97490
46 2S 0.00000 -1.37267 -4.60779 -2.94342 2.88197
47 3S 0.00000 -0.31277 -0.67374 -0.68609 -0.02211
48 4PX -0.03929 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.04805 -0.07136 0.03439 0.10541
50 4PZ 0.00000 -0.03110 -0.07682 0.06170 0.03984
51 5PX 0.79722 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.99592 -1.94835 -1.17172 0.71914
53 5PZ 0.00000 0.42292 -1.46902 -1.33338 0.45116
54 6D 0 0.00000 0.06627 -0.00059 -0.02631 0.00728
55 6D+1 0.03204 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.01008 -0.19708 -0.03594 -0.02073
57 6D+2 0.00000 0.06266 0.11345 -0.01539 -0.14041
58 6D-2 0.06115 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(B2)--V (B1)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 2.65484 3.19178 3.25173 3.33812 3.45680
1 1 N 1S 0.00000 0.00000 0.00000 -0.02002 0.00000
2 2S 0.00000 0.00000 0.00000 0.17839 0.00000
3 3S 0.00000 0.00000 0.00000 0.10327 0.00000
4 4S 0.00000 0.00000 0.00000 1.09531 0.00000
5 5PX 0.00000 -1.11162 -0.43189 0.00000 0.00000
6 5PY 0.35755 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.21763 0.00000
8 6PX 0.00000 1.17582 0.48712 0.00000 0.00000
9 6PY -1.05733 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.37158 0.00000
11 7PX 0.00000 -0.36717 -0.28261 0.00000 0.00000
12 7PY 0.05687 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.33482 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.10880 0.00000
15 8D+1 0.00000 -0.05876 0.01574 0.00000 0.00000
16 8D-1 0.09078 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.04381 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.19708
19 9D 0 0.00000 0.00000 0.00000 -0.35339 0.00000
20 9D+1 0.00000 -0.03308 0.27223 0.00000 0.00000
21 9D-1 -0.24213 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.09508 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.13467
24 10F 0 0.00000 0.00000 0.00000 -0.19652 0.00000
25 10F+1 0.00000 -0.07691 0.24857 0.00000 0.00000
26 10F-1 -0.17685 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.17547 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.27468
29 10F+3 0.00000 -0.05279 0.18450 0.00000 0.00000
30 10F-3 0.18600 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.93418 0.00000 0.00000 0.23915 0.00000
32 2S 1.63346 0.00000 0.00000 -0.89207 0.00000
33 3S -0.52218 0.00000 0.00000 -0.05745 0.00000
34 4PX 0.00000 0.19616 -0.04532 0.00000 0.48168
35 4PY -0.09681 0.00000 0.00000 0.00552 0.00000
36 4PZ 0.09712 0.00000 0.00000 -0.14676 0.00000
37 5PX 0.00000 -0.18178 0.10127 0.00000 -0.25615
38 5PY -0.39479 0.00000 0.00000 0.23461 0.00000
39 5PZ 0.30081 0.00000 0.00000 -0.19560 0.00000
40 6D 0 -0.03885 0.00000 0.00000 0.07922 0.00000
41 6D+1 0.00000 0.22155 -0.43224 0.00000 -0.15834
42 6D-1 -0.16807 0.00000 0.00000 0.30845 0.00000
43 6D+2 0.04481 0.00000 0.00000 -0.51748 0.00000
44 6D-2 0.00000 0.00648 -0.35389 0.00000 -0.41972
45 3 H 1S 0.93418 0.00000 0.00000 0.23915 0.00000
46 2S -1.63346 0.00000 0.00000 -0.89207 0.00000
47 3S 0.52218 0.00000 0.00000 -0.05745 0.00000
48 4PX 0.00000 0.19616 -0.04532 0.00000 -0.48168
49 4PY -0.09681 0.00000 0.00000 -0.00552 0.00000
50 4PZ -0.09712 0.00000 0.00000 -0.14676 0.00000
51 5PX 0.00000 -0.18178 0.10127 0.00000 0.25615
52 5PY -0.39479 0.00000 0.00000 -0.23461 0.00000
53 5PZ -0.30081 0.00000 0.00000 -0.19560 0.00000
54 6D 0 0.03885 0.00000 0.00000 0.07922 0.00000
55 6D+1 0.00000 0.22155 -0.43224 0.00000 0.15834
56 6D-1 -0.16807 0.00000 0.00000 -0.30845 0.00000
57 6D+2 -0.04481 0.00000 0.00000 -0.51748 0.00000
58 6D-2 0.00000 -0.00648 0.35389 0.00000 -0.41972
31 32 33 34 35
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 3.53214 3.54185 3.68548 3.75279 3.76128
1 1 N 1S -0.11561 0.00000 0.00000 0.00000 0.00000
2 2S 0.49581 0.00000 0.00000 0.00000 0.00000
3 3S 0.50754 0.00000 0.00000 0.00000 0.00000
4 4S 3.08242 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.33679
6 5PY 0.00000 0.11038 0.19081 0.00000 0.00000
7 5PZ 1.10373 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.52650
9 6PY 0.00000 -0.26356 -0.40077 0.00000 0.00000
10 6PZ -2.15909 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.39636
12 7PY 0.00000 0.24176 -0.57265 0.00000 0.00000
13 7PZ -0.50825 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.09035 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.21450
16 8D-1 0.00000 -0.05203 -0.17804 0.00000 0.00000
17 8D+2 -0.04747 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.12604 0.00000
19 9D 0 -0.00720 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.21589
21 9D-1 0.00000 -0.24236 0.44198 0.00000 0.00000
22 9D+2 -0.66513 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.41438 0.00000
24 10F 0 0.03333 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.33069
26 10F-1 0.00000 -0.11240 0.27547 0.00000 0.00000
27 10F+2 -0.06257 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.23813 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.35251
30 10F-3 0.00000 -0.22375 0.06155 0.00000 0.00000
31 2 H 1S -0.06915 -0.24650 -0.11923 0.00000 0.00000
32 2S -1.85486 0.18219 0.74971 0.00000 0.00000
33 3S -0.36140 -0.15885 -0.08268 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.37683 0.61448
35 4PY -0.15769 -0.05845 -0.61733 0.00000 0.00000
36 4PZ -0.14506 0.12793 -0.29228 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 -0.12582 -0.37429
38 5PY 0.90259 -0.05419 0.31318 0.00000 0.00000
39 5PZ -0.62528 -0.08413 0.40679 0.00000 0.00000
40 6D 0 -0.19191 0.48163 -0.09511 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.55946 0.00307
42 6D-1 0.11247 0.31219 0.19829 0.00000 0.00000
43 6D+2 0.17969 -0.23454 -0.12702 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.30249 -0.16872
45 3 H 1S -0.06915 0.24650 0.11923 0.00000 0.00000
46 2S -1.85486 -0.18219 -0.74971 0.00000 0.00000
47 3S -0.36140 0.15885 0.08268 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 -0.37683 0.61448
49 4PY 0.15769 -0.05845 -0.61733 0.00000 0.00000
50 4PZ -0.14506 -0.12793 0.29228 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.12582 -0.37429
52 5PY -0.90259 -0.05419 0.31318 0.00000 0.00000
53 5PZ -0.62528 0.08413 -0.40679 0.00000 0.00000
54 6D 0 -0.19191 -0.48163 0.09511 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 -0.55946 0.00307
56 6D-1 -0.11247 0.31219 0.19829 0.00000 0.00000
57 6D+2 0.17969 0.23454 0.12702 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.30249 0.16872
36 37 38 39 40
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 3.77363 3.83998 3.99459 4.12373 4.14928
1 1 N 1S 0.00000 -0.02380 0.08108 0.00000 0.00000
2 2S 0.00000 0.35381 0.24047 0.00000 0.00000
3 3S 0.00000 0.29052 0.04985 0.00000 0.00000
4 4S 0.00000 0.95819 0.31301 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13242
6 5PY -0.82744 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.22415 -0.00190 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.71721
9 6PY 2.03908 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.59388 -0.35198 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.32956
12 7PY 0.53153 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.05641 -0.27360 0.00000 0.00000
14 8D 0 0.00000 -0.08769 -0.05087 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.15201
16 8D-1 -0.35939 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.15399 -0.34905 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.20335 0.00000
19 9D 0 0.00000 -0.03075 0.55677 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.61222
21 9D-1 -0.20580 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.01367 0.68389 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.79489 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.14549
26 10F-1 -0.08479 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.15760 0.20474 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.06538 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.08458
30 10F-3 0.02788 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00708 -0.10789 -0.03183 0.00000 0.00000
32 2S -1.48888 -0.45517 0.01257 0.00000 0.00000
33 3S -0.38982 -0.20928 -0.18324 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.54047 -0.53565
35 4PY -0.29610 0.25189 -0.58701 0.00000 0.00000
36 4PZ 0.49300 0.67534 0.14602 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 -0.76702 0.76030
38 5PY 1.03486 0.19754 0.70810 0.00000 0.00000
39 5PZ -1.08060 -0.71944 0.12530 0.00000 0.00000
40 6D 0 -0.14710 -0.10582 0.47804 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 -0.51122 0.42453
42 6D-1 0.20181 0.33137 0.16520 0.00000 0.00000
43 6D+2 0.19693 -0.06172 0.24722 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.51223 -0.53784
45 3 H 1S -0.00708 -0.10789 -0.03183 0.00000 0.00000
46 2S 1.48888 -0.45517 0.01257 0.00000 0.00000
47 3S 0.38982 -0.20928 -0.18324 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 -0.54047 -0.53565
49 4PY -0.29610 -0.25189 0.58701 0.00000 0.00000
50 4PZ -0.49300 0.67534 0.14602 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.76702 0.76030
52 5PY 1.03486 -0.19754 -0.70810 0.00000 0.00000
53 5PZ 1.08060 -0.71944 0.12530 0.00000 0.00000
54 6D 0 0.14710 -0.10582 0.47804 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.51122 0.42453
56 6D-1 0.20181 -0.33137 -0.16520 0.00000 0.00000
57 6D+2 -0.19693 -0.06172 0.24722 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.51223 0.53784
41 42 43 44 45
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 4.23120 4.31265 4.45153 4.51614 4.61831
1 1 N 1S 0.00000 -0.05329 0.00000 -0.21813 0.00000
2 2S 0.00000 -0.24095 0.00000 0.71079 0.00000
3 3S 0.00000 -0.02268 0.00000 0.82277 0.00000
4 4S 0.00000 0.28914 0.00000 2.75516 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.76206 0.00000 0.14454 0.00000 -0.17599
7 5PZ 0.00000 0.35634 0.00000 -0.10279 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 1.83289 0.00000 -3.04921 0.00000 1.10761
10 6PZ 0.00000 -0.76339 0.00000 -1.35127 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.26450 0.00000 -1.51854 0.00000 0.48037
13 7PZ 0.00000 -0.25303 0.00000 -0.91074 0.00000
14 8D 0 0.00000 -0.32235 0.00000 -0.18185 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.18043 0.00000 -0.37084 0.00000 0.13805
17 8D+2 0.00000 -0.00238 0.00000 0.48886 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.86592 0.00000 0.36821 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -1.05084 0.00000 1.80363 0.00000 -0.48182
22 9D+2 0.00000 0.44665 0.00000 -0.84111 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.34213 0.00000 0.16085 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.04909 0.00000 -0.32618 0.00000 -0.14728
27 10F+2 0.00000 -0.41554 0.00000 0.55149 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 0.45794 0.00000 0.31585 0.00000 0.42892
31 2 H 1S -0.03930 0.06558 0.13730 -0.17032 -0.07462
32 2S -1.64357 -0.21526 3.46058 -1.92172 -0.76707
33 3S 0.01410 0.03598 0.44443 -0.27797 0.00451
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.09132 0.18672 -0.18053 0.28253 0.38411
36 4PZ -0.52077 -0.11194 0.17236 -0.37112 0.16477
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.95734 0.19521 -1.69072 0.74994 -0.16141
39 5PZ -0.10439 0.49633 1.24746 -0.39886 -0.62463
40 6D 0 0.37806 0.64353 0.08521 0.05447 -0.29330
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00533 -0.08602 -0.72565 0.53488 0.44081
43 6D+2 0.09337 -0.07725 -0.63251 0.40867 -0.47744
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.03930 0.06558 -0.13730 -0.17032 0.07462
46 2S 1.64357 -0.21526 -3.46058 -1.92172 0.76707
47 3S -0.01410 0.03598 -0.44443 -0.27797 -0.00451
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.09132 -0.18672 -0.18053 -0.28253 0.38411
50 4PZ 0.52077 -0.11194 -0.17236 -0.37112 -0.16477
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.95734 -0.19521 -1.69072 -0.74994 -0.16141
53 5PZ 0.10439 0.49633 -1.24746 -0.39886 0.62463
54 6D 0 -0.37806 0.64353 -0.08521 0.05447 0.29330
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00533 0.08602 -0.72565 -0.53488 0.44081
57 6D+2 -0.09337 -0.07725 0.63251 0.40867 0.47744
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
(B1)--V (B1)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 4.85999 5.02200 5.03894 5.19561 5.54606
1 1 N 1S 0.00000 0.00000 0.00000 -0.05045 0.38316
2 2S 0.00000 0.00000 0.00000 -0.26615 0.74171
3 3S 0.00000 0.00000 0.00000 -0.03318 -0.64969
4 4S 0.00000 0.00000 0.00000 0.46684 0.93313
5 5PX 0.00884 -0.10781 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.21563 -0.07174
8 6PX -0.01258 0.32347 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.37747 0.44867
11 7PX -0.07484 0.23856 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.42483 -0.43616
14 8D 0 0.00000 0.00000 0.00000 -1.00527 -0.49393
15 8D+1 -0.45765 0.98738 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 -0.23114 0.71258
18 8D-2 0.00000 0.00000 1.08458 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 1.12845 -0.25645
20 9D+1 0.14561 -0.92784 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 0.21769 -0.54217
23 9D-2 0.00000 0.00000 -0.85730 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.57845 0.19336
25 10F+1 0.67705 0.61011 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 0.17233 -0.41887
28 10F-2 0.00000 0.00000 0.53384 0.00000 0.00000
29 10F+3 0.65518 -0.19599 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 0.00000 0.00000 -0.05366 0.37124
32 2S 0.00000 0.00000 0.00000 -0.21865 -0.74454
33 3S 0.00000 0.00000 0.00000 -0.01252 -0.15940
34 4PX 0.02364 -0.07964 0.13902 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.23852 -0.64623
36 4PZ 0.00000 0.00000 0.00000 0.03865 0.26069
37 5PX 0.07794 -0.35102 0.24160 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.13825 0.37726
39 5PZ 0.00000 0.00000 0.00000 0.40069 -0.54308
40 6D 0 0.00000 0.00000 0.00000 0.00242 -0.27112
41 6D+1 0.31238 0.11105 0.03582 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 -0.21783 0.03410
43 6D+2 0.00000 0.00000 0.00000 0.11110 -0.25197
44 6D-2 0.28764 0.27541 0.00801 0.00000 0.00000
45 3 H 1S 0.00000 0.00000 0.00000 -0.05366 0.37124
46 2S 0.00000 0.00000 0.00000 -0.21865 -0.74454
47 3S 0.00000 0.00000 0.00000 -0.01252 -0.15940
48 4PX 0.02364 -0.07964 -0.13902 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00000 -0.23852 0.64623
50 4PZ 0.00000 0.00000 0.00000 0.03865 0.26069
51 5PX 0.07794 -0.35102 -0.24160 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 -0.13825 -0.37726
53 5PZ 0.00000 0.00000 0.00000 0.40069 -0.54308
54 6D 0 0.00000 0.00000 0.00000 0.00242 -0.27112
55 6D+1 0.31238 0.11105 -0.03582 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.21783 -0.03410
57 6D+2 0.00000 0.00000 0.00000 0.11110 -0.25197
58 6D-2 -0.28764 -0.27541 0.00801 0.00000 0.00000
51 52 53 54 55
(B2)--V (B1)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 5.77264 5.81778 5.85116 6.00828 6.16347
1 1 N 1S 0.00000 0.00000 -0.05879 0.00000 -0.23014
2 2S 0.00000 0.00000 0.77680 0.00000 -0.96912
3 3S 0.00000 0.00000 0.65899 0.00000 0.14809
4 4S 0.00000 0.00000 0.09022 0.00000 -0.81438
5 5PX 0.00000 -0.34086 0.00000 0.00000 0.00000
6 5PY -0.72394 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.53453 0.00000 -0.10618
8 6PX 0.00000 1.16771 0.00000 0.00000 0.00000
9 6PY 1.47018 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.21607 0.00000 0.99182
11 7PX 0.00000 0.10495 0.00000 0.00000 0.00000
12 7PY 0.42639 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.07550 0.00000 0.46567
14 8D 0 0.00000 0.00000 -0.16093 0.00000 -0.26790
15 8D+1 0.00000 -0.43550 0.00000 0.00000 0.00000
16 8D-1 0.36874 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.73277 0.00000 -0.25653
18 8D-2 0.00000 0.00000 0.00000 -0.43886 0.00000
19 9D 0 0.00000 0.00000 -0.41630 0.00000 -0.88230
20 9D+1 0.00000 -0.59444 0.00000 0.00000 0.00000
21 9D-1 -0.83779 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.33080 0.00000 -0.46443
23 9D-2 0.00000 0.00000 0.00000 -0.75523 0.00000
24 10F 0 0.00000 0.00000 0.14441 0.00000 0.95627
25 10F+1 0.00000 0.42695 0.00000 0.00000 0.00000
26 10F-1 -0.44099 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.53809 0.00000 0.63208
28 10F-2 0.00000 0.00000 0.00000 1.22691 0.00000
29 10F+3 0.00000 -0.95819 0.00000 0.00000 0.00000
30 10F-3 -0.88386 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.55357 0.00000 0.47948 0.00000 -0.50826
32 2S -0.44902 0.00000 -0.61276 0.00000 1.03197
33 3S 0.01523 0.00000 -0.00917 0.00000 0.06335
34 4PX 0.00000 -0.44475 0.00000 0.49008 0.00000
35 4PY 0.12736 0.00000 -0.16053 0.00000 -0.08595
36 4PZ -0.41493 0.00000 -0.08521 0.00000 -0.56278
37 5PX 0.00000 -0.41570 0.00000 0.37533 0.00000
38 5PY -0.29680 0.00000 0.38541 0.00000 -0.76748
39 5PZ -0.22315 0.00000 -0.52556 0.00000 0.13289
40 6D 0 -0.54348 0.00000 -0.30556 0.00000 -0.51014
41 6D+1 0.00000 -0.51196 0.00000 0.52982 0.00000
42 6D-1 -0.14566 0.00000 0.67639 0.00000 -0.02145
43 6D+2 -0.42928 0.00000 0.08340 0.00000 -0.52282
44 6D-2 0.00000 0.66864 0.00000 -0.61477 0.00000
45 3 H 1S 0.55357 0.00000 0.47948 0.00000 -0.50826
46 2S 0.44902 0.00000 -0.61276 0.00000 1.03197
47 3S -0.01523 0.00000 -0.00917 0.00000 0.06335
48 4PX 0.00000 -0.44475 0.00000 -0.49008 0.00000
49 4PY 0.12736 0.00000 0.16053 0.00000 0.08595
50 4PZ 0.41493 0.00000 -0.08521 0.00000 -0.56278
51 5PX 0.00000 -0.41570 0.00000 -0.37533 0.00000
52 5PY -0.29680 0.00000 -0.38541 0.00000 0.76748
53 5PZ 0.22315 0.00000 -0.52556 0.00000 0.13289
54 6D 0 0.54348 0.00000 -0.30556 0.00000 -0.51014
55 6D+1 0.00000 -0.51196 0.00000 -0.52982 0.00000
56 6D-1 -0.14566 0.00000 -0.67639 0.00000 0.02145
57 6D+2 0.42928 0.00000 0.08340 0.00000 -0.52282
58 6D-2 0.00000 -0.66864 0.00000 -0.61477 0.00000
56 57 58
(B2)--V (B2)--V (A1)--V
Eigenvalues -- 6.25544 7.14168 11.45071
1 1 N 1S 0.00000 0.00000 1.67794
2 2S 0.00000 0.00000 7.03420
3 3S 0.00000 0.00000 -2.60323
4 4S 0.00000 0.00000 4.19790
5 5PX 0.00000 0.00000 0.00000
6 5PY -0.38355 -0.41555 0.00000
7 5PZ 0.00000 0.00000 0.41208
8 6PX 0.00000 0.00000 0.00000
9 6PY -0.21346 3.56968 0.00000
10 6PZ 0.00000 0.00000 -3.71630
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.30910 0.81771 0.00000
13 7PZ 0.00000 0.00000 -1.56482
14 8D 0 0.00000 0.00000 0.05813
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.61005 -1.15095 0.00000
17 8D+2 0.00000 0.00000 -0.40505
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.12773
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 -1.08050 -1.45254 0.00000
22 9D+2 0.00000 0.00000 -1.48365
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.40734
25 10F+1 0.00000 0.00000 0.00000
26 10F-1 1.17085 0.75374 0.00000
27 10F+2 0.00000 0.00000 0.78548
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000
30 10F-3 0.07897 -0.35336 0.00000
31 2 H 1S -0.65925 -0.56444 -0.35665
32 2S 0.26150 -2.98709 -4.83480
33 3S -0.05328 0.01537 -0.24479
34 4PX 0.00000 0.00000 0.00000
35 4PY 0.35975 0.93840 0.71906
36 4PZ 0.20764 -0.64260 -0.65907
37 5PX 0.00000 0.00000 0.00000
38 5PY -0.30330 1.16620 1.88645
39 5PZ 0.35431 -0.86590 -1.59691
40 6D 0 0.49972 0.05668 -0.15970
41 6D+1 0.00000 0.00000 0.00000
42 6D-1 -0.40825 0.61446 0.80629
43 6D+2 -0.14073 0.47360 0.42371
44 6D-2 0.00000 0.00000 0.00000
45 3 H 1S 0.65925 0.56444 -0.35665
46 2S -0.26150 2.98709 -4.83480
47 3S 0.05328 -0.01537 -0.24479
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.35975 0.93840 -0.71906
50 4PZ -0.20764 0.64260 -0.65907
51 5PX 0.00000 0.00000 0.00000
52 5PY -0.30330 1.16620 -1.88645
53 5PZ -0.35431 0.86590 -1.59691
54 6D 0 -0.49972 -0.05668 -0.15970
55 6D+1 0.00000 0.00000 0.00000
56 6D-1 -0.40825 0.61446 -0.80629
57 6D+2 0.14073 -0.47360 0.42371
58 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99846
2 2S -0.11337 0.26160
3 3S 0.01367 0.06822 0.01979
4 4S -0.07056 0.18271 0.04914 0.16290
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11981
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01413 0.03528 0.01091 0.07779 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16036
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01111 0.03937 0.01262 0.09431 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12814
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01974 0.05525 0.01618 0.08941 0.00000
14 8D 0 0.00022 -0.00038 -0.00014 -0.00162 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00231
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00061 -0.00202 -0.00050 -0.00025 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00047 -0.00212 -0.00071 -0.00578 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00920
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00180 -0.00340 -0.00081 -0.00049 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00010 0.00041 0.00010 0.00010 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00114
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00056 0.00142 0.00036 0.00058 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 0.00070
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01222 0.02912 0.00695 -0.00084 0.00000
32 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
33 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00292
35 4PY 0.00115 -0.00278 -0.00066 0.00018 0.00000
36 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00729
38 5PY 0.00005 -0.00106 -0.00017 0.00318 0.00000
39 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
40 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00080
42 6D-1 0.00053 -0.00066 -0.00015 -0.00002 0.00000
43 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00090
45 3 H 1S -0.01222 0.02912 0.00695 -0.00084 0.00000
46 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
47 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00292
49 4PY -0.00115 0.00278 0.00066 -0.00018 0.00000
50 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00729
52 5PY -0.00005 0.00106 0.00017 -0.00318 0.00000
53 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
54 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00080
56 6D-1 -0.00053 0.00066 0.00015 0.00002 0.00000
57 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00090
6 7 8 9 10
6 5PY 0.06549
7 5PZ 0.00000 0.08497
8 6PX 0.00000 0.00000 0.21464
9 6PY 0.07886 0.00000 0.00000 0.09495
10 6PZ 0.00000 0.10609 0.00000 0.00000 0.13258
11 7PX 0.00000 0.00000 0.17150 0.00000 0.00000
12 7PY 0.03882 0.00000 0.00000 0.04675 0.00000
13 7PZ 0.00000 0.08410 0.00000 0.00000 0.10464
14 8D 0 0.00000 -0.00209 0.00000 0.00000 -0.00262
15 8D+1 0.00000 0.00000 -0.00309 0.00000 0.00000
16 8D-1 -0.00444 0.00000 0.00000 -0.00535 0.00000
17 8D+2 0.00000 0.00149 0.00000 0.00000 0.00191
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00677 0.00000 0.00000 -0.00847
20 9D+1 0.00000 0.00000 -0.01231 0.00000 0.00000
21 9D-1 -0.00611 0.00000 0.00000 -0.00735 0.00000
22 9D+2 0.00000 0.00239 0.00000 0.00000 0.00307
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00023 0.00000 0.00000 -0.00029
25 10F+1 0.00000 0.00000 -0.00152 0.00000 0.00000
26 10F-1 -0.00012 0.00000 0.00000 -0.00014 0.00000
27 10F+2 0.00000 -0.00044 0.00000 0.00000 -0.00058
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00093 0.00000 0.00000
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32 2S 0.06113 -0.04573 0.00000 0.07361 -0.05783
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36 4PZ 0.00306 -0.00027 0.00000 0.00369 -0.00041
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43 6D+2 -0.00069 0.00081 0.00000 -0.00083 0.00102
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46 2S -0.06113 -0.04573 0.00000 -0.07361 -0.05783
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52 5PY -0.00457 -0.00577 0.00000 -0.00550 -0.00727
53 5PZ -0.00580 0.00256 0.00000 -0.00699 0.00314
54 6D 0 -0.00038 0.00054 0.00000 -0.00046 0.00067
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57 6D+2 0.00069 0.00081 0.00000 0.00083 0.00102
58 6D-2 0.00000 0.00000 0.00121 0.00000 0.00000
11 12 13 14 15
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25 10F+1 -0.00122 0.00000 0.00000 0.00000 0.00002
26 10F-1 0.00000 -0.00007 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00030 0.00001 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00075 0.00000 0.00000 0.00000 -0.00001
30 10F-3 0.00000 -0.00014 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.02149 -0.02440 0.00077 0.00000
32 2S 0.00000 0.03624 -0.04208 0.00120 0.00000
33 3S 0.00000 0.01316 -0.01397 0.00035 0.00000
34 4PX 0.00313 0.00000 0.00000 0.00000 -0.00006
35 4PY 0.00000 -0.00136 0.00248 -0.00008 0.00000
36 4PZ 0.00000 0.00181 0.00002 0.00001 0.00000
37 5PX 0.00780 0.00000 0.00000 0.00000 -0.00014
38 5PY 0.00000 -0.00271 0.00543 -0.00015 0.00000
39 5PZ 0.00000 0.00344 0.00281 -0.00006 0.00000
40 6D 0 0.00000 0.00023 0.00055 -0.00001 0.00000
41 6D+1 0.00086 0.00000 0.00000 0.00000 -0.00002
42 6D-1 0.00000 -0.00091 0.00049 -0.00002 0.00000
43 6D+2 0.00000 -0.00041 0.00077 -0.00002 0.00000
44 6D-2 -0.00097 0.00000 0.00000 0.00000 0.00002
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46 2S 0.00000 -0.03624 -0.04208 0.00120 0.00000
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49 4PY 0.00000 -0.00136 -0.00248 0.00008 0.00000
50 4PZ 0.00000 -0.00181 0.00002 0.00001 0.00000
51 5PX 0.00780 0.00000 0.00000 0.00000 -0.00014
52 5PY 0.00000 -0.00271 -0.00543 0.00015 0.00000
53 5PZ 0.00000 -0.00344 0.00281 -0.00006 0.00000
54 6D 0 0.00000 -0.00023 0.00055 -0.00001 0.00000
55 6D+1 0.00086 0.00000 0.00000 0.00000 -0.00002
56 6D-1 0.00000 -0.00091 -0.00049 0.00002 0.00000
57 6D+2 0.00000 0.00041 0.00077 -0.00002 0.00000
58 6D-2 0.00097 0.00000 0.00000 0.00000 -0.00002
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17 8D+2 0.00000 0.00005
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21 9D-1 0.00041 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00001 0.00000 0.00002 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00002 0.00000 0.00004 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 -0.00005
30 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00246 -0.00093 0.00000 0.00235 0.00000
32 2S -0.00414 -0.00121 0.00000 0.00375 0.00000
33 3S -0.00150 -0.00026 0.00000 0.00114 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00022
35 4PY 0.00016 0.00009 0.00000 -0.00024 0.00000
36 4PZ -0.00021 -0.00004 0.00000 0.00003 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
38 5PY 0.00031 0.00014 0.00000 -0.00047 0.00000
39 5PZ -0.00039 0.00001 0.00000 -0.00020 0.00000
40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
42 6D-1 0.00010 0.00002 0.00000 -0.00005 0.00000
43 6D+2 0.00005 0.00002 0.00000 -0.00007 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00007
45 3 H 1S 0.00246 -0.00093 0.00000 0.00235 0.00000
46 2S 0.00414 -0.00121 0.00000 0.00375 0.00000
47 3S 0.00150 -0.00026 0.00000 0.00114 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00022
49 4PY 0.00016 -0.00009 0.00000 0.00024 0.00000
50 4PZ 0.00021 -0.00004 0.00000 0.00003 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00056
52 5PY 0.00031 -0.00014 0.00000 0.00047 0.00000
53 5PZ 0.00039 0.00001 0.00000 -0.00020 0.00000
54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
56 6D-1 0.00010 -0.00002 0.00000 0.00005 0.00000
57 6D+2 -0.00005 0.00002 0.00000 -0.00007 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00007
21 22 23 24 25
21 9D-1 0.00057
22 9D+2 0.00000 0.00015
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00002 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00004 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
30 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00338 -0.00151 0.00000 0.00016 0.00000
32 2S -0.00570 -0.00197 0.00000 0.00020 0.00000
33 3S -0.00207 -0.00042 0.00000 0.00004 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
35 4PY 0.00021 0.00015 0.00000 -0.00002 0.00000
36 4PZ -0.00029 -0.00007 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
38 5PY 0.00043 0.00022 0.00000 -0.00002 0.00000
39 5PZ -0.00054 0.00001 0.00000 0.00000 0.00000
40 6D 0 -0.00004 0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
42 6D-1 0.00014 0.00003 0.00000 0.00000 0.00000
43 6D+2 0.00006 0.00003 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
45 3 H 1S 0.00338 -0.00151 0.00000 0.00016 0.00000
46 2S 0.00570 -0.00197 0.00000 0.00020 0.00000
47 3S 0.00207 -0.00042 0.00000 0.00004 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
49 4PY 0.00021 -0.00015 0.00000 0.00002 0.00000
50 4PZ 0.00029 -0.00007 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00007
52 5PY 0.00043 -0.00022 0.00000 0.00002 0.00000
53 5PZ 0.00054 0.00001 0.00000 0.00000 0.00000
54 6D 0 0.00004 0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
56 6D-1 0.00014 -0.00003 0.00000 0.00000 0.00000
57 6D+2 -0.00006 0.00003 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00001
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 0.00000
31 2 H 1S -0.00007 0.00041 0.00000 0.00000 -0.00013
32 2S -0.00011 0.00049 0.00000 0.00000 -0.00021
33 3S -0.00004 0.00008 0.00000 0.00000 -0.00008
34 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
35 4PY 0.00000 -0.00004 0.00000 0.00000 0.00001
36 4PZ -0.00001 0.00002 0.00000 0.00000 -0.00001
37 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
38 5PY 0.00001 -0.00005 0.00000 0.00000 0.00002
39 5PZ -0.00001 0.00001 0.00000 0.00000 -0.00002
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00001
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
45 3 H 1S 0.00007 0.00041 0.00000 0.00000 0.00013
46 2S 0.00011 0.00049 0.00000 0.00000 0.00021
47 3S 0.00004 0.00008 0.00000 0.00000 0.00008
48 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
49 4PY 0.00000 0.00004 0.00000 0.00000 0.00001
50 4PZ 0.00001 0.00002 0.00000 0.00000 0.00001
51 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
52 5PY 0.00001 0.00005 0.00000 0.00000 0.00002
53 5PZ 0.00001 0.00001 0.00000 0.00000 0.00002
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00001
57 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
31 32 33 34 35
31 2 H 1S 0.03605
32 2S 0.05531 0.08772
33 3S 0.01717 0.02855 0.00991
34 4PX 0.00000 0.00000 0.00000 0.00007
35 4PY -0.00286 -0.00429 -0.00127 0.00000 0.00024
36 4PZ 0.00237 0.00355 0.00110 0.00000 -0.00017
37 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
38 5PY -0.00501 -0.00791 -0.00253 0.00000 0.00041
39 5PZ 0.00292 0.00456 0.00155 0.00000 -0.00017
40 6D 0 0.00007 0.00010 0.00004 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
42 6D-1 -0.00118 -0.00187 -0.00062 0.00000 0.00009
43 6D+2 -0.00071 -0.00114 -0.00037 0.00000 0.00006
44 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
45 3 H 1S -0.00409 -0.01237 -0.00741 0.00000 -0.00031
46 2S -0.01237 -0.02640 -0.01289 0.00000 0.00000
47 3S -0.00741 -0.01289 -0.00514 0.00000 0.00029
48 4PX 0.00000 0.00000 0.00000 0.00007 0.00000
49 4PY 0.00031 0.00000 -0.00029 0.00000 -0.00008
50 4PZ -0.00102 -0.00216 -0.00098 0.00000 0.00004
51 5PX 0.00000 0.00000 0.00000 0.00018 0.00000
52 5PY -0.00005 -0.00062 -0.00057 0.00000 -0.00009
53 5PZ -0.00351 -0.00628 -0.00238 0.00000 0.00024
54 6D 0 -0.00035 -0.00061 -0.00022 0.00000 0.00003
55 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
56 6D-1 -0.00051 -0.00098 -0.00042 0.00000 0.00002
57 6D+2 0.00005 0.00015 0.00010 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
36 37 38 39 40
36 4PZ 0.00019
37 5PX 0.00000 0.00044
38 5PY -0.00028 0.00000 0.00076
39 5PZ 0.00031 0.00000 -0.00028 0.00064
40 6D 0 0.00002 0.00000 0.00001 0.00005 0.00001
41 6D+1 0.00000 0.00005 0.00000 0.00000 0.00000
42 6D-1 -0.00009 0.00000 0.00016 -0.00013 -0.00001
43 6D+2 -0.00004 0.00000 0.00011 -0.00004 0.00000
44 6D-2 0.00000 -0.00005 0.00000 0.00000 0.00000
45 3 H 1S -0.00102 0.00000 0.00005 -0.00351 -0.00035
46 2S -0.00216 0.00000 0.00062 -0.00628 -0.00061
47 3S -0.00098 0.00000 0.00057 -0.00238 -0.00022
48 4PX 0.00000 0.00018 0.00000 0.00000 0.00000
49 4PY -0.00004 0.00000 -0.00009 -0.00024 -0.00003
50 4PZ -0.00009 0.00000 0.00015 -0.00023 -0.00002
51 5PX 0.00000 0.00044 0.00000 0.00000 0.00000
52 5PY -0.00015 0.00000 -0.00012 -0.00053 -0.00006
53 5PZ -0.00023 0.00000 0.00053 -0.00039 -0.00001
54 6D 0 -0.00002 0.00000 0.00006 -0.00001 0.00000
55 6D+1 0.00000 0.00005 0.00000 0.00000 0.00000
56 6D-1 -0.00006 0.00000 0.00006 -0.00014 -0.00001
57 6D+2 0.00002 0.00000 0.00001 0.00008 0.00001
58 6D-2 0.00000 0.00005 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00001
42 6D-1 0.00000 0.00004
43 6D+2 0.00000 0.00002 0.00002
44 6D-2 -0.00001 0.00000 0.00000 0.00001
45 3 H 1S 0.00000 0.00051 0.00005 0.00000 0.03605
46 2S 0.00000 0.00098 0.00015 0.00000 0.05531
47 3S 0.00000 0.00042 0.00010 0.00000 0.01717
48 4PX 0.00002 0.00000 0.00000 -0.00002 0.00000
49 4PY 0.00000 0.00002 -0.00001 0.00000 0.00286
50 4PZ 0.00000 0.00006 0.00002 0.00000 0.00237
51 5PX 0.00005 0.00000 0.00000 -0.00005 0.00000
52 5PY 0.00000 0.00006 -0.00001 0.00000 0.00501
53 5PZ 0.00000 0.00014 0.00008 0.00000 0.00292
54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00007
55 6D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00118
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00071
58 6D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
46 47 48 49 50
46 2S 0.08772
47 3S 0.02855 0.00991
48 4PX 0.00000 0.00000 0.00007
49 4PY 0.00429 0.00127 0.00000 0.00024
50 4PZ 0.00355 0.00110 0.00000 0.00017 0.00019
51 5PX 0.00000 0.00000 0.00018 0.00000 0.00000
52 5PY 0.00791 0.00253 0.00000 0.00041 0.00028
53 5PZ 0.00456 0.00155 0.00000 0.00017 0.00031
54 6D 0 0.00010 0.00004 0.00000 0.00000 0.00002
55 6D+1 0.00000 0.00000 0.00002 0.00000 0.00000
56 6D-1 0.00187 0.00062 0.00000 0.00009 0.00009
57 6D+2 -0.00114 -0.00037 0.00000 -0.00006 -0.00004
58 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00044
52 5PY 0.00000 0.00076
53 5PZ 0.00000 0.00028 0.00064
54 6D 0 0.00000 -0.00001 0.00005 0.00001
55 6D+1 0.00005 0.00000 0.00000 0.00000 0.00001
56 6D-1 0.00000 0.00016 0.00013 0.00001 0.00000
57 6D+2 0.00000 -0.00011 -0.00004 0.00000 0.00000
58 6D-2 0.00005 0.00000 0.00000 0.00000 0.00001
56 57 58
56 6D-1 0.00004
57 6D+2 -0.00002 0.00002
58 6D-2 0.00000 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 0.99846
2 2S -0.11337 0.26160
3 3S 0.01367 0.06822 0.01979
4 4S -0.07056 0.18271 0.04914 0.16290
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01413 0.03528 0.01091 0.07779 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01111 0.03937 0.01262 0.09431 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01974 0.05525 0.01618 0.08941 0.00000
14 8D 0 0.00022 -0.00038 -0.00014 -0.00162 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 0.00061 -0.00202 -0.00050 -0.00025 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00047 -0.00212 -0.00071 -0.00578 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 0.00180 -0.00340 -0.00081 -0.00049 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00010 0.00041 0.00010 0.00010 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 -0.00056 0.00142 0.00036 0.00058 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 -0.01222 0.02912 0.00695 -0.00084 0.00000
32 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
33 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00115 -0.00278 -0.00066 0.00018 0.00000
36 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00005 -0.00106 -0.00017 0.00318 0.00000
39 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
40 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00053 -0.00066 -0.00015 -0.00002 0.00000
43 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.01222 0.02912 0.00695 -0.00084 0.00000
46 2S -0.00803 0.01965 0.00415 -0.01832 0.00000
47 3S 0.00127 -0.00475 -0.00156 -0.01232 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00115 0.00278 0.00066 -0.00018 0.00000
50 4PZ -0.00141 0.00341 0.00088 0.00190 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00005 0.00106 0.00017 -0.00318 0.00000
53 5PZ -0.00139 0.00438 0.00121 0.00437 0.00000
54 6D 0 -0.00026 0.00045 0.00012 0.00063 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00053 0.00066 0.00015 0.00002 0.00000
57 6D+2 0.00011 -0.00006 0.00001 0.00050 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.06549
7 5PZ 0.00000 0.08497
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.07886 0.00000 0.00000 0.09495
10 6PZ 0.00000 0.10609 0.00000 0.00000 0.13258
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12 7PY 0.03882 0.00000 0.00000 0.04675 0.00000
13 7PZ 0.00000 0.08410 0.00000 0.00000 0.10464
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17 8D+2 0.00000 0.00149 0.00000 0.00000 0.00191
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00677 0.00000 0.00000 -0.00847
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 -0.00611 0.00000 0.00000 -0.00735 0.00000
22 9D+2 0.00000 0.00239 0.00000 0.00000 0.00307
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00012 0.00000 0.00000 -0.00014 0.00000
27 10F+2 0.00000 -0.00044 0.00000 0.00000 -0.00058
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 -0.00023 0.00000 0.00000 -0.00027 0.00000
31 2 H 1S 0.03626 -0.02804 0.00000 0.04366 -0.03578
32 2S 0.06113 -0.04573 0.00000 0.07361 -0.05783
33 3S 0.02220 -0.01421 0.00000 0.02673 -0.01777
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00230 0.00283 0.00000 -0.00277 0.00361
36 4PZ 0.00306 -0.00027 0.00000 0.00369 -0.00041
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00457 0.00577 0.00000 -0.00550 0.00727
39 5PZ 0.00580 0.00256 0.00000 0.00699 0.00314
40 6D 0 0.00038 0.00054 0.00000 0.00046 0.00067
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00153 0.00057 0.00000 -0.00184 0.00073
43 6D+2 -0.00069 0.00081 0.00000 -0.00083 0.00102
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.03626 -0.02804 0.00000 -0.04366 -0.03578
46 2S -0.06113 -0.04573 0.00000 -0.07361 -0.05783
47 3S -0.02220 -0.01421 0.00000 -0.02673 -0.01777
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00230 -0.00283 0.00000 -0.00277 -0.00361
50 4PZ -0.00306 -0.00027 0.00000 -0.00369 -0.00041
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00457 -0.00577 0.00000 -0.00550 -0.00727
53 5PZ -0.00580 0.00256 0.00000 -0.00699 0.00314
54 6D 0 -0.00038 0.00054 0.00000 -0.00046 0.00067
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00153 -0.00057 0.00000 -0.00184 -0.00073
57 6D+2 0.00069 0.00081 0.00000 0.00083 0.00102
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.02302
13 7PZ 0.00000 0.00000 0.08493
14 8D 0 0.00000 0.00000 -0.00203 0.00005
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.00263 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00125 -0.00004 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00664 0.00017 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.00362 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00200 -0.00007 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.00018 0.00001 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.00007 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00030 0.00001 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 -0.00014 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.02149 -0.02440 0.00077 0.00000
32 2S 0.00000 0.03624 -0.04208 0.00120 0.00000
33 3S 0.00000 0.01316 -0.01397 0.00035 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00136 0.00248 -0.00008 0.00000
36 4PZ 0.00000 0.00181 0.00002 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 -0.00271 0.00543 -0.00015 0.00000
39 5PZ 0.00000 0.00344 0.00281 -0.00006 0.00000
40 6D 0 0.00000 0.00023 0.00055 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00091 0.00049 -0.00002 0.00000
43 6D+2 0.00000 -0.00041 0.00077 -0.00002 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 -0.02149 -0.02440 0.00077 0.00000
46 2S 0.00000 -0.03624 -0.04208 0.00120 0.00000
47 3S 0.00000 -0.01316 -0.01397 0.00035 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 -0.00136 -0.00248 0.00008 0.00000
50 4PZ 0.00000 -0.00181 0.00002 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00271 -0.00543 0.00015 0.00000
53 5PZ 0.00000 -0.00344 0.00281 -0.00006 0.00000
54 6D 0 0.00000 -0.00023 0.00055 -0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00091 -0.00049 0.00002 0.00000
57 6D+2 0.00000 0.00041 0.00077 -0.00002 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00030
17 8D+2 0.00000 0.00005
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00013 0.00000 0.00054
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00041 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00009 0.00000 -0.00020 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00001 0.00000 0.00002 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00002 0.00000 0.00004 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 0.00002 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00246 -0.00093 0.00000 0.00235 0.00000
32 2S -0.00414 -0.00121 0.00000 0.00375 0.00000
33 3S -0.00150 -0.00026 0.00000 0.00114 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00016 0.00009 0.00000 -0.00024 0.00000
36 4PZ -0.00021 -0.00004 0.00000 0.00003 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00031 0.00014 0.00000 -0.00047 0.00000
39 5PZ -0.00039 0.00001 0.00000 -0.00020 0.00000
40 6D 0 -0.00003 0.00001 0.00000 -0.00004 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00010 0.00002 0.00000 -0.00005 0.00000
43 6D+2 0.00005 0.00002 0.00000 -0.00007 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00246 -0.00093 0.00000 0.00235 0.00000
46 2S 0.00414 -0.00121 0.00000 0.00375 0.00000
47 3S 0.00150 -0.00026 0.00000 0.00114 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00016 -0.00009 0.00000 0.00024 0.00000
50 4PZ 0.00021 -0.00004 0.00000 0.00003 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00031 -0.00014 0.00000 0.00047 0.00000
53 5PZ 0.00039 0.00001 0.00000 -0.00020 0.00000
54 6D 0 0.00003 0.00001 0.00000 -0.00004 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00010 -0.00002 0.00000 0.00005 0.00000
57 6D+2 -0.00005 0.00002 0.00000 -0.00007 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00057
22 9D+2 0.00000 0.00015
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00002 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00004 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00338 -0.00151 0.00000 0.00016 0.00000
32 2S -0.00570 -0.00197 0.00000 0.00020 0.00000
33 3S -0.00207 -0.00042 0.00000 0.00004 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00021 0.00015 0.00000 -0.00002 0.00000
36 4PZ -0.00029 -0.00007 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00043 0.00022 0.00000 -0.00002 0.00000
39 5PZ -0.00054 0.00001 0.00000 0.00000 0.00000
40 6D 0 -0.00004 0.00001 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00014 0.00003 0.00000 0.00000 0.00000
43 6D+2 0.00006 0.00003 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00338 -0.00151 0.00000 0.00016 0.00000
46 2S 0.00570 -0.00197 0.00000 0.00020 0.00000
47 3S 0.00207 -0.00042 0.00000 0.00004 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00021 -0.00015 0.00000 0.00002 0.00000
50 4PZ 0.00029 -0.00007 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00043 -0.00022 0.00000 0.00002 0.00000
53 5PZ 0.00054 0.00001 0.00000 0.00000 0.00000
54 6D 0 0.00004 0.00001 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00014 -0.00003 0.00000 0.00000 0.00000
57 6D+2 -0.00006 0.00003 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00001
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 0.00000
31 2 H 1S -0.00007 0.00041 0.00000 0.00000 -0.00013
32 2S -0.00011 0.00049 0.00000 0.00000 -0.00021
33 3S -0.00004 0.00008 0.00000 0.00000 -0.00008
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00004 0.00000 0.00000 0.00001
36 4PZ -0.00001 0.00002 0.00000 0.00000 -0.00001
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00001 -0.00005 0.00000 0.00000 0.00002
39 5PZ -0.00001 0.00001 0.00000 0.00000 -0.00002
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00001
43 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00007 0.00041 0.00000 0.00000 0.00013
46 2S 0.00011 0.00049 0.00000 0.00000 0.00021
47 3S 0.00004 0.00008 0.00000 0.00000 0.00008
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00004 0.00000 0.00000 0.00001
50 4PZ 0.00001 0.00002 0.00000 0.00000 0.00001
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00001 0.00005 0.00000 0.00000 0.00002
53 5PZ 0.00001 0.00001 0.00000 0.00000 0.00002
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00001 0.00000 0.00000 0.00001
57 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03605
32 2S 0.05531 0.08772
33 3S 0.01717 0.02855 0.00991
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY -0.00286 -0.00429 -0.00127 0.00000 0.00024
36 4PZ 0.00237 0.00355 0.00110 0.00000 -0.00017
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00501 -0.00791 -0.00253 0.00000 0.00041
39 5PZ 0.00292 0.00456 0.00155 0.00000 -0.00017
40 6D 0 0.00007 0.00010 0.00004 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00118 -0.00187 -0.00062 0.00000 0.00009
43 6D+2 -0.00071 -0.00114 -0.00037 0.00000 0.00006
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00409 -0.01237 -0.00741 0.00000 -0.00031
46 2S -0.01237 -0.02640 -0.01289 0.00000 0.00000
47 3S -0.00741 -0.01289 -0.00514 0.00000 0.00029
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00031 0.00000 -0.00029 0.00000 -0.00008
50 4PZ -0.00102 -0.00216 -0.00098 0.00000 0.00004
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00005 -0.00062 -0.00057 0.00000 -0.00009
53 5PZ -0.00351 -0.00628 -0.00238 0.00000 0.00024
54 6D 0 -0.00035 -0.00061 -0.00022 0.00000 0.00003
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00051 -0.00098 -0.00042 0.00000 0.00002
57 6D+2 0.00005 0.00015 0.00010 0.00000 0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00019
37 5PX 0.00000 0.00000
38 5PY -0.00028 0.00000 0.00076
39 5PZ 0.00031 0.00000 -0.00028 0.00064
40 6D 0 0.00002 0.00000 0.00001 0.00005 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.00009 0.00000 0.00016 -0.00013 -0.00001
43 6D+2 -0.00004 0.00000 0.00011 -0.00004 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00102 0.00000 0.00005 -0.00351 -0.00035
46 2S -0.00216 0.00000 0.00062 -0.00628 -0.00061
47 3S -0.00098 0.00000 0.00057 -0.00238 -0.00022
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY -0.00004 0.00000 -0.00009 -0.00024 -0.00003
50 4PZ -0.00009 0.00000 0.00015 -0.00023 -0.00002
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00015 0.00000 -0.00012 -0.00053 -0.00006
53 5PZ -0.00023 0.00000 0.00053 -0.00039 -0.00001
54 6D 0 -0.00002 0.00000 0.00006 -0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 -0.00006 0.00000 0.00006 -0.00014 -0.00001
57 6D+2 0.00002 0.00000 0.00001 0.00008 0.00001
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00000
42 6D-1 0.00000 0.00004
43 6D+2 0.00000 0.00002 0.00002
44 6D-2 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00051 0.00005 0.00000 0.03605
46 2S 0.00000 0.00098 0.00015 0.00000 0.05531
47 3S 0.00000 0.00042 0.00010 0.00000 0.01717
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00002 -0.00001 0.00000 0.00286
50 4PZ 0.00000 0.00006 0.00002 0.00000 0.00237
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00006 -0.00001 0.00000 0.00501
53 5PZ 0.00000 0.00014 0.00008 0.00000 0.00292
54 6D 0 0.00000 0.00001 0.00001 0.00000 0.00007
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00003 0.00001 0.00000 0.00118
57 6D+2 0.00000 -0.00001 0.00000 0.00000 -0.00071
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 0.08772
47 3S 0.02855 0.00991
48 4PX 0.00000 0.00000 0.00000
49 4PY 0.00429 0.00127 0.00000 0.00024
50 4PZ 0.00355 0.00110 0.00000 0.00017 0.00019
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00791 0.00253 0.00000 0.00041 0.00028
53 5PZ 0.00456 0.00155 0.00000 0.00017 0.00031
54 6D 0 0.00010 0.00004 0.00000 0.00000 0.00002
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00187 0.00062 0.00000 0.00009 0.00009
57 6D+2 -0.00114 -0.00037 0.00000 -0.00006 -0.00004
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00076
53 5PZ 0.00000 0.00028 0.00064
54 6D 0 0.00000 -0.00001 0.00005 0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00016 0.00013 0.00001 0.00000
57 6D+2 0.00000 -0.00011 -0.00004 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00004
57 6D+2 -0.00002 0.00002
58 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 1.99692
2 2S -0.02327 0.52320
3 3S 0.01433 0.10347 0.03959
4 4S -0.02080 0.30395 0.05189 0.32580
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11981
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 0.09774
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 0.02784
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 -0.00024 0.01295 0.00120 -0.00048 0.00000
32 2S -0.00111 0.01818 0.00222 -0.02212 0.00000
33 3S 0.00017 -0.00454 -0.00082 -0.01817 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
35 4PY -0.00004 0.00110 0.00018 -0.00004 0.00000
36 4PZ -0.00004 0.00110 0.00019 0.00034 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00100
38 5PY -0.00001 0.00096 0.00013 -0.00213 0.00000
39 5PZ -0.00025 0.00323 0.00071 0.00237 0.00000
40 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00008
42 6D-1 -0.00009 0.00025 0.00008 0.00000 0.00000
43 6D+2 -0.00001 0.00001 0.00000 -0.00003 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00012
45 3 H 1S -0.00024 0.01295 0.00120 -0.00048 0.00000
46 2S -0.00111 0.01818 0.00222 -0.02212 0.00000
47 3S 0.00017 -0.00454 -0.00082 -0.01817 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00013
49 4PY -0.00004 0.00110 0.00018 -0.00004 0.00000
50 4PZ -0.00004 0.00110 0.00019 0.00034 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00100
52 5PY -0.00001 0.00096 0.00013 -0.00213 0.00000
53 5PZ -0.00025 0.00323 0.00071 0.00237 0.00000
54 6D 0 -0.00001 0.00002 0.00001 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00008
56 6D-1 -0.00009 0.00025 0.00008 0.00000 0.00000
57 6D+2 -0.00001 0.00001 0.00000 -0.00003 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00012
6 7 8 9 10
6 5PY 0.13099
7 5PZ 0.00000 0.16993
8 6PX 0.00000 0.00000 0.21464
9 6PY 0.09613 0.00000 0.00000 0.18991
10 6PZ 0.00000 0.12932 0.00000 0.00000 0.26516
11 7PX 0.00000 0.00000 0.11445 0.00000 0.00000
12 7PY 0.01687 0.00000 0.00000 0.06239 0.00000
13 7PZ 0.00000 0.03654 0.00000 0.00000 0.13966
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 0.00601 0.00377 0.00000 0.02710 0.01801
32 2S 0.01478 0.00896 0.00000 0.05343 0.03404
33 3S 0.00185 0.00096 0.00000 0.00838 0.00452
34 4PX 0.00000 0.00000 0.00066 0.00000 0.00000
35 4PY 0.00053 0.00072 0.00000 0.00077 0.00181
36 4PZ 0.00078 0.00003 0.00000 0.00185 0.00003
37 5PX 0.00000 0.00000 0.00394 0.00000 0.00000
38 5PY 0.00059 0.00189 0.00000 0.00021 0.00498
39 5PZ 0.00190 0.00002 0.00000 0.00479 0.00079
40 6D 0 0.00008 0.00010 0.00000 0.00016 0.00026
41 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
42 6D-1 0.00067 0.00015 0.00000 0.00047 0.00003
43 6D+2 0.00010 0.00026 0.00000 -0.00007 0.00033
44 6D-2 0.00000 0.00000 0.00029 0.00000 0.00000
45 3 H 1S 0.00601 0.00377 0.00000 0.02710 0.01801
46 2S 0.01478 0.00896 0.00000 0.05343 0.03404
47 3S 0.00185 0.00096 0.00000 0.00838 0.00452
48 4PX 0.00000 0.00000 0.00066 0.00000 0.00000
49 4PY 0.00053 0.00072 0.00000 0.00077 0.00181
50 4PZ 0.00078 0.00003 0.00000 0.00185 0.00003
51 5PX 0.00000 0.00000 0.00394 0.00000 0.00000
52 5PY 0.00059 0.00189 0.00000 0.00021 0.00498
53 5PZ 0.00190 0.00002 0.00000 0.00479 0.00079
54 6D 0 0.00008 0.00010 0.00000 0.00016 0.00026
55 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
56 6D-1 0.00067 0.00015 0.00000 0.00047 0.00003
57 6D+2 0.00010 0.00026 0.00000 -0.00007 0.00033
58 6D-2 0.00000 0.00000 0.00029 0.00000 0.00000
11 12 13 14 15
11 7PX 0.13704
12 7PY 0.00000 0.04603
13 7PZ 0.00000 0.00000 0.16986
14 8D 0 0.00000 0.00000 0.00000 0.00010
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004
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 0.00017 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00009
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 0.01364 0.01255 0.00002 0.00000
32 2S 0.00000 0.03603 0.03393 0.00002 0.00000
33 3S 0.00000 0.00920 0.00792 0.00000 0.00000
34 4PX 0.00054 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.00014 0.00048 0.00001 0.00000
36 4PZ 0.00000 0.00036 0.00000 0.00000 0.00000
37 5PX 0.00406 0.00000 0.00000 0.00000 0.00001
38 5PY 0.00000 -0.00128 0.00251 0.00003 0.00000
39 5PZ 0.00000 0.00159 0.00187 0.00001 0.00000
40 6D 0 0.00000 0.00003 0.00010 0.00001 0.00000
41 6D+1 0.00007 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00005 -0.00005 0.00000 0.00000
43 6D+2 0.00000 -0.00005 0.00004 0.00001 0.00000
44 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.01364 0.01255 0.00002 0.00000
46 2S 0.00000 0.03603 0.03393 0.00002 0.00000
47 3S 0.00000 0.00920 0.00792 0.00000 0.00000
48 4PX 0.00054 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 -0.00014 0.00048 0.00001 0.00000
50 4PZ 0.00000 0.00036 0.00000 0.00000 0.00000
51 5PX 0.00406 0.00000 0.00000 0.00000 0.00001
52 5PY 0.00000 -0.00128 0.00251 0.00003 0.00000
53 5PZ 0.00000 0.00159 0.00187 0.00001 0.00000
54 6D 0 0.00000 0.00003 0.00010 0.00001 0.00000
55 6D+1 0.00007 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 -0.00005 -0.00005 0.00000 0.00000
57 6D+2 0.00000 -0.00005 0.00004 0.00001 0.00000
58 6D-2 0.00010 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00060
17 8D+2 0.00000 0.00011
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00108
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00071
21 9D-1 0.00043 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00009 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 0.00069 0.00016 0.00000 0.00022 0.00000
32 2S 0.00063 0.00011 0.00000 0.00023 0.00000
33 3S 0.00003 0.00000 0.00000 0.00001 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
35 4PY 0.00006 0.00001 0.00000 0.00010 0.00000
36 4PZ 0.00005 0.00001 0.00000 -0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00019
38 5PY 0.00003 -0.00001 0.00000 0.00026 0.00000
39 5PZ -0.00001 0.00000 0.00000 0.00014 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00003 0.00000 0.00000 -0.00001 0.00000
43 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
45 3 H 1S 0.00069 0.00016 0.00000 0.00022 0.00000
46 2S 0.00063 0.00011 0.00000 0.00023 0.00000
47 3S 0.00003 0.00000 0.00000 0.00001 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00005
49 4PY 0.00006 0.00001 0.00000 0.00010 0.00000
50 4PZ 0.00005 0.00001 0.00000 -0.00001 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00019
52 5PY 0.00003 -0.00001 0.00000 0.00026 0.00000
53 5PZ -0.00001 0.00000 0.00000 0.00014 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00003 0.00000 0.00000 -0.00001 0.00000
57 6D+2 0.00001 0.00000 0.00000 0.00003 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
21 22 23 24 25
21 9D-1 0.00114
22 9D+2 0.00000 0.00029
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00278 0.00077 0.00000 0.00003 0.00000
32 2S 0.00314 0.00067 0.00000 0.00001 0.00000
33 3S 0.00023 0.00003 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00006 -0.00002 0.00000 0.00000 0.00000
36 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY -0.00001 -0.00010 0.00000 0.00000 0.00000
39 5PZ -0.00016 0.00000 0.00000 0.00000 0.00000
40 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 -0.00001 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 0.00278 0.00077 0.00000 0.00003 0.00000
46 2S 0.00314 0.00067 0.00000 0.00001 0.00000
47 3S 0.00023 0.00003 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00006 -0.00002 0.00000 0.00000 0.00000
50 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00001 -0.00010 0.00000 0.00000 0.00000
53 5PZ -0.00016 0.00000 0.00000 0.00000 0.00000
54 6D 0 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00003
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 0.00000
31 2 H 1S -0.00002 0.00017 0.00000 0.00000 0.00003
32 2S -0.00001 0.00005 0.00000 0.00000 0.00001
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00002 0.00017 0.00000 0.00000 0.00003
46 2S -0.00001 0.00005 0.00000 0.00000 0.00001
47 3S 0.00000 0.00000 0.00000 0.00000 0.00000
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 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
31 32 33 34 35
31 2 H 1S 0.07211
32 2S 0.07813 0.17544
33 3S 0.01282 0.04504 0.01981
34 4PX 0.00000 0.00000 0.00000 0.00007
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00048
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00050
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S -0.00003 -0.00164 -0.00232 0.00000 0.00001
46 2S -0.00164 -0.01187 -0.00994 0.00000 0.00000
47 3S -0.00232 -0.00994 -0.00642 0.00000 -0.00004
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00001 0.00000 -0.00004 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
52 5PY -0.00002 -0.00042 -0.00031 0.00000 0.00003
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D 0 0.00001 0.00006 0.00001 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 -0.00003 -0.00001 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00039
37 5PX 0.00000 0.00044
38 5PY 0.00000 0.00000 0.00152
39 5PZ 0.00038 0.00000 0.00000 0.00127
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 3 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00001
46 2S 0.00000 0.00000 -0.00042 0.00000 0.00006
47 3S 0.00000 0.00000 -0.00031 0.00000 0.00001
48 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00003 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
51 5PX 0.00000 0.00008 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00011 0.00000 0.00001
53 5PZ -0.00002 0.00000 0.00000 -0.00013 0.00000
54 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 -0.00003 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00001
42 6D-1 0.00000 0.00009
43 6D+2 0.00000 0.00000 0.00003
44 6D-2 0.00000 0.00000 0.00000 0.00001
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07211
46 2S 0.00000 0.00000 -0.00003 0.00000 0.07813
47 3S 0.00000 0.00000 -0.00001 0.00000 0.01282
48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 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
46 47 48 49 50
46 2S 0.17544
47 3S 0.04504 0.01981
48 4PX 0.00000 0.00000 0.00007
49 4PY 0.00000 0.00000 0.00000 0.00048
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00039
51 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00050 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00038
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00044
52 5PY 0.00000 0.00152
53 5PZ 0.00000 0.00000 0.00127
54 6D 0 0.00000 0.00000 0.00000 0.00001
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58
56 6D-1 0.00009
57 6D+2 0.00000 0.00003
58 6D-2 0.00000 0.00000 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96392 0.98196 0.98196 0.00000
2 2S 0.97389 0.48695 0.48695 0.00000
3 3S 0.21703 0.10851 0.10851 0.00000
4 4S 0.58035 0.29018 0.29018 0.00000
5 5PX 0.24805 0.24805 0.00000 0.24805
6 5PY 0.29856 0.14928 0.14928 0.00000
7 5PZ 0.36955 0.18478 0.18478 0.00000
8 6PX 0.43702 0.43702 0.00000 0.43702
9 6PY 0.54260 0.27130 0.27130 0.00000
10 6PZ 0.66373 0.33187 0.33187 0.00000
11 7PX 0.28885 0.28885 0.00000 0.28885
12 7PY 0.24394 0.12197 0.12197 0.00000
13 7PZ 0.46479 0.23239 0.23239 0.00000
14 8D 0 0.00049 0.00024 0.00024 0.00000
15 8D+1 0.00018 0.00018 0.00000 0.00018
16 8D-1 0.00407 0.00203 0.00203 0.00000
17 8D+2 0.00079 0.00039 0.00039 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00321 0.00160 0.00160 0.00000
20 9D+1 0.00131 0.00131 0.00000 0.00131
21 9D-1 0.01364 0.00682 0.00682 0.00000
22 9D+2 0.00312 0.00156 0.00156 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00007 0.00004 0.00004 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 -0.00005 -0.00002 -0.00002 0.00000
27 10F+2 0.00048 0.00024 0.00024 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00001 -0.00001 0.00000 -0.00001
30 10F-3 0.00008 0.00004 0.00004 0.00000
31 2 H 1S 0.25842 0.12921 0.12921 0.00000
32 2S 0.45798 0.22899 0.22899 0.00000
33 3S 0.06841 0.03421 0.03421 0.00000
34 4PX 0.00157 0.00157 0.00000 0.00157
35 4PY 0.00659 0.00330 0.00330 0.00000
36 4PZ 0.00549 0.00274 0.00274 0.00000
37 5PX 0.00984 0.00984 0.00000 0.00984
38 5PY 0.00947 0.00474 0.00474 0.00000
39 5PZ 0.01849 0.00924 0.00924 0.00000
40 6D 0 0.00086 0.00043 0.00043 0.00000
41 6D+1 0.00037 0.00037 0.00000 0.00037
42 6D-1 0.00154 0.00077 0.00077 0.00000
43 6D+2 0.00061 0.00031 0.00031 0.00000
44 6D-2 0.00053 0.00053 0.00000 0.00053
45 3 H 1S 0.25842 0.12921 0.12921 0.00000
46 2S 0.45798 0.22899 0.22899 0.00000
47 3S 0.06841 0.03421 0.03421 0.00000
48 4PX 0.00157 0.00157 0.00000 0.00157
49 4PY 0.00659 0.00330 0.00330 0.00000
50 4PZ 0.00549 0.00274 0.00274 0.00000
51 5PX 0.00984 0.00984 0.00000 0.00984
52 5PY 0.00947 0.00474 0.00474 0.00000
53 5PZ 0.01849 0.00924 0.00924 0.00000
54 6D 0 0.00086 0.00043 0.00043 0.00000
55 6D+1 0.00037 0.00037 0.00000 0.00037
56 6D-1 0.00154 0.00077 0.00077 0.00000
57 6D+2 0.00061 0.00031 0.00031 0.00000
58 6D-2 0.00053 0.00053 0.00000 0.00053
Condensed to atoms (all electrons):
1 2 3
1 N 6.635588 0.342039 0.342039
2 H 0.342039 0.545647 -0.047518
3 H 0.342039 -0.047518 0.545647
Atomic-Atomic Spin Densities.
1 2 3
1 N 0.952488 0.011455 0.011455
2 H 0.011455 0.000746 0.000100
3 H 0.011455 0.000100 0.000746
Mulliken charges and spin densities:
1 2
1 N -0.319665 0.975397
2 H 0.159832 0.012301
3 H 0.159832 0.012301
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 21.7011
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9356 Tot= 1.9356
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.0112 YY= -5.4651 ZZ= -7.3963
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3870 YY= 1.1591 ZZ= -0.7721
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8529 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3882 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.3715 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.9695 YYYY= -9.0780 ZZZZ= -10.0626 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.7949 XXZZ= -2.7112 YYZZ= -2.7904
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.514065668132D+00 E-N=-1.456327394272D+02 KE= 5.551441120874D+01
Symmetry A1 KE= 5.116719517651D+01
Symmetry A2 KE= 1.081496671021D-33
Symmetry B1 KE= 1.722392196335D+00
Symmetry B2 KE= 2.624823835893D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.590322 22.130307
2 (A1)--O -1.150550 1.836413
3 (B2)--O -0.638309 1.312412
4 (A1)--O -0.504660 1.616878
5 (B1)--O -0.501408 1.722392
6 (A1)--V 0.137433 0.485295
7 (B2)--V 0.207153 0.519224
8 (B2)--V 0.474782 0.815429
9 (A1)--V 0.558361 0.957133
10 (A1)--V 0.605822 1.547255
11 (B1)--V 0.607289 1.402242
12 (B2)--V 0.713042 1.676568
13 (A1)--V 0.754233 1.267884
14 (A1)--V 0.807787 1.541393
15 (A2)--V 0.815275 1.083429
16 (B1)--V 0.890677 1.186767
17 (B2)--V 1.161867 1.357303
18 (B2)--V 1.418915 2.026219
19 (A1)--V 1.424817 2.041041
20 (B1)--V 1.554683 1.889585
21 (A2)--V 1.565052 1.901255
22 (A1)--V 1.735612 2.177597
23 (B2)--V 1.764825 2.408837
24 (A1)--V 1.846544 3.055997
25 (A1)--V 2.513863 3.681585
26 (B2)--V 2.654840 3.985925
27 (B1)--V 3.191782 6.584972
28 (B1)--V 3.251733 4.064953
29 (A1)--V 3.338120 3.910539
30 (A2)--V 3.456798 4.054974
31 (A1)--V 3.532140 6.981620
32 (B2)--V 3.541848 3.982010
33 (B2)--V 3.685478 4.398332
34 (A2)--V 3.752790 4.164657
35 (B1)--V 3.761283 4.640898
36 (B2)--V 3.773626 5.936668
37 (A1)--V 3.839975 4.578375
38 (A1)--V 3.994589 4.704133
39 (A2)--V 4.123727 4.597885
40 (B1)--V 4.149283 4.640413
41 (B2)--V 4.231196 5.750743
42 (A1)--V 4.312648 5.102141
43 (B2)--V 4.451525 5.224076
44 (A1)--V 4.516138 6.861860
45 (B2)--V 4.618309 5.139485
46 (B1)--V 4.859992 5.689888
47 (B1)--V 5.022003 6.403105
48 (A2)--V 5.038942 6.602426
49 (A1)--V 5.195606 6.646233
50 (A1)--V 5.546063 8.344600
51 (B2)--V 5.772640 7.200816
52 (B1)--V 5.817778 6.729561
53 (A1)--V 5.851163 7.540571
54 (A2)--V 6.008283 6.843415
55 (A1)--V 6.163466 7.391894
56 (B2)--V 6.255441 7.401880
57 (B2)--V 7.141683 8.841338
58 (A1)--V 11.450712 26.704706
Total kinetic energy from orbitals= 5.723680340507D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 2.190247 -1.093622 -1.096625
2 Atom -0.010742 0.028726 -0.017983
3 Atom -0.010742 0.028726 -0.017983
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.093461
3 Atom 0.000000 0.000000 0.093461
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0966 -42.294 -15.092 -14.108 0.0000 0.0000 1.0000
1 N(14) Bbb -1.0936 -42.179 -15.050 -14.069 0.0000 1.0000 0.0000
Bcc 2.1902 84.473 30.142 28.177 1.0000 0.0000 0.0000
Baa -0.0910 -48.534 -17.318 -16.189 0.0000 0.6155 0.7882
2 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000
Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 -0.6155
Baa -0.0910 -48.534 -17.318 -16.189 0.0000 -0.6155 0.7882
3 H(1) Bbb -0.0107 -5.732 -2.045 -1.912 1.0000 0.0000 0.0000
Bcc 0.1017 54.265 19.363 18.101 0.0000 0.7882 0.6155
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 20:09:20 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H2N1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
\0,2\N\H,1,1.03128471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09
RevD.01\State=2-B1\HF=-55.5806435\MP2=-55.7841184\MP3=-55.7996527\PUHF
=-55.5806435\PMP2-0=-55.7841184\MP4SDQ=-55.8008222\CCSD=-55.8010284\CC
SD(T)=-55.8069237\RMSD=2.141e-09\PG=C02V [C2(N1),SGV(H2)]\\@
HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE.
-- WHATLEY
Job cpu time: 0 days 0 hours 0 minutes 24.2 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 20:09:20 2019.
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