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srDFT_G2/G09/Large_core/Molecules/vtz/CH4.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=CH4.inp
Output=CH4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189929.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189930.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 18:08:09 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 RCH
H 1 RCH 2 109.47122
H 1 RCH 2 109.47122 3 109.47122 1
H 1 RCH 2 109.47122 3 109.47122 -1
Variables:
RCH 1.09185
5 tetrahedral angles replaced.
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
5 tetrahedral angles replaced.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 12 1 1 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 18:08:09 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 6 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.091854
3 1 0 1.029410 0.000000 -0.363951
4 1 0 -0.514705 0.891495 -0.363951
5 1 0 -0.514705 -0.891495 -0.363951
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.091854 0.000000
3 H 1.091854 1.782990 0.000000
4 H 1.091854 1.782990 1.782990 0.000000
5 H 1.091854 1.782990 1.782990 1.782990 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.630382 0.630382 0.630382
3 1 0 -0.630382 -0.630382 0.630382
4 1 0 0.630382 -0.630382 -0.630382
5 1 0 -0.630382 0.630382 -0.630382
---------------------------------------------------------------------
Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
Leave Link 202 at Tue Mar 26 18:08:10 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 58 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.7610000000D+00 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 1.191249925884 1.191249925884 1.191249925884
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 1.191249925884 1.191249925884 1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 1.191249925884 1.191249925884 1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 1.191249925884 1.191249925884 1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 1.191249925884 1.191249925884 1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 1.191249925884 1.191249925884 1.191249925884
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 17 S 3 bf 45 - 45 -1.191249925884 -1.191249925884 1.191249925884
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 18 S 1 bf 46 - 46 -1.191249925884 -1.191249925884 1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 1 bf 47 - 47 -1.191249925884 -1.191249925884 1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 20 P 1 bf 48 - 50 -1.191249925884 -1.191249925884 1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 21 P 1 bf 51 - 53 -1.191249925884 -1.191249925884 1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 22 D 1 bf 54 - 58 -1.191249925884 -1.191249925884 1.191249925884
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 23 S 3 bf 59 - 59 1.191249925884 -1.191249925884 -1.191249925884
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 24 S 1 bf 60 - 60 1.191249925884 -1.191249925884 -1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 25 S 1 bf 61 - 61 1.191249925884 -1.191249925884 -1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 26 P 1 bf 62 - 64 1.191249925884 -1.191249925884 -1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 65 - 67 1.191249925884 -1.191249925884 -1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 28 D 1 bf 68 - 72 1.191249925884 -1.191249925884 -1.191249925884
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 29 S 3 bf 73 - 73 -1.191249925884 1.191249925884 -1.191249925884
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 30 S 1 bf 74 - 74 -1.191249925884 1.191249925884 -1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 31 S 1 bf 75 - 75 -1.191249925884 1.191249925884 -1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 32 P 1 bf 76 - 78 -1.191249925884 1.191249925884 -1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 33 P 1 bf 79 - 81 -1.191249925884 1.191249925884 -1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 34 D 1 bf 82 - 86 -1.191249925884 1.191249925884 -1.191249925884
0.1057000000D+01 0.1000000000D+01
There are 26 symmetry adapted cartesian basis functions of A symmetry.
There are 23 symmetry adapted cartesian basis functions of B1 symmetry.
There are 23 symmetry adapted cartesian basis functions of B2 symmetry.
There are 23 symmetry adapted cartesian basis functions of B3 symmetry.
There are 23 symmetry adapted basis functions of A symmetry.
There are 21 symmetry adapted basis functions of B1 symmetry.
There are 21 symmetry adapted basis functions of B2 symmetry.
There are 21 symmetry adapted basis functions of B3 symmetry.
86 basis functions, 120 primitive gaussians, 95 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 18:08:10 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= 86 RedAO= T EigKep= 1.56D-03 NBF= 23 21 21 21
NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21
Leave Link 302 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+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= -40.3961042967824
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
(A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2)
(T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
(T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
(E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
(T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2)
(T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2)
(A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9032448.
IVT= 47947 IEndB= 47947 NGot= 33554432 MDV= 29993308
LenX= 29993308 LenY= 29983842
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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -40.0762306174633
DIIS: error= 8.43D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -40.0762306174633 IErMin= 1 ErrMin= 8.43D-02
ErrMax= 8.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-01 BMatP= 1.75D-01
IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.605 Goal= None Shift= 0.000
GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.86D-03 MaxDP=5.82D-02 OVMax= 1.50D-01
Cycle 2 Pass 1 IDiag 1:
E= -40.1909227582805 Delta-E= -0.114692140817 Rises=F Damp=F
DIIS: error= 3.38D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -40.1909227582805 IErMin= 2 ErrMin= 3.38D-02
ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.75D-01
IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01
Coeff-Com: 0.239D+00 0.761D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.158D+00 0.842D+00
Gap= 0.705 Goal= None Shift= 0.000
RMSDP=9.88D-04 MaxDP=2.93D-02 DE=-1.15D-01 OVMax= 5.01D-02
Cycle 3 Pass 1 IDiag 1:
E= -40.2123120952611 Delta-E= -0.021389336981 Rises=F Damp=F
DIIS: error= 6.57D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -40.2123120952611 IErMin= 3 ErrMin= 6.57D-03
ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-04 BMatP= 2.49D-02
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02
Coeff-Com: -0.288D-01 0.106D+00 0.923D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.269D-01 0.989D-01 0.928D+00
Gap= 0.687 Goal= None Shift= 0.000
RMSDP=1.86D-04 MaxDP=2.99D-03 DE=-2.14D-02 OVMax= 9.41D-03
Cycle 4 Pass 1 IDiag 1:
E= -40.2132000421866 Delta-E= -0.000887946925 Rises=F Damp=F
DIIS: error= 5.90D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -40.2132000421866 IErMin= 4 ErrMin= 5.90D-04
ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 8.70D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03
Coeff-Com: 0.728D-02-0.471D-01-0.290D+00 0.133D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.724D-02-0.469D-01-0.288D+00 0.133D+01
Gap= 0.687 Goal= None Shift= 0.000
RMSDP=4.80D-05 MaxDP=7.36D-04 DE=-8.88D-04 OVMax= 1.58D-03
Cycle 5 Pass 1 IDiag 1:
E= -40.2132146480730 Delta-E= -0.000014605886 Rises=F Damp=F
DIIS: error= 6.13D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -40.2132146480730 IErMin= 5 ErrMin= 6.13D-05
ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.65D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01
Coeff: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01
Gap= 0.687 Goal= None Shift= 0.000
RMSDP=9.25D-06 MaxDP=1.11D-04 DE=-1.46D-05 OVMax= 2.37D-04
Cycle 6 Pass 1 IDiag 1:
E= -40.2132149118239 Delta-E= -0.000000263751 Rises=F Damp=F
DIIS: error= 2.90D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -40.2132149118239 IErMin= 6 ErrMin= 2.90D-06
ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.16D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01
Coeff: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01
Gap= 0.687 Goal= None Shift= 0.000
RMSDP=1.01D-06 MaxDP=1.30D-05 DE=-2.64D-07 OVMax= 1.47D-05
Cycle 7 Pass 1 IDiag 1:
E= -40.2132149128023 Delta-E= -0.000000000978 Rises=F Damp=F
DIIS: error= 1.80D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -40.2132149128023 IErMin= 7 ErrMin= 1.80D-07
ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 4.05D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00
Coeff-Com: 0.113D+01
Coeff: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00
Coeff: 0.113D+01
Gap= 0.687 Goal= None Shift= 0.000
RMSDP=7.85D-08 MaxDP=1.58D-06 DE=-9.78D-10 OVMax= 7.40D-07
Cycle 8 Pass 1 IDiag 1:
E= -40.2132149128055 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.58D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -40.2132149128055 IErMin= 8 ErrMin= 1.58D-08
ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 1.52D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01
Coeff-Com: -0.136D+00 0.113D+01
Coeff: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01
Coeff: -0.136D+00 0.113D+01
Gap= 0.687 Goal= None Shift= 0.000
RMSDP=5.40D-09 MaxDP=9.95D-08 DE=-3.17D-12 OVMax= 5.54D-08
SCF Done: E(ROHF) = -40.2132149128 A.U. after 8 cycles
NFock= 8 Conv=0.54D-08 -V/T= 2.0019
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.013868947948D+01 PE=-1.198262500213D+02 EE= 2.606177245105D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 18:08:12 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.90D-04
Largest core mixing into a valence orbital is 2.64D-05
Largest valence mixing into a core orbital is 1.90D-04
Largest core mixing into a valence orbital is 2.64D-05
Range of M.O.s used for correlation: 2 86
NBasis= 86 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 85 NOA= 4 NOB= 4 NVA= 81 NVB= 81
**** Warning!!: The largest alpha MO coefficient is 0.12680135D+02
**** Warning!!: The largest beta MO coefficient is 0.12680135D+02
Singles contribution to E2= -0.1772406974D-15
Leave Link 801 at Tue Mar 26 18:08:13 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33171391
LASXX= 294099 LTotXX= 294099 LenRXX= 599356
LTotAB= 305257 MaxLAS= 613020 LenRXY= 0
NonZer= 893455 LenScr= 1966080 LnRSAI= 613020
LnScr1= 1441792 LExtra= 0 Total= 4620248
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 33171391
LASXX= 294099 LTotXX= 294099 LenRXX= 571464
LTotAB= 277365 MaxLAS= 613020 LenRXY= 0
NonZer= 865563 LenScr= 1769472 LnRSAI= 613020
LnScr1= 1441792 LExtra= 0 Total= 4395748
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 = 0.6109782386D-02 E2= -0.1811792978D-01
alpha-beta T2 = 0.4891862325D-01 E2= -0.1621087693D+00
beta-beta T2 = 0.6109782386D-02 E2= -0.1811792978D-01
ANorm= 0.1030115619D+01
E2 = -0.1983446289D+00 EUMP2 = -0.40411559541686D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.40213214913D+02 E(PMP2)= -0.40411559542D+02
Leave Link 804 at Tue Mar 26 18:08:14 2019, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8950725.
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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.22214232D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.1093402D-02 conv= 1.00D-05.
RLE energy= -0.1945010227
E3= -0.18294671D-01 EROMP3= -0.40429854213D+02
E4(SDQ)= -0.19140843D-02 ROMP4(SDQ)= -0.40431768297D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19442507 E(Corr)= -40.407639981
NORM(A)= 0.10287639D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8649059D-01 conv= 1.00D-05.
RLE energy= -0.1974083192
DE(Corr)= -0.21232627 E(CORR)= -40.425541183 Delta=-1.79D-02
NORM(A)= 0.10297582D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6450983D-01 conv= 1.00D-05.
RLE energy= -0.2104815973
DE(Corr)= -0.21308605 E(CORR)= -40.426300958 Delta=-7.60D-04
NORM(A)= 0.10349631D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.7498018D-02 conv= 1.00D-05.
RLE energy= -0.2175691714
DE(Corr)= -0.21632747 E(CORR)= -40.429542387 Delta=-3.24D-03
NORM(A)= 0.10384698D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.7113785D-03 conv= 1.00D-05.
RLE energy= -0.2192471249
DE(Corr)= -0.21830085 E(CORR)= -40.431515766 Delta=-1.97D-03
NORM(A)= 0.10393411D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.3043252D-03 conv= 1.00D-05.
RLE energy= -0.2185598840
DE(Corr)= -0.21873783 E(CORR)= -40.431952739 Delta=-4.37D-04
NORM(A)= 0.10389945D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6770047D-04 conv= 1.00D-05.
RLE energy= -0.2185642613
DE(Corr)= -0.21856238 E(CORR)= -40.431777298 Delta= 1.75D-04
NORM(A)= 0.10389966D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.8457187D-05 conv= 1.00D-05.
RLE energy= -0.2185635840
DE(Corr)= -0.21856384 E(CORR)= -40.431778756 Delta=-1.46D-06
NORM(A)= 0.10389961D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.0239379D-06 conv= 1.00D-05.
RLE energy= -0.2185635386
DE(Corr)= -0.21856352 E(CORR)= -40.431778437 Delta= 3.19D-07
NORM(A)= 0.10389961D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1876363D-06 conv= 1.00D-05.
RLE energy= -0.2185635455
DE(Corr)= -0.21856354 E(CORR)= -40.431778457 Delta=-2.05D-08
NORM(A)= 0.10389961D+01
CI/CC converged in 10 iterations to DelEn=-2.05D-08 Conv= 1.00D-07 ErrA1= 1.19D-06 Conv= 1.00D-05
Largest amplitude= 2.40D-02
Time for triples= 222.66 seconds.
T4(CCSD)= -0.64979808D-02
T5(CCSD)= 0.19738773D-03
CCSD(T)= -0.40438079050D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 18:45:39 2019, MaxMem= 33554432 cpu: 229.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
(T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
(T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2)
(T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E)
(E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
(E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
(T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2)
(T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2)
(A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.20819 -0.94165 -0.54406 -0.54406 -0.54406
Alpha virt. eigenvalues -- 0.14327 0.22912 0.22912 0.22912 0.36452
Alpha virt. eigenvalues -- 0.36452 0.36452 0.64048 0.64645 0.64645
Alpha virt. eigenvalues -- 0.64645 0.68391 0.68391 0.75565 1.07421
Alpha virt. eigenvalues -- 1.07421 1.07421 1.15838 1.15838 1.15838
Alpha virt. eigenvalues -- 1.31832 1.31832 1.31832 1.53388 1.53388
Alpha virt. eigenvalues -- 1.53388 1.59757 1.59757 1.80202 2.42596
Alpha virt. eigenvalues -- 2.42596 2.42596 2.56724 2.98885 2.98885
Alpha virt. eigenvalues -- 2.98885 3.13724 3.13724 3.13724 3.13759
Alpha virt. eigenvalues -- 3.13759 3.30722 3.30722 3.30722 3.61622
Alpha virt. eigenvalues -- 3.61622 3.61622 3.73429 3.73429 3.73429
Alpha virt. eigenvalues -- 3.79872 3.79872 3.87265 4.09538 4.09538
Alpha virt. eigenvalues -- 4.09538 4.12227 4.12227 4.38169 4.38169
Alpha virt. eigenvalues -- 4.38169 4.52933 4.52933 4.52933 4.82755
Alpha virt. eigenvalues -- 5.04896 5.04896 5.04896 5.48157 5.48157
Alpha virt. eigenvalues -- 5.48157 5.50278 5.50278 5.50278 5.55845
Alpha virt. eigenvalues -- 5.62904 5.62904 6.20876 6.20876 6.20876
Alpha virt. eigenvalues -- 14.43107
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -11.20819 -0.94165 -0.54406 -0.54406 -0.54406
1 1 C 1S 0.97873 -0.17778 0.00000 0.00000 0.00000
2 2S -0.00652 0.43387 0.00000 0.00000 0.00000
3 3S 0.04133 0.08897 0.00000 0.00000 0.00000
4 4S 0.00599 0.19654 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.23484
6 5PY 0.00000 0.00000 0.23484 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.23484 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.28547
9 6PY 0.00000 0.00000 0.28547 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.28547 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13808
12 7PY 0.00000 0.00000 0.13808 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.13808 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.01788 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.01788
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.01788 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.02032 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.02032
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.02032 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00061 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00037
26 10F-1 0.00000 0.00000 0.00037 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00092 0.00954 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00048
30 10F-3 0.00000 0.00000 0.00048 0.00000 0.00000
31 2 H 1S 0.00014 0.08181 0.10053 0.10053 0.10053
32 2S -0.00064 0.09006 0.16096 0.16096 0.16096
33 3S -0.00074 0.01240 0.07225 0.07225 0.07225
34 4PX 0.00019 -0.00451 -0.00643 -0.00643 -0.00164
35 4PY 0.00019 -0.00451 -0.00164 -0.00643 -0.00643
36 4PZ 0.00019 -0.00451 -0.00643 -0.00164 -0.00643
37 5PX 0.00018 -0.00135 -0.00979 -0.00979 0.00098
38 5PY 0.00018 -0.00135 0.00098 -0.00979 -0.00979
39 5PZ 0.00018 -0.00135 -0.00979 0.00098 -0.00979
40 6D 0 0.00000 0.00000 0.00063 -0.00126 0.00063
41 6D+1 -0.00016 0.00059 0.00228 0.00105 0.00105
42 6D-1 -0.00016 0.00059 0.00105 0.00105 0.00228
43 6D+2 0.00000 0.00000 0.00110 0.00000 -0.00110
44 6D-2 -0.00016 0.00059 0.00105 0.00228 0.00105
45 3 H 1S 0.00014 0.08181 -0.10053 0.10053 -0.10053
46 2S -0.00064 0.09006 -0.16096 0.16096 -0.16096
47 3S -0.00074 0.01240 -0.07225 0.07225 -0.07225
48 4PX -0.00019 0.00451 -0.00643 0.00643 -0.00164
49 4PY -0.00019 0.00451 -0.00164 0.00643 -0.00643
50 4PZ 0.00019 -0.00451 0.00643 -0.00164 0.00643
51 5PX -0.00018 0.00135 -0.00979 0.00979 0.00098
52 5PY -0.00018 0.00135 0.00098 0.00979 -0.00979
53 5PZ 0.00018 -0.00135 0.00979 0.00098 0.00979
54 6D 0 0.00000 0.00000 -0.00063 -0.00126 -0.00063
55 6D+1 0.00016 -0.00059 0.00228 -0.00105 0.00105
56 6D-1 0.00016 -0.00059 0.00105 -0.00105 0.00228
57 6D+2 0.00000 0.00000 -0.00110 0.00000 0.00110
58 6D-2 -0.00016 0.00059 -0.00105 0.00228 -0.00105
59 4 H 1S 0.00014 0.08181 -0.10053 -0.10053 0.10053
60 2S -0.00064 0.09006 -0.16096 -0.16096 0.16096
61 3S -0.00074 0.01240 -0.07225 -0.07225 0.07225
62 4PX 0.00019 -0.00451 0.00643 0.00643 -0.00164
63 4PY -0.00019 0.00451 -0.00164 -0.00643 0.00643
64 4PZ -0.00019 0.00451 -0.00643 -0.00164 0.00643
65 5PX 0.00018 -0.00135 0.00979 0.00979 0.00098
66 5PY -0.00018 0.00135 0.00098 -0.00979 0.00979
67 5PZ -0.00018 0.00135 -0.00979 0.00098 0.00979
68 6D 0 0.00000 0.00000 -0.00063 0.00126 0.00063
69 6D+1 0.00016 -0.00059 0.00228 0.00105 -0.00105
70 6D-1 -0.00016 0.00059 -0.00105 -0.00105 0.00228
71 6D+2 0.00000 0.00000 -0.00110 0.00000 -0.00110
72 6D-2 0.00016 -0.00059 0.00105 0.00228 -0.00105
73 5 H 1S 0.00014 0.08181 0.10053 -0.10053 -0.10053
74 2S -0.00064 0.09006 0.16096 -0.16096 -0.16096
75 3S -0.00074 0.01240 0.07225 -0.07225 -0.07225
76 4PX -0.00019 0.00451 0.00643 -0.00643 -0.00164
77 4PY 0.00019 -0.00451 -0.00164 0.00643 0.00643
78 4PZ -0.00019 0.00451 0.00643 -0.00164 -0.00643
79 5PX -0.00018 0.00135 0.00979 -0.00979 0.00098
80 5PY 0.00018 -0.00135 0.00098 0.00979 0.00979
81 5PZ -0.00018 0.00135 0.00979 0.00098 -0.00979
82 6D 0 0.00000 0.00000 0.00063 0.00126 -0.00063
83 6D+1 -0.00016 0.00059 0.00228 -0.00105 -0.00105
84 6D-1 0.00016 -0.00059 -0.00105 0.00105 0.00228
85 6D+2 0.00000 0.00000 0.00110 0.00000 0.00110
86 6D-2 0.00016 -0.00059 -0.00105 0.00228 0.00105
6 7 8 9 10
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.14327 0.22912 0.22912 0.22912 0.36452
1 1 C 1S -0.07084 0.00000 0.00000 0.00000 0.00000
2 2S 0.27553 0.00000 0.00000 0.00000 0.00000
3 3S 0.04954 0.00000 0.00000 0.00000 0.00000
4 4S 3.77216 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.13183 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.13183 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.13183 -0.08720
8 6PX 0.00000 0.41462 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.41462 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.41462 0.56613
11 7PX 0.00000 1.80574 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 1.80574 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 1.80574 2.32650
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.00323 0.00000 0.00000
16 8D-1 0.00000 -0.00323 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 -0.00323 -0.00319
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.15940 0.00000 0.00000
21 9D-1 0.00000 0.15940 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 0.15940 0.54681
24 10F 0 0.00000 0.00000 0.00000 -0.00298 -0.05510
25 10F+1 0.00000 0.00183 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00183 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.02879 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 -0.00236 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00236 0.00000 0.00000
31 2 H 1S 0.00568 -0.00954 -0.00954 -0.00954 -0.02441
32 2S -0.24338 -0.14737 -0.14737 -0.14737 -1.18879
33 3S -1.11851 -1.73634 -1.73634 -1.73634 -0.40659
34 4PX -0.00703 -0.00089 -0.01201 -0.01201 0.00556
35 4PY -0.00703 -0.01201 -0.00089 -0.01201 0.00556
36 4PZ -0.00703 -0.01201 -0.01201 -0.00089 0.02487
37 5PX 0.09309 0.06045 0.09629 0.09629 0.17366
38 5PY 0.09309 0.09629 0.06045 0.09629 0.17366
39 5PZ 0.09309 0.09629 0.09629 0.06045 0.13107
40 6D 0 0.00000 0.00058 0.00058 -0.00116 -0.00587
41 6D+1 -0.00548 -0.00411 -0.00655 -0.00411 -0.01125
42 6D-1 -0.00548 -0.00655 -0.00411 -0.00411 -0.01125
43 6D+2 0.00000 -0.00100 0.00100 0.00000 0.00000
44 6D-2 -0.00548 -0.00411 -0.00411 -0.00655 -0.02123
45 3 H 1S 0.00568 0.00954 0.00954 -0.00954 -0.02441
46 2S -0.24338 0.14737 0.14737 -0.14737 -1.18879
47 3S -1.11851 1.73634 1.73634 -1.73634 -0.40659
48 4PX 0.00703 -0.00089 -0.01201 0.01201 -0.00556
49 4PY 0.00703 -0.01201 -0.00089 0.01201 -0.00556
50 4PZ -0.00703 0.01201 0.01201 -0.00089 0.02487
51 5PX -0.09309 0.06045 0.09629 -0.09629 -0.17366
52 5PY -0.09309 0.09629 0.06045 -0.09629 -0.17366
53 5PZ 0.09309 -0.09629 -0.09629 0.06045 0.13107
54 6D 0 0.00000 -0.00058 -0.00058 -0.00116 -0.00587
55 6D+1 0.00548 -0.00411 -0.00655 0.00411 0.01125
56 6D-1 0.00548 -0.00655 -0.00411 0.00411 0.01125
57 6D+2 0.00000 0.00100 -0.00100 0.00000 0.00000
58 6D-2 -0.00548 0.00411 0.00411 -0.00655 -0.02123
59 4 H 1S 0.00568 -0.00954 0.00954 0.00954 0.02441
60 2S -0.24338 -0.14737 0.14737 0.14737 1.18879
61 3S -1.11851 -1.73634 1.73634 1.73634 0.40659
62 4PX -0.00703 -0.00089 0.01201 0.01201 -0.00556
63 4PY 0.00703 0.01201 -0.00089 -0.01201 0.00556
64 4PZ 0.00703 0.01201 -0.01201 -0.00089 0.02487
65 5PX 0.09309 0.06045 -0.09629 -0.09629 -0.17366
66 5PY -0.09309 -0.09629 0.06045 0.09629 0.17366
67 5PZ -0.09309 -0.09629 0.09629 0.06045 0.13107
68 6D 0 0.00000 0.00058 -0.00058 0.00116 0.00587
69 6D+1 0.00548 0.00411 -0.00655 -0.00411 -0.01125
70 6D-1 -0.00548 -0.00655 0.00411 0.00411 0.01125
71 6D+2 0.00000 -0.00100 -0.00100 0.00000 0.00000
72 6D-2 0.00548 0.00411 -0.00411 -0.00655 -0.02123
73 5 H 1S 0.00568 0.00954 -0.00954 0.00954 0.02441
74 2S -0.24338 0.14737 -0.14737 0.14737 1.18879
75 3S -1.11851 1.73634 -1.73634 1.73634 0.40659
76 4PX 0.00703 -0.00089 0.01201 -0.01201 0.00556
77 4PY -0.00703 0.01201 -0.00089 0.01201 -0.00556
78 4PZ 0.00703 -0.01201 0.01201 -0.00089 0.02487
79 5PX -0.09309 0.06045 -0.09629 0.09629 0.17366
80 5PY 0.09309 -0.09629 0.06045 -0.09629 -0.17366
81 5PZ -0.09309 0.09629 -0.09629 0.06045 0.13107
82 6D 0 0.00000 -0.00058 0.00058 0.00116 0.00587
83 6D+1 -0.00548 0.00411 -0.00655 0.00411 0.01125
84 6D-1 0.00548 -0.00655 0.00411 -0.00411 -0.01125
85 6D+2 0.00000 0.00100 0.00100 0.00000 0.00000
86 6D-2 0.00548 -0.00411 0.00411 -0.00655 -0.02123
11 12 13 14 15
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.36452 0.36452 0.64048 0.64645 0.64645
1 1 C 1S 0.00000 0.00000 0.17072 0.00000 0.00000
2 2S 0.00000 0.00000 -0.28381 0.00000 0.00000
3 3S 0.00000 0.00000 -0.15356 0.00000 0.00000
4 4S 0.00000 0.00000 7.19371 0.00000 0.00000
5 5PX 0.00000 -0.08720 0.00000 0.00000 0.00000
6 5PY -0.08720 0.00000 0.00000 0.00000 -0.29678
7 5PZ 0.00000 0.00000 0.00000 -0.29678 0.00000
8 6PX 0.00000 0.56613 0.00000 0.00000 0.00000
9 6PY 0.56613 0.00000 0.00000 0.00000 0.54056
10 6PZ 0.00000 0.00000 0.00000 0.54056 0.00000
11 7PX 0.00000 2.32650 0.00000 0.00000 0.00000
12 7PY 2.32650 0.00000 0.00000 0.00000 2.67088
13 7PZ 0.00000 0.00000 0.00000 2.67088 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.00319 0.00000 0.00000 0.00000 0.05284
16 8D-1 0.00000 -0.00319 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 0.05284 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.54681 0.00000 0.00000 0.00000 0.91232
21 9D-1 0.00000 0.54681 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 0.91232 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.04162 0.00000
25 10F+1 0.00000 0.03374 0.00000 0.00000 0.00000
26 10F-1 0.03374 0.00000 0.00000 0.00000 0.02549
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.11512 0.00000 0.00000
29 10F+3 0.00000 -0.04356 0.00000 0.00000 0.00000
30 10F-3 0.04356 0.00000 0.00000 0.00000 0.03291
31 2 H 1S -0.02441 -0.02441 0.07057 0.07127 0.07127
32 2S -1.18879 -1.18879 -0.78349 -0.60744 -0.60744
33 3S -0.40659 -0.40659 -1.31676 -1.62651 -1.62651
34 4PX 0.00556 0.02487 0.00073 -0.00754 -0.00754
35 4PY 0.02487 0.00556 0.00073 -0.00754 0.00770
36 4PZ 0.00556 0.00556 0.00073 0.00770 -0.00754
37 5PX 0.17366 0.13107 0.38207 0.42988 0.42988
38 5PY 0.13107 0.17366 0.38207 0.42988 0.21922
39 5PZ 0.17366 0.17366 0.38207 0.21922 0.42988
40 6D 0 0.00293 0.00293 0.00000 0.00109 -0.00054
41 6D+1 -0.02123 -0.01125 -0.02349 -0.01664 -0.03004
42 6D-1 -0.01125 -0.02123 -0.02349 -0.01664 -0.01664
43 6D+2 0.00508 -0.00508 0.00000 0.00000 -0.00094
44 6D-2 -0.01125 -0.01125 -0.02349 -0.03004 -0.01664
45 3 H 1S 0.02441 0.02441 0.07057 0.07127 -0.07127
46 2S 1.18879 1.18879 -0.78349 -0.60744 0.60744
47 3S 0.40659 0.40659 -1.31676 -1.62651 1.62651
48 4PX 0.00556 0.02487 -0.00073 0.00754 -0.00754
49 4PY 0.02487 0.00556 -0.00073 0.00754 0.00770
50 4PZ -0.00556 -0.00556 0.00073 0.00770 0.00754
51 5PX 0.17366 0.13107 -0.38207 -0.42988 0.42988
52 5PY 0.13107 0.17366 -0.38207 -0.42988 0.21922
53 5PZ -0.17366 -0.17366 0.38207 0.21922 -0.42988
54 6D 0 -0.00293 -0.00293 0.00000 0.00109 0.00054
55 6D+1 -0.02123 -0.01125 0.02349 0.01664 -0.03004
56 6D-1 -0.01125 -0.02123 0.02349 0.01664 -0.01664
57 6D+2 -0.00508 0.00508 0.00000 0.00000 0.00094
58 6D-2 0.01125 0.01125 -0.02349 -0.03004 0.01664
59 4 H 1S 0.02441 -0.02441 0.07057 -0.07127 -0.07127
60 2S 1.18879 -1.18879 -0.78349 0.60744 0.60744
61 3S 0.40659 -0.40659 -1.31676 1.62651 1.62651
62 4PX -0.00556 0.02487 0.00073 0.00754 0.00754
63 4PY 0.02487 -0.00556 -0.00073 -0.00754 0.00770
64 4PZ 0.00556 -0.00556 -0.00073 0.00770 -0.00754
65 5PX -0.17366 0.13107 0.38207 -0.42988 -0.42988
66 5PY 0.13107 -0.17366 -0.38207 0.42988 0.21922
67 5PZ 0.17366 -0.17366 -0.38207 0.21922 0.42988
68 6D 0 -0.00293 0.00293 0.00000 -0.00109 0.00054
69 6D+1 -0.02123 0.01125 0.02349 -0.01664 -0.03004
70 6D-1 0.01125 -0.02123 -0.02349 0.01664 0.01664
71 6D+2 -0.00508 -0.00508 0.00000 0.00000 0.00094
72 6D-2 -0.01125 0.01125 0.02349 -0.03004 -0.01664
73 5 H 1S -0.02441 0.02441 0.07057 -0.07127 0.07127
74 2S -1.18879 1.18879 -0.78349 0.60744 -0.60744
75 3S -0.40659 0.40659 -1.31676 1.62651 -1.62651
76 4PX -0.00556 0.02487 -0.00073 -0.00754 0.00754
77 4PY 0.02487 -0.00556 0.00073 0.00754 0.00770
78 4PZ -0.00556 0.00556 -0.00073 0.00770 0.00754
79 5PX -0.17366 0.13107 -0.38207 0.42988 -0.42988
80 5PY 0.13107 -0.17366 0.38207 -0.42988 0.21922
81 5PZ -0.17366 0.17366 -0.38207 0.21922 -0.42988
82 6D 0 0.00293 -0.00293 0.00000 -0.00109 -0.00054
83 6D+1 -0.02123 0.01125 -0.02349 0.01664 -0.03004
84 6D-1 0.01125 -0.02123 0.02349 -0.01664 0.01664
85 6D+2 0.00508 0.00508 0.00000 0.00000 -0.00094
86 6D-2 0.01125 -0.01125 0.02349 -0.03004 0.01664
16 17 18 19 20
(T2)--V (E)--V (E)--V (A1)--V (T1)--V
Eigenvalues -- 0.64645 0.68391 0.68391 0.75565 1.07421
1 1 C 1S 0.00000 0.00000 0.00000 -0.01707 0.00000
2 2S 0.00000 0.00000 0.00000 0.04382 0.00000
3 3S 0.00000 0.00000 0.00000 -0.13331 0.00000
4 4S 0.00000 0.00000 0.00000 6.26685 0.00000
5 5PX -0.29678 0.00000 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 0.00000 0.00000
8 6PX 0.54056 0.00000 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 0.00000 0.00000
11 7PX 2.67088 0.00000 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 0.00000 0.00000
14 8D 0 0.00000 -0.00779 0.01363 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.05284 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.01363 0.00779 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.03174 0.05552 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.91232 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.05552 0.03174 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 0.02549 0.00000 0.00000 0.00000 0.06845
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 0.13408 0.00000
29 10F+3 -0.03291 0.00000 0.00000 0.00000 0.05302
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.07127 0.00000 0.00000 -0.03921 0.00000
32 2S -0.60744 0.00000 0.00000 -1.63798 0.00000
33 3S -1.62651 0.00000 0.00000 -0.62015 0.00000
34 4PX 0.00770 -0.02918 0.00013 0.02108 0.00000
35 4PY -0.00754 0.01470 0.02521 0.02108 -0.03242
36 4PZ -0.00754 0.01448 -0.02533 0.02108 0.03242
37 5PX 0.21922 0.37305 -0.00160 0.11102 0.00000
38 5PY 0.42988 -0.18791 -0.32227 0.11102 0.48514
39 5PZ 0.42988 -0.18513 0.32387 0.11102 -0.48514
40 6D 0 -0.00054 0.00092 -0.00160 0.00000 0.01745
41 6D+1 -0.01664 -0.00628 -0.01077 -0.01937 -0.00006
42 6D-1 -0.03004 0.01247 -0.00005 -0.01937 0.00000
43 6D+2 0.00094 -0.00160 -0.00092 0.00000 0.01008
44 6D-2 -0.01664 -0.00619 0.01082 -0.01937 0.00006
45 3 H 1S -0.07127 0.00000 0.00000 -0.03921 0.00000
46 2S 0.60744 0.00000 0.00000 -1.63798 0.00000
47 3S 1.62651 0.00000 0.00000 -0.62015 0.00000
48 4PX 0.00770 0.02918 -0.00013 -0.02108 0.00000
49 4PY -0.00754 -0.01470 -0.02521 -0.02108 -0.03242
50 4PZ 0.00754 0.01448 -0.02533 0.02108 -0.03242
51 5PX 0.21922 -0.37305 0.00160 -0.11102 0.00000
52 5PY 0.42988 0.18791 0.32227 -0.11102 0.48514
53 5PZ -0.42988 -0.18513 0.32387 0.11102 0.48514
54 6D 0 0.00054 0.00092 -0.00160 0.00000 -0.01745
55 6D+1 -0.01664 0.00628 0.01077 0.01937 -0.00006
56 6D-1 -0.03004 -0.01247 0.00005 0.01937 0.00000
57 6D+2 -0.00094 -0.00160 -0.00092 0.00000 -0.01008
58 6D-2 0.01664 -0.00619 0.01082 -0.01937 -0.00006
59 4 H 1S 0.07127 0.00000 0.00000 -0.03921 0.00000
60 2S -0.60744 0.00000 0.00000 -1.63798 0.00000
61 3S -1.62651 0.00000 0.00000 -0.62015 0.00000
62 4PX 0.00770 -0.02918 0.00013 0.02108 0.00000
63 4PY 0.00754 -0.01470 -0.02521 -0.02108 0.03242
64 4PZ 0.00754 -0.01448 0.02533 -0.02108 -0.03242
65 5PX 0.21922 0.37305 -0.00160 0.11102 0.00000
66 5PY -0.42988 0.18791 0.32227 -0.11102 -0.48514
67 5PZ -0.42988 0.18513 -0.32387 -0.11102 0.48514
68 6D 0 -0.00054 0.00092 -0.00160 0.00000 0.01745
69 6D+1 0.01664 0.00628 0.01077 0.01937 0.00006
70 6D-1 -0.03004 0.01247 -0.00005 -0.01937 0.00000
71 6D+2 0.00094 -0.00160 -0.00092 0.00000 0.01008
72 6D-2 0.01664 0.00619 -0.01082 0.01937 -0.00006
73 5 H 1S -0.07127 0.00000 0.00000 -0.03921 0.00000
74 2S 0.60744 0.00000 0.00000 -1.63798 0.00000
75 3S 1.62651 0.00000 0.00000 -0.62015 0.00000
76 4PX 0.00770 0.02918 -0.00013 -0.02108 0.00000
77 4PY 0.00754 0.01470 0.02521 0.02108 0.03242
78 4PZ -0.00754 -0.01448 0.02533 -0.02108 0.03242
79 5PX 0.21922 -0.37305 0.00160 -0.11102 0.00000
80 5PY -0.42988 -0.18791 -0.32227 0.11102 -0.48514
81 5PZ 0.42988 0.18513 -0.32387 -0.11102 -0.48514
82 6D 0 0.00054 0.00092 -0.00160 0.00000 -0.01745
83 6D+1 0.01664 -0.00628 -0.01077 -0.01937 0.00006
84 6D-1 -0.03004 -0.01247 0.00005 0.01937 0.00000
85 6D+2 -0.00094 -0.00160 -0.00092 0.00000 -0.01008
86 6D-2 -0.01664 0.00619 -0.01082 0.01937 0.00006
21 22 23 24 25
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 1.07421 1.07421 1.15838 1.15838 1.15838
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.12035 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.12035 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.12035
8 6PX 0.00000 0.00000 1.58344 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 1.58344 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.58344
11 7PX 0.00000 0.00000 1.75736 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.75736 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.75736
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.02028 0.00000
16 8D-1 0.00000 0.00000 0.02028 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 0.02028
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 2.13194 0.00000
21 9D-1 0.00000 0.00000 2.13194 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 2.13194
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.12793
25 10F+1 0.00000 0.00000 0.07834 0.00000 0.00000
26 10F-1 0.00000 0.06845 0.00000 0.07834 0.00000
27 10F+2 -0.08658 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 -0.10114 0.00000 0.00000
30 10F-3 0.00000 -0.05302 0.00000 0.10114 0.00000
31 2 H 1S 0.00000 0.00000 0.04658 0.04658 0.04658
32 2S 0.00000 0.00000 -2.00662 -2.00662 -2.00662
33 3S 0.00000 0.00000 -0.14772 -0.14772 -0.14772
34 4PX -0.03242 -0.03242 0.04569 0.02427 0.02427
35 4PY 0.03242 0.00000 0.02427 0.04569 0.02427
36 4PZ 0.00000 0.03242 0.02427 0.02427 0.04569
37 5PX 0.48514 0.48514 0.07309 0.18441 0.18441
38 5PY -0.48514 0.00000 0.18441 0.07309 0.18441
39 5PZ 0.00000 -0.48514 0.18441 0.18441 0.07309
40 6D 0 0.00000 0.01745 0.01122 0.01122 -0.02245
41 6D+1 0.00006 0.00000 -0.02564 -0.00742 -0.02564
42 6D-1 -0.00006 -0.00006 -0.00742 -0.02564 -0.02564
43 6D+2 -0.02015 -0.01008 -0.01944 0.01944 0.00000
44 6D-2 0.00000 0.00006 -0.02564 -0.02564 -0.00742
45 3 H 1S 0.00000 0.00000 -0.04658 -0.04658 0.04658
46 2S 0.00000 0.00000 2.00662 2.00662 -2.00662
47 3S 0.00000 0.00000 0.14772 0.14772 -0.14772
48 4PX 0.03242 -0.03242 0.04569 0.02427 -0.02427
49 4PY -0.03242 0.00000 0.02427 0.04569 -0.02427
50 4PZ 0.00000 -0.03242 -0.02427 -0.02427 0.04569
51 5PX -0.48514 0.48514 0.07309 0.18441 -0.18441
52 5PY 0.48514 0.00000 0.18441 0.07309 -0.18441
53 5PZ 0.00000 0.48514 -0.18441 -0.18441 0.07309
54 6D 0 0.00000 -0.01745 -0.01122 -0.01122 -0.02245
55 6D+1 -0.00006 0.00000 -0.02564 -0.00742 0.02564
56 6D-1 0.00006 -0.00006 -0.00742 -0.02564 0.02564
57 6D+2 -0.02015 0.01008 0.01944 -0.01944 0.00000
58 6D-2 0.00000 -0.00006 0.02564 0.02564 -0.00742
59 4 H 1S 0.00000 0.00000 0.04658 -0.04658 -0.04658
60 2S 0.00000 0.00000 -2.00662 2.00662 2.00662
61 3S 0.00000 0.00000 -0.14772 0.14772 0.14772
62 4PX 0.03242 0.03242 0.04569 -0.02427 -0.02427
63 4PY 0.03242 0.00000 -0.02427 0.04569 0.02427
64 4PZ 0.00000 0.03242 -0.02427 0.02427 0.04569
65 5PX -0.48514 -0.48514 0.07309 -0.18441 -0.18441
66 5PY -0.48514 0.00000 -0.18441 0.07309 0.18441
67 5PZ 0.00000 -0.48514 -0.18441 0.18441 0.07309
68 6D 0 0.00000 -0.01745 0.01122 -0.01122 0.02245
69 6D+1 0.00006 0.00000 0.02564 -0.00742 -0.02564
70 6D-1 0.00006 0.00006 -0.00742 0.02564 0.02564
71 6D+2 0.02015 0.01008 -0.01944 -0.01944 0.00000
72 6D-2 0.00000 0.00006 0.02564 -0.02564 -0.00742
73 5 H 1S 0.00000 0.00000 -0.04658 0.04658 -0.04658
74 2S 0.00000 0.00000 2.00662 -2.00662 2.00662
75 3S 0.00000 0.00000 0.14772 -0.14772 0.14772
76 4PX -0.03242 0.03242 0.04569 -0.02427 0.02427
77 4PY -0.03242 0.00000 -0.02427 0.04569 -0.02427
78 4PZ 0.00000 -0.03242 0.02427 -0.02427 0.04569
79 5PX 0.48514 -0.48514 0.07309 -0.18441 0.18441
80 5PY 0.48514 0.00000 -0.18441 0.07309 -0.18441
81 5PZ 0.00000 0.48514 0.18441 -0.18441 0.07309
82 6D 0 0.00000 0.01745 -0.01122 0.01122 0.02245
83 6D+1 -0.00006 0.00000 0.02564 -0.00742 0.02564
84 6D-1 -0.00006 0.00006 -0.00742 0.02564 -0.02564
85 6D+2 0.02015 -0.01008 0.01944 0.01944 0.00000
86 6D-2 0.00000 -0.00006 -0.02564 0.02564 -0.00742
26 27 28 29 30
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 1.31832 1.31832 1.31832 1.53388 1.53388
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.14526 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.14526 0.00000 0.00000 0.25609
7 5PZ 0.00000 0.00000 0.14526 0.25609 0.00000
8 6PX 0.14573 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.14573 0.00000 0.00000 4.85023
10 6PZ 0.00000 0.00000 0.14573 4.85023 0.00000
11 7PX 1.42806 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 1.42806 0.00000 0.00000 2.10094
13 7PZ 0.00000 0.00000 1.42806 2.10094 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.03392 0.00000 0.00000 0.10479
16 8D-1 0.03392 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 0.03392 0.10479 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -1.41723 0.00000 0.00000 2.43965
21 9D-1 -1.41723 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 -1.41723 2.43965 0.00000
24 10F 0 0.00000 0.00000 0.09780 -0.14987 0.00000
25 10F+1 -0.05989 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.05989 0.00000 0.00000 0.09177
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 0.07731 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.07731 0.00000 0.00000 0.11848
31 2 H 1S 0.02150 0.02150 0.02150 -0.01329 -0.01329
32 2S 0.34393 0.34393 0.34393 -3.42942 -3.42942
33 3S -0.45922 -0.45922 -0.45922 -1.02395 -1.02395
34 4PX 0.03220 -0.04297 -0.04297 -0.02386 -0.02386
35 4PY -0.04297 0.03220 -0.04297 -0.02386 -0.01153
36 4PZ -0.04297 -0.04297 0.03220 -0.01153 -0.02386
37 5PX -0.91185 0.33633 0.33633 1.27423 1.27423
38 5PY 0.33633 -0.91185 0.33633 1.27423 1.27000
39 5PZ 0.33633 0.33633 -0.91185 1.27000 1.27423
40 6D 0 -0.01289 -0.01289 0.02577 -0.00596 0.00298
41 6D+1 0.01650 -0.02234 0.01650 -0.05767 -0.08409
42 6D-1 -0.02234 0.01650 0.01650 -0.05767 -0.05767
43 6D+2 0.02232 -0.02232 0.00000 0.00000 0.00516
44 6D-2 0.01650 0.01650 -0.02234 -0.08409 -0.05767
45 3 H 1S -0.02150 -0.02150 0.02150 -0.01329 0.01329
46 2S -0.34393 -0.34393 0.34393 -3.42942 3.42942
47 3S 0.45922 0.45922 -0.45922 -1.02395 1.02395
48 4PX 0.03220 -0.04297 0.04297 0.02386 -0.02386
49 4PY -0.04297 0.03220 0.04297 0.02386 -0.01153
50 4PZ 0.04297 0.04297 0.03220 -0.01153 0.02386
51 5PX -0.91185 0.33633 -0.33633 -1.27423 1.27423
52 5PY 0.33633 -0.91185 -0.33633 -1.27423 1.27000
53 5PZ -0.33633 -0.33633 -0.91185 1.27000 -1.27423
54 6D 0 0.01289 0.01289 0.02577 -0.00596 -0.00298
55 6D+1 0.01650 -0.02234 -0.01650 0.05767 -0.08409
56 6D-1 -0.02234 0.01650 -0.01650 0.05767 -0.05767
57 6D+2 -0.02232 0.02232 0.00000 0.00000 -0.00516
58 6D-2 -0.01650 -0.01650 -0.02234 -0.08409 0.05767
59 4 H 1S 0.02150 -0.02150 -0.02150 0.01329 0.01329
60 2S 0.34393 -0.34393 -0.34393 3.42942 3.42942
61 3S -0.45922 0.45922 0.45922 1.02395 1.02395
62 4PX 0.03220 0.04297 0.04297 0.02386 0.02386
63 4PY 0.04297 0.03220 -0.04297 -0.02386 -0.01153
64 4PZ 0.04297 -0.04297 0.03220 -0.01153 -0.02386
65 5PX -0.91185 -0.33633 -0.33633 -1.27423 -1.27423
66 5PY -0.33633 -0.91185 0.33633 1.27423 1.27000
67 5PZ -0.33633 0.33633 -0.91185 1.27000 1.27423
68 6D 0 -0.01289 0.01289 -0.02577 0.00596 -0.00298
69 6D+1 -0.01650 -0.02234 0.01650 -0.05767 -0.08409
70 6D-1 -0.02234 -0.01650 -0.01650 0.05767 0.05767
71 6D+2 0.02232 0.02232 0.00000 0.00000 -0.00516
72 6D-2 -0.01650 0.01650 -0.02234 -0.08409 -0.05767
73 5 H 1S -0.02150 0.02150 -0.02150 0.01329 -0.01329
74 2S -0.34393 0.34393 -0.34393 3.42942 -3.42942
75 3S 0.45922 -0.45922 0.45922 1.02395 -1.02395
76 4PX 0.03220 0.04297 -0.04297 -0.02386 0.02386
77 4PY 0.04297 0.03220 0.04297 0.02386 -0.01153
78 4PZ -0.04297 0.04297 0.03220 -0.01153 0.02386
79 5PX -0.91185 -0.33633 0.33633 1.27423 -1.27423
80 5PY -0.33633 -0.91185 -0.33633 -1.27423 1.27000
81 5PZ 0.33633 -0.33633 -0.91185 1.27000 -1.27423
82 6D 0 0.01289 -0.01289 -0.02577 0.00596 0.00298
83 6D+1 -0.01650 -0.02234 -0.01650 0.05767 -0.08409
84 6D-1 -0.02234 -0.01650 0.01650 -0.05767 0.05767
85 6D+2 -0.02232 -0.02232 0.00000 0.00000 0.00516
86 6D-2 0.01650 -0.01650 -0.02234 -0.08409 0.05767
31 32 33 34 35
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
Eigenvalues -- 1.53388 1.59757 1.59757 1.80202 2.42596
1 1 C 1S 0.00000 0.00000 0.00000 -0.10109 0.00000
2 2S 0.00000 0.00000 0.00000 1.53531 0.00000
3 3S 0.00000 0.00000 0.00000 0.87767 0.00000
4 4S 0.00000 0.00000 0.00000 3.65629 0.00000
5 5PX 0.25609 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.04458
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 4.85023 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -1.82643
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 2.10094 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.27309
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.00190 -0.00491 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.33500
16 8D-1 0.10479 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00491 0.00190 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 1.02270 2.64660 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.58335
21 9D-1 2.43965 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 2.64660 -1.02270 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 0.09177 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.28657
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.22687 0.00000
29 10F+3 -0.11848 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.36996
31 2 H 1S -0.01329 0.00000 0.00000 -0.18150 -0.57661
32 2S -3.42942 0.00000 0.00000 -0.82109 1.87848
33 3S -1.02395 0.00000 0.00000 -0.65563 -0.25710
34 4PX -0.01153 0.04366 -0.05416 -0.08793 -0.02856
35 4PY -0.02386 -0.06874 -0.01073 -0.08793 -0.00794
36 4PZ -0.02386 0.02508 0.06489 -0.08793 -0.02856
37 5PX 1.27000 -0.66476 0.82466 0.55832 -0.36663
38 5PY 1.27423 1.04655 0.16337 0.55832 -0.47253
39 5PZ 1.27423 -0.38179 -0.98803 0.55832 -0.36663
40 6D 0 0.00298 0.01848 0.04783 0.00000 -0.00946
41 6D+1 -0.05767 0.03404 0.00531 0.02873 0.11125
42 6D-1 -0.08409 -0.02162 0.02682 0.02873 -0.00115
43 6D+2 -0.00516 0.04783 -0.01848 0.00000 -0.01638
44 6D-2 -0.05767 -0.01242 -0.03213 0.02873 -0.00115
45 3 H 1S 0.01329 0.00000 0.00000 -0.18150 0.57661
46 2S 3.42942 0.00000 0.00000 -0.82109 -1.87848
47 3S 1.02395 0.00000 0.00000 -0.65563 0.25710
48 4PX -0.01153 -0.04366 0.05416 0.08793 -0.02856
49 4PY -0.02386 0.06874 0.01073 0.08793 -0.00794
50 4PZ 0.02386 0.02508 0.06489 -0.08793 0.02856
51 5PX 1.27000 0.66476 -0.82466 -0.55832 -0.36663
52 5PY 1.27423 -1.04655 -0.16337 -0.55832 -0.47253
53 5PZ -1.27423 -0.38179 -0.98803 0.55832 0.36663
54 6D 0 -0.00298 0.01848 0.04783 0.00000 0.00946
55 6D+1 -0.05767 -0.03404 -0.00531 -0.02873 0.11125
56 6D-1 -0.08409 0.02162 -0.02682 -0.02873 -0.00115
57 6D+2 0.00516 0.04783 -0.01848 0.00000 0.01638
58 6D-2 0.05767 -0.01242 -0.03213 0.02873 0.00115
59 4 H 1S -0.01329 0.00000 0.00000 -0.18150 0.57661
60 2S -3.42942 0.00000 0.00000 -0.82109 -1.87848
61 3S -1.02395 0.00000 0.00000 -0.65563 0.25710
62 4PX -0.01153 0.04366 -0.05416 -0.08793 0.02856
63 4PY 0.02386 0.06874 0.01073 0.08793 -0.00794
64 4PZ 0.02386 -0.02508 -0.06489 0.08793 -0.02856
65 5PX 1.27000 -0.66476 0.82466 0.55832 0.36663
66 5PY -1.27423 -1.04655 -0.16337 -0.55832 -0.47253
67 5PZ -1.27423 0.38179 0.98803 -0.55832 -0.36663
68 6D 0 0.00298 0.01848 0.04783 0.00000 0.00946
69 6D+1 0.05767 -0.03404 -0.00531 -0.02873 0.11125
70 6D-1 -0.08409 -0.02162 0.02682 0.02873 0.00115
71 6D+2 -0.00516 0.04783 -0.01848 0.00000 0.01638
72 6D-2 0.05767 0.01242 0.03213 -0.02873 -0.00115
73 5 H 1S 0.01329 0.00000 0.00000 -0.18150 -0.57661
74 2S 3.42942 0.00000 0.00000 -0.82109 1.87848
75 3S 1.02395 0.00000 0.00000 -0.65563 -0.25710
76 4PX -0.01153 -0.04366 0.05416 0.08793 0.02856
77 4PY 0.02386 -0.06874 -0.01073 -0.08793 -0.00794
78 4PZ -0.02386 -0.02508 -0.06489 0.08793 0.02856
79 5PX 1.27000 0.66476 -0.82466 -0.55832 0.36663
80 5PY -1.27423 1.04655 0.16337 0.55832 -0.47253
81 5PZ 1.27423 0.38179 0.98803 -0.55832 0.36663
82 6D 0 -0.00298 0.01848 0.04783 0.00000 -0.00946
83 6D+1 0.05767 0.03404 0.00531 0.02873 0.11125
84 6D-1 -0.08409 0.02162 -0.02682 -0.02873 0.00115
85 6D+2 0.00516 0.04783 -0.01848 0.00000 -0.01638
86 6D-2 -0.05767 0.01242 0.03213 -0.02873 0.00115
36 37 38 39 40
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 2.42596 2.42596 2.56724 2.98885 2.98885
1 1 C 1S 0.00000 0.00000 -0.05809 0.00000 0.00000
2 2S 0.00000 0.00000 1.45185 0.00000 0.00000
3 3S 0.00000 0.00000 0.79560 0.00000 0.00000
4 4S 0.00000 0.00000 6.44493 0.00000 0.00000
5 5PX 0.04458 0.00000 0.00000 0.00000 -1.02466
6 5PY 0.00000 0.00000 0.00000 -1.02466 0.00000
7 5PZ 0.00000 0.04458 0.00000 0.00000 0.00000
8 6PX -1.82643 0.00000 0.00000 0.00000 4.79713
9 6PY 0.00000 0.00000 0.00000 4.79713 0.00000
10 6PZ 0.00000 -1.82643 0.00000 0.00000 0.00000
11 7PX -0.27309 0.00000 0.00000 0.00000 1.36452
12 7PY 0.00000 0.00000 0.00000 1.36452 0.00000
13 7PZ 0.00000 -0.27309 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 -0.25262 0.00000
16 8D-1 -0.33500 0.00000 0.00000 0.00000 -0.25262
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 -0.33500 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 2.06569 0.00000
21 9D-1 -0.58335 0.00000 0.00000 0.00000 2.06569
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -0.58335 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.46797 0.00000 0.00000 0.00000
25 10F+1 -0.28657 0.00000 0.00000 0.00000 0.11276
26 10F-1 0.00000 0.00000 0.00000 0.11276 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.69147 0.00000 0.00000
29 10F+3 0.36996 0.00000 0.00000 0.00000 -0.14557
30 10F-3 0.00000 0.00000 0.00000 0.14557 0.00000
31 2 H 1S -0.57661 -0.57661 0.48758 0.23495 0.23495
32 2S 1.87848 1.87848 -2.39139 -3.09593 -3.09593
33 3S -0.25710 -0.25710 -0.65498 -0.21978 -0.21978
34 4PX -0.00794 -0.02856 0.04461 0.07962 0.18940
35 4PY -0.02856 -0.02856 0.04461 0.18940 0.07962
36 4PZ -0.02856 -0.00794 0.04461 0.07962 0.07962
37 5PX -0.47253 -0.36663 0.46067 0.77810 0.49166
38 5PY -0.36663 -0.36663 0.46067 0.49166 0.77810
39 5PZ -0.36663 -0.47253 0.46067 0.77810 0.77810
40 6D 0 -0.00946 0.01892 0.00000 0.02756 0.02756
41 6D+1 -0.00115 -0.00115 -0.02123 0.02056 -0.13258
42 6D-1 0.11125 -0.00115 -0.02123 -0.13258 0.02056
43 6D+2 0.01638 0.00000 0.00000 0.04773 -0.04773
44 6D-2 -0.00115 0.11125 -0.02123 -0.13258 -0.13258
45 3 H 1S 0.57661 -0.57661 0.48758 -0.23495 -0.23495
46 2S -1.87848 1.87848 -2.39139 3.09593 3.09593
47 3S 0.25710 -0.25710 -0.65498 0.21978 0.21978
48 4PX -0.00794 0.02856 -0.04461 0.07962 0.18940
49 4PY -0.02856 0.02856 -0.04461 0.18940 0.07962
50 4PZ 0.02856 -0.00794 0.04461 -0.07962 -0.07962
51 5PX -0.47253 0.36663 -0.46067 0.77810 0.49166
52 5PY -0.36663 0.36663 -0.46067 0.49166 0.77810
53 5PZ 0.36663 -0.47253 0.46067 -0.77810 -0.77810
54 6D 0 0.00946 0.01892 0.00000 -0.02756 -0.02756
55 6D+1 -0.00115 0.00115 0.02123 0.02056 -0.13258
56 6D-1 0.11125 0.00115 0.02123 -0.13258 0.02056
57 6D+2 -0.01638 0.00000 0.00000 -0.04773 0.04773
58 6D-2 0.00115 0.11125 -0.02123 0.13258 0.13258
59 4 H 1S -0.57661 0.57661 0.48758 -0.23495 0.23495
60 2S 1.87848 -1.87848 -2.39139 3.09593 -3.09593
61 3S -0.25710 0.25710 -0.65498 0.21978 -0.21978
62 4PX -0.00794 0.02856 0.04461 -0.07962 0.18940
63 4PY 0.02856 -0.02856 -0.04461 0.18940 -0.07962
64 4PZ 0.02856 -0.00794 -0.04461 0.07962 -0.07962
65 5PX -0.47253 0.36663 0.46067 -0.77810 0.49166
66 5PY 0.36663 -0.36663 -0.46067 0.49166 -0.77810
67 5PZ 0.36663 -0.47253 -0.46067 0.77810 -0.77810
68 6D 0 -0.00946 -0.01892 0.00000 -0.02756 0.02756
69 6D+1 0.00115 -0.00115 0.02123 0.02056 0.13258
70 6D-1 0.11125 0.00115 -0.02123 0.13258 0.02056
71 6D+2 0.01638 0.00000 0.00000 -0.04773 -0.04773
72 6D-2 0.00115 0.11125 0.02123 -0.13258 0.13258
73 5 H 1S 0.57661 0.57661 0.48758 0.23495 -0.23495
74 2S -1.87848 -1.87848 -2.39139 -3.09593 3.09593
75 3S 0.25710 0.25710 -0.65498 -0.21978 0.21978
76 4PX -0.00794 -0.02856 -0.04461 -0.07962 0.18940
77 4PY 0.02856 0.02856 0.04461 0.18940 -0.07962
78 4PZ -0.02856 -0.00794 -0.04461 -0.07962 0.07962
79 5PX -0.47253 -0.36663 -0.46067 -0.77810 0.49166
80 5PY 0.36663 0.36663 0.46067 0.49166 -0.77810
81 5PZ -0.36663 -0.47253 -0.46067 -0.77810 0.77810
82 6D 0 0.00946 -0.01892 0.00000 0.02756 -0.02756
83 6D+1 0.00115 0.00115 -0.02123 0.02056 0.13258
84 6D-1 0.11125 -0.00115 0.02123 0.13258 0.02056
85 6D+2 -0.01638 0.00000 0.00000 0.04773 0.04773
86 6D-2 -0.00115 0.11125 0.02123 0.13258 -0.13258
41 42 43 44 45
(T2)--V (T1)--V (T1)--V (T1)--V (E)--V
Eigenvalues -- 2.98885 3.13724 3.13724 3.13724 3.13759
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -1.02466 0.00000 0.00000 0.00000 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 4.79713 0.00000 0.00000 0.00000 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 1.36452 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.08323
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 -0.82324
18 8D-2 -0.25262 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.14575
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 1.44164
23 9D-2 2.06569 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.18413 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.67196 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.67196 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.84997 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.52050 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.52050 0.00000 0.00000
31 2 H 1S 0.23495 0.00000 0.00000 0.00000 0.00000
32 2S -3.09593 0.00000 0.00000 0.00000 0.00000
33 3S -0.21978 0.00000 0.00000 0.00000 0.00000
34 4PX 0.07962 0.00000 -0.13621 0.13621 -0.13958
35 4PY 0.07962 -0.13621 0.00000 -0.13621 0.15689
36 4PZ 0.18940 0.13621 0.13621 0.00000 -0.01731
37 5PX 0.77810 0.00000 0.26945 -0.26945 -0.24810
38 5PY 0.77810 0.26945 0.00000 0.26945 0.27886
39 5PZ 0.49166 -0.26945 -0.26945 0.00000 -0.03076
40 6D 0 -0.05511 -0.09227 -0.09227 0.00000 0.02509
41 6D+1 -0.13258 0.07131 0.00000 0.07131 -0.01536
42 6D-1 -0.13258 0.00000 0.07131 -0.07131 0.01367
43 6D+2 0.00000 -0.05327 0.05327 -0.10654 0.24814
44 6D-2 0.02056 -0.07131 -0.07131 0.00000 0.00169
45 3 H 1S 0.23495 0.00000 0.00000 0.00000 0.00000
46 2S -3.09593 0.00000 0.00000 0.00000 0.00000
47 3S -0.21978 0.00000 0.00000 0.00000 0.00000
48 4PX -0.07962 0.00000 -0.13621 -0.13621 0.13958
49 4PY -0.07962 -0.13621 0.00000 0.13621 -0.15689
50 4PZ 0.18940 -0.13621 -0.13621 0.00000 -0.01731
51 5PX -0.77810 0.00000 0.26945 0.26945 0.24810
52 5PY -0.77810 0.26945 0.00000 -0.26945 -0.27886
53 5PZ 0.49166 0.26945 0.26945 0.00000 -0.03076
54 6D 0 -0.05511 0.09227 0.09227 0.00000 0.02509
55 6D+1 0.13258 0.07131 0.00000 -0.07131 0.01536
56 6D-1 0.13258 0.00000 0.07131 0.07131 -0.01367
57 6D+2 0.00000 0.05327 -0.05327 -0.10654 0.24814
58 6D-2 0.02056 0.07131 0.07131 0.00000 0.00169
59 4 H 1S -0.23495 0.00000 0.00000 0.00000 0.00000
60 2S 3.09593 0.00000 0.00000 0.00000 0.00000
61 3S 0.21978 0.00000 0.00000 0.00000 0.00000
62 4PX -0.07962 0.00000 0.13621 -0.13621 -0.13958
63 4PY 0.07962 0.13621 0.00000 -0.13621 -0.15689
64 4PZ 0.18940 -0.13621 0.13621 0.00000 0.01731
65 5PX -0.77810 0.00000 -0.26945 0.26945 -0.24810
66 5PY 0.77810 -0.26945 0.00000 0.26945 -0.27886
67 5PZ 0.49166 0.26945 -0.26945 0.00000 0.03076
68 6D 0 0.05511 -0.09227 0.09227 0.00000 0.02509
69 6D+1 -0.13258 -0.07131 0.00000 0.07131 0.01536
70 6D-1 0.13258 0.00000 -0.07131 0.07131 0.01367
71 6D+2 0.00000 -0.05327 -0.05327 0.10654 0.24814
72 6D-2 0.02056 0.07131 -0.07131 0.00000 -0.00169
73 5 H 1S -0.23495 0.00000 0.00000 0.00000 0.00000
74 2S 3.09593 0.00000 0.00000 0.00000 0.00000
75 3S 0.21978 0.00000 0.00000 0.00000 0.00000
76 4PX 0.07962 0.00000 0.13621 0.13621 0.13958
77 4PY -0.07962 0.13621 0.00000 0.13621 0.15689
78 4PZ 0.18940 0.13621 -0.13621 0.00000 0.01731
79 5PX 0.77810 0.00000 -0.26945 -0.26945 0.24810
80 5PY -0.77810 -0.26945 0.00000 -0.26945 0.27886
81 5PZ 0.49166 -0.26945 0.26945 0.00000 0.03076
82 6D 0 0.05511 0.09227 -0.09227 0.00000 0.02509
83 6D+1 0.13258 -0.07131 0.00000 -0.07131 -0.01536
84 6D-1 -0.13258 0.00000 -0.07131 -0.07131 -0.01367
85 6D+2 0.00000 0.05327 0.05327 0.10654 0.24814
86 6D-2 0.02056 -0.07131 0.07131 0.00000 -0.00169
46 47 48 49 50
(E)--V (T2)--V (T2)--V (T2)--V (T1)--V
Eigenvalues -- 3.13759 3.30722 3.30722 3.30722 3.61622
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.68934 0.00000
6 5PY 0.00000 0.00000 -0.68934 0.00000 0.00000
7 5PZ 0.00000 -0.68934 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 3.10618 0.00000
9 6PY 0.00000 0.00000 3.10618 0.00000 0.00000
10 6PZ 0.00000 3.10618 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.52276 0.00000
12 7PY 0.00000 0.00000 0.52276 0.00000 0.00000
13 7PZ 0.00000 0.52276 0.00000 0.00000 0.00000
14 8D 0 -0.82324 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.83806 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.83806 0.00000
17 8D+2 0.08323 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.83806 0.00000 0.00000 0.00000
19 9D 0 1.44164 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 -0.27066 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.27066 0.00000
22 9D+2 -0.14575 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 -0.27066 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.45962 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.28146 -0.13665
26 10F-1 0.00000 0.00000 -0.28146 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 0.36337 -0.10585
30 10F-3 0.00000 0.00000 -0.36337 0.00000 0.00000
31 2 H 1S 0.00000 0.14427 0.14427 0.14427 0.00000
32 2S 0.00000 -1.35184 -1.35184 -1.35184 0.00000
33 3S 0.00000 -0.26861 -0.26861 -0.26861 0.00000
34 4PX 0.10057 -0.14458 -0.14458 -0.12774 0.00000
35 4PY 0.07060 -0.14458 -0.12774 -0.14458 0.18548
36 4PZ -0.17117 -0.12774 -0.14458 -0.14458 -0.18548
37 5PX 0.17876 0.76845 0.76845 0.28798 0.00000
38 5PY 0.12548 0.76845 0.28798 0.76845 -0.13665
39 5PZ -0.30424 0.28798 0.76845 0.76845 0.13665
40 6D 0 0.24814 0.14350 -0.07175 -0.07175 -0.21665
41 6D+1 -0.00691 -0.03690 -0.03095 -0.03690 0.26642
42 6D-1 -0.00985 -0.03690 -0.03690 -0.03095 0.00000
43 6D+2 -0.02509 0.00000 -0.12428 0.12428 -0.12508
44 6D-2 0.01676 -0.03095 -0.03690 -0.03690 -0.26642
45 3 H 1S 0.00000 0.14427 -0.14427 -0.14427 0.00000
46 2S 0.00000 -1.35184 1.35184 1.35184 0.00000
47 3S 0.00000 -0.26861 0.26861 0.26861 0.00000
48 4PX -0.10057 0.14458 -0.14458 -0.12774 0.00000
49 4PY -0.07060 0.14458 -0.12774 -0.14458 0.18548
50 4PZ -0.17117 -0.12774 0.14458 0.14458 0.18548
51 5PX -0.17876 -0.76845 0.76845 0.28798 0.00000
52 5PY -0.12548 -0.76845 0.28798 0.76845 -0.13665
53 5PZ -0.30424 0.28798 -0.76845 -0.76845 -0.13665
54 6D 0 0.24814 0.14350 0.07175 0.07175 0.21665
55 6D+1 0.00691 0.03690 -0.03095 -0.03690 0.26642
56 6D-1 0.00985 0.03690 -0.03690 -0.03095 0.00000
57 6D+2 -0.02509 0.00000 0.12428 -0.12428 0.12508
58 6D-2 0.01676 -0.03095 0.03690 0.03690 0.26642
59 4 H 1S 0.00000 -0.14427 -0.14427 0.14427 0.00000
60 2S 0.00000 1.35184 1.35184 -1.35184 0.00000
61 3S 0.00000 0.26861 0.26861 -0.26861 0.00000
62 4PX 0.10057 0.14458 0.14458 -0.12774 0.00000
63 4PY -0.07060 -0.14458 -0.12774 0.14458 -0.18548
64 4PZ 0.17117 -0.12774 -0.14458 0.14458 0.18548
65 5PX 0.17876 -0.76845 -0.76845 0.28798 0.00000
66 5PY -0.12548 0.76845 0.28798 -0.76845 0.13665
67 5PZ 0.30424 0.28798 0.76845 -0.76845 -0.13665
68 6D 0 0.24814 -0.14350 0.07175 -0.07175 -0.21665
69 6D+1 0.00691 -0.03690 -0.03095 0.03690 -0.26642
70 6D-1 -0.00985 0.03690 0.03690 -0.03095 0.00000
71 6D+2 -0.02509 0.00000 0.12428 0.12428 -0.12508
72 6D-2 -0.01676 -0.03095 -0.03690 0.03690 0.26642
73 5 H 1S 0.00000 -0.14427 0.14427 -0.14427 0.00000
74 2S 0.00000 1.35184 -1.35184 1.35184 0.00000
75 3S 0.00000 0.26861 -0.26861 0.26861 0.00000
76 4PX -0.10057 -0.14458 0.14458 -0.12774 0.00000
77 4PY 0.07060 0.14458 -0.12774 0.14458 -0.18548
78 4PZ 0.17117 -0.12774 0.14458 -0.14458 -0.18548
79 5PX -0.17876 0.76845 -0.76845 0.28798 0.00000
80 5PY 0.12548 -0.76845 0.28798 -0.76845 0.13665
81 5PZ 0.30424 0.28798 -0.76845 0.76845 0.13665
82 6D 0 0.24814 -0.14350 -0.07175 0.07175 0.21665
83 6D+1 -0.00691 0.03690 -0.03095 0.03690 -0.26642
84 6D-1 0.00985 -0.03690 0.03690 -0.03095 0.00000
85 6D+2 -0.02509 0.00000 -0.12428 -0.12428 0.12508
86 6D-2 -0.01676 -0.03095 0.03690 -0.03690 -0.26642
51 52 53 54 55
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 3.61622 3.61622 3.73429 3.73429 3.73429
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.65406 0.00000
6 5PY 0.00000 0.00000 -0.65406 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.65406
8 6PX 0.00000 0.00000 0.00000 4.69866 0.00000
9 6PY 0.00000 0.00000 4.69866 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 4.69866
11 7PX 0.00000 0.00000 0.00000 1.01644 0.00000
12 7PY 0.00000 0.00000 1.01644 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.01644
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.09380 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.09380 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 0.09380
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 2.56566 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 2.56566 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 2.56566
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.67486
25 10F+1 0.00000 0.00000 0.00000 0.41327 0.00000
26 10F-1 -0.13665 0.00000 0.41327 0.00000 0.00000
27 10F+2 0.00000 -0.17286 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 -0.53352 0.00000
30 10F-3 0.10585 0.00000 0.53352 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.37966 -0.37966 -0.37966
32 2S 0.00000 0.00000 -2.68757 -2.68757 -2.68757
33 3S 0.00000 0.00000 -0.49161 -0.49161 -0.49161
34 4PX 0.18548 -0.18548 -0.06443 -0.14280 -0.06443
35 4PY 0.00000 0.18548 -0.14280 -0.06443 -0.06443
36 4PZ -0.18548 0.00000 -0.06443 -0.06443 -0.14280
37 5PX -0.13665 0.13665 0.82903 1.04775 0.82903
38 5PY 0.00000 -0.13665 1.04775 0.82903 0.82903
39 5PZ 0.13665 0.00000 0.82903 0.82903 1.04775
40 6D 0 -0.21665 0.00000 0.04221 0.04221 -0.08442
41 6D+1 0.00000 0.26642 -0.33527 -0.12417 -0.12417
42 6D-1 0.26642 -0.26642 -0.12417 -0.33527 -0.12417
43 6D+2 0.12508 -0.25017 0.07311 -0.07311 0.00000
44 6D-2 -0.26642 0.00000 -0.12417 -0.12417 -0.33527
45 3 H 1S 0.00000 0.00000 0.37966 0.37966 -0.37966
46 2S 0.00000 0.00000 2.68757 2.68757 -2.68757
47 3S 0.00000 0.00000 0.49161 0.49161 -0.49161
48 4PX 0.18548 0.18548 -0.06443 -0.14280 0.06443
49 4PY 0.00000 -0.18548 -0.14280 -0.06443 0.06443
50 4PZ 0.18548 0.00000 0.06443 0.06443 -0.14280
51 5PX -0.13665 -0.13665 0.82903 1.04775 -0.82903
52 5PY 0.00000 0.13665 1.04775 0.82903 -0.82903
53 5PZ -0.13665 0.00000 -0.82903 -0.82903 1.04775
54 6D 0 0.21665 0.00000 -0.04221 -0.04221 -0.08442
55 6D+1 0.00000 -0.26642 -0.33527 -0.12417 0.12417
56 6D-1 0.26642 0.26642 -0.12417 -0.33527 0.12417
57 6D+2 -0.12508 -0.25017 -0.07311 0.07311 0.00000
58 6D-2 0.26642 0.00000 0.12417 0.12417 -0.33527
59 4 H 1S 0.00000 0.00000 0.37966 -0.37966 0.37966
60 2S 0.00000 0.00000 2.68757 -2.68757 2.68757
61 3S 0.00000 0.00000 0.49161 -0.49161 0.49161
62 4PX -0.18548 0.18548 0.06443 -0.14280 0.06443
63 4PY 0.00000 0.18548 -0.14280 0.06443 -0.06443
64 4PZ -0.18548 0.00000 -0.06443 0.06443 -0.14280
65 5PX 0.13665 -0.13665 -0.82903 1.04775 -0.82903
66 5PY 0.00000 -0.13665 1.04775 -0.82903 0.82903
67 5PZ 0.13665 0.00000 0.82903 -0.82903 1.04775
68 6D 0 0.21665 0.00000 -0.04221 0.04221 0.08442
69 6D+1 0.00000 0.26642 -0.33527 0.12417 -0.12417
70 6D-1 -0.26642 0.26642 0.12417 -0.33527 0.12417
71 6D+2 -0.12508 0.25017 -0.07311 -0.07311 0.00000
72 6D-2 -0.26642 0.00000 -0.12417 0.12417 -0.33527
73 5 H 1S 0.00000 0.00000 -0.37966 0.37966 0.37966
74 2S 0.00000 0.00000 -2.68757 2.68757 2.68757
75 3S 0.00000 0.00000 -0.49161 0.49161 0.49161
76 4PX -0.18548 -0.18548 0.06443 -0.14280 -0.06443
77 4PY 0.00000 -0.18548 -0.14280 0.06443 0.06443
78 4PZ 0.18548 0.00000 0.06443 -0.06443 -0.14280
79 5PX 0.13665 0.13665 -0.82903 1.04775 0.82903
80 5PY 0.00000 0.13665 1.04775 -0.82903 -0.82903
81 5PZ -0.13665 0.00000 -0.82903 0.82903 1.04775
82 6D 0 -0.21665 0.00000 0.04221 -0.04221 0.08442
83 6D+1 0.00000 -0.26642 -0.33527 0.12417 0.12417
84 6D-1 -0.26642 -0.26642 0.12417 -0.33527 -0.12417
85 6D+2 0.12508 0.25017 0.07311 0.07311 0.00000
86 6D-2 0.26642 0.00000 0.12417 -0.12417 -0.33527
56 57 58 59 60
(E)--V (E)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 3.79872 3.79872 3.87265 4.09538 4.09538
1 1 C 1S 0.00000 0.00000 -0.05017 0.00000 0.00000
2 2S 0.00000 0.00000 0.46725 0.00000 0.00000
3 3S 0.00000 0.00000 0.51350 0.00000 0.00000
4 4S 0.00000 0.00000 0.23337 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.09556 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.09556
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.02358 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.02358
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 1.00746 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 1.00746
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.04632 -0.60041 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08993
16 8D-1 0.00000 0.00000 0.00000 -0.08993 0.00000
17 8D+2 -0.60041 -0.04632 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.10924 1.41605 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03539
21 9D-1 0.00000 0.00000 0.00000 0.03539 0.00000
22 9D+2 1.41605 0.10924 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 -0.26323 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.26323
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.76702 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.33983 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.33983
31 2 H 1S 0.00000 0.00000 -0.49973 0.09774 0.09774
32 2S 0.00000 0.00000 0.23196 -0.15769 -0.15769
33 3S 0.00000 0.00000 -0.16763 -0.31003 -0.31003
34 4PX -0.06940 0.03324 -0.12500 0.39901 -0.26487
35 4PY 0.06349 0.04349 -0.12500 -0.26487 0.39901
36 4PZ 0.00592 -0.07672 -0.12500 -0.26487 -0.26487
37 5PX -0.29722 0.14233 0.17230 -0.42409 0.21003
38 5PY 0.27187 0.18623 0.17230 0.21003 -0.42409
39 5PZ 0.02535 -0.32856 0.17230 0.21003 0.21003
40 6D 0 0.02402 -0.31140 0.00000 0.04757 0.04757
41 6D+1 0.24748 0.16952 -0.18848 0.09567 -0.24871
42 6D-1 -0.27055 0.12956 -0.18848 -0.24871 0.09567
43 6D+2 -0.31140 -0.02402 0.00000 -0.08239 0.08239
44 6D-2 0.02307 -0.29908 -0.18848 0.09567 0.09567
45 3 H 1S 0.00000 0.00000 -0.49973 -0.09774 -0.09774
46 2S 0.00000 0.00000 0.23196 0.15769 0.15769
47 3S 0.00000 0.00000 -0.16763 0.31003 0.31003
48 4PX 0.06940 -0.03324 0.12500 0.39901 -0.26487
49 4PY -0.06349 -0.04349 0.12500 -0.26487 0.39901
50 4PZ 0.00592 -0.07672 -0.12500 0.26487 0.26487
51 5PX 0.29722 -0.14233 -0.17230 -0.42409 0.21003
52 5PY -0.27187 -0.18623 -0.17230 0.21003 -0.42409
53 5PZ 0.02535 -0.32856 0.17230 -0.21003 -0.21003
54 6D 0 0.02402 -0.31140 0.00000 -0.04757 -0.04757
55 6D+1 -0.24748 -0.16952 0.18848 0.09567 -0.24871
56 6D-1 0.27055 -0.12956 0.18848 -0.24871 0.09567
57 6D+2 -0.31140 -0.02402 0.00000 0.08239 -0.08239
58 6D-2 0.02307 -0.29908 -0.18848 -0.09567 -0.09567
59 4 H 1S 0.00000 0.00000 -0.49973 0.09774 -0.09774
60 2S 0.00000 0.00000 0.23196 -0.15769 0.15769
61 3S 0.00000 0.00000 -0.16763 -0.31003 0.31003
62 4PX -0.06940 0.03324 -0.12500 0.39901 0.26487
63 4PY -0.06349 -0.04349 0.12500 0.26487 0.39901
64 4PZ -0.00592 0.07672 0.12500 0.26487 -0.26487
65 5PX -0.29722 0.14233 0.17230 -0.42409 -0.21003
66 5PY -0.27187 -0.18623 -0.17230 -0.21003 -0.42409
67 5PZ -0.02535 0.32856 -0.17230 -0.21003 0.21003
68 6D 0 0.02402 -0.31140 0.00000 0.04757 -0.04757
69 6D+1 -0.24748 -0.16952 0.18848 -0.09567 -0.24871
70 6D-1 -0.27055 0.12956 -0.18848 -0.24871 -0.09567
71 6D+2 -0.31140 -0.02402 0.00000 -0.08239 -0.08239
72 6D-2 -0.02307 0.29908 0.18848 -0.09567 0.09567
73 5 H 1S 0.00000 0.00000 -0.49973 -0.09774 0.09774
74 2S 0.00000 0.00000 0.23196 0.15769 -0.15769
75 3S 0.00000 0.00000 -0.16763 0.31003 -0.31003
76 4PX 0.06940 -0.03324 0.12500 0.39901 0.26487
77 4PY 0.06349 0.04349 -0.12500 0.26487 0.39901
78 4PZ -0.00592 0.07672 0.12500 -0.26487 0.26487
79 5PX 0.29722 -0.14233 -0.17230 -0.42409 -0.21003
80 5PY 0.27187 0.18623 0.17230 -0.21003 -0.42409
81 5PZ -0.02535 0.32856 -0.17230 0.21003 -0.21003
82 6D 0 0.02402 -0.31140 0.00000 -0.04757 0.04757
83 6D+1 0.24748 0.16952 -0.18848 -0.09567 -0.24871
84 6D-1 0.27055 -0.12956 0.18848 -0.24871 -0.09567
85 6D+2 -0.31140 -0.02402 0.00000 0.08239 0.08239
86 6D-2 -0.02307 0.29908 0.18848 0.09567 -0.09567
61 62 63 64 65
(T2)--V (E)--V (E)--V (T1)--V (T1)--V
Eigenvalues -- 4.09538 4.12227 4.12227 4.38169 4.38169
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.09556 0.00000 0.00000 0.00000 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 0.02358 0.00000 0.00000 0.00000 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 1.00746 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.09783 -0.34080 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 -0.34080 0.09783 0.00000 0.00000
18 8D-2 -0.08993 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.41013 1.42877 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 1.42877 -0.41013 0.00000 0.00000
23 9D-2 0.03539 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.42986 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.22746
26 10F-1 0.00000 0.00000 0.00000 0.22746 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 0.17619
30 10F-3 0.00000 0.00000 0.00000 -0.17619 0.00000
31 2 H 1S 0.09774 0.00000 0.00000 0.00000 0.00000
32 2S -0.15769 0.00000 0.00000 0.00000 0.00000
33 3S -0.31003 0.00000 0.00000 0.00000 0.00000
34 4PX -0.26487 0.32637 -0.33816 -0.27855 0.00000
35 4PY -0.26487 -0.45604 -0.11357 0.00000 -0.27855
36 4PZ 0.39901 0.12967 0.45172 0.27855 0.27855
37 5PX 0.21003 -0.49180 0.50956 0.36436 0.00000
38 5PY 0.21003 0.68720 0.17113 0.00000 0.36436
39 5PZ -0.42409 -0.19539 -0.68070 -0.36436 -0.36436
40 6D 0 -0.09514 0.05148 0.17933 0.32240 0.32240
41 6D+1 0.09567 0.17091 0.04256 0.00000 0.27444
42 6D-1 0.09567 -0.12231 0.12673 0.27444 0.00000
43 6D+2 0.00000 0.17933 -0.05148 -0.18614 0.18614
44 6D-2 -0.24871 -0.04860 -0.16929 -0.27444 -0.27444
45 3 H 1S 0.09774 0.00000 0.00000 0.00000 0.00000
46 2S -0.15769 0.00000 0.00000 0.00000 0.00000
47 3S -0.31003 0.00000 0.00000 0.00000 0.00000
48 4PX 0.26487 -0.32637 0.33816 -0.27855 0.00000
49 4PY 0.26487 0.45604 0.11357 0.00000 -0.27855
50 4PZ 0.39901 0.12967 0.45172 -0.27855 -0.27855
51 5PX -0.21003 0.49180 -0.50956 0.36436 0.00000
52 5PY -0.21003 -0.68720 -0.17113 0.00000 0.36436
53 5PZ -0.42409 -0.19539 -0.68070 0.36436 0.36436
54 6D 0 -0.09514 0.05148 0.17933 -0.32240 -0.32240
55 6D+1 -0.09567 -0.17091 -0.04256 0.00000 0.27444
56 6D-1 -0.09567 0.12231 -0.12673 0.27444 0.00000
57 6D+2 0.00000 0.17933 -0.05148 0.18614 -0.18614
58 6D-2 -0.24871 -0.04860 -0.16929 0.27444 0.27444
59 4 H 1S -0.09774 0.00000 0.00000 0.00000 0.00000
60 2S 0.15769 0.00000 0.00000 0.00000 0.00000
61 3S 0.31003 0.00000 0.00000 0.00000 0.00000
62 4PX 0.26487 0.32637 -0.33816 0.27855 0.00000
63 4PY -0.26487 0.45604 0.11357 0.00000 0.27855
64 4PZ 0.39901 -0.12967 -0.45172 0.27855 -0.27855
65 5PX -0.21003 -0.49180 0.50956 -0.36436 0.00000
66 5PY 0.21003 -0.68720 -0.17113 0.00000 -0.36436
67 5PZ -0.42409 0.19539 0.68070 -0.36436 0.36436
68 6D 0 0.09514 0.05148 0.17933 -0.32240 0.32240
69 6D+1 0.09567 -0.17091 -0.04256 0.00000 -0.27444
70 6D-1 -0.09567 -0.12231 0.12673 -0.27444 0.00000
71 6D+2 0.00000 0.17933 -0.05148 0.18614 0.18614
72 6D-2 -0.24871 0.04860 0.16929 -0.27444 0.27444
73 5 H 1S -0.09774 0.00000 0.00000 0.00000 0.00000
74 2S 0.15769 0.00000 0.00000 0.00000 0.00000
75 3S 0.31003 0.00000 0.00000 0.00000 0.00000
76 4PX -0.26487 -0.32637 0.33816 0.27855 0.00000
77 4PY 0.26487 -0.45604 -0.11357 0.00000 0.27855
78 4PZ 0.39901 -0.12967 -0.45172 -0.27855 0.27855
79 5PX 0.21003 0.49180 -0.50956 -0.36436 0.00000
80 5PY -0.21003 0.68720 0.17113 0.00000 -0.36436
81 5PZ -0.42409 0.19539 0.68070 0.36436 -0.36436
82 6D 0 0.09514 0.05148 0.17933 0.32240 -0.32240
83 6D+1 -0.09567 0.17091 0.04256 0.00000 -0.27444
84 6D-1 0.09567 0.12231 -0.12673 -0.27444 0.00000
85 6D+2 0.00000 0.17933 -0.05148 -0.18614 -0.18614
86 6D-2 -0.24871 0.04860 0.16929 0.27444 -0.27444
66 67 68 69 70
(T1)--V (T2)--V (T2)--V (T2)--V (A1)--V
Eigenvalues -- 4.38169 4.52933 4.52933 4.52933 4.82755
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.41567
2 2S 0.00000 0.00000 0.00000 0.00000 0.06839
3 3S 0.00000 0.00000 0.00000 0.00000 -0.76453
4 4S 0.00000 0.00000 0.00000 0.00000 1.11978
5 5PX 0.00000 0.20897 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.20897 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.20897 0.00000
8 6PX 0.00000 0.63078 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.63078 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.63078 0.00000
11 7PX 0.00000 0.46000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.46000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.46000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.08923 0.00000 0.00000
16 8D-1 0.00000 -0.08923 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 -0.08923 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 -0.56976 0.00000 0.00000
21 9D-1 0.00000 -0.56976 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 -0.56976 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.46796 0.00000
25 10F+1 0.00000 0.28657 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.28657 0.00000 0.00000
27 10F+2 0.28772 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.84733
29 10F+3 0.00000 -0.36995 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.36995 0.00000 0.00000
31 2 H 1S 0.00000 -0.00577 -0.00577 -0.00577 0.43656
32 2S 0.00000 -0.09859 -0.09859 -0.09859 -0.21341
33 3S 0.00000 -0.22065 -0.22065 -0.22065 -0.20851
34 4PX 0.27855 0.20588 -0.16510 -0.16510 -0.42602
35 4PY -0.27855 -0.16510 0.20588 -0.16510 -0.42602
36 4PZ 0.00000 -0.16510 -0.16510 0.20588 -0.42602
37 5PX -0.36436 -0.24147 0.31000 0.31000 0.21405
38 5PY 0.36436 0.31000 -0.24147 0.31000 0.21405
39 5PZ 0.00000 0.31000 0.31000 -0.24147 0.21405
40 6D 0 0.00000 -0.23467 -0.23467 0.46935 0.00000
41 6D+1 0.27444 -0.18553 0.06952 -0.18553 0.15592
42 6D-1 -0.27444 0.06952 -0.18553 -0.18553 0.15592
43 6D+2 0.37227 0.40647 -0.40647 0.00000 0.00000
44 6D-2 0.00000 -0.18553 -0.18553 0.06952 0.15592
45 3 H 1S 0.00000 0.00577 0.00577 -0.00577 0.43656
46 2S 0.00000 0.09859 0.09859 -0.09859 -0.21341
47 3S 0.00000 0.22065 0.22065 -0.22065 -0.20851
48 4PX -0.27855 0.20588 -0.16510 0.16510 0.42602
49 4PY 0.27855 -0.16510 0.20588 0.16510 0.42602
50 4PZ 0.00000 0.16510 0.16510 0.20588 -0.42602
51 5PX 0.36436 -0.24147 0.31000 -0.31000 -0.21405
52 5PY -0.36436 0.31000 -0.24147 -0.31000 -0.21405
53 5PZ 0.00000 -0.31000 -0.31000 -0.24147 0.21405
54 6D 0 0.00000 0.23467 0.23467 0.46935 0.00000
55 6D+1 -0.27444 -0.18553 0.06952 0.18553 -0.15592
56 6D-1 0.27444 0.06952 -0.18553 0.18553 -0.15592
57 6D+2 0.37227 -0.40647 0.40647 0.00000 0.00000
58 6D-2 0.00000 0.18553 0.18553 0.06952 0.15592
59 4 H 1S 0.00000 -0.00577 0.00577 0.00577 0.43656
60 2S 0.00000 -0.09859 0.09859 0.09859 -0.21341
61 3S 0.00000 -0.22065 0.22065 0.22065 -0.20851
62 4PX -0.27855 0.20588 0.16510 0.16510 -0.42602
63 4PY -0.27855 0.16510 0.20588 -0.16510 0.42602
64 4PZ 0.00000 0.16510 -0.16510 0.20588 0.42602
65 5PX 0.36436 -0.24147 -0.31000 -0.31000 0.21405
66 5PY 0.36436 -0.31000 -0.24147 0.31000 -0.21405
67 5PZ 0.00000 -0.31000 0.31000 -0.24147 -0.21405
68 6D 0 0.00000 -0.23467 0.23467 -0.46935 0.00000
69 6D+1 0.27444 0.18553 0.06952 -0.18553 -0.15592
70 6D-1 0.27444 0.06952 0.18553 0.18553 0.15592
71 6D+2 -0.37227 0.40647 0.40647 0.00000 0.00000
72 6D-2 0.00000 0.18553 -0.18553 0.06952 -0.15592
73 5 H 1S 0.00000 0.00577 -0.00577 0.00577 0.43656
74 2S 0.00000 0.09859 -0.09859 0.09859 -0.21341
75 3S 0.00000 0.22065 -0.22065 0.22065 -0.20851
76 4PX 0.27855 0.20588 0.16510 -0.16510 0.42602
77 4PY 0.27855 0.16510 0.20588 0.16510 -0.42602
78 4PZ 0.00000 -0.16510 0.16510 0.20588 0.42602
79 5PX -0.36436 -0.24147 -0.31000 0.31000 -0.21405
80 5PY -0.36436 -0.31000 -0.24147 -0.31000 0.21405
81 5PZ 0.00000 0.31000 -0.31000 -0.24147 -0.21405
82 6D 0 0.00000 0.23467 -0.23467 -0.46935 0.00000
83 6D+1 -0.27444 0.18553 0.06952 0.18553 0.15592
84 6D-1 -0.27444 0.06952 0.18553 -0.18553 -0.15592
85 6D+2 -0.37227 -0.40647 -0.40647 0.00000 0.00000
86 6D-2 0.00000 -0.18553 0.18553 0.06952 -0.15592
71 72 73 74 75
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 5.04896 5.04896 5.04896 5.48157 5.48157
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.75113 0.00000 0.00000 0.00000
6 5PY -0.75113 0.00000 0.00000 0.31227 0.00000
7 5PZ 0.00000 0.00000 -0.75113 0.00000 0.31227
8 6PX 0.00000 2.50618 0.00000 0.00000 0.00000
9 6PY 2.50618 0.00000 0.00000 3.70976 0.00000
10 6PZ 0.00000 0.00000 2.50618 0.00000 3.70976
11 7PX 0.00000 0.42778 0.00000 0.00000 0.00000
12 7PY 0.42778 0.00000 0.00000 0.60665 0.00000
13 7PZ 0.00000 0.00000 0.42778 0.00000 0.60665
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.30823 0.00000 0.00000 0.23983 0.00000
16 8D-1 0.00000 -0.30823 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 -0.30823 0.00000 0.23983
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.49281 0.00000 0.00000 0.18227 0.00000
21 9D-1 0.00000 0.49281 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 0.49281 0.00000 0.18227
24 10F 0 0.00000 0.00000 0.14270 0.00000 0.85352
25 10F+1 0.00000 -0.08739 0.00000 0.00000 0.00000
26 10F-1 -0.08739 0.00000 0.00000 -0.52267 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 0.11281 0.00000 0.00000 0.00000
30 10F-3 -0.11281 0.00000 0.00000 -0.67477 0.00000
31 2 H 1S -0.21138 -0.21138 -0.21138 0.47681 0.47681
32 2S -0.70870 -0.70870 -0.70870 -2.20541 -2.20541
33 3S 0.05519 0.05519 0.05519 -0.18599 -0.18599
34 4PX 0.20035 0.19720 0.20035 0.08436 0.08436
35 4PY 0.19720 0.20035 0.20035 -0.24234 0.08436
36 4PZ 0.20035 0.20035 0.19720 0.08436 -0.24234
37 5PX 0.13905 -0.41811 0.13905 0.93194 0.93194
38 5PY -0.41811 0.13905 0.13905 0.57280 0.93194
39 5PZ 0.13905 0.13905 -0.41811 0.93194 0.57280
40 6D 0 -0.18667 -0.18667 0.37333 -0.13353 0.26706
41 6D+1 -0.15796 0.33067 0.33067 -0.60257 -0.20562
42 6D-1 0.33067 -0.15796 0.33067 -0.20562 -0.20562
43 6D+2 -0.32332 0.32332 0.00000 -0.23128 0.00000
44 6D-2 0.33067 0.33067 -0.15796 -0.20562 -0.60257
45 3 H 1S 0.21138 0.21138 -0.21138 -0.47681 0.47681
46 2S 0.70870 0.70870 -0.70870 2.20541 -2.20541
47 3S -0.05519 -0.05519 0.05519 0.18599 -0.18599
48 4PX 0.20035 0.19720 -0.20035 0.08436 -0.08436
49 4PY 0.19720 0.20035 -0.20035 -0.24234 -0.08436
50 4PZ -0.20035 -0.20035 0.19720 -0.08436 -0.24234
51 5PX 0.13905 -0.41811 -0.13905 0.93194 -0.93194
52 5PY -0.41811 0.13905 -0.13905 0.57280 -0.93194
53 5PZ -0.13905 -0.13905 -0.41811 -0.93194 0.57280
54 6D 0 0.18667 0.18667 0.37333 0.13353 0.26706
55 6D+1 -0.15796 0.33067 -0.33067 -0.60257 0.20562
56 6D-1 0.33067 -0.15796 -0.33067 -0.20562 0.20562
57 6D+2 0.32332 -0.32332 0.00000 0.23128 0.00000
58 6D-2 -0.33067 -0.33067 -0.15796 0.20562 -0.60257
59 4 H 1S 0.21138 -0.21138 0.21138 -0.47681 -0.47681
60 2S 0.70870 -0.70870 0.70870 2.20541 2.20541
61 3S -0.05519 0.05519 -0.05519 0.18599 0.18599
62 4PX -0.20035 0.19720 -0.20035 -0.08436 -0.08436
63 4PY 0.19720 -0.20035 0.20035 -0.24234 0.08436
64 4PZ 0.20035 -0.20035 0.19720 0.08436 -0.24234
65 5PX -0.13905 -0.41811 -0.13905 -0.93194 -0.93194
66 5PY -0.41811 -0.13905 0.13905 0.57280 0.93194
67 5PZ 0.13905 -0.13905 -0.41811 0.93194 0.57280
68 6D 0 0.18667 -0.18667 -0.37333 0.13353 -0.26706
69 6D+1 -0.15796 -0.33067 0.33067 -0.60257 -0.20562
70 6D-1 -0.33067 -0.15796 -0.33067 0.20562 0.20562
71 6D+2 0.32332 0.32332 0.00000 0.23128 0.00000
72 6D-2 0.33067 -0.33067 -0.15796 -0.20562 -0.60257
73 5 H 1S -0.21138 0.21138 0.21138 0.47681 -0.47681
74 2S -0.70870 0.70870 0.70870 -2.20541 2.20541
75 3S 0.05519 -0.05519 -0.05519 -0.18599 0.18599
76 4PX -0.20035 0.19720 0.20035 -0.08436 0.08436
77 4PY 0.19720 -0.20035 -0.20035 -0.24234 -0.08436
78 4PZ -0.20035 0.20035 0.19720 -0.08436 -0.24234
79 5PX -0.13905 -0.41811 0.13905 -0.93194 0.93194
80 5PY -0.41811 -0.13905 -0.13905 0.57280 -0.93194
81 5PZ -0.13905 0.13905 -0.41811 -0.93194 0.57280
82 6D 0 -0.18667 0.18667 -0.37333 -0.13353 -0.26706
83 6D+1 -0.15796 -0.33067 -0.33067 -0.60257 0.20562
84 6D-1 -0.33067 -0.15796 0.33067 0.20562 -0.20562
85 6D+2 -0.32332 -0.32332 0.00000 -0.23128 0.00000
86 6D-2 -0.33067 0.33067 -0.15796 0.20562 -0.60257
76 77 78 79 80
(T2)--V (T1)--V (T1)--V (T1)--V (A1)--V
Eigenvalues -- 5.48157 5.50278 5.50278 5.50278 5.55845
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01045
2 2S 0.00000 0.00000 0.00000 0.00000 1.77254
3 3S 0.00000 0.00000 0.00000 0.00000 1.47140
4 4S 0.00000 0.00000 0.00000 0.00000 2.47164
5 5PX 0.31227 0.00000 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 0.00000 0.00000
8 6PX 3.70976 0.00000 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 0.00000 0.00000
11 7PX 0.60665 0.00000 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 0.00000 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 0.23983 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 0.18227 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 -0.52267 0.00000 1.35649 0.00000 0.00000
26 10F-1 0.00000 1.35649 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 1.71584 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.89471
29 10F+3 0.67477 0.00000 1.05073 0.00000 0.00000
30 10F-3 0.00000 -1.05073 0.00000 0.00000 0.00000
31 2 H 1S 0.47681 0.00000 0.00000 0.00000 0.65434
32 2S -2.20541 0.00000 0.00000 0.00000 -1.39886
33 3S -0.18599 0.00000 0.00000 0.00000 -0.30362
34 4PX -0.24234 0.37163 0.00000 -0.37163 -0.15650
35 4PY 0.08436 0.00000 0.37163 0.37163 -0.15650
36 4PZ 0.08436 -0.37163 -0.37163 0.00000 -0.15650
37 5PX 0.57280 0.16603 0.00000 -0.16603 0.54728
38 5PY 0.93194 0.00000 0.16603 0.16603 0.54728
39 5PZ 0.93194 -0.16603 -0.16603 0.00000 0.54728
40 6D 0 -0.13353 0.56008 0.56008 0.00000 0.00000
41 6D+1 -0.20562 0.00000 0.13374 0.13374 -0.32193
42 6D-1 -0.60257 0.13374 0.00000 -0.13374 -0.32193
43 6D+2 0.23128 -0.32336 0.32336 0.64673 0.00000
44 6D-2 -0.20562 -0.13374 -0.13374 0.00000 -0.32193
45 3 H 1S -0.47681 0.00000 0.00000 0.00000 0.65434
46 2S 2.20541 0.00000 0.00000 0.00000 -1.39886
47 3S 0.18599 0.00000 0.00000 0.00000 -0.30362
48 4PX -0.24234 0.37163 0.00000 0.37163 0.15650
49 4PY 0.08436 0.00000 0.37163 -0.37163 0.15650
50 4PZ -0.08436 0.37163 0.37163 0.00000 -0.15650
51 5PX 0.57280 0.16603 0.00000 0.16603 -0.54728
52 5PY 0.93194 0.00000 0.16603 -0.16603 -0.54728
53 5PZ -0.93194 0.16603 0.16603 0.00000 0.54728
54 6D 0 0.13353 -0.56008 -0.56008 0.00000 0.00000
55 6D+1 -0.20562 0.00000 0.13374 -0.13374 0.32193
56 6D-1 -0.60257 0.13374 0.00000 0.13374 0.32193
57 6D+2 -0.23128 0.32336 -0.32336 0.64673 0.00000
58 6D-2 0.20562 0.13374 0.13374 0.00000 -0.32193
59 4 H 1S 0.47681 0.00000 0.00000 0.00000 0.65434
60 2S -2.20541 0.00000 0.00000 0.00000 -1.39886
61 3S -0.18599 0.00000 0.00000 0.00000 -0.30362
62 4PX -0.24234 -0.37163 0.00000 0.37163 -0.15650
63 4PY -0.08436 0.00000 -0.37163 0.37163 0.15650
64 4PZ -0.08436 -0.37163 0.37163 0.00000 0.15650
65 5PX 0.57280 -0.16603 0.00000 0.16603 0.54728
66 5PY -0.93194 0.00000 -0.16603 0.16603 -0.54728
67 5PZ -0.93194 -0.16603 0.16603 0.00000 -0.54728
68 6D 0 -0.13353 -0.56008 0.56008 0.00000 0.00000
69 6D+1 0.20562 0.00000 -0.13374 0.13374 0.32193
70 6D-1 -0.60257 -0.13374 0.00000 0.13374 -0.32193
71 6D+2 0.23128 0.32336 0.32336 -0.64673 0.00000
72 6D-2 0.20562 -0.13374 0.13374 0.00000 0.32193
73 5 H 1S -0.47681 0.00000 0.00000 0.00000 0.65434
74 2S 2.20541 0.00000 0.00000 0.00000 -1.39886
75 3S 0.18599 0.00000 0.00000 0.00000 -0.30362
76 4PX -0.24234 -0.37163 0.00000 -0.37163 0.15650
77 4PY -0.08436 0.00000 -0.37163 -0.37163 -0.15650
78 4PZ 0.08436 0.37163 -0.37163 0.00000 0.15650
79 5PX 0.57280 -0.16603 0.00000 -0.16603 -0.54728
80 5PY -0.93194 0.00000 -0.16603 -0.16603 0.54728
81 5PZ 0.93194 0.16603 -0.16603 0.00000 -0.54728
82 6D 0 0.13353 0.56008 -0.56008 0.00000 0.00000
83 6D+1 0.20562 0.00000 -0.13374 -0.13374 -0.32193
84 6D-1 -0.60257 -0.13374 0.00000 -0.13374 0.32193
85 6D+2 -0.23128 -0.32336 -0.32336 -0.64673 0.00000
86 6D-2 -0.20562 0.13374 -0.13374 0.00000 0.32193
81 82 83 84 85
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 5.62904 5.62904 6.20876 6.20876 6.20876
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.03399 0.00000
6 5PY 0.00000 0.00000 0.03399 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.03399
8 6PX 0.00000 0.00000 0.00000 4.79706 0.00000
9 6PY 0.00000 0.00000 4.79706 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 4.79706
11 7PX 0.00000 0.00000 0.00000 0.79000 0.00000
12 7PY 0.00000 0.00000 0.79000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.79000
14 8D 0 0.57443 0.61552 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 1.60083 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 1.60083 0.00000
17 8D+2 0.61552 -0.57443 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.60083
19 9D 0 1.37923 1.47789 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 1.92109 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.92109 0.00000
22 9D+2 1.47789 -1.37923 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.92109
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.90518
25 10F+1 0.00000 0.00000 0.00000 0.55431 0.00000
26 10F-1 0.00000 0.00000 0.55431 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 -0.71561 0.00000
30 10F-3 0.00000 0.00000 0.71561 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.28312 -0.28312 -0.28312
32 2S 0.00000 0.00000 -3.04521 -3.04521 -3.04521
33 3S 0.00000 0.00000 -0.09002 -0.09002 -0.09002
34 4PX -0.03868 0.12669 0.37014 0.52506 0.37014
35 4PY 0.12906 -0.02985 0.52506 0.37014 0.37014
36 4PZ -0.09038 -0.09684 0.37014 0.37014 0.52506
37 5PX -0.20713 0.67843 0.76406 0.80852 0.76406
38 5PY 0.69110 -0.15984 0.80852 0.76406 0.76406
39 5PZ -0.48397 -0.51859 0.76406 0.76406 0.80852
40 6D 0 0.32203 0.34506 0.06599 0.06599 -0.13198
41 6D+1 0.47974 -0.11095 -0.22773 -0.39047 -0.39047
42 6D-1 -0.14378 0.47094 -0.39047 -0.22773 -0.39047
43 6D+2 0.34506 -0.32203 0.11430 -0.11430 0.00000
44 6D-2 -0.33596 -0.35999 -0.39047 -0.39047 -0.22773
45 3 H 1S 0.00000 0.00000 0.28312 0.28312 -0.28312
46 2S 0.00000 0.00000 3.04521 3.04521 -3.04521
47 3S 0.00000 0.00000 0.09002 0.09002 -0.09002
48 4PX 0.03868 -0.12669 0.37014 0.52506 -0.37014
49 4PY -0.12906 0.02985 0.52506 0.37014 -0.37014
50 4PZ -0.09038 -0.09684 -0.37014 -0.37014 0.52506
51 5PX 0.20713 -0.67843 0.76406 0.80852 -0.76406
52 5PY -0.69110 0.15984 0.80852 0.76406 -0.76406
53 5PZ -0.48397 -0.51859 -0.76406 -0.76406 0.80852
54 6D 0 0.32203 0.34506 -0.06599 -0.06599 -0.13198
55 6D+1 -0.47974 0.11095 -0.22773 -0.39047 0.39047
56 6D-1 0.14378 -0.47094 -0.39047 -0.22773 0.39047
57 6D+2 0.34506 -0.32203 -0.11430 0.11430 0.00000
58 6D-2 -0.33596 -0.35999 0.39047 0.39047 -0.22773
59 4 H 1S 0.00000 0.00000 0.28312 -0.28312 0.28312
60 2S 0.00000 0.00000 3.04521 -3.04521 3.04521
61 3S 0.00000 0.00000 0.09002 -0.09002 0.09002
62 4PX -0.03868 0.12669 -0.37014 0.52506 -0.37014
63 4PY -0.12906 0.02985 0.52506 -0.37014 0.37014
64 4PZ 0.09038 0.09684 0.37014 -0.37014 0.52506
65 5PX -0.20713 0.67843 -0.76406 0.80852 -0.76406
66 5PY -0.69110 0.15984 0.80852 -0.76406 0.76406
67 5PZ 0.48397 0.51859 0.76406 -0.76406 0.80852
68 6D 0 0.32203 0.34506 -0.06599 0.06599 0.13198
69 6D+1 -0.47974 0.11095 -0.22773 0.39047 -0.39047
70 6D-1 -0.14378 0.47094 0.39047 -0.22773 0.39047
71 6D+2 0.34506 -0.32203 -0.11430 -0.11430 0.00000
72 6D-2 0.33596 0.35999 -0.39047 0.39047 -0.22773
73 5 H 1S 0.00000 0.00000 -0.28312 0.28312 0.28312
74 2S 0.00000 0.00000 -3.04521 3.04521 3.04521
75 3S 0.00000 0.00000 -0.09002 0.09002 0.09002
76 4PX 0.03868 -0.12669 -0.37014 0.52506 0.37014
77 4PY 0.12906 -0.02985 0.52506 -0.37014 -0.37014
78 4PZ 0.09038 0.09684 -0.37014 0.37014 0.52506
79 5PX 0.20713 -0.67843 -0.76406 0.80852 0.76406
80 5PY 0.69110 -0.15984 0.80852 -0.76406 -0.76406
81 5PZ 0.48397 0.51859 -0.76406 0.76406 0.80852
82 6D 0 0.32203 0.34506 0.06599 -0.06599 0.13198
83 6D+1 0.47974 -0.11095 -0.22773 0.39047 0.39047
84 6D-1 0.14378 -0.47094 0.39047 -0.22773 -0.39047
85 6D+2 0.34506 -0.32203 0.11430 0.11430 0.00000
86 6D-2 0.33596 0.35999 0.39047 -0.39047 -0.22773
86
(A1)--V
Eigenvalues -- 14.43107
1 1 C 1S 2.47286
2 2S 12.68014
3 3S -2.69249
4 4S 6.68991
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.00000
8 6PX 0.00000
9 6PY 0.00000
10 6PZ 0.00000
11 7PX 0.00000
12 7PY 0.00000
13 7PZ 0.00000
14 8D 0 0.00000
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 0.00000
18 8D-2 0.00000
19 9D 0 0.00000
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 0.00000
23 9D-2 0.00000
24 10F 0 0.00000
25 10F+1 0.00000
26 10F-1 0.00000
27 10F+2 0.00000
28 10F-2 1.33104
29 10F+3 0.00000
30 10F-3 0.00000
31 2 H 1S -0.11602
32 2S -4.53649
33 3S -0.69509
34 4PX 0.32519
35 4PY 0.32519
36 4PZ 0.32519
37 5PX 1.32663
38 5PY 1.32663
39 5PZ 1.32663
40 6D 0 0.00000
41 6D+1 -0.34109
42 6D-1 -0.34109
43 6D+2 0.00000
44 6D-2 -0.34109
45 3 H 1S -0.11602
46 2S -4.53649
47 3S -0.69509
48 4PX -0.32519
49 4PY -0.32519
50 4PZ 0.32519
51 5PX -1.32663
52 5PY -1.32663
53 5PZ 1.32663
54 6D 0 0.00000
55 6D+1 0.34109
56 6D-1 0.34109
57 6D+2 0.00000
58 6D-2 -0.34109
59 4 H 1S -0.11602
60 2S -4.53649
61 3S -0.69509
62 4PX 0.32519
63 4PY -0.32519
64 4PZ -0.32519
65 5PX 1.32663
66 5PY -1.32663
67 5PZ -1.32663
68 6D 0 0.00000
69 6D+1 0.34109
70 6D-1 -0.34109
71 6D+2 0.00000
72 6D-2 0.34109
73 5 H 1S -0.11602
74 2S -4.53649
75 3S -0.69509
76 4PX -0.32519
77 4PY 0.32519
78 4PZ -0.32519
79 5PX -1.32663
80 5PY 1.32663
81 5PZ -1.32663
82 6D 0 0.00000
83 6D+1 -0.34109
84 6D-1 0.34109
85 6D+2 0.00000
86 6D-2 0.34109
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98951
2 2S -0.08351 0.18828
3 3S 0.02463 0.03833 0.00962
4 4S -0.02908 0.08523 0.01773 0.03866
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05515
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 0.06704
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 0.03243
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 0.00420
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 0.00477
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 0.00009
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 -0.00080 0.00413 0.00089 0.00188 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00011
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01440 0.03549 0.00728 0.01608 0.02361
32 2S -0.01664 0.03908 0.00799 0.01770 0.03780
33 3S -0.00293 0.00538 0.00107 0.00243 0.01697
34 4PX 0.00099 -0.00196 -0.00039 -0.00088 -0.00039
35 4PY 0.00099 -0.00196 -0.00039 -0.00088 -0.00151
36 4PZ 0.00099 -0.00196 -0.00039 -0.00088 -0.00151
37 5PX 0.00042 -0.00059 -0.00011 -0.00027 0.00023
38 5PY 0.00042 -0.00059 -0.00011 -0.00027 -0.00230
39 5PZ 0.00042 -0.00059 -0.00011 -0.00027 -0.00230
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00015
41 6D+1 -0.00026 0.00026 0.00005 0.00011 0.00025
42 6D-1 -0.00026 0.00026 0.00005 0.00011 0.00054
43 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
44 6D-2 -0.00026 0.00026 0.00005 0.00011 0.00025
45 3 H 1S -0.01440 0.03549 0.00728 0.01608 -0.02361
46 2S -0.01664 0.03908 0.00799 0.01770 -0.03780
47 3S -0.00293 0.00538 0.00107 0.00243 -0.01697
48 4PX -0.00099 0.00196 0.00039 0.00088 -0.00039
49 4PY -0.00099 0.00196 0.00039 0.00088 -0.00151
50 4PZ 0.00099 -0.00196 -0.00039 -0.00088 0.00151
51 5PX -0.00042 0.00059 0.00011 0.00027 0.00023
52 5PY -0.00042 0.00059 0.00011 0.00027 -0.00230
53 5PZ 0.00042 -0.00059 -0.00011 -0.00027 0.00230
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
55 6D+1 0.00026 -0.00026 -0.00005 -0.00011 0.00025
56 6D-1 0.00026 -0.00026 -0.00005 -0.00011 0.00054
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00026
58 6D-2 -0.00026 0.00026 0.00005 0.00011 -0.00025
59 4 H 1S -0.01440 0.03549 0.00728 0.01608 0.02361
60 2S -0.01664 0.03908 0.00799 0.01770 0.03780
61 3S -0.00293 0.00538 0.00107 0.00243 0.01697
62 4PX 0.00099 -0.00196 -0.00039 -0.00088 -0.00039
63 4PY -0.00099 0.00196 0.00039 0.00088 0.00151
64 4PZ -0.00099 0.00196 0.00039 0.00088 0.00151
65 5PX 0.00042 -0.00059 -0.00011 -0.00027 0.00023
66 5PY -0.00042 0.00059 0.00011 0.00027 0.00230
67 5PZ -0.00042 0.00059 0.00011 0.00027 0.00230
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00015
69 6D+1 0.00026 -0.00026 -0.00005 -0.00011 -0.00025
70 6D-1 -0.00026 0.00026 0.00005 0.00011 0.00054
71 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
72 6D-2 0.00026 -0.00026 -0.00005 -0.00011 -0.00025
73 5 H 1S -0.01440 0.03549 0.00728 0.01608 -0.02361
74 2S -0.01664 0.03908 0.00799 0.01770 -0.03780
75 3S -0.00293 0.00538 0.00107 0.00243 -0.01697
76 4PX -0.00099 0.00196 0.00039 0.00088 -0.00039
77 4PY 0.00099 -0.00196 -0.00039 -0.00088 0.00151
78 4PZ -0.00099 0.00196 0.00039 0.00088 -0.00151
79 5PX -0.00042 0.00059 0.00011 0.00027 0.00023
80 5PY 0.00042 -0.00059 -0.00011 -0.00027 0.00230
81 5PZ -0.00042 0.00059 0.00011 0.00027 -0.00230
82 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
83 6D+1 -0.00026 0.00026 0.00005 0.00011 -0.00025
84 6D-1 0.00026 -0.00026 -0.00005 -0.00011 0.00054
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00026
86 6D-2 0.00026 -0.00026 -0.00005 -0.00011 0.00025
6 7 8 9 10
6 5PY 0.05515
7 5PZ 0.00000 0.05515
8 6PX 0.00000 0.00000 0.08149
9 6PY 0.06704 0.00000 0.00000 0.08149
10 6PZ 0.00000 0.06704 0.00000 0.00000 0.08149
11 7PX 0.00000 0.00000 0.03942 0.00000 0.00000
12 7PY 0.03243 0.00000 0.00000 0.03942 0.00000
13 7PZ 0.00000 0.03243 0.00000 0.00000 0.03942
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00420 0.00000 0.00000 0.00510 0.00000
16 8D-1 0.00000 0.00000 0.00510 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00420 0.00000 0.00000 0.00510
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00477 0.00000 0.00000 0.00580 0.00000
21 9D-1 0.00000 0.00000 0.00580 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00477 0.00000 0.00000 0.00580
24 10F 0 0.00000 -0.00014 0.00000 0.00000 -0.00017
25 10F+1 0.00000 0.00000 0.00011 0.00000 0.00000
26 10F-1 0.00009 0.00000 0.00000 0.00011 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 -0.00014 0.00000 0.00000
30 10F-3 0.00011 0.00000 0.00000 0.00014 0.00000
31 2 H 1S 0.02361 0.02361 0.02870 0.02870 0.02870
32 2S 0.03780 0.03780 0.04595 0.04595 0.04595
33 3S 0.01697 0.01697 0.02063 0.02063 0.02063
34 4PX -0.00151 -0.00151 -0.00047 -0.00183 -0.00183
35 4PY -0.00039 -0.00151 -0.00183 -0.00047 -0.00183
36 4PZ -0.00151 -0.00039 -0.00183 -0.00183 -0.00047
37 5PX -0.00230 -0.00230 0.00028 -0.00279 -0.00279
38 5PY 0.00023 -0.00230 -0.00279 0.00028 -0.00279
39 5PZ -0.00230 0.00023 -0.00279 -0.00279 0.00028
40 6D 0 0.00015 -0.00030 0.00018 0.00018 -0.00036
41 6D+1 0.00054 0.00025 0.00030 0.00065 0.00030
42 6D-1 0.00025 0.00025 0.00065 0.00030 0.00030
43 6D+2 0.00026 0.00000 -0.00031 0.00031 0.00000
44 6D-2 0.00025 0.00054 0.00030 0.00030 0.00065
45 3 H 1S -0.02361 0.02361 -0.02870 -0.02870 0.02870
46 2S -0.03780 0.03780 -0.04595 -0.04595 0.04595
47 3S -0.01697 0.01697 -0.02063 -0.02063 0.02063
48 4PX -0.00151 0.00151 -0.00047 -0.00183 0.00183
49 4PY -0.00039 0.00151 -0.00183 -0.00047 0.00183
50 4PZ 0.00151 -0.00039 0.00183 0.00183 -0.00047
51 5PX -0.00230 0.00230 0.00028 -0.00279 0.00279
52 5PY 0.00023 0.00230 -0.00279 0.00028 0.00279
53 5PZ 0.00230 0.00023 0.00279 0.00279 0.00028
54 6D 0 -0.00015 -0.00030 -0.00018 -0.00018 -0.00036
55 6D+1 0.00054 -0.00025 0.00030 0.00065 -0.00030
56 6D-1 0.00025 -0.00025 0.00065 0.00030 -0.00030
57 6D+2 -0.00026 0.00000 0.00031 -0.00031 0.00000
58 6D-2 -0.00025 0.00054 -0.00030 -0.00030 0.00065
59 4 H 1S -0.02361 -0.02361 0.02870 -0.02870 -0.02870
60 2S -0.03780 -0.03780 0.04595 -0.04595 -0.04595
61 3S -0.01697 -0.01697 0.02063 -0.02063 -0.02063
62 4PX 0.00151 0.00151 -0.00047 0.00183 0.00183
63 4PY -0.00039 -0.00151 0.00183 -0.00047 -0.00183
64 4PZ -0.00151 -0.00039 0.00183 -0.00183 -0.00047
65 5PX 0.00230 0.00230 0.00028 0.00279 0.00279
66 5PY 0.00023 -0.00230 0.00279 0.00028 -0.00279
67 5PZ -0.00230 0.00023 0.00279 -0.00279 0.00028
68 6D 0 -0.00015 0.00030 0.00018 -0.00018 0.00036
69 6D+1 0.00054 0.00025 -0.00030 0.00065 0.00030
70 6D-1 -0.00025 -0.00025 0.00065 -0.00030 -0.00030
71 6D+2 -0.00026 0.00000 -0.00031 -0.00031 0.00000
72 6D-2 0.00025 0.00054 -0.00030 0.00030 0.00065
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76 4PX 0.00020 0.00014 -0.00006 -0.00002 0.00002
77 4PY 0.00076 0.00140 0.00075 -0.00002 -0.00006
78 4PZ 0.00020 0.00014 -0.00006 -0.00004 0.00002
79 5PX 0.00021 0.00028 0.00009 -0.00001 0.00003
80 5PY 0.00196 0.00319 0.00147 -0.00008 -0.00012
81 5PZ 0.00021 0.00028 0.00009 -0.00006 0.00003
82 6D 0 0.00013 0.00020 0.00009 -0.00001 -0.00001
83 6D+1 0.00007 0.00008 0.00002 -0.00001 0.00001
84 6D-1 0.00018 0.00031 0.00016 0.00000 -0.00002
85 6D+2 0.00022 0.00035 0.00016 -0.00001 -0.00001
86 6D-2 0.00018 0.00031 0.00016 -0.00001 -0.00002
36 37 38 39 40
36 4PZ 0.00011
37 5PX 0.00008 0.00019
38 5PY 0.00008 0.00008 0.00019
39 5PZ 0.00013 0.00008 0.00008 0.00019
40 6D 0 -0.00001 0.00001 0.00001 -0.00001 0.00000
41 6D+1 -0.00003 -0.00003 -0.00002 -0.00003 0.00000
42 6D-1 -0.00003 -0.00002 -0.00003 -0.00003 0.00000
43 6D+2 0.00000 -0.00001 0.00001 0.00000 0.00000
44 6D-2 -0.00002 -0.00003 -0.00003 -0.00002 0.00000
45 3 H 1S 0.00076 -0.00021 -0.00021 0.00196 -0.00025
46 2S 0.00140 -0.00028 -0.00028 0.00319 -0.00041
47 3S 0.00075 -0.00009 -0.00009 0.00147 -0.00018
48 4PX 0.00002 -0.00001 -0.00006 0.00008 -0.00001
49 4PY 0.00002 -0.00006 -0.00001 0.00008 -0.00001
50 4PZ -0.00006 -0.00003 -0.00003 -0.00012 0.00001
51 5PX 0.00003 0.00000 -0.00012 0.00009 -0.00002
52 5PY 0.00003 -0.00012 0.00000 0.00009 -0.00002
53 5PZ -0.00012 -0.00009 -0.00009 -0.00019 0.00001
54 6D 0 0.00001 0.00002 0.00002 0.00001 0.00000
55 6D+1 -0.00002 -0.00001 0.00000 -0.00003 0.00000
56 6D-1 -0.00002 0.00000 -0.00001 -0.00003 0.00000
57 6D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
58 6D-2 0.00001 -0.00001 -0.00001 0.00002 0.00000
59 4 H 1S -0.00020 0.00196 -0.00021 -0.00021 0.00013
60 2S -0.00014 0.00319 -0.00028 -0.00028 0.00020
61 3S 0.00006 0.00147 -0.00009 -0.00009 0.00009
62 4PX -0.00002 -0.00012 -0.00003 -0.00003 -0.00001
63 4PY -0.00004 0.00008 -0.00001 -0.00006 0.00001
64 4PZ -0.00002 0.00008 -0.00006 -0.00001 0.00000
65 5PX -0.00008 -0.00019 -0.00009 -0.00009 -0.00001
66 5PY -0.00006 0.00009 0.00000 -0.00012 0.00002
67 5PZ -0.00001 0.00009 -0.00012 0.00000 0.00000
68 6D 0 0.00000 -0.00001 -0.00002 0.00000 0.00000
69 6D+1 -0.00001 -0.00003 0.00000 -0.00001 0.00000
70 6D-1 -0.00001 0.00002 -0.00001 -0.00001 0.00000
71 6D+2 0.00001 0.00001 0.00001 0.00002 0.00000
72 6D-2 0.00000 -0.00003 -0.00001 0.00000 0.00000
73 5 H 1S -0.00020 -0.00021 0.00196 -0.00021 0.00013
74 2S -0.00014 -0.00028 0.00319 -0.00028 0.00020
75 3S 0.00006 -0.00009 0.00147 -0.00009 0.00009
76 4PX -0.00004 -0.00001 0.00008 -0.00006 0.00001
77 4PY -0.00002 -0.00003 -0.00012 -0.00003 -0.00001
78 4PZ -0.00002 -0.00006 0.00008 -0.00001 0.00000
79 5PX -0.00006 0.00000 0.00009 -0.00012 0.00002
80 5PY -0.00008 -0.00009 -0.00019 -0.00009 -0.00001
81 5PZ -0.00001 -0.00012 0.00009 0.00000 0.00000
82 6D 0 0.00000 -0.00002 -0.00001 0.00000 0.00000
83 6D+1 -0.00001 -0.00001 0.00002 -0.00001 0.00000
84 6D-1 -0.00001 0.00000 -0.00003 -0.00001 0.00000
85 6D+2 -0.00001 -0.00001 -0.00001 -0.00002 0.00000
86 6D-2 0.00000 -0.00001 -0.00003 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00001
42 6D-1 0.00001 0.00001
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00001 0.00001 0.00000 0.00001
45 3 H 1S -0.00018 -0.00018 0.00000 0.00007 0.03701
46 2S -0.00031 -0.00031 0.00000 0.00008 0.05591
47 3S -0.00016 -0.00016 0.00000 0.00002 0.02281
48 4PX -0.00001 0.00000 -0.00001 0.00001 0.00183
49 4PY 0.00000 -0.00001 0.00001 0.00001 0.00183
50 4PZ 0.00002 0.00002 0.00000 0.00001 -0.00183
51 5PX -0.00001 0.00000 -0.00001 0.00001 0.00198
52 5PY 0.00000 -0.00001 0.00001 0.00001 0.00198
53 5PZ 0.00003 0.00003 0.00000 0.00002 -0.00198
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00049
56 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00049
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00049
59 4 H 1S -0.00018 0.00007 -0.00022 -0.00018 -0.00341
60 2S -0.00031 0.00008 -0.00035 -0.00031 -0.00881
61 3S -0.00016 0.00002 -0.00016 -0.00016 -0.00625
62 4PX 0.00002 0.00001 0.00001 0.00002 -0.00020
63 4PY 0.00000 0.00001 -0.00001 -0.00001 -0.00076
64 4PZ -0.00001 0.00001 -0.00001 0.00000 0.00020
65 5PX 0.00003 0.00002 0.00001 0.00003 -0.00021
66 5PY 0.00000 0.00001 -0.00001 -0.00001 -0.00196
67 5PZ -0.00001 0.00001 -0.00002 0.00000 0.00021
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00013
69 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00007
70 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00018
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00022
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00018
73 5 H 1S 0.00007 -0.00018 0.00022 -0.00018 -0.00341
74 2S 0.00008 -0.00031 0.00035 -0.00031 -0.00881
75 3S 0.00002 -0.00016 0.00016 -0.00016 -0.00625
76 4PX 0.00001 0.00000 0.00001 -0.00001 -0.00076
77 4PY 0.00001 0.00002 -0.00001 0.00002 -0.00020
78 4PZ 0.00001 -0.00001 0.00001 0.00000 0.00020
79 5PX 0.00001 0.00000 0.00001 -0.00001 -0.00196
80 5PY 0.00002 0.00003 -0.00001 0.00003 -0.00021
81 5PZ 0.00001 -0.00001 0.00002 0.00000 0.00021
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00013
83 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00018
84 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00007
85 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00022
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00018
46 47 48 49 50
46 2S 0.08584
47 3S 0.03601 0.01582
48 4PX 0.00274 0.00110 0.00011
49 4PY 0.00274 0.00110 0.00008 0.00011
50 4PZ -0.00274 -0.00110 -0.00008 -0.00008 0.00011
51 5PX 0.00311 0.00136 0.00013 0.00008 -0.00008
52 5PY 0.00311 0.00136 0.00008 0.00013 -0.00008
53 5PZ -0.00311 -0.00136 -0.00008 -0.00008 0.00013
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
55 6D+1 -0.00076 -0.00032 -0.00003 -0.00002 0.00003
56 6D-1 -0.00076 -0.00032 -0.00002 -0.00003 0.00003
57 6D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
58 6D-2 0.00076 0.00032 0.00003 0.00003 -0.00002
59 4 H 1S -0.00881 -0.00625 0.00020 -0.00076 -0.00020
60 2S -0.01780 -0.01051 0.00014 -0.00140 -0.00014
61 3S -0.01051 -0.00507 -0.00006 -0.00075 0.00006
62 4PX -0.00014 0.00006 -0.00002 0.00002 0.00004
63 4PY -0.00140 -0.00075 -0.00002 -0.00006 0.00002
64 4PZ 0.00014 -0.00006 0.00004 -0.00002 -0.00002
65 5PX -0.00028 -0.00009 -0.00001 0.00003 0.00006
66 5PY -0.00319 -0.00147 -0.00008 -0.00012 0.00008
67 5PZ 0.00028 0.00009 0.00006 -0.00003 -0.00001
68 6D 0 0.00020 0.00009 0.00001 0.00001 0.00000
69 6D+1 -0.00008 -0.00002 -0.00001 0.00001 0.00001
70 6D-1 -0.00031 -0.00016 0.00000 -0.00002 0.00001
71 6D+2 0.00035 0.00016 0.00001 0.00001 -0.00001
72 6D-2 0.00031 0.00016 0.00001 0.00002 0.00000
73 5 H 1S -0.00881 -0.00625 -0.00076 0.00020 -0.00020
74 2S -0.01780 -0.01051 -0.00140 0.00014 -0.00014
75 3S -0.01051 -0.00507 -0.00075 -0.00006 0.00006
76 4PX -0.00140 -0.00075 -0.00006 -0.00002 0.00002
77 4PY -0.00014 0.00006 0.00002 -0.00002 0.00004
78 4PZ 0.00014 -0.00006 -0.00002 0.00004 -0.00002
79 5PX -0.00319 -0.00147 -0.00012 -0.00008 0.00008
80 5PY -0.00028 -0.00009 0.00003 -0.00001 0.00006
81 5PZ 0.00028 0.00009 -0.00003 0.00006 -0.00001
82 6D 0 0.00020 0.00009 0.00001 0.00001 0.00000
83 6D+1 -0.00031 -0.00016 -0.00002 0.00000 0.00001
84 6D-1 -0.00008 -0.00002 0.00001 -0.00001 0.00001
85 6D+2 -0.00035 -0.00016 -0.00001 -0.00001 0.00001
86 6D-2 0.00031 0.00016 0.00002 0.00001 0.00000
51 52 53 54 55
51 5PX 0.00019
52 5PY 0.00008 0.00019
53 5PZ -0.00008 -0.00008 0.00019
54 6D 0 -0.00001 -0.00001 -0.00001 0.00000
55 6D+1 -0.00003 -0.00002 0.00003 0.00000 0.00001
56 6D-1 -0.00002 -0.00003 0.00003 0.00000 0.00001
57 6D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
58 6D-2 0.00003 0.00003 -0.00002 0.00000 -0.00001
59 4 H 1S 0.00021 -0.00196 -0.00021 0.00013 -0.00007
60 2S 0.00028 -0.00319 -0.00028 0.00020 -0.00008
61 3S 0.00009 -0.00147 -0.00009 0.00009 -0.00002
62 4PX -0.00001 0.00008 0.00006 -0.00001 0.00001
63 4PY -0.00003 -0.00012 0.00003 0.00001 0.00001
64 4PZ 0.00006 -0.00008 -0.00001 0.00000 -0.00001
65 5PX 0.00000 0.00009 0.00012 -0.00002 0.00001
66 5PY -0.00009 -0.00019 0.00009 0.00001 0.00002
67 5PZ 0.00012 -0.00009 0.00000 0.00000 -0.00001
68 6D 0 0.00002 0.00001 0.00000 0.00000 0.00000
69 6D+1 -0.00001 0.00002 0.00001 0.00000 0.00000
70 6D-1 0.00000 -0.00003 0.00001 0.00000 0.00000
71 6D+2 0.00001 0.00001 -0.00002 0.00000 0.00000
72 6D-2 0.00001 0.00003 0.00000 0.00000 0.00000
73 5 H 1S -0.00196 0.00021 -0.00021 0.00013 0.00018
74 2S -0.00319 0.00028 -0.00028 0.00020 0.00031
75 3S -0.00147 0.00009 -0.00009 0.00009 0.00016
76 4PX -0.00012 -0.00003 0.00003 0.00001 0.00002
77 4PY 0.00008 -0.00001 0.00006 -0.00001 0.00000
78 4PZ -0.00008 0.00006 -0.00001 0.00000 0.00001
79 5PX -0.00019 -0.00009 0.00009 0.00001 0.00003
80 5PY 0.00009 0.00000 0.00012 -0.00002 0.00000
81 5PZ -0.00009 0.00012 0.00000 0.00000 0.00001
82 6D 0 0.00001 0.00002 0.00000 0.00000 0.00000
83 6D+1 -0.00003 0.00000 0.00001 0.00000 0.00000
84 6D-1 0.00002 -0.00001 0.00001 0.00000 0.00000
85 6D+2 -0.00001 -0.00001 0.00002 0.00000 0.00000
86 6D-2 0.00003 0.00001 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-1 0.00001
57 6D+2 0.00000 0.00000
58 6D-2 -0.00001 0.00000 0.00001
59 4 H 1S 0.00018 0.00022 -0.00018 0.03701
60 2S 0.00031 0.00035 -0.00031 0.05591 0.08584
61 3S 0.00016 0.00016 -0.00016 0.02281 0.03601
62 4PX 0.00000 -0.00001 0.00001 -0.00183 -0.00274
63 4PY 0.00002 0.00001 -0.00002 0.00183 0.00274
64 4PZ 0.00001 0.00001 0.00000 0.00183 0.00274
65 5PX 0.00000 -0.00001 0.00001 -0.00198 -0.00311
66 5PY 0.00003 0.00001 -0.00003 0.00198 0.00311
67 5PZ 0.00001 0.00002 0.00000 0.00198 0.00311
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 -0.00049 -0.00076
70 6D-1 0.00000 0.00000 0.00000 0.00049 0.00076
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 -0.00049 -0.00076
73 5 H 1S -0.00007 -0.00022 -0.00018 -0.00341 -0.00881
74 2S -0.00008 -0.00035 -0.00031 -0.00881 -0.01780
75 3S -0.00002 -0.00016 -0.00016 -0.00625 -0.01051
76 4PX 0.00001 -0.00001 -0.00002 0.00020 0.00014
77 4PY 0.00001 0.00001 0.00001 -0.00020 -0.00014
78 4PZ -0.00001 -0.00001 0.00000 -0.00076 -0.00140
79 5PX 0.00002 -0.00001 -0.00003 0.00021 0.00028
80 5PY 0.00001 0.00001 0.00001 -0.00021 -0.00028
81 5PZ -0.00001 -0.00002 0.00000 -0.00196 -0.00319
82 6D 0 0.00000 0.00000 0.00000 -0.00025 -0.00041
83 6D+1 0.00000 0.00000 0.00000 -0.00018 -0.00031
84 6D-1 0.00000 0.00000 0.00000 0.00018 0.00031
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 -0.00007 -0.00008
61 62 63 64 65
61 3S 0.01582
62 4PX -0.00110 0.00011
63 4PY 0.00110 -0.00008 0.00011
64 4PZ 0.00110 -0.00008 0.00008 0.00011
65 5PX -0.00136 0.00013 -0.00008 -0.00008 0.00019
66 5PY 0.00136 -0.00008 0.00013 0.00008 -0.00008
67 5PZ 0.00136 -0.00008 0.00008 0.00013 -0.00008
68 6D 0 0.00000 0.00000 0.00000 0.00001 0.00001
69 6D+1 -0.00032 0.00003 -0.00002 -0.00003 0.00003
70 6D-1 0.00032 -0.00002 0.00003 0.00003 -0.00002
71 6D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00001
72 6D-2 -0.00032 0.00003 -0.00003 -0.00002 0.00003
73 5 H 1S -0.00625 -0.00020 0.00020 -0.00076 -0.00021
74 2S -0.01051 -0.00014 0.00014 -0.00140 -0.00028
75 3S -0.00507 0.00006 -0.00006 -0.00075 -0.00009
76 4PX -0.00006 -0.00002 0.00004 -0.00002 -0.00001
77 4PY 0.00006 0.00004 -0.00002 0.00002 0.00006
78 4PZ -0.00075 0.00002 -0.00002 -0.00006 0.00003
79 5PX 0.00009 -0.00001 0.00006 -0.00003 0.00000
80 5PY -0.00009 0.00006 -0.00001 0.00003 0.00012
81 5PZ -0.00147 0.00008 -0.00008 -0.00012 0.00009
82 6D 0 -0.00018 0.00001 -0.00001 -0.00001 0.00002
83 6D+1 -0.00016 0.00001 0.00000 -0.00002 0.00001
84 6D-1 0.00016 0.00000 0.00001 0.00002 0.00000
85 6D+2 0.00000 0.00001 0.00001 0.00000 0.00001
86 6D-2 -0.00002 0.00001 -0.00001 0.00001 0.00001
66 67 68 69 70
66 5PY 0.00019
67 5PZ 0.00008 0.00019
68 6D 0 -0.00001 0.00001 0.00000
69 6D+1 -0.00002 -0.00003 0.00000 0.00001
70 6D-1 0.00003 0.00003 0.00000 -0.00001 0.00001
71 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
72 6D-2 -0.00003 -0.00002 0.00000 0.00001 -0.00001
73 5 H 1S 0.00021 -0.00196 -0.00025 0.00018 -0.00018
74 2S 0.00028 -0.00319 -0.00041 0.00031 -0.00031
75 3S 0.00009 -0.00147 -0.00018 0.00016 -0.00016
76 4PX 0.00006 -0.00008 -0.00001 0.00001 0.00000
77 4PY -0.00001 0.00008 0.00001 0.00000 0.00001
78 4PZ -0.00003 -0.00012 -0.00001 0.00002 -0.00002
79 5PX 0.00012 -0.00009 -0.00002 0.00001 0.00000
80 5PY 0.00000 0.00009 0.00002 0.00000 0.00001
81 5PZ -0.00009 -0.00019 -0.00001 0.00003 -0.00003
82 6D 0 -0.00002 -0.00001 0.00000 0.00000 0.00000
83 6D+1 0.00000 -0.00003 0.00000 0.00000 0.00000
84 6D-1 0.00001 0.00003 0.00000 0.00000 0.00000
85 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
86 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
71 72 73 74 75
71 6D+2 0.00000
72 6D-2 0.00000 0.00001
73 5 H 1S 0.00000 -0.00007 0.03701
74 2S 0.00000 -0.00008 0.05591 0.08584
75 3S 0.00000 -0.00002 0.02281 0.03601 0.01582
76 4PX -0.00001 -0.00001 0.00183 0.00274 0.00110
77 4PY -0.00001 0.00001 -0.00183 -0.00274 -0.00110
78 4PZ 0.00000 0.00001 0.00183 0.00274 0.00110
79 5PX -0.00001 -0.00001 0.00198 0.00311 0.00136
80 5PY -0.00001 0.00001 -0.00198 -0.00311 -0.00136
81 5PZ 0.00000 0.00002 0.00198 0.00311 0.00136
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00049 0.00076 0.00032
84 6D-1 0.00000 0.00000 -0.00049 -0.00076 -0.00032
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 -0.00049 -0.00076 -0.00032
76 77 78 79 80
76 4PX 0.00011
77 4PY -0.00008 0.00011
78 4PZ 0.00008 -0.00008 0.00011
79 5PX 0.00013 -0.00008 0.00008 0.00019
80 5PY -0.00008 0.00013 -0.00008 -0.00008 0.00019
81 5PZ 0.00008 -0.00008 0.00013 0.00008 -0.00008
82 6D 0 0.00000 0.00000 0.00001 -0.00001 0.00001
83 6D+1 0.00003 -0.00002 0.00003 0.00003 -0.00002
84 6D-1 -0.00002 0.00003 -0.00003 -0.00002 0.00003
85 6D+2 0.00001 0.00001 0.00000 0.00001 0.00001
86 6D-2 -0.00003 0.00003 -0.00002 -0.00003 0.00003
81 82 83 84 85
81 5PZ 0.00019
82 6D 0 0.00001 0.00000
83 6D+1 0.00003 0.00000 0.00001
84 6D-1 -0.00003 0.00000 -0.00001 0.00001
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 -0.00002 0.00000 -0.00001 0.00001 0.00000
86
86 6D-2 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98951
2 2S -0.08351 0.18828
3 3S 0.02463 0.03833 0.00962
4 4S -0.02908 0.08523 0.01773 0.03866
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05515
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 0.06704
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 0.03243
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 0.00420
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 0.00477
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 0.00009
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 -0.00080 0.00413 0.00089 0.00188 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00011
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01440 0.03549 0.00728 0.01608 0.02361
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64 4PZ 0.00001 0.00001 0.00000 0.00183 0.00274
65 5PX 0.00000 -0.00001 0.00001 -0.00198 -0.00311
66 5PY 0.00003 0.00001 -0.00003 0.00198 0.00311
67 5PZ 0.00001 0.00002 0.00000 0.00198 0.00311
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 -0.00049 -0.00076
70 6D-1 0.00000 0.00000 0.00000 0.00049 0.00076
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 -0.00049 -0.00076
73 5 H 1S -0.00007 -0.00022 -0.00018 -0.00341 -0.00881
74 2S -0.00008 -0.00035 -0.00031 -0.00881 -0.01780
75 3S -0.00002 -0.00016 -0.00016 -0.00625 -0.01051
76 4PX 0.00001 -0.00001 -0.00002 0.00020 0.00014
77 4PY 0.00001 0.00001 0.00001 -0.00020 -0.00014
78 4PZ -0.00001 -0.00001 0.00000 -0.00076 -0.00140
79 5PX 0.00002 -0.00001 -0.00003 0.00021 0.00028
80 5PY 0.00001 0.00001 0.00001 -0.00021 -0.00028
81 5PZ -0.00001 -0.00002 0.00000 -0.00196 -0.00319
82 6D 0 0.00000 0.00000 0.00000 -0.00025 -0.00041
83 6D+1 0.00000 0.00000 0.00000 -0.00018 -0.00031
84 6D-1 0.00000 0.00000 0.00000 0.00018 0.00031
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 -0.00007 -0.00008
61 62 63 64 65
61 3S 0.01582
62 4PX -0.00110 0.00011
63 4PY 0.00110 -0.00008 0.00011
64 4PZ 0.00110 -0.00008 0.00008 0.00011
65 5PX -0.00136 0.00013 -0.00008 -0.00008 0.00019
66 5PY 0.00136 -0.00008 0.00013 0.00008 -0.00008
67 5PZ 0.00136 -0.00008 0.00008 0.00013 -0.00008
68 6D 0 0.00000 0.00000 0.00000 0.00001 0.00001
69 6D+1 -0.00032 0.00003 -0.00002 -0.00003 0.00003
70 6D-1 0.00032 -0.00002 0.00003 0.00003 -0.00002
71 6D+2 0.00000 -0.00001 -0.00001 0.00000 -0.00001
72 6D-2 -0.00032 0.00003 -0.00003 -0.00002 0.00003
73 5 H 1S -0.00625 -0.00020 0.00020 -0.00076 -0.00021
74 2S -0.01051 -0.00014 0.00014 -0.00140 -0.00028
75 3S -0.00507 0.00006 -0.00006 -0.00075 -0.00009
76 4PX -0.00006 -0.00002 0.00004 -0.00002 -0.00001
77 4PY 0.00006 0.00004 -0.00002 0.00002 0.00006
78 4PZ -0.00075 0.00002 -0.00002 -0.00006 0.00003
79 5PX 0.00009 -0.00001 0.00006 -0.00003 0.00000
80 5PY -0.00009 0.00006 -0.00001 0.00003 0.00012
81 5PZ -0.00147 0.00008 -0.00008 -0.00012 0.00009
82 6D 0 -0.00018 0.00001 -0.00001 -0.00001 0.00002
83 6D+1 -0.00016 0.00001 0.00000 -0.00002 0.00001
84 6D-1 0.00016 0.00000 0.00001 0.00002 0.00000
85 6D+2 0.00000 0.00001 0.00001 0.00000 0.00001
86 6D-2 -0.00002 0.00001 -0.00001 0.00001 0.00001
66 67 68 69 70
66 5PY 0.00019
67 5PZ 0.00008 0.00019
68 6D 0 -0.00001 0.00001 0.00000
69 6D+1 -0.00002 -0.00003 0.00000 0.00001
70 6D-1 0.00003 0.00003 0.00000 -0.00001 0.00001
71 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
72 6D-2 -0.00003 -0.00002 0.00000 0.00001 -0.00001
73 5 H 1S 0.00021 -0.00196 -0.00025 0.00018 -0.00018
74 2S 0.00028 -0.00319 -0.00041 0.00031 -0.00031
75 3S 0.00009 -0.00147 -0.00018 0.00016 -0.00016
76 4PX 0.00006 -0.00008 -0.00001 0.00001 0.00000
77 4PY -0.00001 0.00008 0.00001 0.00000 0.00001
78 4PZ -0.00003 -0.00012 -0.00001 0.00002 -0.00002
79 5PX 0.00012 -0.00009 -0.00002 0.00001 0.00000
80 5PY 0.00000 0.00009 0.00002 0.00000 0.00001
81 5PZ -0.00009 -0.00019 -0.00001 0.00003 -0.00003
82 6D 0 -0.00002 -0.00001 0.00000 0.00000 0.00000
83 6D+1 0.00000 -0.00003 0.00000 0.00000 0.00000
84 6D-1 0.00001 0.00003 0.00000 0.00000 0.00000
85 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
86 6D-2 -0.00001 0.00002 0.00000 0.00000 0.00000
71 72 73 74 75
71 6D+2 0.00000
72 6D-2 0.00000 0.00001
73 5 H 1S 0.00000 -0.00007 0.03701
74 2S 0.00000 -0.00008 0.05591 0.08584
75 3S 0.00000 -0.00002 0.02281 0.03601 0.01582
76 4PX -0.00001 -0.00001 0.00183 0.00274 0.00110
77 4PY -0.00001 0.00001 -0.00183 -0.00274 -0.00110
78 4PZ 0.00000 0.00001 0.00183 0.00274 0.00110
79 5PX -0.00001 -0.00001 0.00198 0.00311 0.00136
80 5PY -0.00001 0.00001 -0.00198 -0.00311 -0.00136
81 5PZ 0.00000 0.00002 0.00198 0.00311 0.00136
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00049 0.00076 0.00032
84 6D-1 0.00000 0.00000 -0.00049 -0.00076 -0.00032
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 -0.00049 -0.00076 -0.00032
76 77 78 79 80
76 4PX 0.00011
77 4PY -0.00008 0.00011
78 4PZ 0.00008 -0.00008 0.00011
79 5PX 0.00013 -0.00008 0.00008 0.00019
80 5PY -0.00008 0.00013 -0.00008 -0.00008 0.00019
81 5PZ 0.00008 -0.00008 0.00013 0.00008 -0.00008
82 6D 0 0.00000 0.00000 0.00001 -0.00001 0.00001
83 6D+1 0.00003 -0.00002 0.00003 0.00003 -0.00002
84 6D-1 -0.00002 0.00003 -0.00003 -0.00002 0.00003
85 6D+2 0.00001 0.00001 0.00000 0.00001 0.00001
86 6D-2 -0.00003 0.00003 -0.00002 -0.00003 0.00003
81 82 83 84 85
81 5PZ 0.00019
82 6D 0 0.00001 0.00000
83 6D+1 0.00003 0.00000 0.00001
84 6D-1 -0.00003 0.00000 -0.00001 0.00001
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 -0.00002 0.00000 -0.00001 0.00001 0.00000
86
86 6D-2 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.97902
2 2S -0.01726 0.37657
3 3S 0.02547 0.05865 0.01925
4 4S -0.00858 0.14232 0.01900 0.07733
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11030
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 0.08200
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 0.01439
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 -0.00027 0.01671 0.00147 0.00841 0.00376
32 2S -0.00254 0.03828 0.00477 0.02044 0.00926
33 3S -0.00048 0.00590 0.00068 0.00378 0.00162
34 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
35 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
36 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
37 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
38 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
39 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
41 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
42 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
44 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
45 3 H 1S -0.00027 0.01671 0.00147 0.00841 0.00376
46 2S -0.00254 0.03828 0.00477 0.02044 0.00926
47 3S -0.00048 0.00590 0.00068 0.00378 0.00162
48 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
49 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
50 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
51 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
52 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
53 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
55 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
56 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
58 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
59 4 H 1S -0.00027 0.01671 0.00147 0.00841 0.00376
60 2S -0.00254 0.03828 0.00477 0.02044 0.00926
61 3S -0.00048 0.00590 0.00068 0.00378 0.00162
62 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
63 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
64 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
65 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
66 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
67 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
69 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
70 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
72 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
73 5 H 1S -0.00027 0.01671 0.00147 0.00841 0.00376
74 2S -0.00254 0.03828 0.00477 0.02044 0.00926
75 3S -0.00048 0.00590 0.00068 0.00378 0.00162
76 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
77 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
78 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
79 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
80 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
81 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
83 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
84 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
86 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
6 7 8 9 10
6 5PY 0.11030
7 5PZ 0.00000 0.11030
8 6PX 0.00000 0.00000 0.16298
9 6PY 0.08200 0.00000 0.00000 0.16298
10 6PZ 0.00000 0.08200 0.00000 0.00000 0.16298
11 7PX 0.00000 0.00000 0.05317 0.00000 0.00000
12 7PY 0.01439 0.00000 0.00000 0.05317 0.00000
13 7PZ 0.00000 0.01439 0.00000 0.00000 0.05317
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 0.00376 0.00376 0.01403 0.01403 0.01403
32 2S 0.00926 0.00926 0.02930 0.02930 0.02930
33 3S 0.00162 0.00162 0.00673 0.00673 0.00673
34 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
35 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
36 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
37 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
38 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
39 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
40 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
41 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
42 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
43 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
44 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
45 3 H 1S 0.00376 0.00376 0.01403 0.01403 0.01403
46 2S 0.00926 0.00926 0.02930 0.02930 0.02930
47 3S 0.00162 0.00162 0.00673 0.00673 0.00673
48 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
49 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
50 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
51 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
52 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
53 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
54 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
55 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
56 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
57 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
58 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
59 4 H 1S 0.00376 0.00376 0.01403 0.01403 0.01403
60 2S 0.00926 0.00926 0.02930 0.02930 0.02930
61 3S 0.00162 0.00162 0.00673 0.00673 0.00673
62 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
63 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
64 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
65 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
66 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
67 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
68 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
69 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
70 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
71 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
72 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
73 5 H 1S 0.00376 0.00376 0.01403 0.01403 0.01403
74 2S 0.00926 0.00926 0.02930 0.02930 0.02930
75 3S 0.00162 0.00162 0.00673 0.00673 0.00673
76 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
77 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
78 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
79 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
80 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
81 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
82 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
83 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
84 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
85 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
86 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
11 12 13 14 15
11 7PX 0.03813
12 7PY 0.00000 0.03813
13 7PZ 0.00000 0.00000 0.03813
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00064
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 0.00039
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 0.00542 0.00542 0.00542 0.00000 0.00050
32 2S 0.01546 0.01546 0.01546 0.00000 0.00050
33 3S 0.00596 0.00596 0.00596 0.00000 0.00003
34 4PX -0.00004 0.00007 0.00007 0.00000 0.00002
35 4PY 0.00007 -0.00004 0.00007 0.00000 0.00001
36 4PZ 0.00007 0.00007 -0.00004 0.00000 0.00002
37 5PX 0.00009 0.00032 0.00032 0.00000 -0.00001
38 5PY 0.00032 0.00009 0.00032 0.00000 0.00000
39 5PZ 0.00032 0.00032 0.00009 0.00000 -0.00001
40 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
41 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
42 6D-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
43 6D+2 0.00001 0.00001 0.00000 0.00000 -0.00001
44 6D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
45 3 H 1S 0.00542 0.00542 0.00542 0.00000 0.00050
46 2S 0.01546 0.01546 0.01546 0.00000 0.00050
47 3S 0.00596 0.00596 0.00596 0.00000 0.00003
48 4PX -0.00004 0.00007 0.00007 0.00000 0.00002
49 4PY 0.00007 -0.00004 0.00007 0.00000 0.00001
50 4PZ 0.00007 0.00007 -0.00004 0.00000 0.00002
51 5PX 0.00009 0.00032 0.00032 0.00000 -0.00001
52 5PY 0.00032 0.00009 0.00032 0.00000 0.00000
53 5PZ 0.00032 0.00032 0.00009 0.00000 -0.00001
54 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
55 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
56 6D-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
57 6D+2 0.00001 0.00001 0.00000 0.00000 -0.00001
58 6D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
59 4 H 1S 0.00542 0.00542 0.00542 0.00000 0.00050
60 2S 0.01546 0.01546 0.01546 0.00000 0.00050
61 3S 0.00596 0.00596 0.00596 0.00000 0.00003
62 4PX -0.00004 0.00007 0.00007 0.00000 0.00002
63 4PY 0.00007 -0.00004 0.00007 0.00000 0.00001
64 4PZ 0.00007 0.00007 -0.00004 0.00000 0.00002
65 5PX 0.00009 0.00032 0.00032 0.00000 -0.00001
66 5PY 0.00032 0.00009 0.00032 0.00000 0.00000
67 5PZ 0.00032 0.00032 0.00009 0.00000 -0.00001
68 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
69 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
70 6D-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
71 6D+2 0.00001 0.00001 0.00000 0.00000 -0.00001
72 6D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
73 5 H 1S 0.00542 0.00542 0.00542 0.00000 0.00050
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57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 4 H 1S -0.00067 -0.00159 0.00000 0.00000 0.00000
60 2S -0.00560 -0.00684 0.00001 0.00000 0.00001
61 3S -0.00684 -0.00566 -0.00001 0.00000 -0.00001
62 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PZ 0.00001 -0.00001 0.00000 0.00000 0.00000
65 5PX 0.00010 0.00003 0.00000 0.00000 0.00001
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PZ 0.00010 0.00003 0.00001 0.00000 0.00000
68 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 5 H 1S -0.00067 -0.00159 0.00000 0.00000 0.00000
74 2S -0.00560 -0.00684 0.00000 0.00001 0.00001
75 3S -0.00684 -0.00566 0.00000 -0.00001 -0.00001
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
77 4PY 0.00001 -0.00001 0.00000 0.00000 0.00000
78 4PZ 0.00001 -0.00001 0.00000 0.00000 0.00000
79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
80 5PY 0.00010 0.00003 0.00000 0.00000 0.00001
81 5PZ 0.00010 0.00003 0.00000 0.00001 0.00000
82 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
85 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00039
52 5PY 0.00000 0.00039
53 5PZ 0.00000 0.00000 0.00039
54 6D 0 0.00000 0.00000 0.00000 0.00000
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 4 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000
60 2S 0.00010 0.00000 0.00010 0.00001 0.00001
61 3S 0.00003 0.00000 0.00003 0.00000 0.00000
62 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
66 5PY 0.00000 -0.00004 0.00000 0.00000 0.00000
67 5PZ 0.00006 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 5 H 1S 0.00000 0.00003 0.00003 0.00000 0.00000
74 2S 0.00000 0.00010 0.00010 0.00001 0.00000
75 3S 0.00000 0.00003 0.00003 0.00000 0.00000
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
77 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
78 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
79 5PX -0.00004 0.00000 0.00000 0.00000 0.00000
80 5PY 0.00000 0.00000 0.00006 0.00000 0.00000
81 5PZ 0.00000 0.00006 0.00000 0.00000 0.00000
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-1 0.00002
57 6D+2 0.00000 0.00000
58 6D-2 0.00000 0.00000 0.00002
59 4 H 1S 0.00000 0.00000 0.00000 0.07402
60 2S 0.00000 0.00002 0.00000 0.07898 0.17167
61 3S 0.00000 0.00000 0.00000 0.01704 0.05681
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 5 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067
74 2S 0.00001 0.00002 0.00000 -0.00067 -0.00560
75 3S 0.00000 0.00000 0.00000 -0.00159 -0.00684
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PX 0.00000 0.00000 0.00000 0.00003 0.00010
80 5PY 0.00000 0.00000 0.00000 0.00003 0.00010
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
61 62 63 64 65
61 3S 0.03163
62 4PX 0.00000 0.00021
63 4PY 0.00000 0.00000 0.00021
64 4PZ 0.00000 0.00000 0.00000 0.00021
65 5PX 0.00000 0.00016 0.00000 0.00000 0.00039
66 5PY 0.00000 0.00000 0.00016 0.00000 0.00000
67 5PZ 0.00000 0.00000 0.00000 0.00016 0.00000
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 5 H 1S -0.00159 0.00000 0.00000 0.00000 0.00003
74 2S -0.00684 0.00001 0.00001 0.00000 0.00010
75 3S -0.00566 -0.00001 -0.00001 0.00000 0.00003
76 4PX -0.00001 0.00000 0.00000 0.00000 0.00000
77 4PY -0.00001 0.00000 0.00000 0.00000 0.00001
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PX 0.00003 0.00000 0.00001 0.00000 0.00000
80 5PY 0.00003 0.00001 0.00000 0.00000 0.00006
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 5PY 0.00039
67 5PZ 0.00000 0.00039
68 6D 0 0.00000 0.00000 0.00000
69 6D+1 0.00000 0.00000 0.00000 0.00002
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
73 5 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000
74 2S 0.00010 0.00000 0.00003 0.00000 0.00000
75 3S 0.00003 0.00000 0.00001 0.00000 0.00000
76 4PX 0.00001 0.00000 0.00000 0.00000 0.00000
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PX 0.00006 0.00000 0.00000 0.00000 0.00000
80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6D+2 0.00000
72 6D-2 0.00000 0.00002
73 5 H 1S 0.00000 0.00000 0.07402
74 2S 0.00000 0.00001 0.07898 0.17167
75 3S 0.00000 0.00000 0.01704 0.05681 0.03163
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 4PX 0.00021
77 4PY 0.00000 0.00021
78 4PZ 0.00000 0.00000 0.00021
79 5PX 0.00016 0.00000 0.00000 0.00039
80 5PY 0.00000 0.00016 0.00000 0.00000 0.00039
81 5PZ 0.00000 0.00000 0.00016 0.00000 0.00000
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 5PZ 0.00039
82 6D 0 0.00000 0.00000
83 6D+1 0.00000 0.00000 0.00002
84 6D-1 0.00000 0.00000 0.00000 0.00002
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86
86 6D-2 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96393 0.98197 0.98197 0.00000
2 2S 0.81483 0.40742 0.40742 0.00000
3 3S 0.15200 0.07600 0.07600 0.00000
4 4S 0.36316 0.18158 0.18158 0.00000
5 5PX 0.27456 0.13728 0.13728 0.00000
6 5PY 0.27456 0.13728 0.13728 0.00000
7 5PZ 0.27456 0.13728 0.13728 0.00000
8 6PX 0.51468 0.25734 0.25734 0.00000
9 6PY 0.51468 0.25734 0.25734 0.00000
10 6PZ 0.51468 0.25734 0.25734 0.00000
11 7PX 0.21645 0.10823 0.10823 0.00000
12 7PY 0.21645 0.10823 0.10823 0.00000
13 7PZ 0.21645 0.10823 0.10823 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00523 0.00262 0.00262 0.00000
16 8D-1 0.00523 0.00262 0.00262 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00523 0.00262 0.00262 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.01179 0.00590 0.00590 0.00000
21 9D-1 0.01179 0.00590 0.00590 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.01179 0.00590 0.00590 0.00000
24 10F 0 0.00010 0.00005 0.00005 0.00000
25 10F+1 0.00004 0.00002 0.00002 0.00000
26 10F-1 0.00004 0.00002 0.00002 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00249 0.00125 0.00125 0.00000
29 10F+3 0.00006 0.00003 0.00003 0.00000
30 10F-3 0.00006 0.00003 0.00003 0.00000
31 2 H 1S 0.26470 0.13235 0.13235 0.00000
32 2S 0.49817 0.24909 0.24909 0.00000
33 3S 0.11686 0.05843 0.05843 0.00000
34 4PX 0.00287 0.00144 0.00144 0.00000
35 4PY 0.00287 0.00144 0.00144 0.00000
36 4PZ 0.00287 0.00144 0.00144 0.00000
37 5PX 0.00614 0.00307 0.00307 0.00000
38 5PY 0.00614 0.00307 0.00307 0.00000
39 5PZ 0.00614 0.00307 0.00307 0.00000
40 6D 0 0.00036 0.00018 0.00018 0.00000
41 6D+1 0.00043 0.00022 0.00022 0.00000
42 6D-1 0.00043 0.00022 0.00022 0.00000
43 6D+2 0.00036 0.00018 0.00018 0.00000
44 6D-2 0.00043 0.00022 0.00022 0.00000
45 3 H 1S 0.26470 0.13235 0.13235 0.00000
46 2S 0.49817 0.24909 0.24909 0.00000
47 3S 0.11686 0.05843 0.05843 0.00000
48 4PX 0.00287 0.00144 0.00144 0.00000
49 4PY 0.00287 0.00144 0.00144 0.00000
50 4PZ 0.00287 0.00144 0.00144 0.00000
51 5PX 0.00614 0.00307 0.00307 0.00000
52 5PY 0.00614 0.00307 0.00307 0.00000
53 5PZ 0.00614 0.00307 0.00307 0.00000
54 6D 0 0.00036 0.00018 0.00018 0.00000
55 6D+1 0.00043 0.00022 0.00022 0.00000
56 6D-1 0.00043 0.00022 0.00022 0.00000
57 6D+2 0.00036 0.00018 0.00018 0.00000
58 6D-2 0.00043 0.00022 0.00022 0.00000
59 4 H 1S 0.26470 0.13235 0.13235 0.00000
60 2S 0.49817 0.24909 0.24909 0.00000
61 3S 0.11686 0.05843 0.05843 0.00000
62 4PX 0.00287 0.00144 0.00144 0.00000
63 4PY 0.00287 0.00144 0.00144 0.00000
64 4PZ 0.00287 0.00144 0.00144 0.00000
65 5PX 0.00614 0.00307 0.00307 0.00000
66 5PY 0.00614 0.00307 0.00307 0.00000
67 5PZ 0.00614 0.00307 0.00307 0.00000
68 6D 0 0.00036 0.00018 0.00018 0.00000
69 6D+1 0.00043 0.00022 0.00022 0.00000
70 6D-1 0.00043 0.00022 0.00022 0.00000
71 6D+2 0.00036 0.00018 0.00018 0.00000
72 6D-2 0.00043 0.00022 0.00022 0.00000
73 5 H 1S 0.26470 0.13235 0.13235 0.00000
74 2S 0.49817 0.24909 0.24909 0.00000
75 3S 0.11686 0.05843 0.05843 0.00000
76 4PX 0.00287 0.00144 0.00144 0.00000
77 4PY 0.00287 0.00144 0.00144 0.00000
78 4PZ 0.00287 0.00144 0.00144 0.00000
79 5PX 0.00614 0.00307 0.00307 0.00000
80 5PY 0.00614 0.00307 0.00307 0.00000
81 5PZ 0.00614 0.00307 0.00307 0.00000
82 6D 0 0.00036 0.00018 0.00018 0.00000
83 6D+1 0.00043 0.00022 0.00022 0.00000
84 6D-1 0.00043 0.00022 0.00022 0.00000
85 6D+2 0.00036 0.00018 0.00018 0.00000
86 6D-2 0.00043 0.00022 0.00022 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.729894 0.408737 0.408737 0.408737 0.408737
2 H 0.408737 0.585803 -0.028583 -0.028583 -0.028583
3 H 0.408737 -0.028583 0.585803 -0.028583 -0.028583
4 H 0.408737 -0.028583 -0.028583 0.585803 -0.028583
5 H 0.408737 -0.028583 -0.028583 -0.028583 0.585803
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.364841 0.000000
2 H 0.091210 0.000000
3 H 0.091210 0.000000
4 H 0.091210 0.000000
5 H 0.091210 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 35.8420
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.4347 YY= -8.4347 ZZ= -8.4347
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.7049
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.7522 YYYY= -16.7522 ZZZZ= -16.7522 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.0440 XXZZ= -5.0440 YYZZ= -5.0440
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.341257317792D+01 E-N=-1.198262496690D+02 KE= 4.013868947948D+01
Symmetry A KE= 3.445187246513D+01
Symmetry B1 KE= 1.895605671449D+00
Symmetry B2 KE= 1.895605671449D+00
Symmetry B3 KE= 1.895605671449D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.208186 16.016407
2 (A1)--O -0.941650 1.209529
3 (T2)--O -0.544057 0.947803
4 (T2)--O -0.544057 0.947803
5 (T2)--O -0.544057 0.947803
6 (A1)--V 0.143271 0.389115
7 (T2)--V 0.229118 0.434071
8 (T2)--V 0.229118 0.434071
9 (T2)--V 0.229118 0.434071
10 (T2)--V 0.364516 0.562582
11 (T2)--V 0.364516 0.562582
12 (T2)--V 0.364516 0.562582
13 (A1)--V 0.640482 1.572900
14 (T2)--V 0.646454 1.394775
15 (T2)--V 0.646454 1.394775
16 (T2)--V 0.646454 1.394775
17 (E)--V 0.683913 0.934248
18 (E)--V 0.683913 0.934248
19 (A1)--V 0.755652 1.022510
20 (T1)--V 1.074208 1.226285
21 (T1)--V 1.074208 1.226285
22 (T1)--V 1.074208 1.226285
23 (T2)--V 1.158375 1.534635
24 (T2)--V 1.158375 1.534635
25 (T2)--V 1.158375 1.534635
26 (T2)--V 1.318323 1.517769
27 (T2)--V 1.318323 1.517769
28 (T2)--V 1.318323 1.517769
29 (T2)--V 1.533884 2.179625
30 (T2)--V 1.533884 2.179625
31 (T2)--V 1.533884 2.179625
32 (E)--V 1.597566 1.795924
33 (E)--V 1.597566 1.795924
34 (A1)--V 1.802025 3.276880
35 (T2)--V 2.425955 3.336956
36 (T2)--V 2.425955 3.336956
37 (T2)--V 2.425955 3.336956
38 (A1)--V 2.567241 3.819802
39 (T2)--V 2.988851 4.649761
40 (T2)--V 2.988851 4.649761
41 (T2)--V 2.988851 4.649761
42 (T1)--V 3.137239 3.625407
43 (T1)--V 3.137239 3.625407
44 (T1)--V 3.137239 3.625407
45 (E)--V 3.137585 3.892672
46 (E)--V 3.137585 3.892672
47 (T2)--V 3.307218 4.569947
48 (T2)--V 3.307218 4.569947
49 (T2)--V 3.307218 4.569947
50 (T1)--V 3.616218 3.939052
51 (T1)--V 3.616218 3.939052
52 (T1)--V 3.616218 3.939052
53 (T2)--V 3.734292 4.689404
54 (T2)--V 3.734292 4.689404
55 (T2)--V 3.734292 4.689404
56 (E)--V 3.798718 4.179755
57 (E)--V 3.798718 4.179755
58 (A1)--V 3.872651 4.599735
59 (T2)--V 4.095384 4.574297
60 (T2)--V 4.095384 4.574297
61 (T2)--V 4.095384 4.574297
62 (E)--V 4.122265 4.688533
63 (E)--V 4.122265 4.688533
64 (T1)--V 4.381690 4.730835
65 (T1)--V 4.381690 4.730835
66 (T1)--V 4.381690 4.730835
67 (T2)--V 4.529327 4.924730
68 (T2)--V 4.529327 4.924730
69 (T2)--V 4.529327 4.924730
70 (A1)--V 4.827554 7.420691
71 (T2)--V 5.048960 5.789301
72 (T2)--V 5.048960 5.789301
73 (T2)--V 5.048960 5.789301
74 (T2)--V 5.481566 6.242214
75 (T2)--V 5.481566 6.242214
76 (T2)--V 5.481566 6.242214
77 (T1)--V 5.502778 5.997520
78 (T1)--V 5.502778 5.997520
79 (T1)--V 5.502778 5.997520
80 (A1)--V 5.558451 6.601490
81 (E)--V 5.629038 6.211301
82 (E)--V 5.629038 6.211301
83 (T2)--V 6.208762 7.353207
84 (T2)--V 6.208762 7.353207
85 (T2)--V 6.208762 7.353207
86 (A1)--V 14.431066 33.183125
Total kinetic energy from orbitals= 4.013868947948D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 18:45:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1.
09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063,1
\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Rev
D.01\State=1-A1\HF=-40.2132149\MP2=-40.4115595\MP3=-40.4298542\PUHF=-4
0.2132149\PMP2-0=-40.4115595\MP4SDQ=-40.4317683\CCSD=-40.4317785\CCSD(
T)=-40.4380791\RMSD=5.397e-09\PG=TD [O(C1),4C3(H1)]\\@
YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT
THEIR WATCHES AND STARTS SHAKING THEM.
Job cpu time: 0 days 0 hours 3 minutes 52.7 seconds.
File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 18:45:40 2019.
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