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srDFT_G2/G09/Large_core/Molecules/avdz/C2H6.out

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=C2H6.inp
Output=C2H6.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98988.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98989.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 AA
H 1 AH 2 HAA
H 1 AH 2 HAA 3 120. 0
H 1 AH 2 HAA 3 -120. 0
H 2 AH 1 HAA 3 180. 0
H 2 AH 1 HAA 6 120. 0
H 2 AH 1 HAA 6 -120. 0
Variables:
AA 1.53004
AH 1.09485
HAA 111.37414
NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8
IAtWgt= 12 12 1 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 1.4
(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 6 0 0.000000 0.000000 1.530036
3 1 0 1.019544 0.000000 -0.399024
4 1 0 -0.509772 -0.882951 -0.399024
5 1 0 -0.509772 0.882951 -0.399024
6 1 0 -1.019544 0.000000 1.929061
7 1 0 0.509772 -0.882951 1.929061
8 1 0 0.509772 0.882951 1.929061
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.530036 0.000000
3 H 1.094847 2.181913 0.000000
4 H 1.094847 2.181913 1.765902 0.000000
5 H 1.094847 2.181913 1.765902 1.765902 0.000000
6 H 2.181913 1.094847 3.094812 2.541545 2.541545
7 H 2.181913 1.094847 2.541545 2.541545 3.094812
8 H 2.181913 1.094847 2.541545 3.094812 2.541545
6 7 8
6 H 0.000000
7 H 1.765902 0.000000
8 H 1.765902 1.765902 0.000000
Stoichiometry C2H6
Framework group D3D[C3(C.C),3SGD(H2)]
Deg. of freedom 3
Full point group D3D NOp 12
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.765018
2 6 0 0.000000 0.000000 -0.765018
3 1 0 0.000000 1.019544 1.164042
4 1 0 -0.882951 -0.509772 1.164042
5 1 0 0.882951 -0.509772 1.164042
6 1 0 0.000000 -1.019544 -1.164042
7 1 0 -0.882951 0.509772 -1.164042
8 1 0 0.882951 0.509772 -1.164042
---------------------------------------------------------------------
Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
Leave Link 202 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 92 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533
0.1510000000D+00 0.1000000000D+01
Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.445674818533
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.445674818533
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.445674818533
0.1596000000D+00 0.1000000000D+01
Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.445674818533
0.4690000000D-01 0.1000000000D+01
Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.445674818533
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.445674818533
0.1517000000D+00 0.1000000000D+01
Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.445674818533
0.4041000000D-01 0.1000000000D+01
Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.445674818533
0.5500000000D+00 0.1000000000D+01
Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.445674818533
0.1510000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.926659236075 2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.926659236075 2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.926659236075 2.199721355249
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.926659236075 2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.926659236075 2.199721355249
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 24 S 3 bf 56 - 56 -1.668535842877 -0.963329618038 2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 25 S 1 bf 57 - 57 -1.668535842877 -0.963329618038 2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 26 S 1 bf 58 - 58 -1.668535842877 -0.963329618038 2.199721355249
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 59 - 61 -1.668535842877 -0.963329618038 2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 62 - 64 -1.668535842877 -0.963329618038 2.199721355249
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 29 S 3 bf 65 - 65 1.668535842877 -0.963329618038 2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 30 S 1 bf 66 - 66 1.668535842877 -0.963329618038 2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 31 S 1 bf 67 - 67 1.668535842877 -0.963329618038 2.199721355249
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 32 P 1 bf 68 - 70 1.668535842877 -0.963329618038 2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 33 P 1 bf 71 - 73 1.668535842877 -0.963329618038 2.199721355249
0.1410000000D+00 0.1000000000D+01
Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.926659236075 -2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.926659236075 -2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.926659236075 -2.199721355249
0.2974000000D-01 0.1000000000D+01
Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.926659236075 -2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.926659236075 -2.199721355249
0.1410000000D+00 0.1000000000D+01
Atom H7 Shell 39 S 3 bf 83 - 83 -1.668535842877 0.963329618038 -2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H7 Shell 40 S 1 bf 84 - 84 -1.668535842877 0.963329618038 -2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H7 Shell 41 S 1 bf 85 - 85 -1.668535842877 0.963329618038 -2.199721355249
0.2974000000D-01 0.1000000000D+01
Atom H7 Shell 42 P 1 bf 86 - 88 -1.668535842877 0.963329618038 -2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H7 Shell 43 P 1 bf 89 - 91 -1.668535842877 0.963329618038 -2.199721355249
0.1410000000D+00 0.1000000000D+01
Atom H8 Shell 44 S 3 bf 92 - 92 1.668535842877 0.963329618038 -2.199721355249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H8 Shell 45 S 1 bf 93 - 93 1.668535842877 0.963329618038 -2.199721355249
0.1220000000D+00 0.1000000000D+01
Atom H8 Shell 46 S 1 bf 94 - 94 1.668535842877 0.963329618038 -2.199721355249
0.2974000000D-01 0.1000000000D+01
Atom H8 Shell 47 P 1 bf 95 - 97 1.668535842877 0.963329618038 -2.199721355249
0.7270000000D+00 0.1000000000D+01
Atom H8 Shell 48 P 1 bf 98 - 100 1.668535842877 0.963329618038 -2.199721355249
0.1410000000D+00 0.1000000000D+01
There are 34 symmetry adapted cartesian basis functions of AG symmetry.
There are 18 symmetry adapted cartesian basis functions of BG symmetry.
There are 18 symmetry adapted cartesian basis functions of AU symmetry.
There are 34 symmetry adapted cartesian basis functions of BU symmetry.
There are 32 symmetry adapted basis functions of AG symmetry.
There are 18 symmetry adapted basis functions of BG symmetry.
There are 18 symmetry adapted basis functions of AU symmetry.
There are 32 symmetry adapted basis functions of BU symmetry.
100 basis functions, 152 primitive gaussians, 104 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 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 Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 100 RedAO= T EigKep= 1.71D-04 NBF= 32 18 18 32
NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 18 32
Leave Link 302 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 3.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -79.5043924932782
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG)
(EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG)
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU)
(EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (A1G) (EG)
(EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U)
(EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU)
(EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
(A1U) (A2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (EG)
(EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU)
(EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (EU)
(EU)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 4.6
(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=16036092.
IVT= 55122 IEndB= 55122 NGot= 13421772800 MDV= 13415275201
LenX= 13415275201 LenY= 13415263944
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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -79.0577015354281
DIIS: error= 5.07D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -79.0577015354281 IErMin= 1 ErrMin= 5.07D-02
ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01
IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.488 Goal= None Shift= 0.000
GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.64D-03 MaxDP=1.24D-01 OVMax= 1.39D-01
Cycle 2 Pass 1 IDiag 1:
E= -79.2027954130544 Delta-E= -0.145093877626 Rises=F Damp=F
DIIS: error= 3.43D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -79.2027954130544 IErMin= 2 ErrMin= 3.43D-02
ErrMax= 3.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 1.83D-01
IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01
Coeff-Com: 0.275D+00 0.725D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.181D+00 0.819D+00
Gap= 0.539 Goal= None Shift= 0.000
RMSDP=1.78D-03 MaxDP=3.35D-02 DE=-1.45D-01 OVMax= 6.35D-02
Cycle 3 Pass 1 IDiag 1:
E= -79.2355013778011 Delta-E= -0.032705964747 Rises=F Damp=F
DIIS: error= 4.96D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -79.2355013778011 IErMin= 3 ErrMin= 4.96D-03
ErrMax= 4.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.36D-02
IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02
Coeff-Com: -0.336D-01 0.113D+00 0.921D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.319D-01 0.107D+00 0.925D+00
Gap= 0.522 Goal= None Shift= 0.000
RMSDP=3.54D-04 MaxDP=7.97D-03 DE=-3.27D-02 OVMax= 1.15D-02
Cycle 4 Pass 1 IDiag 1:
E= -79.2371595615043 Delta-E= -0.001658183703 Rises=F Damp=F
DIIS: error= 1.06D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -79.2371595615043 IErMin= 4 ErrMin= 1.06D-03
ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.45D-03
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
Coeff-Com: 0.105D-02-0.380D-01-0.157D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.104D-02-0.376D-01-0.155D+00 0.119D+01
Gap= 0.523 Goal= None Shift= 0.000
RMSDP=6.77D-05 MaxDP=8.86D-04 DE=-1.66D-03 OVMax= 3.48D-03
Cycle 5 Pass 1 IDiag 1:
E= -79.2372012754319 Delta-E= -0.000041713928 Rises=F Damp=F
DIIS: error= 1.58D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -79.2372012754319 IErMin= 5 ErrMin= 1.58D-04
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.62D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
Coeff-Com: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01
Gap= 0.523 Goal= None Shift= 0.000
RMSDP=2.04D-05 MaxDP=3.08D-04 DE=-4.17D-05 OVMax= 8.44D-04
Cycle 6 Pass 1 IDiag 1:
E= -79.2372032469370 Delta-E= -0.000001971505 Rises=F Damp=F
DIIS: error= 8.30D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -79.2372032469370 IErMin= 6 ErrMin= 8.30D-06
ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 6.72D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01
Coeff: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01
Gap= 0.523 Goal= None Shift= 0.000
RMSDP=2.39D-06 MaxDP=3.08D-05 DE=-1.97D-06 OVMax= 5.99D-05
Cycle 7 Pass 1 IDiag 1:
E= -79.2372032590560 Delta-E= -0.000000012119 Rises=F Damp=F
DIIS: error= 7.60D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -79.2372032590560 IErMin= 7 ErrMin= 7.60D-07
ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 4.96D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00
Coeff-Com: 0.127D+01
Coeff: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00
Coeff: 0.127D+01
Gap= 0.523 Goal= None Shift= 0.000
RMSDP=3.49D-07 MaxDP=4.03D-06 DE=-1.21D-08 OVMax= 4.07D-06
Cycle 8 Pass 1 IDiag 1:
E= -79.2372032591675 Delta-E= -0.000000000111 Rises=F Damp=F
DIIS: error= 1.18D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -79.2372032591675 IErMin= 8 ErrMin= 1.18D-07
ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 4.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01
Coeff-Com: -0.326D+00 0.127D+01
Coeff: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01
Coeff: -0.326D+00 0.127D+01
Gap= 0.523 Goal= None Shift= 0.000
RMSDP=3.48D-08 MaxDP=3.68D-07 DE=-1.11D-10 OVMax= 7.80D-07
Cycle 9 Pass 1 IDiag 1:
E= -79.2372032591693 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.22D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -79.2372032591693 IErMin= 9 ErrMin= 2.22D-08
ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 7.29D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02
Coeff-Com: 0.324D-01-0.286D+00 0.126D+01
Coeff: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02
Coeff: 0.324D-01-0.286D+00 0.126D+01
Gap= 0.523 Goal= None Shift= 0.000
RMSDP=5.23D-09 MaxDP=6.37D-08 DE=-1.79D-12 OVMax= 2.15D-07
SCF Done: E(ROHF) = -79.2372032592 A.U. after 9 cycles
NFock= 9 Conv=0.52D-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= 7.908680192563D+01 PE=-2.679160829958D+02 EE= 6.744985370799D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:08:30 2019, MaxMem= 13421772800 cpu: 18.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+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 1.17D-04
Largest core mixing into a valence orbital is 3.36D-05
Largest valence mixing into a core orbital is 1.17D-04
Largest core mixing into a valence orbital is 3.36D-05
Range of M.O.s used for correlation: 3 100
NBasis= 100 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 98 NOA= 7 NOB= 7 NVA= 91 NVB= 91
**** Warning!!: The largest alpha MO coefficient is 0.24997086D+02
**** Warning!!: The largest beta MO coefficient is 0.24997086D+02
Singles contribution to E2= -0.4788620197D-15
Leave Link 801 at Thu Apr 4 18:08:30 2019, MaxMem= 13421772800 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421350502
LASXX= 783614 LTotXX= 783614 LenRXX= 1597616
LTotAB= 814002 MaxLAS= 1437856 LenRXY= 0
NonZer= 2381230 LenScr= 4128768 LnRSAI= 1437856
LnScr1= 2621440 LExtra= 0 Total= 9785680
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(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= 7 LenV= 13421350502
LASXX= 783614 LTotXX= 783614 LenRXX= 1485573
LTotAB= 701959 MaxLAS= 1437856 LenRXY= 0
NonZer= 2269187 LenScr= 3932160 LnRSAI= 1437856
LnScr1= 2621440 LExtra= 0 Total= 9477029
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.1186815834D-01 E2= -0.3269355910D-01
alpha-beta T2 = 0.8364442178D-01 E2= -0.2483600122D+00
beta-beta T2 = 0.1186815834D-01 E2= -0.3269355910D-01
ANorm= 0.1052321595D+01
E2 = -0.3137471304D+00 EUMP2 = -0.79550950389556D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79237203259D+02 E(PMP2)= -0.79550950390D+02
Leave Link 804 at Thu Apr 4 18:08:31 2019, MaxMem= 13421772800 cpu: 17.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 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=15982924.
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= 5050 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.38462328D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.8008103D-02 conv= 1.00D-05.
RLE energy= -0.3078482383
E3= -0.32450403D-01 EROMP3= -0.79583400793D+02
E4(SDQ)= -0.39284236D-02 ROMP4(SDQ)= -0.79587329216D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.30773521 E(Corr)= -79.544938465
NORM(A)= 0.10501983D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4349070D-01 conv= 1.00D-05.
RLE energy= -0.3135965118
DE(Corr)= -0.33964961 E(CORR)= -79.576852869 Delta=-3.19D-02
NORM(A)= 0.10520597D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8521657D-01 conv= 1.00D-05.
RLE energy= -0.3346887130
DE(Corr)= -0.34108411 E(CORR)= -79.578287372 Delta=-1.43D-03
NORM(A)= 0.10602154D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7330412D-01 conv= 1.00D-05.
RLE energy= -0.3553597241
DE(Corr)= -0.34630251 E(CORR)= -79.583505765 Delta=-5.22D-03
NORM(A)= 0.10700772D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.1084441D-02 conv= 1.00D-05.
RLE energy= -0.3511116071
DE(Corr)= -0.35173195 E(CORR)= -79.588935205 Delta=-5.43D-03
NORM(A)= 0.10680040D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.2961693D-03 conv= 1.00D-05.
RLE energy= -0.3505229157
DE(Corr)= -0.35066876 E(CORR)= -79.587872017 Delta= 1.06D-03
NORM(A)= 0.10677194D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.2750298D-04 conv= 1.00D-05.
RLE energy= -0.3505263336
DE(Corr)= -0.35052380 E(CORR)= -79.587727060 Delta= 1.45D-04
NORM(A)= 0.10677219D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.9639951D-04 conv= 1.00D-05.
RLE energy= -0.3505251647
DE(Corr)= -0.35052616 E(CORR)= -79.587729417 Delta=-2.36D-06
NORM(A)= 0.10677205D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.9785135D-05 conv= 1.00D-05.
RLE energy= -0.3505251673
DE(Corr)= -0.35052504 E(CORR)= -79.587728299 Delta= 1.12D-06
NORM(A)= 0.10677205D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7032741D-05 conv= 1.00D-05.
RLE energy= -0.3505251527
DE(Corr)= -0.35052515 E(CORR)= -79.587728409 Delta=-1.10D-07
NORM(A)= 0.10677204D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.0319377D-06 conv= 1.00D-05.
RLE energy= -0.3505251093
DE(Corr)= -0.35052513 E(CORR)= -79.587728386 Delta= 2.23D-08
NORM(A)= 0.10677204D+01
CI/CC converged in 11 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05
Largest amplitude= 2.26D-02
Time for triples= 9320.89 seconds.
T4(CCSD)= -0.99595122D-02
T5(CCSD)= 0.21083722D-03
CCSD(T)= -0.79597477061D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:15:42 2019, MaxMem= 13421772800 cpu: 9965.2
(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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG)
(A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU)
(EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (EU)
(EU) (A1U) (EG) (EG) (A2U) (A1G) (A2G) (EU) (EU)
(EG) (EG) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U)
(EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU)
(EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
(A1U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG)
(EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU)
(EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU)
(EU)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400
Alpha occ. eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474
Alpha virt. eigenvalues -- 0.03840 0.05094 0.05369 0.05369 0.08253
Alpha virt. eigenvalues -- 0.08253 0.12419 0.14314 0.14314 0.15162
Alpha virt. eigenvalues -- 0.17502 0.17698 0.17698 0.20630 0.29561
Alpha virt. eigenvalues -- 0.29561 0.29998 0.29998 0.37708 0.37708
Alpha virt. eigenvalues -- 0.38128 0.38864 0.42010 0.42613 0.42613
Alpha virt. eigenvalues -- 0.46192 0.48164 0.48164 0.48464 0.54857
Alpha virt. eigenvalues -- 0.54857 0.58032 0.58112 0.58787 0.61441
Alpha virt. eigenvalues -- 0.61441 0.63101 0.63101 0.65733 0.65733
Alpha virt. eigenvalues -- 0.71721 0.72394 0.73247 0.73247 0.74325
Alpha virt. eigenvalues -- 0.79902 0.79902 0.90554 0.90554 1.02467
Alpha virt. eigenvalues -- 1.02467 1.11229 1.15094 1.21835 1.21835
Alpha virt. eigenvalues -- 1.27246 1.36400 1.44887 1.44887 1.51953
Alpha virt. eigenvalues -- 1.51953 1.78582 1.78582 1.89925 1.91055
Alpha virt. eigenvalues -- 1.91303 1.94700 1.94700 2.03940 2.03940
Alpha virt. eigenvalues -- 2.10630 2.19262 2.19262 2.20141 2.24808
Alpha virt. eigenvalues -- 2.24808 2.25963 2.25963 2.44911 2.49094
Alpha virt. eigenvalues -- 2.61725 2.61725 2.68304 2.68304 2.83707
Alpha virt. eigenvalues -- 2.87812 2.92547 2.94549 2.94549 3.13483
Alpha virt. eigenvalues -- 3.13483
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
Eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400
1 1 C 1S 0.70535 0.70555 -0.14092 -0.11977 0.00000
2 2S 0.01472 0.01517 0.27667 0.25468 0.00000
3 3S -0.01901 -0.03061 0.10901 0.04329 0.00000
4 4S -0.00573 -0.00863 0.00175 0.12210 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.30318
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00009 0.00017 -0.06270 0.12161 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.11657
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00201 0.01291 -0.06803 0.11130 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00483
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00018 0.00214 -0.01252 -0.03132 0.00000
14 8D 0 -0.00023 -0.00013 0.01549 -0.01540 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
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 -0.01537
19 9D 0 0.00054 -0.00320 0.01192 -0.01293 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01638
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 0.03384
24 2 C 1S 0.70535 -0.70555 -0.14092 0.11977 0.00000
25 2S 0.01472 -0.01517 0.27667 -0.25468 0.00000
26 3S -0.01901 0.03061 0.10901 -0.04329 0.00000
27 4S -0.00573 0.00863 0.00175 -0.12210 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.30318
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00009 0.00017 0.06270 0.12161 0.00000
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33 6PZ 0.00201 0.01291 0.06803 0.11130 0.00000
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35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00018 0.00214 0.01252 -0.03132 0.00000
37 8D 0 -0.00023 0.00013 0.01549 0.01540 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.01537
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44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.03384
47 3 H 1S 0.00021 0.00037 0.12097 0.16197 0.00000
48 2S 0.00652 0.00198 0.02704 0.02482 0.00000
49 3S 0.00065 -0.00012 0.00084 0.00512 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00815
51 4PY 0.00020 0.00018 -0.01603 -0.01866 0.00000
52 4PZ 0.00007 -0.00003 -0.00637 -0.00497 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.01481
54 5PY -0.00166 -0.00081 -0.01028 -0.00677 0.00000
55 5PZ -0.00101 -0.00067 0.00675 -0.00849 0.00000
56 4 H 1S 0.00021 0.00037 0.12097 0.16197 -0.21303
57 2S 0.00652 0.00198 0.02704 0.02482 -0.10679
58 3S 0.00065 -0.00012 0.00084 0.00512 -0.00013
59 4PX -0.00017 -0.00016 0.01388 0.01616 -0.00666
60 4PY -0.00010 -0.00009 0.00802 0.00933 -0.00855
61 4PZ 0.00007 -0.00003 -0.00637 -0.00497 0.00637
62 5PX 0.00144 0.00070 0.00890 0.00586 -0.01155
63 5PY 0.00083 0.00040 0.00514 0.00338 0.00188
64 5PZ -0.00101 -0.00067 0.00675 -0.00849 -0.00785
65 5 H 1S 0.00021 0.00037 0.12097 0.16197 0.21303
66 2S 0.00652 0.00198 0.02704 0.02482 0.10679
67 3S 0.00065 -0.00012 0.00084 0.00512 0.00013
68 4PX 0.00017 0.00016 -0.01388 -0.01616 -0.00666
69 4PY -0.00010 -0.00009 0.00802 0.00933 0.00855
70 4PZ 0.00007 -0.00003 -0.00637 -0.00497 -0.00637
71 5PX -0.00144 -0.00070 -0.00890 -0.00586 -0.01155
72 5PY 0.00083 0.00040 0.00514 0.00338 -0.00188
73 5PZ -0.00101 -0.00067 0.00675 -0.00849 0.00785
74 6 H 1S 0.00021 -0.00037 0.12097 -0.16197 0.00000
75 2S 0.00652 -0.00198 0.02704 -0.02482 0.00000
76 3S 0.00065 0.00012 0.00084 -0.00512 0.00000
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00815
78 4PY -0.00020 0.00018 0.01603 -0.01866 0.00000
79 4PZ -0.00007 -0.00003 0.00637 -0.00497 0.00000
80 5PX 0.00000 0.00000 0.00000 0.00000 -0.01481
81 5PY 0.00166 -0.00081 0.01028 -0.00677 0.00000
82 5PZ 0.00101 -0.00067 -0.00675 -0.00849 0.00000
83 7 H 1S 0.00021 -0.00037 0.12097 -0.16197 -0.21303
84 2S 0.00652 -0.00198 0.02704 -0.02482 -0.10679
85 3S 0.00065 0.00012 0.00084 -0.00512 -0.00013
86 4PX -0.00017 0.00016 0.01388 -0.01616 -0.00666
87 4PY 0.00010 -0.00009 -0.00802 0.00933 0.00855
88 4PZ -0.00007 -0.00003 0.00637 -0.00497 -0.00637
89 5PX 0.00144 -0.00070 0.00890 -0.00586 -0.01155
90 5PY -0.00083 0.00040 -0.00514 0.00338 -0.00188
91 5PZ 0.00101 -0.00067 -0.00675 -0.00849 0.00785
92 8 H 1S 0.00021 -0.00037 0.12097 -0.16197 0.21303
93 2S 0.00652 -0.00198 0.02704 -0.02482 0.10679
94 3S 0.00065 0.00012 0.00084 -0.00512 0.00013
95 4PX 0.00017 -0.00016 -0.01388 0.01616 -0.00666
96 4PY 0.00010 -0.00009 -0.00802 0.00933 -0.00855
97 4PZ -0.00007 -0.00003 0.00637 -0.00497 0.00637
98 5PX -0.00144 0.00070 -0.00890 0.00586 -0.01155
99 5PY -0.00083 0.00040 -0.00514 0.00338 0.00188
100 5PZ 0.00101 -0.00067 -0.00675 -0.00849 -0.00785
6 7 8 9 10
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
Eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474 0.03840
1 1 C 1S 0.00000 0.01610 0.00000 0.00000 -0.02345
2 2S 0.00000 -0.03713 0.00000 0.00000 0.01038
3 3S 0.00000 -0.08726 0.00000 0.00000 0.77716
4 4S 0.00000 -0.00358 0.00000 0.00000 2.41989
5 5PX 0.00000 0.00000 0.30161 0.00000 0.00000
6 5PY 0.30318 0.00000 0.00000 0.30161 0.00000
7 5PZ 0.00000 0.40068 0.00000 0.00000 0.04708
8 6PX 0.00000 0.00000 0.04407 0.00000 0.00000
9 6PY 0.11657 0.00000 0.00000 0.04407 0.00000
10 6PZ 0.00000 0.20386 0.00000 0.00000 0.17078
11 7PX 0.00000 0.00000 0.00250 0.00000 0.00000
12 7PY 0.00483 0.00000 0.00000 0.00250 0.00000
13 7PZ 0.00000 0.01354 0.00000 0.00000 0.20242
14 8D 0 0.00000 -0.02734 0.00000 0.00000 -0.00028
15 8D+1 0.00000 0.00000 0.02680 0.00000 0.00000
16 8D-1 -0.00003 0.00000 0.00000 0.02680 0.00000
17 8D+2 -0.01537 0.00000 0.00000 -0.01981 0.00000
18 8D-2 0.00000 0.00000 -0.01981 0.00000 0.00000
19 9D 0 0.00000 -0.00209 0.00000 0.00000 -0.05759
20 9D+1 0.00000 0.00000 0.00257 0.00000 0.00000
21 9D-1 -0.01638 0.00000 0.00000 0.00257 0.00000
22 9D+2 0.03384 0.00000 0.00000 0.02555 0.00000
23 9D-2 0.00000 0.00000 0.02555 0.00000 0.00000
24 2 C 1S 0.00000 0.01610 0.00000 0.00000 -0.02345
25 2S 0.00000 -0.03713 0.00000 0.00000 0.01038
26 3S 0.00000 -0.08726 0.00000 0.00000 0.77716
27 4S 0.00000 -0.00358 0.00000 0.00000 2.41989
28 5PX 0.00000 0.00000 -0.30161 0.00000 0.00000
29 5PY 0.30318 0.00000 0.00000 -0.30161 0.00000
30 5PZ 0.00000 -0.40068 0.00000 0.00000 -0.04708
31 6PX 0.00000 0.00000 -0.04407 0.00000 0.00000
32 6PY 0.11657 0.00000 0.00000 -0.04407 0.00000
33 6PZ 0.00000 -0.20386 0.00000 0.00000 -0.17078
34 7PX 0.00000 0.00000 -0.00250 0.00000 0.00000
35 7PY 0.00483 0.00000 0.00000 -0.00250 0.00000
36 7PZ 0.00000 -0.01354 0.00000 0.00000 -0.20242
37 8D 0 0.00000 -0.02734 0.00000 0.00000 -0.00028
38 8D+1 0.00000 0.00000 0.02680 0.00000 0.00000
39 8D-1 0.00003 0.00000 0.00000 0.02680 0.00000
40 8D+2 0.01537 0.00000 0.00000 -0.01981 0.00000
41 8D-2 0.00000 0.00000 -0.01981 0.00000 0.00000
42 9D 0 0.00000 -0.00209 0.00000 0.00000 -0.05759
43 9D+1 0.00000 0.00000 0.00257 0.00000 0.00000
44 9D-1 0.01638 0.00000 0.00000 0.00257 0.00000
45 9D+2 -0.03384 0.00000 0.00000 0.02555 0.00000
46 9D-2 0.00000 0.00000 0.02555 0.00000 0.00000
47 3 H 1S 0.24599 0.11210 0.00000 0.28723 0.00851
48 2S 0.12331 0.06234 0.00000 0.31175 -0.57299
49 3S 0.00014 0.00266 0.00000 0.00857 -0.71487
50 4PX 0.00000 0.00000 0.00985 0.00000 0.00000
51 4PY -0.01159 -0.00957 0.00000 -0.01076 -0.00058
52 4PZ -0.00736 0.00692 0.00000 -0.01013 0.00004
53 5PX 0.00000 0.00000 -0.00807 0.00000 0.00000
54 5PY -0.01047 -0.00698 0.00000 -0.05388 0.09054
55 5PZ 0.00907 -0.00981 0.00000 -0.03257 0.08608
56 4 H 1S -0.12299 0.11210 -0.24875 -0.14361 0.00851
57 2S -0.06166 0.06234 -0.26999 -0.15588 -0.57299
58 3S -0.00007 0.00266 -0.00742 -0.00429 -0.71487
59 4PX -0.00855 0.00828 -0.00561 -0.00893 0.00050
60 4PY 0.00322 0.00478 -0.00893 0.00470 0.00029
61 4PZ 0.00368 0.00692 0.00877 0.00506 0.00004
62 5PX 0.00188 0.00604 -0.04243 -0.01984 -0.07841
63 5PY -0.01372 0.00349 -0.01984 -0.01952 -0.04527
64 5PZ -0.00453 -0.00981 0.02821 0.01628 0.08608
65 5 H 1S -0.12299 0.11210 0.24875 -0.14361 0.00851
66 2S -0.06166 0.06234 0.26999 -0.15588 -0.57299
67 3S -0.00007 0.00266 0.00742 -0.00429 -0.71487
68 4PX 0.00855 -0.00828 -0.00561 0.00893 -0.00050
69 4PY 0.00322 0.00478 0.00893 0.00470 0.00029
70 4PZ 0.00368 0.00692 -0.00877 0.00506 0.00004
71 5PX -0.00188 -0.00604 -0.04243 0.01984 0.07841
72 5PY -0.01372 0.00349 0.01984 -0.01952 -0.04527
73 5PZ -0.00453 -0.00981 -0.02821 0.01628 0.08608
74 6 H 1S -0.24599 0.11210 0.00000 0.28723 0.00851
75 2S -0.12331 0.06234 0.00000 0.31175 -0.57299
76 3S -0.00014 0.00266 0.00000 0.00857 -0.71487
77 4PX 0.00000 0.00000 -0.00985 0.00000 0.00000
78 4PY -0.01159 0.00957 0.00000 0.01076 0.00058
79 4PZ -0.00736 -0.00692 0.00000 0.01013 -0.00004
80 5PX 0.00000 0.00000 0.00807 0.00000 0.00000
81 5PY -0.01047 0.00698 0.00000 0.05388 -0.09054
82 5PZ 0.00907 0.00981 0.00000 0.03257 -0.08608
83 7 H 1S 0.12299 0.11210 0.24875 -0.14361 0.00851
84 2S 0.06166 0.06234 0.26999 -0.15588 -0.57299
85 3S 0.00007 0.00266 0.00742 -0.00429 -0.71487
86 4PX 0.00855 0.00828 0.00561 -0.00893 0.00050
87 4PY 0.00322 -0.00478 -0.00893 -0.00470 -0.00029
88 4PZ 0.00368 -0.00692 0.00877 -0.00506 -0.00004
89 5PX -0.00188 0.00604 0.04243 -0.01984 -0.07841
90 5PY -0.01372 -0.00349 -0.01984 0.01952 0.04527
91 5PZ -0.00453 0.00981 0.02821 -0.01628 -0.08608
92 8 H 1S 0.12299 0.11210 -0.24875 -0.14361 0.00851
93 2S 0.06166 0.06234 -0.26999 -0.15588 -0.57299
94 3S 0.00007 0.00266 -0.00742 -0.00429 -0.71487
95 4PX -0.00855 -0.00828 0.00561 0.00893 -0.00050
96 4PY 0.00322 -0.00478 0.00893 -0.00470 -0.00029
97 4PZ 0.00368 -0.00692 -0.00877 -0.00506 -0.00004
98 5PX 0.00188 -0.00604 0.04243 0.01984 0.07841
99 5PY -0.01372 -0.00349 0.01984 0.01952 0.04527
100 5PZ -0.00453 0.00981 -0.02821 -0.01628 -0.08608
11 12 13 14 15
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 0.05094 0.05369 0.05369 0.08253 0.08253
1 1 C 1S -0.01788 0.00000 0.00000 0.00000 0.00000
2 2S 0.03894 0.00000 0.00000 0.00000 0.00000
3 3S 0.23824 0.00000 0.00000 0.00000 0.00000
4 4S 3.14589 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.04455 0.00000 0.04420 0.00000
6 5PY 0.00000 0.00000 -0.04455 0.00000 -0.04420
7 5PZ 0.00251 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.36058 0.00000 0.05145 0.00000
9 6PY 0.00000 0.00000 -0.36058 0.00000 -0.05145
10 6PZ 0.99872 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 1.26278 0.00000 2.13599 0.00000
12 7PY 0.00000 0.00000 -1.26278 0.00000 -2.13599
13 7PZ 0.77806 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.01485 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00239 0.00000 -0.00125 0.00000
16 8D-1 0.00000 0.00000 -0.00239 0.00000 0.00125
17 8D+2 0.00000 0.00000 0.00600 0.00000 0.00245
18 8D-2 0.00000 -0.00600 0.00000 -0.00245 0.00000
19 9D 0 -0.20820 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.01735 0.00000 0.17541 0.00000
21 9D-1 0.00000 0.00000 -0.01735 0.00000 -0.17541
22 9D+2 0.00000 0.00000 -0.00911 0.00000 -0.09104
23 9D-2 0.00000 0.00911 0.00000 0.09104 0.00000
24 2 C 1S 0.01788 0.00000 0.00000 0.00000 0.00000
25 2S -0.03894 0.00000 0.00000 0.00000 0.00000
26 3S -0.23824 0.00000 0.00000 0.00000 0.00000
27 4S -3.14589 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.04455 0.00000 -0.04420 0.00000
29 5PY 0.00000 0.00000 -0.04455 0.00000 0.04420
30 5PZ 0.00251 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.36058 0.00000 -0.05145 0.00000
32 6PY 0.00000 0.00000 -0.36058 0.00000 0.05145
33 6PZ 0.99872 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 1.26278 0.00000 -2.13599 0.00000
35 7PY 0.00000 0.00000 -1.26278 0.00000 2.13599
36 7PZ 0.77806 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.01485 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 -0.00239 0.00000 -0.00125 0.00000
39 8D-1 0.00000 0.00000 0.00239 0.00000 0.00125
40 8D+2 0.00000 0.00000 -0.00600 0.00000 0.00245
41 8D-2 0.00000 0.00600 0.00000 -0.00245 0.00000
42 9D 0 0.20820 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 -0.01735 0.00000 0.17541 0.00000
44 9D-1 0.00000 0.00000 0.01735 0.00000 -0.17541
45 9D+2 0.00000 0.00000 0.00911 0.00000 -0.09104
46 9D-2 0.00000 -0.00911 0.00000 0.09104 0.00000
47 3 H 1S 0.00198 0.00000 -0.00983 0.00000 -0.01348
48 2S -0.74419 0.00000 0.59422 0.00000 0.16297
49 3S -1.59660 0.00000 3.31590 0.00000 5.08924
50 4PX 0.00000 0.00080 0.00000 0.00584 0.00000
51 4PY 0.00069 0.00000 -0.00166 0.00000 0.00412
52 4PZ -0.00369 0.00000 0.00300 0.00000 0.00486
53 5PX 0.00000 -0.09146 0.00000 -0.15726 0.00000
54 5PY 0.17210 0.00000 -0.12903 0.00000 -0.08505
55 5PZ -0.00366 0.00000 -0.12547 0.00000 0.07598
56 4 H 1S 0.00198 -0.00852 0.00492 -0.01168 0.00674
57 2S -0.74419 0.51461 -0.29711 0.14113 -0.08148
58 3S -1.59660 2.87165 -1.65795 4.40741 -2.54462
59 4PX -0.00060 0.00145 -0.00037 -0.00163 0.00432
60 4PY -0.00035 0.00037 -0.00102 -0.00432 -0.00335
61 4PZ -0.00369 0.00260 -0.00150 0.00421 -0.00243
62 5PX -0.14905 0.07391 -0.09548 0.02447 -0.10492
63 5PY -0.08605 0.09548 0.03633 0.10492 0.09668
64 5PZ -0.00366 -0.10866 0.06274 0.06580 -0.03799
65 5 H 1S 0.00198 0.00852 0.00492 0.01168 0.00674
66 2S -0.74419 -0.51461 -0.29711 -0.14113 -0.08148
67 3S -1.59660 -2.87165 -1.65795 -4.40741 -2.54462
68 4PX 0.00060 0.00145 0.00037 -0.00163 -0.00432
69 4PY -0.00035 -0.00037 -0.00102 0.00432 -0.00335
70 4PZ -0.00369 -0.00260 -0.00150 -0.00421 -0.00243
71 5PX 0.14905 0.07391 0.09548 0.02447 0.10492
72 5PY -0.08605 -0.09548 0.03633 -0.10492 0.09668
73 5PZ -0.00366 0.10866 0.06274 -0.06580 -0.03799
74 6 H 1S -0.00198 0.00000 0.00983 0.00000 -0.01348
75 2S 0.74419 0.00000 -0.59422 0.00000 0.16297
76 3S 1.59660 0.00000 -3.31590 0.00000 5.08924
77 4PX 0.00000 0.00080 0.00000 -0.00584 0.00000
78 4PY 0.00069 0.00000 -0.00166 0.00000 -0.00412
79 4PZ -0.00369 0.00000 0.00300 0.00000 -0.00486
80 5PX 0.00000 -0.09146 0.00000 0.15726 0.00000
81 5PY 0.17210 0.00000 -0.12903 0.00000 0.08505
82 5PZ -0.00366 0.00000 -0.12547 0.00000 -0.07598
83 7 H 1S -0.00198 -0.00852 -0.00492 0.01168 0.00674
84 2S 0.74419 0.51461 0.29711 -0.14113 -0.08148
85 3S 1.59660 2.87165 1.65795 -4.40741 -2.54462
86 4PX 0.00060 0.00145 0.00037 0.00163 0.00432
87 4PY -0.00035 -0.00037 -0.00102 -0.00432 0.00335
88 4PZ -0.00369 -0.00260 -0.00150 0.00421 0.00243
89 5PX 0.14905 0.07391 0.09548 -0.02447 -0.10492
90 5PY -0.08605 -0.09548 0.03633 0.10492 -0.09668
91 5PZ -0.00366 0.10866 0.06274 0.06580 0.03799
92 8 H 1S -0.00198 0.00852 -0.00492 -0.01168 0.00674
93 2S 0.74419 -0.51461 0.29711 0.14113 -0.08148
94 3S 1.59660 -2.87165 1.65795 4.40741 -2.54462
95 4PX -0.00060 0.00145 -0.00037 0.00163 -0.00432
96 4PY -0.00035 0.00037 -0.00102 0.00432 0.00335
97 4PZ -0.00369 0.00260 -0.00150 -0.00421 0.00243
98 5PX -0.14905 0.07391 -0.09548 -0.02447 0.10492
99 5PY -0.08605 0.09548 0.03633 -0.10492 -0.09668
100 5PZ -0.00366 -0.10866 0.06274 -0.06580 0.03799
16 17 18 19 20
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
Eigenvalues -- 0.12419 0.14314 0.14314 0.15162 0.17502
1 1 C 1S -0.01117 0.00000 0.00000 -0.03031 0.02602
2 2S 0.03357 0.00000 0.00000 0.02659 -0.18929
3 3S 0.05005 0.00000 0.00000 0.72256 1.96730
4 4S 0.55939 0.00000 0.00000 13.51306 5.51920
5 5PX 0.00000 -0.05090 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.05090 0.00000 0.00000
7 5PZ -0.05220 0.00000 0.00000 -0.00102 -0.08978
8 6PX 0.00000 0.94880 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.94880 0.00000 0.00000
10 6PZ 0.18001 0.00000 0.00000 -1.48852 0.40304
11 7PX 0.00000 4.37234 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 4.37234 0.00000 0.00000
13 7PZ 1.88277 0.00000 0.00000 -8.24908 0.68051
14 8D 0 0.01276 0.00000 0.00000 -0.00089 -0.01168
15 8D+1 0.00000 -0.00601 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00601 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00499 0.00000 0.00000
18 8D-2 0.00000 0.00499 0.00000 0.00000 0.00000
19 9D 0 0.04994 0.00000 0.00000 0.36876 -0.17733
20 9D+1 0.00000 0.40413 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.40413 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.11449 0.00000 0.00000
23 9D-2 0.00000 -0.11449 0.00000 0.00000 0.00000
24 2 C 1S -0.01117 0.00000 0.00000 0.03031 0.02602
25 2S 0.03357 0.00000 0.00000 -0.02659 -0.18929
26 3S 0.05005 0.00000 0.00000 -0.72256 1.96730
27 4S 0.55939 0.00000 0.00000 -13.51306 5.51920
28 5PX 0.00000 0.05090 0.00000 0.00000 0.00000
29 5PY 0.00000 0.00000 0.05090 0.00000 0.00000
30 5PZ 0.05220 0.00000 0.00000 -0.00102 0.08978
31 6PX 0.00000 -0.94880 0.00000 0.00000 0.00000
32 6PY 0.00000 0.00000 -0.94880 0.00000 0.00000
33 6PZ -0.18001 0.00000 0.00000 -1.48852 -0.40304
34 7PX 0.00000 -4.37234 0.00000 0.00000 0.00000
35 7PY 0.00000 0.00000 -4.37234 0.00000 0.00000
36 7PZ -1.88277 0.00000 0.00000 -8.24908 -0.68051
37 8D 0 0.01276 0.00000 0.00000 0.00089 -0.01168
38 8D+1 0.00000 -0.00601 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.00601 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00499 0.00000 0.00000
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85 3S -0.14669 -2.76650 1.59724 -3.12466 -0.97134
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93 2S 0.10280 2.09207 1.20786 -0.42125 -1.73186
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21 22 23 24 25
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
Eigenvalues -- 0.17698 0.17698 0.20630 0.29561 0.29561
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87 4PY -0.00740 -0.00878 -0.01235 0.00259 -0.00094
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26 27 28 29 30
(EU)--V (EU)--V (EU)--V (EU)--V (A2U)--V
Eigenvalues -- 0.29998 0.29998 0.37708 0.37708 0.38128
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31 32 33 34 35
(A1G)--V (A2U)--V (EG)--V (EG)--V (A1G)--V
Eigenvalues -- 0.38864 0.42010 0.42613 0.42613 0.46192
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87 4PY 0.00184 -0.00614 0.01186 -0.00444 0.00823
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91 5PZ -0.76021 -0.11622 0.36643 0.21156 0.26375
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93 2S -1.25771 3.91870 4.77318 -2.75580 -2.41210
94 3S -0.22738 0.68275 1.24912 -0.72118 -0.61298
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36 37 38 39 40
(EU)--V (EU)--V (A1U)--V (EG)--V (EG)--V
Eigenvalues -- 0.48164 0.48164 0.48464 0.54857 0.54857
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90 5PY 0.20470 -0.74025 -0.74593 -0.62935 0.39628
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41 42 43 44 45
(A2U)--V (A1G)--V (A2G)--V (EU)--V (EU)--V
Eigenvalues -- 0.58032 0.58112 0.58787 0.61441 0.61441
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84 2S 3.68130 -3.01137 0.00000 1.10480 1.91357
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46 47 48 49 50
(EG)--V (EG)--V (EG)--V (EG)--V (A2U)--V
Eigenvalues -- 0.63101 0.63101 0.65733 0.65733 0.71721
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84 2S -11.21002 -6.47211 -3.28635 -5.69213 2.20596
85 3S -0.35878 -0.20714 0.98181 1.70054 0.90723
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87 4PY 0.00500 -0.01181 -0.02541 0.02049 0.00183
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90 5PY 1.95192 1.53038 1.83432 -0.03436 -0.14419
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92 8 H 1S 0.03172 -0.01831 0.05548 -0.09610 -0.02085
93 2S 11.21002 -6.47211 -3.28635 5.69213 2.20596
94 3S 0.35878 -0.20714 0.98181 -1.70054 0.90723
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100 5PZ 1.94580 -1.12341 -0.63288 1.09618 -0.52569
51 52 53 54 55
(A1G)--V (EU)--V (EU)--V (A2U)--V (EU)--V
Eigenvalues -- 0.72394 0.73247 0.73247 0.74325 0.79902
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84 2S -1.66810 5.89915 10.21762 5.76448 -1.11740
85 3S -0.15950 -0.02352 -0.04073 0.27688 0.16591
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87 4PY 0.00168 0.01995 0.00132 0.00388 0.00598
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93 2S -1.66810 5.89915 -10.21762 5.76448 1.11740
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56 57 58 59 60
(EU)--V (EG)--V (EG)--V (EG)--V (EG)--V
Eigenvalues -- 0.79902 0.90554 0.90554 1.02467 1.02467
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73 5PZ 0.58314 -0.11821 -0.20474 0.27137 -0.47003
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61 62 63 64 65
(A1G)--V (A2U)--V (EU)--V (EU)--V (A1G)--V
Eigenvalues -- 1.11229 1.15094 1.21835 1.21835 1.27246
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76 3S -0.31801 0.08657 -1.73309 0.00000 -0.01398
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81 5PY -0.07052 0.88841 -1.90610 0.00000 -0.14527
82 5PZ 0.24991 0.01634 -1.46626 0.00000 0.22117
83 7 H 1S 0.45850 -0.43331 -0.02830 -0.04902 -0.29753
84 2S -1.76766 4.63580 3.61514 6.26161 -0.63763
85 3S -0.31801 0.08657 0.86654 1.50090 -0.01398
86 4PX -0.13106 0.14138 0.10477 0.17422 0.03234
87 4PY 0.07567 -0.08163 -0.05324 -0.10477 -0.01867
88 4PZ -0.02755 0.00445 0.03371 0.05838 -0.07723
89 5PX -0.06107 0.76939 1.19881 1.21397 -0.12581
90 5PY 0.03526 -0.44421 0.17030 -1.19881 0.07264
91 5PZ 0.24991 0.01634 0.73313 1.26982 0.22117
92 8 H 1S 0.45850 -0.43331 -0.02830 0.04902 -0.29753
93 2S -1.76766 4.63580 3.61514 -6.26161 -0.63763
94 3S -0.31801 0.08657 0.86654 -1.50090 -0.01398
95 4PX 0.13106 -0.14138 -0.10477 0.17422 -0.03234
96 4PY 0.07567 -0.08163 -0.05324 0.10477 -0.01867
97 4PZ -0.02755 0.00445 0.03371 -0.05838 -0.07723
98 5PX 0.06107 -0.76939 -1.19881 1.21397 0.12581
99 5PY 0.03526 -0.44421 0.17030 1.19881 0.07264
100 5PZ 0.24991 0.01634 0.73313 -1.26982 0.22117
66 67 68 69 70
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 1.36400 1.44887 1.44887 1.51953 1.51953
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2 2S 0.35077 0.00000 0.00000 0.00000 0.00000
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36 7PZ 1.89593 0.00000 0.00000 0.00000 0.00000
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41 8D-2 0.00000 0.00000 -0.28125 0.34685 0.00000
42 9D 0 3.78750 0.00000 0.00000 0.00000 0.00000
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44 9D-1 0.00000 1.87020 0.00000 0.00000 0.40394
45 9D+2 0.00000 -2.05018 0.00000 0.00000 1.79910
46 9D-2 0.00000 0.00000 2.05018 -1.79910 0.00000
47 3 H 1S -0.45921 0.78522 0.00000 0.00000 0.72773
48 2S -6.31291 4.10235 0.00000 0.00000 7.05961
49 3S -1.00174 0.38675 0.00000 0.00000 -0.11338
50 4PX 0.00000 0.00000 0.01418 0.16422 0.00000
51 4PY -0.02757 0.04286 0.00000 0.00000 -0.07671
52 4PZ 0.01341 0.03907 0.00000 0.00000 0.10449
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54 5PY 1.77571 -0.67959 0.00000 0.00000 -1.47680
55 5PZ 0.14258 0.57978 0.00000 0.00000 -1.52764
56 4 H 1S -0.45921 -0.39261 0.68002 0.63023 -0.36387
57 2S -6.31291 -2.05118 3.55274 6.11380 -3.52981
58 3S -1.00174 -0.19337 0.33493 -0.09819 0.05669
59 4PX 0.02387 0.02470 -0.02860 0.09858 0.03790
60 4PY 0.01378 0.00008 -0.02470 -0.03790 -0.14234
61 4PZ 0.01341 -0.01954 0.03384 0.09049 -0.05224
62 5PX -1.53781 -0.19685 0.56594 1.16918 -0.53282
63 5PY -0.88785 -0.33865 0.19685 0.53282 -0.55393
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65 5 H 1S -0.45921 -0.39261 -0.68002 -0.63023 -0.36387
66 2S -6.31291 -2.05118 -3.55274 -6.11380 -3.52981
67 3S -1.00174 -0.19337 -0.33493 0.09819 0.05669
68 4PX -0.02387 -0.02470 -0.02860 0.09858 -0.03790
69 4PY 0.01378 0.00008 0.02470 0.03790 -0.14234
70 4PZ 0.01341 -0.01954 -0.03384 -0.09049 -0.05224
71 5PX 1.53781 0.19685 0.56594 1.16918 0.53282
72 5PY -0.88785 -0.33865 -0.19685 -0.53282 -0.55393
73 5PZ 0.14258 -0.28989 -0.50210 1.32298 0.76382
74 6 H 1S 0.45921 -0.78522 0.00000 0.00000 0.72773
75 2S 6.31291 -4.10235 0.00000 0.00000 7.05961
76 3S 1.00174 -0.38675 0.00000 0.00000 -0.11338
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81 5PY 1.77571 -0.67959 0.00000 0.00000 1.47680
82 5PZ 0.14258 0.57978 0.00000 0.00000 1.52764
83 7 H 1S 0.45921 0.39261 0.68002 -0.63023 -0.36387
84 2S 6.31291 2.05118 3.55274 -6.11380 -3.52981
85 3S 1.00174 0.19337 0.33493 0.09819 0.05669
86 4PX -0.02387 -0.02470 -0.02860 -0.09858 0.03790
87 4PY 0.01378 0.00008 0.02470 -0.03790 0.14234
88 4PZ 0.01341 -0.01954 -0.03384 0.09049 0.05224
89 5PX 1.53781 0.19685 0.56594 -1.16918 -0.53282
90 5PY -0.88785 -0.33865 -0.19685 0.53282 0.55393
91 5PZ 0.14258 -0.28989 -0.50210 -1.32298 -0.76382
92 8 H 1S 0.45921 0.39261 -0.68002 0.63023 -0.36387
93 2S 6.31291 2.05118 -3.55274 6.11380 -3.52981
94 3S 1.00174 0.19337 -0.33493 -0.09819 0.05669
95 4PX 0.02387 0.02470 -0.02860 -0.09858 -0.03790
96 4PY 0.01378 0.00008 -0.02470 0.03790 0.14234
97 4PZ 0.01341 -0.01954 0.03384 -0.09049 0.05224
98 5PX -1.53781 -0.19685 0.56594 -1.16918 0.53282
99 5PY -0.88785 -0.33865 0.19685 -0.53282 0.55393
100 5PZ 0.14258 -0.28989 0.50210 1.32298 -0.76382
71 72 73 74 75
(EU)--V (EU)--V (A1U)--V (A1G)--V (A2G)--V
Eigenvalues -- 1.78582 1.78582 1.89925 1.91055 1.91303
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12 7PY 0.00000 -0.07170 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.31054 0.00000
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23 9D-2 2.62915 0.00000 0.00000 0.00000 0.00000
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26 3S 0.00000 0.00000 0.00000 11.76587 0.00000
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41 8D-2 0.54432 0.00000 0.00000 0.00000 0.00000
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60 4PY 0.13045 -0.16974 0.40791 -0.02679 -0.41368
61 4PZ 0.11820 0.06825 0.00000 0.12943 0.00000
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63 5PY 0.76491 -0.87117 -0.30931 -0.58745 0.42575
64 5PZ 0.47783 0.27587 0.00000 0.54471 0.00000
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67 3S 0.04809 -0.02776 0.00000 -0.44351 0.00000
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69 4PY -0.13045 -0.16974 -0.40791 -0.02679 0.41368
70 4PZ -0.11820 0.06825 0.00000 0.12943 0.00000
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72 5PY -0.76491 -0.87117 0.30931 -0.58745 -0.42575
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82 5PZ 0.00000 -0.55174 0.00000 -0.54471 0.00000
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85 3S -0.04809 0.02776 0.00000 -0.44351 0.00000
86 4PX -0.01910 -0.13045 -0.23551 -0.04641 -0.23884
87 4PY -0.13045 -0.16974 -0.40791 0.02679 -0.41368
88 4PZ -0.11820 0.06825 0.00000 -0.12943 0.00000
89 5PX 0.01207 -0.76491 0.17858 -1.01750 0.24580
90 5PY -0.76491 -0.87117 0.30931 0.58745 0.42575
91 5PZ -0.47783 0.27587 0.00000 -0.54471 0.00000
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100 5PZ 0.47783 0.27587 0.00000 -0.54471 0.00000
76 77 78 79 80
(EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V
Eigenvalues -- 1.94700 1.94700 2.03940 2.03940 2.10630
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88 4PZ 0.19454 0.33695 0.52447 0.30280 0.16281
89 5PX -1.57230 -1.55007 0.72630 0.21654 -0.53528
90 5PY -0.26546 1.57230 -0.21654 -0.47626 0.30905
91 5PZ 0.09671 0.16751 0.07742 0.04470 0.27230
92 8 H 1S -0.11936 0.20674 0.04369 -0.02522 -0.43225
93 2S -3.33540 5.77708 -1.54472 0.89185 -1.10468
94 3S -0.41895 0.72565 0.34015 -0.19639 -0.06369
95 4PX 0.10465 -0.06359 -0.24533 -0.00677 -0.05297
96 4PY -0.05725 -0.10465 0.00677 0.25314 -0.03058
97 4PZ 0.19454 -0.33695 -0.52447 0.30280 0.16281
98 5PX 1.57230 -1.55007 0.72630 -0.21654 0.53528
99 5PY -0.26546 -1.57230 0.21654 -0.47626 0.30905
100 5PZ 0.09671 -0.16751 -0.07742 0.04470 0.27230
81 82 83 84 85
(EG)--V (EG)--V (A2U)--V (EG)--V (EG)--V
Eigenvalues -- 2.19262 2.19262 2.20141 2.24808 2.24808
1 1 C 1S 0.00000 0.00000 -0.11945 0.00000 0.00000
2 2S 0.00000 0.00000 -1.64840 0.00000 0.00000
3 3S 0.00000 0.00000 9.36802 0.00000 0.00000
4 4S 0.00000 0.00000 6.06240 0.00000 0.00000
5 5PX 0.00000 0.30163 0.00000 -0.30621 0.00000
6 5PY -0.30163 0.00000 0.00000 0.00000 0.30621
7 5PZ 0.00000 0.00000 0.10876 0.00000 0.00000
8 6PX 0.00000 -0.27407 0.00000 6.65299 0.00000
9 6PY 0.27407 0.00000 0.00000 0.00000 -6.65299
10 6PZ 0.00000 0.00000 4.66063 0.00000 0.00000
11 7PX 0.00000 -0.19741 0.00000 0.27787 0.00000
12 7PY 0.19741 0.00000 0.00000 0.00000 -0.27787
13 7PZ 0.00000 0.00000 -0.86116 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.27373 0.00000 0.00000
15 8D+1 0.00000 -0.40665 0.00000 0.12156 0.00000
16 8D-1 0.40665 0.00000 0.00000 0.00000 -0.12156
17 8D+2 -0.49932 0.00000 0.00000 0.00000 0.20811
18 8D-2 0.00000 0.49932 0.00000 -0.20811 0.00000
19 9D 0 0.00000 0.00000 -0.87055 0.00000 0.00000
20 9D+1 0.00000 0.87262 0.00000 -0.54150 0.00000
21 9D-1 -0.87262 0.00000 0.00000 0.00000 0.54150
22 9D+2 0.19287 0.00000 0.00000 0.00000 1.09022
23 9D-2 0.00000 -0.19287 0.00000 -1.09022 0.00000
24 2 C 1S 0.00000 0.00000 0.11945 0.00000 0.00000
25 2S 0.00000 0.00000 1.64840 0.00000 0.00000
26 3S 0.00000 0.00000 -9.36802 0.00000 0.00000
27 4S 0.00000 0.00000 -6.06240 0.00000 0.00000
28 5PX 0.00000 -0.30163 0.00000 0.30621 0.00000
29 5PY 0.30163 0.00000 0.00000 0.00000 -0.30621
30 5PZ 0.00000 0.00000 0.10876 0.00000 0.00000
31 6PX 0.00000 0.27407 0.00000 -6.65299 0.00000
32 6PY -0.27407 0.00000 0.00000 0.00000 6.65299
33 6PZ 0.00000 0.00000 4.66063 0.00000 0.00000
34 7PX 0.00000 0.19741 0.00000 -0.27787 0.00000
35 7PY -0.19741 0.00000 0.00000 0.00000 0.27787
36 7PZ 0.00000 0.00000 -0.86116 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.27373 0.00000 0.00000
38 8D+1 0.00000 -0.40665 0.00000 0.12156 0.00000
39 8D-1 0.40665 0.00000 0.00000 0.00000 -0.12156
40 8D+2 -0.49932 0.00000 0.00000 0.00000 0.20811
41 8D-2 0.00000 0.49932 0.00000 -0.20811 0.00000
42 9D 0 0.00000 0.00000 0.87055 0.00000 0.00000
43 9D+1 0.00000 0.87262 0.00000 -0.54150 0.00000
44 9D-1 -0.87262 0.00000 0.00000 0.00000 0.54150
45 9D+2 0.19287 0.00000 0.00000 0.00000 1.09022
46 9D-2 0.00000 -0.19287 0.00000 -1.09022 0.00000
47 3 H 1S -0.14315 0.00000 -0.49362 0.00000 1.04383
48 2S 1.10836 0.00000 -4.66506 0.00000 6.70825
49 3S -0.50243 0.00000 -0.17903 0.00000 -0.17071
50 4PX 0.00000 -0.55671 0.00000 -0.32665 0.00000
51 4PY -0.13532 0.00000 0.08789 0.00000 0.35122
52 4PZ -0.18411 0.00000 -0.32022 0.00000 -0.25560
53 5PX 0.00000 0.25411 0.00000 0.16453 0.00000
54 5PY -0.22562 0.00000 1.43380 0.00000 -1.94579
55 5PZ 0.32167 0.00000 0.83611 0.00000 -1.02632
56 4 H 1S 0.07158 -0.12397 -0.49362 0.90398 -0.52192
57 2S -0.55418 0.95986 -4.66506 5.80952 -3.35413
58 3S 0.25121 -0.43511 -0.17903 -0.14784 0.08535
59 4PX -0.29966 -0.03769 -0.07612 -0.34508 0.01064
60 4PY 0.38370 0.29966 -0.04395 -0.01064 0.33279
61 4PZ 0.09205 -0.15944 -0.32022 -0.22136 0.12780
62 5PX 0.01234 0.23274 -1.24171 1.50047 -0.77131
63 5PY -0.24698 -0.01234 -0.71690 0.77131 -0.60984
64 5PZ -0.16083 0.27857 0.83611 -0.88882 0.51316
65 5 H 1S 0.07158 0.12397 -0.49362 -0.90398 -0.52192
66 2S -0.55418 -0.95986 -4.66506 -5.80952 -3.35413
67 3S 0.25121 0.43511 -0.17903 0.14784 0.08535
68 4PX 0.29966 -0.03769 0.07612 -0.34508 -0.01064
69 4PY 0.38370 -0.29966 -0.04395 0.01064 0.33279
70 4PZ 0.09205 0.15944 -0.32022 0.22136 0.12780
71 5PX -0.01234 0.23274 1.24171 1.50047 0.77131
72 5PY -0.24698 0.01234 -0.71690 -0.77131 -0.60984
73 5PZ -0.16083 -0.27857 0.83611 0.88882 0.51316
74 6 H 1S -0.14315 0.00000 0.49362 0.00000 1.04383
75 2S 1.10836 0.00000 4.66506 0.00000 6.70825
76 3S -0.50243 0.00000 0.17903 0.00000 -0.17071
77 4PX 0.00000 0.55671 0.00000 0.32665 0.00000
78 4PY 0.13532 0.00000 0.08789 0.00000 -0.35122
79 4PZ 0.18411 0.00000 -0.32022 0.00000 0.25560
80 5PX 0.00000 -0.25411 0.00000 -0.16453 0.00000
81 5PY 0.22562 0.00000 1.43380 0.00000 1.94579
82 5PZ -0.32167 0.00000 0.83611 0.00000 1.02632
83 7 H 1S 0.07158 0.12397 0.49362 -0.90398 -0.52192
84 2S -0.55418 -0.95986 4.66506 -5.80952 -3.35413
85 3S 0.25121 0.43511 0.17903 0.14784 0.08535
86 4PX -0.29966 0.03769 0.07612 0.34508 0.01064
87 4PY -0.38370 0.29966 -0.04395 -0.01064 -0.33279
88 4PZ -0.09205 -0.15944 -0.32022 -0.22136 -0.12780
89 5PX 0.01234 -0.23274 1.24171 -1.50047 -0.77131
90 5PY 0.24698 -0.01234 -0.71690 0.77131 0.60984
91 5PZ 0.16083 0.27857 0.83611 -0.88882 -0.51316
92 8 H 1S 0.07158 -0.12397 0.49362 0.90398 -0.52192
93 2S -0.55418 0.95986 4.66506 5.80952 -3.35413
94 3S 0.25121 -0.43511 0.17903 -0.14784 0.08535
95 4PX 0.29966 0.03769 -0.07612 0.34508 -0.01064
96 4PY -0.38370 -0.29966 -0.04395 0.01064 -0.33279
97 4PZ -0.09205 0.15944 -0.32022 0.22136 -0.12780
98 5PX -0.01234 -0.23274 -1.24171 -1.50047 0.77131
99 5PY 0.24698 0.01234 -0.71690 -0.77131 0.60984
100 5PZ 0.16083 -0.27857 0.83611 0.88882 -0.51316
86 87 88 89 90
(EU)--V (EU)--V (A1G)--V (A2U)--V (EU)--V
Eigenvalues -- 2.25963 2.25963 2.44911 2.49094 2.61725
1 1 C 1S 0.00000 0.00000 -0.05355 -0.04618 0.00000
2 2S 0.00000 0.00000 -0.46907 0.34102 0.00000
3 3S 0.00000 0.00000 4.88176 1.66217 0.00000
4 4S 0.00000 0.00000 1.51142 1.40210 0.00000
5 5PX -0.43503 0.00000 0.00000 0.00000 0.35301
6 5PY 0.00000 0.43503 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.13543 -0.24494 0.00000
8 6PX 4.64147 0.00000 0.00000 0.00000 1.23737
9 6PY 0.00000 -4.64147 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 1.34176 -0.65120 0.00000
11 7PX 0.46795 0.00000 0.00000 0.00000 0.14823
12 7PY 0.00000 -0.46795 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.03167 -0.59565 0.00000
14 8D 0 0.00000 0.00000 0.47534 1.11893 0.00000
15 8D+1 0.35925 0.00000 0.00000 0.00000 0.36241
16 8D-1 0.00000 -0.35925 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.11883 0.00000 0.00000 0.00000
18 8D-2 -0.11883 0.00000 0.00000 0.00000 0.43442
19 9D 0 0.00000 0.00000 -0.79802 -0.50125 0.00000
20 9D+1 0.69442 0.00000 0.00000 0.00000 0.13667
21 9D-1 0.00000 -0.69442 0.00000 0.00000 0.00000
22 9D+2 0.00000 1.21282 0.00000 0.00000 0.00000
23 9D-2 -1.21282 0.00000 0.00000 0.00000 0.92748
24 2 C 1S 0.00000 0.00000 -0.05355 0.04618 0.00000
25 2S 0.00000 0.00000 -0.46907 -0.34102 0.00000
26 3S 0.00000 0.00000 4.88176 -1.66217 0.00000
27 4S 0.00000 0.00000 1.51142 -1.40210 0.00000
28 5PX -0.43503 0.00000 0.00000 0.00000 0.35301
29 5PY 0.00000 0.43503 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.13543 -0.24494 0.00000
31 6PX 4.64147 0.00000 0.00000 0.00000 1.23737
32 6PY 0.00000 -4.64147 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -1.34176 -0.65120 0.00000
34 7PX 0.46795 0.00000 0.00000 0.00000 0.14823
35 7PY 0.00000 -0.46795 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.03167 -0.59565 0.00000
37 8D 0 0.00000 0.00000 0.47534 -1.11893 0.00000
38 8D+1 -0.35925 0.00000 0.00000 0.00000 -0.36241
39 8D-1 0.00000 0.35925 0.00000 0.00000 0.00000
40 8D+2 0.00000 -0.11883 0.00000 0.00000 0.00000
41 8D-2 0.11883 0.00000 0.00000 0.00000 -0.43442
42 9D 0 0.00000 0.00000 -0.79802 0.50125 0.00000
43 9D+1 -0.69442 0.00000 0.00000 0.00000 -0.13667
44 9D-1 0.00000 0.69442 0.00000 0.00000 0.00000
45 9D+2 0.00000 -1.21282 0.00000 0.00000 0.00000
46 9D-2 1.21282 0.00000 0.00000 0.00000 -0.92748
47 3 H 1S 0.00000 0.81925 -0.21935 0.05718 0.00000
48 2S 0.00000 6.80788 -1.81606 -0.64752 0.00000
49 3S 0.00000 0.47365 -0.15594 0.15828 0.00000
50 4PX -0.26880 0.00000 0.00000 0.00000 -0.75026
51 4PY 0.00000 0.38679 0.26865 0.27601 0.00000
52 4PZ 0.00000 0.22152 -0.47885 -0.29440 0.00000
53 5PX 0.34129 0.00000 0.00000 0.00000 -0.29759
54 5PY 0.00000 -2.17126 0.29186 -0.02026 0.00000
55 5PZ 0.00000 -0.74594 0.35269 0.50816 0.00000
56 4 H 1S 0.70949 -0.40963 -0.21935 0.05718 -0.01345
57 2S 5.89580 -3.40394 -1.81606 -0.64752 1.23502
58 3S 0.41019 -0.23683 -0.15594 0.15828 0.12861
59 4PX -0.35730 0.05109 -0.23266 -0.23903 0.13393
60 4PY -0.05109 0.29830 -0.13433 -0.13801 0.51049
61 4PZ 0.19184 -0.11076 -0.47885 -0.29440 0.13197
62 5PX 1.71377 -0.79240 -0.25276 0.01754 0.32836
63 5PY 0.79240 -0.79878 -0.14593 0.01013 0.36139
64 5PZ -0.64600 0.37297 0.35269 0.50816 -0.24945
65 5 H 1S -0.70949 -0.40963 -0.21935 0.05718 0.01345
66 2S -5.89580 -3.40394 -1.81606 -0.64752 -1.23502
67 3S -0.41019 -0.23683 -0.15594 0.15828 -0.12861
68 4PX -0.35730 -0.05109 0.23266 0.23903 0.13393
69 4PY 0.05109 0.29830 -0.13433 -0.13801 -0.51049
70 4PZ -0.19184 -0.11076 -0.47885 -0.29440 -0.13197
71 5PX 1.71377 0.79240 0.25276 -0.01754 0.32836
72 5PY -0.79240 -0.79878 -0.14593 0.01013 -0.36139
73 5PZ 0.64600 0.37297 0.35269 0.50816 0.24945
74 6 H 1S 0.00000 -0.81925 -0.21935 -0.05718 0.00000
75 2S 0.00000 -6.80788 -1.81606 0.64752 0.00000
76 3S 0.00000 -0.47365 -0.15594 -0.15828 0.00000
77 4PX -0.26880 0.00000 0.00000 0.00000 -0.75026
78 4PY 0.00000 0.38679 -0.26865 0.27601 0.00000
79 4PZ 0.00000 0.22152 0.47885 -0.29440 0.00000
80 5PX 0.34129 0.00000 0.00000 0.00000 -0.29759
81 5PY 0.00000 -2.17126 -0.29186 -0.02026 0.00000
82 5PZ 0.00000 -0.74594 -0.35269 0.50816 0.00000
83 7 H 1S 0.70949 0.40963 -0.21935 -0.05718 -0.01345
84 2S 5.89580 3.40394 -1.81606 0.64752 1.23502
85 3S 0.41019 0.23683 -0.15594 -0.15828 0.12861
86 4PX -0.35730 -0.05109 -0.23266 0.23903 0.13393
87 4PY 0.05109 0.29830 0.13433 -0.13801 -0.51049
88 4PZ -0.19184 -0.11076 0.47885 -0.29440 -0.13197
89 5PX 1.71377 0.79240 -0.25276 -0.01754 0.32836
90 5PY -0.79240 -0.79878 0.14593 0.01013 -0.36139
91 5PZ 0.64600 0.37297 -0.35269 0.50816 0.24945
92 8 H 1S -0.70949 0.40963 -0.21935 -0.05718 0.01345
93 2S -5.89580 3.40394 -1.81606 0.64752 -1.23502
94 3S -0.41019 0.23683 -0.15594 -0.15828 -0.12861
95 4PX -0.35730 0.05109 0.23266 -0.23903 0.13393
96 4PY -0.05109 0.29830 0.13433 -0.13801 0.51049
97 4PZ 0.19184 -0.11076 0.47885 -0.29440 0.13197
98 5PX 1.71377 -0.79240 0.25276 0.01754 0.32836
99 5PY 0.79240 -0.79878 0.14593 0.01013 0.36139
100 5PZ -0.64600 0.37297 -0.35269 0.50816 -0.24945
91 92 93 94 95
(EU)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
Eigenvalues -- 2.61725 2.68304 2.68304 2.83707 2.87812
1 1 C 1S 0.00000 0.00000 0.00000 -0.19021 -0.03534
2 2S 0.00000 0.00000 0.00000 -0.58894 0.97924
3 3S 0.00000 0.00000 0.00000 12.44218 1.73401
4 4S 0.00000 0.00000 0.00000 4.62041 1.16346
5 5PX 0.00000 0.00000 -0.53233 0.00000 0.00000
6 5PY -0.35301 0.53233 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.55336 0.31739
8 6PX 0.00000 0.00000 -0.64789 0.00000 0.00000
9 6PY -1.23737 0.64789 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -9.45719 0.88671
11 7PX 0.00000 0.00000 -0.32579 0.00000 0.00000
12 7PY -0.14823 0.32579 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -1.42951 0.12363
14 8D 0 0.00000 0.00000 0.00000 -0.37144 -0.47099
15 8D+1 0.00000 0.00000 0.34406 0.00000 0.00000
16 8D-1 -0.36241 -0.34406 0.00000 0.00000 0.00000
17 8D+2 -0.43442 -0.74722 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.74722 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 2.59597 0.00473
20 9D+1 0.00000 0.00000 1.05381 0.00000 0.00000
21 9D-1 -0.13667 -1.05381 0.00000 0.00000 0.00000
22 9D+2 -0.92748 0.15443 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.15443 0.00000 0.00000
24 2 C 1S 0.00000 0.00000 0.00000 0.19021 -0.03534
25 2S 0.00000 0.00000 0.00000 0.58894 0.97924
26 3S 0.00000 0.00000 0.00000 -12.44218 1.73401
27 4S 0.00000 0.00000 0.00000 -4.62041 1.16346
28 5PX 0.00000 0.00000 0.53233 0.00000 0.00000
29 5PY -0.35301 -0.53233 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.55336 -0.31739
31 6PX 0.00000 0.00000 0.64789 0.00000 0.00000
32 6PY -1.23737 -0.64789 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 -9.45719 -0.88671
34 7PX 0.00000 0.00000 0.32579 0.00000 0.00000
35 7PY -0.14823 -0.32579 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -1.42951 -0.12363
37 8D 0 0.00000 0.00000 0.00000 0.37144 -0.47099
38 8D+1 0.00000 0.00000 0.34406 0.00000 0.00000
39 8D-1 0.36241 -0.34406 0.00000 0.00000 0.00000
40 8D+2 0.43442 -0.74722 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.74722 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 -2.59597 0.00473
43 9D+1 0.00000 0.00000 1.05381 0.00000 0.00000
44 9D-1 0.13667 -1.05381 0.00000 0.00000 0.00000
45 9D+2 0.92748 0.15443 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 -0.15443 0.00000 0.00000
47 3 H 1S -0.01553 -0.53201 0.00000 -0.60086 -0.55379
48 2S 1.42608 1.93413 0.00000 1.06644 -0.88507
49 3S 0.14850 -0.13896 0.00000 0.21361 -0.11173
50 4PX 0.00000 0.00000 -0.39783 0.00000 0.00000
51 4PY -0.42866 0.35067 0.00000 0.56222 0.63405
52 4PZ 0.15238 0.70208 0.00000 0.45288 0.27585
53 5PX 0.00000 0.00000 0.22782 0.00000 0.00000
54 5PY -0.53701 -0.86099 0.00000 -0.28007 0.02213
55 5PZ -0.28805 -0.27768 0.00000 -0.23499 -0.12001
56 4 H 1S 0.00777 0.26601 -0.46074 -0.60086 -0.55379
57 2S -0.71304 -0.96706 1.67500 1.06644 -0.88507
58 3S -0.07425 0.06948 -0.12034 0.21361 -0.11173
59 4PX -0.51049 -0.02042 -0.36246 -0.48690 -0.54910
60 4PY 0.45553 0.38604 0.02042 -0.28111 -0.31702
61 4PZ -0.07619 -0.35104 0.60802 0.45288 0.27585
62 5PX -0.36139 -0.27417 0.70270 0.24255 -0.01917
63 5PY 0.08894 -0.38612 0.27417 0.14004 -0.01107
64 5PZ 0.14402 0.13884 -0.24048 -0.23499 -0.12001
65 5 H 1S 0.00777 0.26601 0.46074 -0.60086 -0.55379
66 2S -0.71304 -0.96706 -1.67500 1.06644 -0.88507
67 3S -0.07425 0.06948 0.12034 0.21361 -0.11173
68 4PX 0.51049 0.02042 -0.36246 0.48690 0.54910
69 4PY 0.45553 0.38604 -0.02042 -0.28111 -0.31702
70 4PZ -0.07619 -0.35104 -0.60802 0.45288 0.27585
71 5PX 0.36139 0.27417 0.70270 -0.24255 0.01917
72 5PY 0.08894 -0.38612 -0.27417 0.14004 -0.01107
73 5PZ 0.14402 0.13884 0.24048 -0.23499 -0.12001
74 6 H 1S 0.01553 -0.53201 0.00000 0.60086 -0.55379
75 2S -1.42608 1.93413 0.00000 -1.06644 -0.88507
76 3S -0.14850 -0.13896 0.00000 -0.21361 -0.11173
77 4PX 0.00000 0.00000 0.39783 0.00000 0.00000
78 4PY -0.42866 -0.35067 0.00000 0.56222 -0.63405
79 4PZ 0.15238 -0.70208 0.00000 0.45288 -0.27585
80 5PX 0.00000 0.00000 -0.22782 0.00000 0.00000
81 5PY -0.53701 0.86099 0.00000 -0.28007 -0.02213
82 5PZ -0.28805 0.27768 0.00000 -0.23499 0.12001
83 7 H 1S -0.00777 0.26601 0.46074 0.60086 -0.55379
84 2S 0.71304 -0.96706 -1.67500 -1.06644 -0.88507
85 3S 0.07425 0.06948 0.12034 -0.21361 -0.11173
86 4PX 0.51049 -0.02042 0.36246 0.48690 -0.54910
87 4PY 0.45553 -0.38604 0.02042 -0.28111 0.31702
88 4PZ -0.07619 0.35104 0.60802 0.45288 -0.27585
89 5PX 0.36139 -0.27417 -0.70270 -0.24255 -0.01917
90 5PY 0.08894 0.38612 0.27417 0.14004 0.01107
91 5PZ 0.14402 -0.13884 -0.24048 -0.23499 0.12001
92 8 H 1S -0.00777 0.26601 -0.46074 0.60086 -0.55379
93 2S 0.71304 -0.96706 1.67500 -1.06644 -0.88507
94 3S 0.07425 0.06948 -0.12034 -0.21361 -0.11173
95 4PX -0.51049 0.02042 0.36246 -0.48690 0.54910
96 4PY 0.45553 -0.38604 -0.02042 -0.28111 0.31702
97 4PZ -0.07619 0.35104 -0.60802 0.45288 -0.27585
98 5PX -0.36139 0.27417 -0.70270 0.24255 0.01917
99 5PY 0.08894 0.38612 -0.27417 0.14004 0.01107
100 5PZ 0.14402 -0.13884 0.24048 -0.23499 0.12001
96 97 98 99 100
(A2U)--V (EG)--V (EG)--V (EU)--V (EU)--V
Eigenvalues -- 2.92547 2.94549 2.94549 3.13483 3.13483
1 1 C 1S 0.29551 0.00000 0.00000 0.00000 0.00000
2 2S 2.45775 0.00000 0.00000 0.00000 0.00000
3 3S -20.73041 0.00000 0.00000 0.00000 0.00000
4 4S 3.83495 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.70003 0.78965 0.00000
6 5PY 0.00000 0.70003 0.00000 0.00000 -0.78965
7 5PZ 0.35481 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.88259 2.69925 0.00000
9 6PY 0.00000 0.88259 0.00000 0.00000 -2.69925
10 6PZ 24.96822 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.15013 0.68230 0.00000
12 7PY 0.00000 0.15013 0.00000 0.00000 -0.68230
13 7PZ 0.73629 0.00000 0.00000 0.00000 0.00000
14 8D 0 -1.01344 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 1.15639 0.66076 0.00000
16 8D-1 0.00000 1.15639 0.00000 0.00000 -0.66076
17 8D+2 0.00000 -0.48735 0.00000 0.00000 1.15928
18 8D-2 0.00000 0.00000 -0.48735 -1.15928 0.00000
19 9D 0 -5.26376 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.02526 -0.01954 0.00000
21 9D-1 0.00000 0.02526 0.00000 0.00000 0.01954
22 9D+2 0.00000 0.33256 0.00000 0.00000 -0.07234
23 9D-2 0.00000 0.00000 0.33256 0.07234 0.00000
24 2 C 1S -0.29551 0.00000 0.00000 0.00000 0.00000
25 2S -2.45775 0.00000 0.00000 0.00000 0.00000
26 3S 20.73041 0.00000 0.00000 0.00000 0.00000
27 4S -3.83495 0.00000 0.00000 0.00000 0.00000
28 5PX 0.00000 0.00000 -0.70003 0.78965 0.00000
29 5PY 0.00000 -0.70003 0.00000 0.00000 -0.78965
30 5PZ 0.35481 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 -0.88259 2.69925 0.00000
32 6PY 0.00000 -0.88259 0.00000 0.00000 -2.69925
33 6PZ 24.96822 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 -0.15013 0.68230 0.00000
35 7PY 0.00000 -0.15013 0.00000 0.00000 -0.68230
36 7PZ 0.73629 0.00000 0.00000 0.00000 0.00000
37 8D 0 1.01344 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 1.15639 -0.66076 0.00000
39 8D-1 0.00000 1.15639 0.00000 0.00000 0.66076
40 8D+2 0.00000 -0.48735 0.00000 0.00000 -1.15928
41 8D-2 0.00000 0.00000 -0.48735 1.15928 0.00000
42 9D 0 5.26376 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.02526 0.01954 0.00000
44 9D-1 0.00000 0.02526 0.00000 0.00000 -0.01954
45 9D+2 0.00000 0.33256 0.00000 0.00000 0.07234
46 9D-2 0.00000 0.00000 0.33256 -0.07234 0.00000
47 3 H 1S -0.14388 -0.96300 0.00000 0.00000 1.34350
48 2S -6.06122 -0.08907 0.00000 0.00000 2.90320
49 3S -0.59242 0.00460 0.00000 0.00000 0.70326
50 4PX 0.00000 0.00000 -0.22307 0.13465 0.00000
51 4PY 0.29215 0.88119 0.00000 0.00000 -0.86342
52 4PZ -0.28069 -0.05679 0.00000 0.00000 -0.44872
53 5PX 0.00000 0.00000 -0.34591 -0.41088 0.00000
54 5PY 1.30613 -0.09861 0.00000 0.00000 -0.56041
55 5PZ -0.03705 0.03175 0.00000 0.00000 -0.56478
56 4 H 1S -0.14388 0.48150 0.83398 1.16351 -0.67175
57 2S -6.06122 0.04453 0.07714 2.51424 -1.45160
58 3S -0.59242 -0.00230 -0.00398 0.60904 -0.35163
59 4PX -0.25301 0.47816 0.60513 0.68123 -0.31557
60 4PY -0.14607 0.05299 0.47816 0.31557 -0.31684
61 4PZ -0.28069 0.02840 0.04918 -0.38860 0.22436
62 5PX -1.13114 0.10708 -0.16044 0.31758 -0.42058
63 5PY -0.65306 -0.28409 0.10708 0.42058 0.16806
64 5PZ -0.03705 -0.01587 -0.02749 -0.48911 0.28239
65 5 H 1S -0.14388 0.48150 -0.83398 -1.16351 -0.67175
66 2S -6.06122 0.04453 -0.07714 -2.51424 -1.45160
67 3S -0.59242 -0.00230 0.00398 -0.60904 -0.35163
68 4PX 0.25301 -0.47816 0.60513 0.68123 0.31557
69 4PY -0.14607 0.05299 -0.47816 -0.31557 -0.31684
70 4PZ -0.28069 0.02840 -0.04918 0.38860 0.22436
71 5PX 1.13114 -0.10708 -0.16044 0.31758 0.42058
72 5PY -0.65306 -0.28409 -0.10708 -0.42058 0.16806
73 5PZ -0.03705 -0.01587 0.02749 0.48911 0.28239
74 6 H 1S 0.14388 -0.96300 0.00000 0.00000 -1.34350
75 2S 6.06122 -0.08907 0.00000 0.00000 -2.90320
76 3S 0.59242 0.00460 0.00000 0.00000 -0.70326
77 4PX 0.00000 0.00000 0.22307 0.13465 0.00000
78 4PY 0.29215 -0.88119 0.00000 0.00000 -0.86342
79 4PZ -0.28069 0.05679 0.00000 0.00000 -0.44872
80 5PX 0.00000 0.00000 0.34591 -0.41088 0.00000
81 5PY 1.30613 0.09861 0.00000 0.00000 -0.56041
82 5PZ -0.03705 -0.03175 0.00000 0.00000 -0.56478
83 7 H 1S 0.14388 0.48150 -0.83398 1.16351 0.67175
84 2S 6.06122 0.04453 -0.07714 2.51424 1.45160
85 3S 0.59242 -0.00230 0.00398 0.60904 0.35163
86 4PX 0.25301 0.47816 -0.60513 0.68123 0.31557
87 4PY -0.14607 -0.05299 0.47816 -0.31557 -0.31684
88 4PZ -0.28069 -0.02840 0.04918 0.38860 0.22436
89 5PX 1.13114 0.10708 0.16044 0.31758 0.42058
90 5PY -0.65306 0.28409 0.10708 -0.42058 0.16806
91 5PZ -0.03705 0.01587 -0.02749 0.48911 0.28239
92 8 H 1S 0.14388 0.48150 0.83398 -1.16351 0.67175
93 2S 6.06122 0.04453 0.07714 -2.51424 1.45160
94 3S 0.59242 -0.00230 -0.00398 -0.60904 0.35163
95 4PX -0.25301 -0.47816 -0.60513 0.68123 -0.31557
96 4PY -0.14607 -0.05299 -0.47816 0.31557 -0.31684
97 4PZ -0.28069 -0.02840 -0.04918 -0.38860 0.22436
98 5PX -1.13114 -0.10708 0.16044 0.31758 -0.42058
99 5PY -0.65306 0.28409 -0.10708 0.42058 0.16806
100 5PZ -0.03705 0.01587 0.02749 -0.48911 0.28239
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02978
2 2S -0.04901 0.14324
3 3S -0.05696 0.04368 0.02267
4 4S -0.02506 0.03150 0.00616 0.01503
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18289
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00078 -0.00125 -0.03654 0.01330 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04863
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00723 0.00212 -0.02074 0.01264 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00222
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00712 -0.01191 -0.00396 -0.00391 0.00000
14 8D 0 -0.00103 0.00137 0.00342 -0.00175 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00807
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 -0.01064
19 9D 0 -0.00204 0.00004 0.00101 -0.00153 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00419
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 0.01797
24 2 C 1S 0.00550 -0.00940 -0.00340 0.01637 0.00000
25 2S -0.00940 0.01305 0.02256 -0.03043 0.00000
26 3S -0.00340 0.02256 0.01705 -0.00494 0.00000
27 4S 0.01637 -0.03043 -0.00494 -0.01493 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.02967 0.06320 0.04706 0.01639 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02205
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ -0.01568 0.05497 0.02959 0.01432 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00071
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00341 -0.00398 0.00112 -0.00377 0.00000
37 8D 0 -0.00454 0.00922 0.00474 0.00201 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00809
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00131
42 9D 0 -0.00063 0.00672 0.00193 0.00158 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00574
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00255
47 3 H 1S -0.03423 0.07057 0.01040 0.01958 0.00000
48 2S 0.00021 0.01161 -0.00160 0.00280 0.00000
49 3S -0.00031 0.00145 0.00007 0.00061 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00544
51 4PY 0.00461 -0.00883 -0.00173 -0.00227 0.00000
52 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00692
54 5PY 0.00041 -0.00435 -0.00075 -0.00080 0.00000
55 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00000
56 4 H 1S -0.03423 0.07057 0.01040 0.01958 -0.13961
57 2S 0.00021 0.01161 -0.00160 0.00280 -0.11381
58 3S -0.00031 0.00145 0.00007 0.00061 -0.00228
59 4PX -0.00399 0.00764 0.00150 0.00197 -0.00371
60 4PY -0.00230 0.00441 0.00087 0.00114 -0.00528
61 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00458
62 5PX -0.00035 0.00376 0.00065 0.00070 -0.01630
63 5PY -0.00020 0.00217 0.00037 0.00040 -0.00541
64 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00613
65 5 H 1S -0.03423 0.07057 0.01040 0.01958 0.13961
66 2S 0.00021 0.01161 -0.00160 0.00280 0.11381
67 3S -0.00031 0.00145 0.00007 0.00061 0.00228
68 4PX 0.00399 -0.00764 -0.00150 -0.00197 -0.00371
69 4PY -0.00230 0.00441 0.00087 0.00114 0.00528
70 4PZ 0.00163 -0.00328 -0.00151 -0.00064 -0.00458
71 5PX 0.00035 -0.00376 -0.00065 -0.00070 -0.01630
72 5PY -0.00020 0.00217 0.00037 0.00040 0.00541
73 5PZ -0.00127 0.00004 0.00126 -0.00098 -0.00613
74 6 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.00000
75 2S 0.00336 -0.00109 -0.00363 -0.00323 0.00000
76 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00000
77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
78 4PY 0.00012 -0.00067 0.00010 -0.00228 0.00000
79 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00000
80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00206
81 5PY 0.00008 0.00087 0.00021 -0.00084 0.00000
82 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.00000
83 7 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.01044
84 2S 0.00336 -0.00109 -0.00363 -0.00323 0.04905
85 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00220
86 4PX 0.00010 -0.00058 0.00009 -0.00198 -0.00033
87 4PY -0.00006 0.00034 -0.00005 0.00114 -0.00010
88 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00071
89 5PX 0.00007 0.00076 0.00018 -0.00072 0.00929
90 5PY -0.00004 -0.00044 -0.00011 0.00042 -0.00655
91 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.01089
92 8 H 1S 0.00405 -0.01195 -0.00360 -0.01996 -0.01044
93 2S 0.00336 -0.00109 -0.00363 -0.00323 -0.04905
94 3S 0.00109 -0.00116 -0.00038 -0.00064 -0.00220
95 4PX -0.00010 0.00058 -0.00009 0.00198 -0.00033
96 4PY -0.00006 0.00034 -0.00005 0.00114 0.00010
97 4PZ -0.00048 0.00075 0.00108 -0.00057 -0.00071
98 5PX -0.00007 -0.00076 -0.00018 0.00072 0.00929
99 5PY -0.00004 -0.00044 -0.00011 0.00042 0.00655
100 5PZ 0.00237 -0.00439 -0.00196 -0.00108 -0.01089
6 7 8 9 10
6 5PY 0.18289
7 5PZ 0.00000 0.17927
8 6PX 0.00000 0.00000 0.01553
9 6PY 0.04863 0.00000 0.00000 0.01553
10 6PZ 0.00000 0.09949 0.00000 0.00000 0.05875
11 7PX 0.00000 0.00000 0.00067 0.00000 0.00000
12 7PY 0.00222 0.00000 0.00000 0.00067 0.00000
13 7PZ 0.00000 0.00240 0.00000 0.00000 0.00015
14 8D 0 0.00000 -0.01380 0.00000 0.00000 -0.00834
15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
16 8D-1 0.00807 0.00000 0.00000 0.00118 0.00000
17 8D+2 -0.01064 0.00000 0.00000 -0.00266 0.00000
18 8D-2 0.00000 0.00000 -0.00266 0.00000 0.00000
19 9D 0 0.00000 -0.00316 0.00000 0.00000 -0.00272
20 9D+1 0.00000 0.00000 -0.00180 0.00000 0.00000
21 9D-1 -0.00419 0.00000 0.00000 -0.00180 0.00000
22 9D+2 0.01797 0.00000 0.00000 0.00507 0.00000
23 9D-2 0.00000 0.00000 0.00507 0.00000 0.00000
24 2 C 1S 0.00000 0.02967 0.00000 0.00000 0.01568
25 2S 0.00000 -0.06320 0.00000 0.00000 -0.05497
26 3S 0.00000 -0.04706 0.00000 0.00000 -0.02959
27 4S 0.00000 -0.01639 0.00000 0.00000 -0.01432
28 5PX 0.00000 0.00000 0.02205 0.00000 0.00000
29 5PY 0.00095 0.00000 0.00000 0.02205 0.00000
30 5PZ 0.00000 -0.14969 0.00000 0.00000 -0.07241
31 6PX 0.00000 0.00000 0.01165 0.00000 0.00000
32 6PY 0.02205 0.00000 0.00000 0.01165 0.00000
33 6PZ 0.00000 -0.07241 0.00000 0.00000 -0.03364
34 7PX 0.00000 0.00000 0.00045 0.00000 0.00000
35 7PY 0.00071 0.00000 0.00000 0.00045 0.00000
36 7PZ 0.00000 -0.01002 0.00000 0.00000 -0.00707
37 8D 0 0.00000 -0.01005 0.00000 0.00000 -0.00491
38 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
39 8D-1 0.00809 0.00000 0.00000 0.00118 0.00000
40 8D+2 -0.00131 0.00000 0.00000 0.00092 0.00000
41 8D-2 0.00000 0.00000 0.00092 0.00000 0.00000
42 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00024
43 9D+1 0.00000 0.00000 0.00202 0.00000 0.00000
44 9D-1 0.00574 0.00000 0.00000 0.00202 0.00000
45 9D+2 -0.00255 0.00000 0.00000 -0.00282 0.00000
46 9D-2 0.00000 0.00000 -0.00282 0.00000 0.00000
47 3 H 1S 0.16121 0.05703 0.00000 0.04133 0.03266
48 2S 0.13141 0.02630 0.00000 0.02811 0.01364
49 3S 0.00263 0.00164 0.00000 0.00039 0.00105
50 4PX 0.00000 0.00000 0.00138 0.00000 0.00000
51 4PY -0.00676 -0.00510 0.00000 -0.00183 -0.00293
52 4PZ -0.00529 0.00257 0.00000 -0.00130 0.00129
53 5PX 0.00000 0.00000 -0.00208 0.00000 0.00000
54 5PY -0.01942 -0.00297 0.00000 -0.00359 -0.00148
55 5PZ -0.00707 -0.00539 0.00000 -0.00038 -0.00341
56 4 H 1S -0.08060 0.05703 -0.03579 -0.02067 0.03266
57 2S -0.06571 0.02630 -0.02435 -0.01406 0.01364
58 3S -0.00131 0.00164 -0.00034 -0.00020 0.00105
59 4PX -0.00528 0.00441 -0.00102 -0.00139 0.00254
60 4PY 0.00239 0.00255 -0.00139 0.00058 0.00147
61 4PZ 0.00264 0.00257 0.00113 0.00065 0.00129
62 5PX -0.00541 0.00258 -0.00322 -0.00066 0.00128
63 5PY -0.01005 0.00149 -0.00066 -0.00246 0.00074
64 5PZ 0.00354 -0.00539 0.00033 0.00019 -0.00341
65 5 H 1S -0.08060 0.05703 0.03579 -0.02067 0.03266
66 2S -0.06571 0.02630 0.02435 -0.01406 0.01364
67 3S -0.00131 0.00164 0.00034 -0.00020 0.00105
68 4PX 0.00528 -0.00441 -0.00102 0.00139 -0.00254
69 4PY 0.00239 0.00255 0.00139 0.00058 0.00147
70 4PZ 0.00264 0.00257 -0.00113 0.00065 0.00129
71 5PX 0.00541 -0.00258 -0.00322 0.00066 -0.00128
72 5PY -0.01005 0.00149 0.00066 -0.00246 0.00074
73 5PZ 0.00354 -0.00539 -0.00033 0.00019 -0.00341
74 6 H 1S 0.01205 0.01763 0.00000 -0.01602 -0.00341
75 2S 0.05664 0.02026 0.00000 -0.00064 0.00807
76 3S 0.00254 0.00039 0.00000 0.00036 -0.00008
77 4PX 0.00000 0.00000 0.00052 0.00000 0.00000
78 4PY -0.00027 0.00056 0.00000 -0.00088 -0.00121
79 4PZ 0.00082 -0.00377 0.00000 -0.00041 -0.00240
80 5PX 0.00000 0.00000 -0.00137 0.00000 0.00000
81 5PY 0.01308 0.00133 0.00000 0.00115 -0.00004
82 5PZ 0.01257 0.00332 0.00000 0.00249 0.00150
83 7 H 1S -0.00602 0.01763 -0.01387 0.00801 -0.00341
84 2S -0.02832 0.02026 -0.00055 0.00032 0.00807
85 3S -0.00127 0.00039 0.00031 -0.00018 -0.00008
86 4PX -0.00010 0.00048 -0.00053 0.00060 -0.00105
87 4PY -0.00044 -0.00028 0.00060 0.00017 0.00061
88 4PZ -0.00041 -0.00377 -0.00036 0.00021 -0.00240
89 5PX -0.00655 0.00115 0.00052 -0.00109 -0.00004
90 5PY 0.00173 -0.00066 -0.00109 -0.00074 0.00002
91 5PZ -0.00629 0.00332 0.00216 -0.00125 0.00150
92 8 H 1S -0.00602 0.01763 0.01387 0.00801 -0.00341
93 2S -0.02832 0.02026 0.00055 0.00032 0.00807
94 3S -0.00127 0.00039 -0.00031 -0.00018 -0.00008
95 4PX 0.00010 -0.00048 -0.00053 -0.00060 0.00105
96 4PY -0.00044 -0.00028 -0.00060 0.00017 0.00061
97 4PZ -0.00041 -0.00377 0.00036 0.00021 -0.00240
98 5PX 0.00655 -0.00115 0.00052 0.00109 0.00004
99 5PY 0.00173 -0.00066 0.00109 -0.00074 0.00002
100 5PZ -0.00629 0.00332 -0.00216 -0.00125 0.00150
11 12 13 14 15
11 7PX 0.00003
12 7PY 0.00000 0.00003
13 7PZ 0.00000 0.00000 0.00133
14 8D 0 0.00000 0.00000 -0.00008 0.00122
15 8D+1 0.00007 0.00000 0.00000 0.00000 0.00072
16 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00012 0.00000 0.00000 0.00000
18 8D-2 -0.00012 0.00000 0.00000 0.00000 -0.00053
19 9D 0 0.00000 0.00000 0.00022 0.00044 0.00000
20 9D+1 -0.00007 0.00000 0.00000 0.00000 0.00007
21 9D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00023 0.00000 0.00000 0.00000
23 9D-2 0.00023 0.00000 0.00000 0.00000 0.00068
24 2 C 1S 0.00000 0.00000 -0.00341 -0.00454 0.00000
25 2S 0.00000 0.00000 0.00398 0.00922 0.00000
26 3S 0.00000 0.00000 -0.00112 0.00474 0.00000
27 4S 0.00000 0.00000 0.00377 0.00201 0.00000
28 5PX 0.00071 0.00000 0.00000 0.00000 -0.00809
29 5PY 0.00000 0.00071 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.01002 0.01005 0.00000
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74 6 H 1S -0.01003 -0.02337 -0.00164 -0.00047 0.00055
75 2S -0.02337 -0.03695 -0.00126 -0.00124 0.00135
76 3S -0.00164 -0.00126 -0.00005 -0.00012 0.00001
77 4PX 0.00071 0.00179 0.00007 0.00000 0.00002
78 4PY -0.00013 -0.00040 -0.00010 0.00000 0.00001
79 4PZ -0.00136 -0.00151 -0.00008 -0.00008 0.00000
80 5PX 0.00115 -0.00060 -0.00006 0.00005 0.00005
81 5PY -0.00552 -0.00720 -0.00024 -0.00030 0.00027
82 5PZ -0.00688 -0.00541 -0.00016 -0.00052 0.00010
83 7 H 1S -0.01003 -0.02337 -0.00164 0.00024 -0.00068
84 2S -0.02337 -0.03695 -0.00126 0.00055 -0.00175
85 3S -0.00164 -0.00126 -0.00005 -0.00005 -0.00011
86 4PX 0.00024 0.00055 -0.00005 0.00002 -0.00001
87 4PY 0.00068 0.00175 0.00011 0.00001 -0.00001
88 4PZ -0.00136 -0.00151 -0.00008 -0.00004 -0.00006
89 5PX -0.00421 -0.00653 -0.00023 0.00011 -0.00033
90 5PY 0.00375 0.00308 0.00007 0.00002 0.00021
91 5PZ -0.00688 -0.00541 -0.00016 -0.00018 -0.00050
92 8 H 1S 0.02295 0.06545 0.00200 0.00020 0.00011
93 2S 0.06545 0.08602 0.00272 0.00216 0.00125
94 3S 0.00200 0.00272 0.00006 0.00003 0.00002
95 4PX -0.00020 -0.00216 -0.00003 0.00001 0.00002
96 4PY -0.00011 -0.00125 -0.00002 0.00002 -0.00002
97 4PZ 0.00029 0.00187 0.00005 -0.00003 -0.00002
98 5PX -0.01198 -0.01391 -0.00039 -0.00043 -0.00023
99 5PY -0.00691 -0.00803 -0.00023 -0.00023 -0.00017
100 5PZ 0.01049 0.01149 0.00026 0.00024 0.00014
61 62 63 64 65
61 4PZ 0.00027
62 5PX -0.00058 0.00248
63 5PY -0.00034 0.00127 0.00102
64 5PZ 0.00019 -0.00149 -0.00086 0.00136
65 5 H 1S 0.00156 -0.00769 0.00152 0.00190 0.19644
66 2S 0.00217 -0.00894 -0.00082 0.00387 0.13416
67 3S 0.00003 -0.00018 -0.00003 0.00007 0.00373
68 4PX 0.00010 -0.00011 -0.00035 0.00013 -0.01037
69 4PY 0.00010 -0.00041 -0.00021 0.00017 0.00599
70 4PZ 0.00003 0.00031 -0.00001 -0.00020 -0.00552
71 5PX -0.00031 0.00138 0.00037 -0.00072 -0.01834
72 5PY -0.00001 -0.00037 0.00022 0.00029 0.01059
73 5PZ -0.00020 0.00072 0.00029 -0.00036 -0.00878
74 6 H 1S 0.00136 -0.00535 -0.00177 0.00688 -0.01003
75 2S 0.00151 -0.00594 -0.00412 0.00541 -0.02337
76 3S 0.00008 -0.00018 -0.00017 0.00016 -0.00164
77 4PX -0.00003 0.00032 0.00021 -0.00034 -0.00071
78 4PY 0.00007 -0.00014 0.00000 0.00040 -0.00013
79 4PZ -0.00004 -0.00023 -0.00011 0.00035 -0.00136
80 5PX -0.00002 -0.00017 -0.00019 0.00034 -0.00115
81 5PY 0.00025 -0.00099 -0.00085 0.00098 -0.00552
82 5PZ 0.00035 -0.00068 -0.00079 0.00042 -0.00688
83 7 H 1S 0.00136 -0.00421 -0.00375 0.00688 0.02295
84 2S 0.00151 -0.00653 -0.00308 0.00541 0.06545
85 3S 0.00008 -0.00023 -0.00007 0.00016 0.00200
86 4PX 0.00004 0.00011 -0.00002 0.00018 0.00020
87 4PY -0.00006 0.00033 0.00021 -0.00050 -0.00011
88 4PZ -0.00004 -0.00021 -0.00015 0.00035 0.00029
89 5PX 0.00021 -0.00119 -0.00040 0.00102 0.01198
90 5PY -0.00015 0.00040 0.00017 -0.00019 -0.00691
91 5PZ 0.00035 -0.00102 -0.00019 0.00042 0.01049
92 8 H 1S -0.00029 0.01198 0.00691 -0.01049 -0.01003
93 2S -0.00187 0.01391 0.00803 -0.01149 -0.02337
94 3S -0.00005 0.00039 0.00023 -0.00026 -0.00164
95 4PX -0.00003 -0.00043 -0.00023 0.00024 -0.00024
96 4PY -0.00002 -0.00023 -0.00017 0.00014 0.00068
97 4PZ -0.00011 0.00039 0.00023 -0.00024 -0.00136
98 5PX 0.00039 -0.00214 -0.00132 0.00155 0.00421
99 5PY 0.00023 -0.00132 -0.00061 0.00090 0.00375
100 5PZ -0.00024 0.00155 0.00090 -0.00105 -0.00688
66 67 68 69 70
66 2S 0.11767
67 3S 0.00301 0.00011
68 4PX -0.00543 -0.00020 0.00075
69 4PY 0.00314 0.00011 -0.00034 0.00036
70 4PZ -0.00393 -0.00010 0.00028 -0.00016 0.00027
71 5PX -0.01644 -0.00046 0.00074 -0.00055 0.00058
72 5PY 0.00949 0.00026 -0.00055 0.00011 -0.00034
73 5PZ -0.00968 -0.00034 0.00034 -0.00019 0.00019
74 6 H 1S -0.02337 -0.00164 0.00047 0.00055 0.00136
75 2S -0.03695 -0.00126 0.00124 0.00135 0.00151
76 3S -0.00126 -0.00005 0.00012 0.00001 0.00008
77 4PX -0.00179 -0.00007 0.00000 -0.00002 0.00003
78 4PY -0.00040 -0.00010 0.00000 0.00001 0.00007
79 4PZ -0.00151 -0.00008 0.00008 0.00000 -0.00004
80 5PX 0.00060 0.00006 0.00005 -0.00005 0.00002
81 5PY -0.00720 -0.00024 0.00030 0.00027 0.00025
82 5PZ -0.00541 -0.00016 0.00052 0.00010 0.00035
83 7 H 1S 0.06545 0.00200 -0.00020 0.00011 -0.00029
84 2S 0.08602 0.00272 -0.00216 0.00125 -0.00187
85 3S 0.00272 0.00006 -0.00003 0.00002 -0.00005
86 4PX 0.00216 0.00003 0.00001 -0.00002 0.00003
87 4PY -0.00125 -0.00002 -0.00002 -0.00002 -0.00002
88 4PZ 0.00187 0.00005 0.00003 -0.00002 -0.00011
89 5PX 0.01391 0.00039 -0.00043 0.00023 -0.00039
90 5PY -0.00803 -0.00023 0.00023 -0.00017 0.00023
91 5PZ 0.01149 0.00026 -0.00024 0.00014 -0.00024
92 8 H 1S -0.02337 -0.00164 -0.00024 -0.00068 0.00136
93 2S -0.03695 -0.00126 -0.00055 -0.00175 0.00151
94 3S -0.00126 -0.00005 0.00005 -0.00011 0.00008
95 4PX -0.00055 0.00005 0.00002 0.00001 -0.00004
96 4PY 0.00175 0.00011 -0.00001 -0.00001 -0.00006
97 4PZ -0.00151 -0.00008 0.00004 -0.00006 -0.00004
98 5PX 0.00653 0.00023 0.00011 0.00033 -0.00021
99 5PY 0.00308 0.00007 -0.00002 0.00021 -0.00015
100 5PZ -0.00541 -0.00016 0.00018 -0.00050 0.00035
71 72 73 74 75
71 5PX 0.00248
72 5PY -0.00127 0.00102
73 5PZ 0.00149 -0.00086 0.00136
74 6 H 1S 0.00535 -0.00177 0.00688 0.19644
75 2S 0.00594 -0.00412 0.00541 0.13416 0.11767
76 3S 0.00018 -0.00017 0.00016 0.00373 0.00301
77 4PX 0.00032 -0.00021 0.00034 0.00000 0.00000
78 4PY 0.00014 0.00000 0.00040 0.01198 0.00628
79 4PZ 0.00023 -0.00011 0.00035 0.00552 0.00393
80 5PX -0.00017 0.00019 -0.00034 0.00000 0.00000
81 5PY 0.00099 -0.00085 0.00098 0.02117 0.01898
82 5PZ 0.00068 -0.00079 0.00042 0.00878 0.00968
83 7 H 1S -0.01198 0.00691 -0.01049 -0.01807 -0.04566
84 2S -0.01391 0.00803 -0.01149 -0.04566 -0.05092
85 3S -0.00039 0.00023 -0.00026 -0.00002 -0.00103
86 4PX -0.00043 0.00023 -0.00024 0.00056 -0.00255
87 4PY 0.00023 -0.00017 0.00014 -0.00516 -0.00261
88 4PZ -0.00039 0.00023 -0.00024 -0.00156 -0.00217
89 5PX -0.00214 0.00132 -0.00155 -0.00253 -0.00518
90 5PY 0.00132 -0.00061 0.00090 0.00742 0.00733
91 5PZ -0.00155 0.00090 -0.00105 -0.00190 -0.00387
92 8 H 1S 0.00421 -0.00375 0.00688 -0.01807 -0.04566
93 2S 0.00653 -0.00308 0.00541 -0.04566 -0.05092
94 3S 0.00023 -0.00007 0.00016 -0.00002 -0.00103
95 4PX 0.00011 0.00002 -0.00018 -0.00056 0.00255
96 4PY -0.00033 0.00021 -0.00050 -0.00516 -0.00261
97 4PZ 0.00021 -0.00015 0.00035 -0.00156 -0.00217
98 5PX -0.00119 0.00040 -0.00102 0.00253 0.00518
99 5PY -0.00040 0.00017 -0.00019 0.00742 0.00733
100 5PZ 0.00102 -0.00019 0.00042 -0.00190 -0.00387
76 77 78 79 80
76 3S 0.00011
77 4PX 0.00000 0.00016
78 4PY 0.00023 0.00000 0.00095
79 4PZ 0.00010 0.00000 0.00032 0.00027
80 5PX 0.00000 -0.00020 0.00000 0.00000 0.00028
81 5PY 0.00053 0.00000 0.00106 0.00067 0.00000
82 5PZ 0.00034 0.00000 0.00039 0.00019 0.00000
83 7 H 1S -0.00002 -0.00419 0.00306 -0.00156 0.00516
84 2S -0.00103 -0.00353 -0.00090 -0.00217 0.00376
85 3S 0.00000 -0.00007 0.00009 -0.00003 0.00006
86 4PX 0.00004 -0.00011 0.00041 -0.00004 0.00014
87 4PY -0.00011 0.00016 -0.00044 -0.00014 -0.00020
88 4PZ -0.00003 -0.00014 0.00003 0.00003 0.00017
89 5PX -0.00012 -0.00051 0.00012 -0.00014 0.00051
90 5PY 0.00014 0.00018 0.00019 0.00027 -0.00013
91 5PZ -0.00007 -0.00021 0.00002 -0.00020 0.00011
92 8 H 1S -0.00002 0.00419 0.00306 -0.00156 -0.00516
93 2S -0.00103 0.00353 -0.00090 -0.00217 -0.00376
94 3S 0.00000 0.00007 0.00009 -0.00003 -0.00006
95 4PX -0.00004 -0.00011 -0.00041 0.00004 0.00014
96 4PY -0.00011 -0.00016 -0.00044 -0.00014 0.00020
97 4PZ -0.00003 0.00014 0.00003 0.00003 -0.00017
98 5PX 0.00012 -0.00051 -0.00012 0.00014 0.00051
99 5PY 0.00014 -0.00018 0.00019 0.00027 0.00013
100 5PZ -0.00007 0.00021 0.00002 -0.00020 -0.00011
81 82 83 84 85
81 5PY 0.00322
82 5PZ 0.00172 0.00136
83 7 H 1S -0.00590 -0.00190 0.19644
84 2S -0.00815 -0.00387 0.13416 0.11767
85 3S -0.00017 -0.00007 0.00373 0.00301 0.00011
86 4PX -0.00026 -0.00009 0.01037 0.00543 0.00020
87 4PY -0.00047 -0.00020 -0.00599 -0.00314 -0.00011
88 4PZ -0.00026 -0.00020 0.00552 0.00393 0.00010
89 5PX -0.00087 -0.00061 0.01834 0.01644 0.00046
90 5PY 0.00109 0.00048 -0.01059 -0.00949 -0.00026
91 5PZ -0.00077 -0.00036 0.00878 0.00968 0.00034
92 8 H 1S -0.00590 -0.00190 -0.01807 -0.04566 -0.00002
93 2S -0.00815 -0.00387 -0.04566 -0.05092 -0.00103
94 3S -0.00017 -0.00007 -0.00002 -0.00103 0.00000
95 4PX 0.00026 0.00009 -0.00475 -0.00099 -0.00011
96 4PY -0.00047 -0.00020 0.00210 0.00351 0.00002
97 4PZ -0.00026 -0.00020 -0.00156 -0.00217 -0.00003
98 5PX 0.00087 0.00061 0.00769 0.00894 0.00018
99 5PY 0.00109 0.00048 -0.00152 0.00082 0.00003
100 5PZ -0.00077 -0.00036 -0.00190 -0.00387 -0.00007
86 87 88 89 90
86 4PX 0.00075
87 4PY -0.00034 0.00036
88 4PZ 0.00028 -0.00016 0.00027
89 5PX 0.00074 -0.00055 0.00058 0.00248
90 5PY -0.00055 0.00011 -0.00034 -0.00127 0.00102
91 5PZ 0.00034 -0.00019 0.00019 0.00149 -0.00086
92 8 H 1S 0.00475 0.00210 -0.00156 -0.00769 -0.00152
93 2S 0.00099 0.00351 -0.00217 -0.00894 0.00082
94 3S 0.00011 0.00002 -0.00003 -0.00018 0.00003
95 4PX -0.00060 0.00013 -0.00010 -0.00011 0.00035
96 4PY -0.00013 0.00005 0.00010 0.00041 -0.00021
97 4PZ 0.00010 0.00010 0.00003 -0.00031 -0.00001
98 5PX -0.00011 -0.00041 0.00031 0.00138 -0.00037
99 5PY -0.00035 -0.00021 -0.00001 0.00037 0.00022
100 5PZ 0.00013 0.00017 -0.00020 -0.00072 0.00029
91 92 93 94 95
91 5PZ 0.00136
92 8 H 1S -0.00190 0.19644
93 2S -0.00387 0.13416 0.11767
94 3S -0.00007 0.00373 0.00301 0.00011
95 4PX -0.00013 -0.01037 -0.00543 -0.00020 0.00075
96 4PY 0.00017 -0.00599 -0.00314 -0.00011 0.00034
97 4PZ -0.00020 0.00552 0.00393 0.00010 -0.00028
98 5PX 0.00072 -0.01834 -0.01644 -0.00046 0.00074
99 5PY 0.00029 -0.01059 -0.00949 -0.00026 0.00055
100 5PZ -0.00036 0.00878 0.00968 0.00034 -0.00034
96 97 98 99 100
96 4PY 0.00036
97 4PZ -0.00016 0.00027
98 5PX 0.00055 -0.00058 0.00248
99 5PY 0.00011 -0.00034 0.00127 0.00102
100 5PZ -0.00019 0.00019 -0.00149 -0.00086 0.00136
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02978
2 2S -0.04901 0.14324
3 3S -0.05696 0.04368 0.02267
4 4S -0.02506 0.03150 0.00616 0.01503
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18289
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00078 -0.00125 -0.03654 0.01330 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04863
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00723 0.00212 -0.02074 0.01264 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00222
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00712 -0.01191 -0.00396 -0.00391 0.00000
14 8D 0 -0.00103 0.00137 0.00342 -0.00175 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00807
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 -0.01064
19 9D 0 -0.00204 0.00004 0.00101 -0.00153 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00419
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 0.01797
24 2 C 1S 0.00550 -0.00940 -0.00340 0.01637 0.00000
25 2S -0.00940 0.01305 0.02256 -0.03043 0.00000
26 3S -0.00340 0.02256 0.01705 -0.00494 0.00000
27 4S 0.01637 -0.03043 -0.00494 -0.01493 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.02967 0.06320 0.04706 0.01639 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02205
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ -0.01568 0.05497 0.02959 0.01432 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00071
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00341 -0.00398 0.00112 -0.00377 0.00000
37 8D 0 -0.00454 0.00922 0.00474 0.00201 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00809
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00131
42 9D 0 -0.00063 0.00672 0.00193 0.00158 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00574
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00255
47 3 H 1S -0.03423 0.07057 0.01040 0.01958 0.00000
48 2S 0.00021 0.01161 -0.00160 0.00280 0.00000
49 3S -0.00031 0.00145 0.00007 0.00061 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00544
51 4PY 0.00461 -0.00883 -0.00173 -0.00227 0.00000
52 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00692
54 5PY 0.00041 -0.00435 -0.00075 -0.00080 0.00000
55 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00000
56 4 H 1S -0.03423 0.07057 0.01040 0.01958 -0.13961
57 2S 0.00021 0.01161 -0.00160 0.00280 -0.11381
58 3S -0.00031 0.00145 0.00007 0.00061 -0.00228
59 4PX -0.00399 0.00764 0.00150 0.00197 -0.00371
60 4PY -0.00230 0.00441 0.00087 0.00114 -0.00528
61 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00458
62 5PX -0.00035 0.00376 0.00065 0.00070 -0.01630
63 5PY -0.00020 0.00217 0.00037 0.00040 -0.00541
64 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00613
65 5 H 1S -0.03423 0.07057 0.01040 0.01958 0.13961
66 2S 0.00021 0.01161 -0.00160 0.00280 0.11381
67 3S -0.00031 0.00145 0.00007 0.00061 0.00228
68 4PX 0.00399 -0.00764 -0.00150 -0.00197 -0.00371
69 4PY -0.00230 0.00441 0.00087 0.00114 0.00528
70 4PZ 0.00163 -0.00328 -0.00151 -0.00064 -0.00458
71 5PX 0.00035 -0.00376 -0.00065 -0.00070 -0.01630
72 5PY -0.00020 0.00217 0.00037 0.00040 0.00541
73 5PZ -0.00127 0.00004 0.00126 -0.00098 -0.00613
74 6 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.00000
75 2S 0.00336 -0.00109 -0.00363 -0.00323 0.00000
76 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00000
77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
78 4PY 0.00012 -0.00067 0.00010 -0.00228 0.00000
79 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00000
80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00206
81 5PY 0.00008 0.00087 0.00021 -0.00084 0.00000
82 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.00000
83 7 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.01044
84 2S 0.00336 -0.00109 -0.00363 -0.00323 0.04905
85 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00220
86 4PX 0.00010 -0.00058 0.00009 -0.00198 -0.00033
87 4PY -0.00006 0.00034 -0.00005 0.00114 -0.00010
88 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00071
89 5PX 0.00007 0.00076 0.00018 -0.00072 0.00929
90 5PY -0.00004 -0.00044 -0.00011 0.00042 -0.00655
91 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.01089
92 8 H 1S 0.00405 -0.01195 -0.00360 -0.01996 -0.01044
93 2S 0.00336 -0.00109 -0.00363 -0.00323 -0.04905
94 3S 0.00109 -0.00116 -0.00038 -0.00064 -0.00220
95 4PX -0.00010 0.00058 -0.00009 0.00198 -0.00033
96 4PY -0.00006 0.00034 -0.00005 0.00114 0.00010
97 4PZ -0.00048 0.00075 0.00108 -0.00057 -0.00071
98 5PX -0.00007 -0.00076 -0.00018 0.00072 0.00929
99 5PY -0.00004 -0.00044 -0.00011 0.00042 0.00655
100 5PZ 0.00237 -0.00439 -0.00196 -0.00108 -0.01089
6 7 8 9 10
6 5PY 0.18289
7 5PZ 0.00000 0.17927
8 6PX 0.00000 0.00000 0.01553
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98 5PX 0.00072 -0.01834 -0.01644 -0.00046 0.00074
99 5PY 0.00029 -0.01059 -0.00949 -0.00026 0.00055
100 5PZ -0.00036 0.00878 0.00968 0.00034 -0.00034
96 97 98 99 100
96 4PY 0.00036
97 4PZ -0.00016 0.00027
98 5PX 0.00055 -0.00058 0.00248
99 5PY 0.00011 -0.00034 0.00127 0.00102
100 5PZ -0.00019 0.00019 -0.00149 -0.00086 0.00136
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05957
2 2S -0.02021 0.28648
3 3S -0.02046 0.06993 0.04534
4 4S -0.00373 0.02678 0.00945 0.03006
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36577
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 0.05162
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 0.00068
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 2 C 1S 0.00000 -0.00016 -0.00034 0.00165 0.00000
25 2S -0.00016 0.00341 0.01321 -0.01808 0.00000
26 3S -0.00034 0.01321 0.01750 -0.00559 0.00000
27 4S 0.00165 -0.01808 -0.00559 -0.02455 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00013
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PZ -0.00119 0.02461 0.02088 0.00255 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00851
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PZ -0.00347 0.05644 0.03565 0.00884 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00016
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00038 -0.00242 0.00114 -0.00391 0.00000
37 8D 0 -0.00051 0.00510 0.00138 0.00007 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00295
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 -0.00017 0.00684 0.00155 0.00030 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00397
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00353 0.04736 0.00951 0.01327 0.00000
48 2S 0.00004 0.01095 -0.00235 0.00411 0.00000
49 3S -0.00003 0.00081 0.00008 0.00109 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00239
51 4PY -0.00084 0.00659 0.00079 0.00025 0.00000
52 4PZ -0.00012 0.00096 0.00027 0.00003 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00426
54 5PY -0.00010 0.00466 0.00083 0.00040 0.00000
55 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00000
56 4 H 1S -0.00353 0.04736 0.00951 0.01327 0.08818
57 2S 0.00004 0.01095 -0.00235 0.00411 0.03843
58 3S -0.00003 0.00081 0.00008 0.00109 0.00013
59 4PX -0.00063 0.00494 0.00059 0.00019 0.00142
60 4PY -0.00021 0.00165 0.00020 0.00006 0.00251
61 4PZ -0.00012 0.00096 0.00027 0.00003 0.00170
62 5PX -0.00008 0.00349 0.00062 0.00030 -0.00366
63 5PY -0.00003 0.00116 0.00021 0.00010 0.00122
64 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00108
65 5 H 1S -0.00353 0.04736 0.00951 0.01327 0.08818
66 2S 0.00004 0.01095 -0.00235 0.00411 0.03843
67 3S -0.00003 0.00081 0.00008 0.00109 0.00013
68 4PX -0.00063 0.00494 0.00059 0.00019 0.00142
69 4PY -0.00021 0.00165 0.00020 0.00006 0.00251
70 4PZ -0.00012 0.00096 0.00027 0.00003 0.00170
71 5PX -0.00008 0.00349 0.00062 0.00030 -0.00366
72 5PY -0.00003 0.00116 0.00021 0.00010 0.00122
73 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00108
74 6 H 1S 0.00000 -0.00036 -0.00071 -0.00785 0.00000
75 2S 0.00013 -0.00030 -0.00221 -0.00308 0.00000
76 3S 0.00007 -0.00046 -0.00031 -0.00090 0.00000
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PY 0.00000 -0.00001 0.00001 -0.00014 0.00000
79 4PZ 0.00000 0.00002 0.00018 -0.00007 0.00000
80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00030
81 5PY 0.00000 0.00023 0.00009 -0.00027 0.00000
82 5PZ 0.00020 -0.00221 -0.00159 -0.00066 0.00000
83 7 H 1S 0.00000 -0.00036 -0.00071 -0.00785 -0.00023
84 2S 0.00013 -0.00030 -0.00221 -0.00308 -0.00458
85 3S 0.00007 -0.00046 -0.00031 -0.00090 -0.00008
86 4PX 0.00000 -0.00001 0.00001 -0.00011 0.00000
87 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000
88 4PZ 0.00000 0.00002 0.00018 -0.00007 -0.00002
89 5PX 0.00000 0.00017 0.00007 -0.00020 0.00049
90 5PY 0.00000 0.00006 0.00002 -0.00007 -0.00035
91 5PZ 0.00020 -0.00221 -0.00159 -0.00066 -0.00218
92 8 H 1S 0.00000 -0.00036 -0.00071 -0.00785 -0.00023
93 2S 0.00013 -0.00030 -0.00221 -0.00308 -0.00458
94 3S 0.00007 -0.00046 -0.00031 -0.00090 -0.00008
95 4PX 0.00000 -0.00001 0.00001 -0.00011 0.00000
96 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000
97 4PZ 0.00000 0.00002 0.00018 -0.00007 -0.00002
98 5PX 0.00000 0.00017 0.00007 -0.00020 0.00049
99 5PY 0.00000 0.00006 0.00002 -0.00007 -0.00035
100 5PZ 0.00020 -0.00221 -0.00159 -0.00066 -0.00218
6 7 8 9 10
6 5PY 0.36577
7 5PZ 0.00000 0.35853
8 6PX 0.00000 0.00000 0.03106
9 6PY 0.05162 0.00000 0.00000 0.03106
10 6PZ 0.00000 0.10561 0.00000 0.00000 0.11749
11 7PX 0.00000 0.00000 0.00081 0.00000 0.00000
12 7PY 0.00068 0.00000 0.00000 0.00081 0.00000
13 7PZ 0.00000 0.00073 0.00000 0.00000 0.00019
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 2 C 1S 0.00000 -0.00119 0.00000 0.00000 -0.00347
25 2S 0.00000 0.02461 0.00000 0.00000 0.05644
26 3S 0.00000 0.02088 0.00000 0.00000 0.03565
27 4S 0.00000 0.00255 0.00000 0.00000 0.00884
28 5PX 0.00000 0.00000 0.00851 0.00000 0.00000
29 5PY 0.00013 0.00000 0.00000 0.00851 0.00000
30 5PZ 0.00000 0.07838 0.00000 0.00000 0.02852
31 6PX 0.00000 0.00000 0.01235 0.00000 0.00000
32 6PY 0.00851 0.00000 0.00000 0.01235 0.00000
33 6PZ 0.00000 0.02852 0.00000 0.00000 0.00957
34 7PX 0.00000 0.00000 0.00042 0.00000 0.00000
35 7PY 0.00016 0.00000 0.00000 0.00042 0.00000
36 7PZ 0.00000 -0.00082 0.00000 0.00000 -0.00303
37 8D 0 0.00000 0.00602 0.00000 0.00000 -0.00001
38 8D+1 0.00000 0.00000 0.00050 0.00000 0.00000
39 8D-1 0.00295 0.00000 0.00000 0.00050 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00012
43 9D+1 0.00000 0.00000 0.00242 0.00000 0.00000
44 9D-1 0.00397 0.00000 0.00000 0.00242 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.11757 0.01628 0.00000 0.04341 0.01342
48 2S 0.05124 0.00401 0.00000 0.02791 0.00530
49 3S 0.00017 0.00004 0.00000 0.00011 0.00012
50 4PX 0.00000 0.00000 0.00080 0.00000 0.00000
51 4PY 0.00444 0.00218 0.00000 -0.00007 0.00062
52 4PZ 0.00227 0.00069 0.00000 0.00028 0.00064
53 5PX 0.00000 0.00000 -0.00304 0.00000 0.00000
54 5PY -0.00183 0.00061 0.00000 -0.00240 0.00046
55 5PZ 0.00144 -0.00289 0.00000 0.00012 -0.00457
56 4 H 1S 0.02939 0.01628 0.03255 0.01085 0.01342
57 2S 0.01281 0.00401 0.02093 0.00698 0.00530
58 3S 0.00004 0.00004 0.00008 0.00003 0.00012
59 4PX 0.00251 0.00164 -0.00018 0.00033 0.00047
60 4PY 0.00039 0.00055 0.00033 0.00026 0.00016
61 4PZ 0.00057 0.00069 0.00021 0.00007 0.00064
62 5PX 0.00122 0.00046 -0.00279 0.00022 0.00035
63 5PY -0.00488 0.00015 0.00022 -0.00311 0.00012
64 5PZ 0.00036 -0.00289 0.00009 0.00003 -0.00457
65 5 H 1S 0.02939 0.01628 0.03255 0.01085 0.01342
66 2S 0.01281 0.00401 0.02093 0.00698 0.00530
67 3S 0.00004 0.00004 0.00008 0.00003 0.00012
68 4PX 0.00251 0.00164 -0.00018 0.00033 0.00047
69 4PY 0.00039 0.00055 0.00033 0.00026 0.00016
70 4PZ 0.00057 0.00069 0.00021 0.00007 0.00064
71 5PX 0.00122 0.00046 -0.00279 0.00022 0.00035
72 5PY -0.00488 0.00015 0.00022 -0.00311 0.00012
73 5PZ 0.00036 -0.00289 0.00009 0.00003 -0.00457
74 6 H 1S -0.00031 -0.00085 0.00000 0.00383 0.00154
75 2S -0.00610 -0.00413 0.00000 0.00027 -0.00641
76 3S -0.00011 -0.00003 0.00000 -0.00007 0.00003
77 4PX 0.00000 0.00000 0.00006 0.00000 0.00000
78 4PY 0.00000 -0.00002 0.00000 -0.00001 0.00025
79 4PZ -0.00003 0.00021 0.00000 0.00009 0.00066
80 5PX 0.00000 0.00000 -0.00079 0.00000 0.00000
81 5PY 0.00030 -0.00031 0.00000 0.00030 0.00003
82 5PZ -0.00290 -0.00097 0.00000 -0.00147 -0.00082
83 7 H 1S -0.00008 -0.00085 0.00287 0.00096 0.00154
84 2S -0.00153 -0.00413 0.00020 0.00007 -0.00641
85 3S -0.00003 -0.00003 -0.00006 -0.00002 0.00003
86 4PX 0.00000 -0.00001 -0.00002 0.00003 0.00019
87 4PY 0.00000 0.00000 0.00003 0.00002 0.00006
88 4PZ -0.00001 0.00021 0.00006 0.00002 0.00066
89 5PX -0.00035 -0.00023 0.00018 -0.00015 0.00002
90 5PY 0.00020 -0.00008 -0.00015 -0.00037 0.00001
91 5PZ -0.00073 -0.00097 -0.00111 -0.00037 -0.00082
92 8 H 1S -0.00008 -0.00085 0.00287 0.00096 0.00154
93 2S -0.00153 -0.00413 0.00020 0.00007 -0.00641
94 3S -0.00003 -0.00003 -0.00006 -0.00002 0.00003
95 4PX 0.00000 -0.00001 -0.00002 0.00003 0.00019
96 4PY 0.00000 0.00000 0.00003 0.00002 0.00006
97 4PZ -0.00001 0.00021 0.00006 0.00002 0.00066
98 5PX -0.00035 -0.00023 0.00018 -0.00015 0.00002
99 5PY 0.00020 -0.00008 -0.00015 -0.00037 0.00001
100 5PZ -0.00073 -0.00097 -0.00111 -0.00037 -0.00082
11 12 13 14 15
11 7PX 0.00006
12 7PY 0.00000 0.00006
13 7PZ 0.00000 0.00000 0.00265
14 8D 0 0.00000 0.00000 0.00000 0.00245
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00144
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 0.00044 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007
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 2 C 1S 0.00000 0.00000 0.00038 -0.00051 0.00000
25 2S 0.00000 0.00000 -0.00242 0.00510 0.00000
26 3S 0.00000 0.00000 0.00114 0.00138 0.00000
27 4S 0.00000 0.00000 -0.00391 0.00007 0.00000
28 5PX 0.00016 0.00000 0.00000 0.00000 0.00295
29 5PY 0.00000 0.00016 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 -0.00082 0.00602 0.00000
31 6PX 0.00042 0.00000 0.00000 0.00000 0.00050
32 6PY 0.00000 0.00042 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 -0.00303 -0.00001 0.00000
34 7PX 0.00003 0.00000 0.00000 0.00000 0.00001
35 7PY 0.00000 0.00003 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00072 -0.00006 0.00000
37 8D 0 0.00000 0.00000 -0.00006 0.00029 0.00000
38 8D+1 0.00001 0.00000 0.00000 0.00000 -0.00052
39 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 -0.00021 -0.00001 0.00000
43 9D+1 0.00004 0.00000 0.00000 0.00000 -0.00003
44 9D-1 0.00000 0.00004 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 0.00086 -0.00090 0.00089 0.00000
48 2S 0.00000 0.00113 -0.00009 0.00008 0.00000
49 3S 0.00000 0.00001 -0.00003 0.00000 0.00000
50 4PX 0.00001 0.00000 0.00000 0.00000 0.00009
51 4PY 0.00000 -0.00001 -0.00002 -0.00003 0.00000
52 4PZ 0.00000 0.00000 0.00007 -0.00011 0.00000
53 5PX -0.00010 0.00000 0.00000 0.00000 -0.00004
54 5PY 0.00000 -0.00016 -0.00002 -0.00002 0.00000
55 5PZ 0.00000 0.00000 0.00005 0.00011 0.00000
56 4 H 1S 0.00065 0.00022 -0.00090 0.00089 0.00274
57 2S 0.00085 0.00028 -0.00009 0.00008 0.00058
58 3S 0.00001 0.00000 -0.00003 0.00000 0.00000
59 4PX -0.00001 0.00000 -0.00001 -0.00002 0.00004
60 4PY 0.00000 0.00001 0.00000 -0.00001 0.00008
61 4PZ 0.00000 0.00000 0.00007 -0.00011 -0.00011
62 5PX -0.00015 0.00000 -0.00002 -0.00002 -0.00007
63 5PY 0.00000 -0.00012 -0.00001 -0.00001 0.00003
64 5PZ 0.00000 0.00000 0.00005 0.00011 -0.00024
65 5 H 1S 0.00065 0.00022 -0.00090 0.00089 0.00274
66 2S 0.00085 0.00028 -0.00009 0.00008 0.00058
67 3S 0.00001 0.00000 -0.00003 0.00000 0.00000
68 4PX -0.00001 0.00000 -0.00001 -0.00002 0.00004
69 4PY 0.00000 0.00001 0.00000 -0.00001 0.00008
70 4PZ 0.00000 0.00000 0.00007 -0.00011 -0.00011
71 5PX -0.00015 0.00000 -0.00002 -0.00002 -0.00007
72 5PY 0.00000 -0.00012 -0.00001 -0.00001 0.00003
73 5PZ 0.00000 0.00000 0.00005 0.00011 -0.00024
74 6 H 1S 0.00000 0.00013 -0.00270 0.00010 0.00000
75 2S 0.00000 -0.00010 -0.00135 -0.00011 0.00000
76 3S 0.00000 -0.00001 -0.00017 0.00000 0.00000
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
78 4PY 0.00000 0.00000 -0.00004 0.00002 0.00000
79 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000
80 5PX -0.00004 0.00000 0.00000 0.00000 -0.00004
81 5PY 0.00000 0.00005 -0.00006 0.00002 0.00000
82 5PZ 0.00000 -0.00004 0.00006 -0.00002 0.00000
83 7 H 1S 0.00010 0.00003 -0.00270 0.00010 0.00045
84 2S -0.00008 -0.00003 -0.00135 -0.00011 0.00079
85 3S -0.00001 0.00000 -0.00017 0.00000 0.00000
86 4PX 0.00000 0.00000 -0.00003 0.00002 0.00000
87 4PY 0.00000 0.00000 -0.00001 0.00001 0.00001
88 4PZ 0.00000 0.00000 0.00000 0.00003 0.00002
89 5PX 0.00003 0.00000 -0.00004 0.00001 -0.00008
90 5PY 0.00000 -0.00001 -0.00001 0.00000 0.00004
91 5PZ -0.00003 -0.00001 0.00006 -0.00002 0.00013
92 8 H 1S 0.00010 0.00003 -0.00270 0.00010 0.00045
93 2S -0.00008 -0.00003 -0.00135 -0.00011 0.00079
94 3S -0.00001 0.00000 -0.00017 0.00000 0.00000
95 4PX 0.00000 0.00000 -0.00003 0.00002 0.00000
96 4PY 0.00000 0.00000 -0.00001 0.00001 0.00001
97 4PZ 0.00000 0.00000 0.00000 0.00003 0.00002
98 5PX 0.00003 0.00000 -0.00004 0.00001 -0.00008
99 5PY 0.00000 -0.00001 -0.00001 0.00000 0.00004
100 5PZ -0.00003 -0.00001 0.00006 -0.00002 0.00013
16 17 18 19 20
16 8D-1 0.00144
17 8D+2 0.00000 0.00126
18 8D-2 0.00000 0.00000 0.00126
19 9D 0 0.00000 0.00000 0.00000 0.00065
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
21 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 -0.00103 0.00000 0.00000
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25 2S 0.00000 0.00000 0.00000 0.00684 0.00000
26 3S 0.00000 0.00000 0.00000 0.00155 0.00000
27 4S 0.00000 0.00000 0.00000 0.00030 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00397
29 5PY 0.00295 0.00000 0.00000 0.00000 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00242
32 6PY 0.00050 0.00000 0.00000 0.00000 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00012 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
35 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 0.00000 -0.00021 0.00000
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39 8D-1 -0.00052 0.00000 0.00000 0.00000 0.00000
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41 8D-2 0.00000 0.00000 0.00003 0.00000 0.00000
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45 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
47 3 H 1S 0.00365 0.00574 0.00000 0.00021 0.00000
48 2S 0.00078 0.00096 0.00000 0.00002 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 0.00000 -0.00027 0.00000 -0.00003
51 4PY 0.00012 0.00005 0.00000 -0.00002 0.00000
52 4PZ -0.00015 0.00012 0.00000 -0.00001 0.00000
53 5PX 0.00000 0.00000 0.00016 0.00000 0.00009
54 5PY -0.00004 -0.00030 0.00000 0.00001 0.00000
55 5PZ -0.00032 0.00003 0.00000 0.00011 0.00000
56 4 H 1S 0.00091 0.00144 0.00431 0.00021 -0.00117
57 2S 0.00019 0.00024 0.00072 0.00002 -0.00024
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00008 -0.00009 0.00007 -0.00001 0.00001
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86 4PX -0.00007 0.00000 0.00000 0.00000 0.00000
87 4PY 0.00011 0.00000 0.00000 0.00000 0.00000
88 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
89 5PX -0.00054 0.00000 0.00000 0.00000 0.00000
90 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
91 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000
92 8 H 1S -0.00428 0.00000 -0.00218 -0.02106 -0.00001
93 2S -0.00789 0.00000 -0.02106 -0.05163 -0.00111
94 3S -0.00006 0.00000 -0.00001 -0.00111 0.00000
95 4PX -0.00007 0.00000 0.00076 0.00030 0.00001
96 4PY 0.00011 0.00000 0.00000 0.00000 0.00000
97 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
98 5PX -0.00054 0.00000 -0.00643 -0.00999 -0.00008
99 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
100 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000
86 87 88 89 90
86 4PX 0.00150
87 4PY 0.00000 0.00072
88 4PZ 0.00000 0.00000 0.00054
89 5PX 0.00070 0.00000 0.00000 0.00497
90 5PY 0.00000 0.00011 0.00000 0.00000 0.00203
91 5PZ 0.00000 0.00000 0.00018 0.00000 0.00000
92 8 H 1S 0.00076 0.00000 0.00000 -0.00643 0.00000
93 2S 0.00030 0.00000 0.00000 -0.00999 0.00000
94 3S 0.00001 0.00000 0.00000 -0.00008 0.00000
95 4PX 0.00015 0.00000 0.00000 0.00005 0.00000
96 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005
97 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
98 5PX 0.00005 0.00000 0.00000 -0.00072 0.00000
99 5PY 0.00000 -0.00005 0.00000 0.00000 0.00020
100 5PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
91 92 93 94 95
91 5PZ 0.00272
92 8 H 1S 0.00000 0.39289
93 2S 0.00000 0.18376 0.23535
94 3S 0.00000 0.00226 0.00426 0.00022
95 4PX 0.00000 0.00000 0.00000 0.00000 0.00150
96 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
97 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
98 5PX 0.00000 0.00000 0.00000 0.00000 0.00070
99 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 5PZ -0.00032 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 4PY 0.00072
97 4PZ 0.00000 0.00054
98 5PX 0.00000 0.00000 0.00497
99 5PY 0.00011 0.00000 0.00000 0.00203
100 5PZ 0.00000 0.00018 0.00000 0.00000 0.00272
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99922 0.99961 0.99961 0.00000
2 2S 0.65662 0.32831 0.32831 0.00000
3 3S 0.20175 0.10088 0.10088 0.00000
4 4S 0.04297 0.02148 0.02148 0.00000
5 5PX 0.67974 0.33987 0.33987 0.00000
6 5PY 0.67974 0.33987 0.33987 0.00000
7 5PZ 0.66831 0.33416 0.33416 0.00000
8 6PX 0.21166 0.10583 0.10583 0.00000
9 6PY 0.21166 0.10583 0.10583 0.00000
10 6PZ 0.38976 0.19488 0.19488 0.00000
11 7PX 0.00480 0.00240 0.00240 0.00000
12 7PY 0.00480 0.00240 0.00240 0.00000
13 7PZ -0.02022 -0.01011 -0.01011 0.00000
14 8D 0 0.01805 0.00902 0.00902 0.00000
15 8D+1 0.01326 0.00663 0.00663 0.00000
16 8D-1 0.01326 0.00663 0.00663 0.00000
17 8D+2 0.01029 0.00515 0.00515 0.00000
18 8D-2 0.01029 0.00515 0.00515 0.00000
19 9D 0 0.01699 0.00849 0.00849 0.00000
20 9D+1 0.00974 0.00487 0.00487 0.00000
21 9D-1 0.00974 0.00487 0.00487 0.00000
22 9D+2 -0.01694 -0.00847 -0.00847 0.00000
23 9D-2 -0.01694 -0.00847 -0.00847 0.00000
24 2 C 1S 1.99922 0.99961 0.99961 0.00000
25 2S 0.65662 0.32831 0.32831 0.00000
26 3S 0.20175 0.10088 0.10088 0.00000
27 4S 0.04297 0.02148 0.02148 0.00000
28 5PX 0.67974 0.33987 0.33987 0.00000
29 5PY 0.67974 0.33987 0.33987 0.00000
30 5PZ 0.66831 0.33416 0.33416 0.00000
31 6PX 0.21166 0.10583 0.10583 0.00000
32 6PY 0.21166 0.10583 0.10583 0.00000
33 6PZ 0.38976 0.19488 0.19488 0.00000
34 7PX 0.00480 0.00240 0.00240 0.00000
35 7PY 0.00480 0.00240 0.00240 0.00000
36 7PZ -0.02022 -0.01011 -0.01011 0.00000
37 8D 0 0.01805 0.00902 0.00902 0.00000
38 8D+1 0.01326 0.00663 0.00663 0.00000
39 8D-1 0.01326 0.00663 0.00663 0.00000
40 8D+2 0.01029 0.00515 0.00515 0.00000
41 8D-2 0.01029 0.00515 0.00515 0.00000
42 9D 0 0.01699 0.00849 0.00849 0.00000
43 9D+1 0.00974 0.00487 0.00487 0.00000
44 9D-1 0.00974 0.00487 0.00487 0.00000
45 9D+2 -0.01694 -0.00847 -0.00847 0.00000
46 9D-2 -0.01694 -0.00847 -0.00847 0.00000
47 3 H 1S 0.76809 0.38404 0.38404 0.00000
48 2S 0.31525 0.15762 0.15762 0.00000
49 3S 0.00378 0.00189 0.00189 0.00000
50 4PX 0.00520 0.00260 0.00260 0.00000
51 4PY 0.01806 0.00903 0.00903 0.00000
52 4PZ 0.00630 0.00315 0.00315 0.00000
53 5PX -0.01678 -0.00839 -0.00839 0.00000
54 5PY -0.01131 -0.00565 -0.00565 0.00000
55 5PZ -0.02144 -0.01072 -0.01072 0.00000
56 4 H 1S 0.76809 0.38404 0.38404 0.00000
57 2S 0.31525 0.15762 0.15762 0.00000
58 3S 0.00378 0.00189 0.00189 0.00000
59 4PX 0.01485 0.00742 0.00742 0.00000
60 4PY 0.00842 0.00421 0.00421 0.00000
61 4PZ 0.00630 0.00315 0.00315 0.00000
62 5PX -0.01268 -0.00634 -0.00634 0.00000
63 5PY -0.01542 -0.00771 -0.00771 0.00000
64 5PZ -0.02144 -0.01072 -0.01072 0.00000
65 5 H 1S 0.76809 0.38404 0.38404 0.00000
66 2S 0.31525 0.15762 0.15762 0.00000
67 3S 0.00378 0.00189 0.00189 0.00000
68 4PX 0.01485 0.00742 0.00742 0.00000
69 4PY 0.00842 0.00421 0.00421 0.00000
70 4PZ 0.00630 0.00315 0.00315 0.00000
71 5PX -0.01268 -0.00634 -0.00634 0.00000
72 5PY -0.01542 -0.00771 -0.00771 0.00000
73 5PZ -0.02144 -0.01072 -0.01072 0.00000
74 6 H 1S 0.76809 0.38404 0.38404 0.00000
75 2S 0.31525 0.15762 0.15762 0.00000
76 3S 0.00378 0.00189 0.00189 0.00000
77 4PX 0.00520 0.00260 0.00260 0.00000
78 4PY 0.01806 0.00903 0.00903 0.00000
79 4PZ 0.00630 0.00315 0.00315 0.00000
80 5PX -0.01678 -0.00839 -0.00839 0.00000
81 5PY -0.01131 -0.00565 -0.00565 0.00000
82 5PZ -0.02144 -0.01072 -0.01072 0.00000
83 7 H 1S 0.76809 0.38404 0.38404 0.00000
84 2S 0.31525 0.15762 0.15762 0.00000
85 3S 0.00378 0.00189 0.00189 0.00000
86 4PX 0.01485 0.00742 0.00742 0.00000
87 4PY 0.00842 0.00421 0.00421 0.00000
88 4PZ 0.00630 0.00315 0.00315 0.00000
89 5PX -0.01268 -0.00634 -0.00634 0.00000
90 5PY -0.01542 -0.00771 -0.00771 0.00000
91 5PZ -0.02144 -0.01072 -0.01072 0.00000
92 8 H 1S 0.76809 0.38404 0.38404 0.00000
93 2S 0.31525 0.15762 0.15762 0.00000
94 3S 0.00378 0.00189 0.00189 0.00000
95 4PX 0.01485 0.00742 0.00742 0.00000
96 4PY 0.00842 0.00421 0.00421 0.00000
97 4PZ 0.00630 0.00315 0.00315 0.00000
98 5PX -0.01268 -0.00634 -0.00634 0.00000
99 5PY -0.01542 -0.00771 -0.00771 0.00000
100 5PZ -0.02144 -0.01072 -0.01072 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.256718 0.534775 0.370502 0.370502 0.370502 -0.034817
2 C 0.534775 4.256718 -0.034817 -0.034817 -0.034817 0.370502
3 H 0.370502 -0.034817 1.023459 -0.129848 -0.129848 0.056214
4 H 0.370502 -0.034817 -0.129848 1.023459 -0.129848 -0.044256
5 H 0.370502 -0.034817 -0.129848 -0.129848 1.023459 -0.044256
6 H -0.034817 0.370502 0.056214 -0.044256 -0.044256 1.023459
7 H -0.034817 0.370502 -0.044256 -0.044256 0.056214 -0.129848
8 H -0.034817 0.370502 -0.044256 0.056214 -0.044256 -0.129848
7 8
1 C -0.034817 -0.034817
2 C 0.370502 0.370502
3 H -0.044256 -0.044256
4 H -0.044256 0.056214
5 H 0.056214 -0.044256
6 H -0.129848 -0.129848
7 H 1.023459 -0.129848
8 H -0.129848 1.023459
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 H 0.000000 0.000000
4 H 0.000000 0.000000
5 H 0.000000 0.000000
6 H 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.201451 0.000000
2 C 0.201451 0.000000
3 H -0.067150 0.000000
4 H -0.067150 0.000000
5 H -0.067150 0.000000
6 H -0.067150 0.000000
7 H -0.067150 0.000000
8 H -0.067150 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
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 110.3605
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= -14.9991 YY= -14.9991 ZZ= -15.7009
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.2339 YY= 0.2339 ZZ= -0.4679
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= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -29.9208 YYYY= -29.9208 ZZZZ= -96.3184 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4871 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.9736 XXZZ= -19.9269 YYZZ= -19.9269
XXYZ= -1.4871 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.214222410300D+01 E-N=-2.679160827066D+02 KE= 7.908680192563D+01
Symmetry AG KE= 3.901396456051D+01
Symmetry BG KE= 2.031115468767D+00
Symmetry AU KE= 1.762113287244D+00
Symmetry BU KE= 3.627960860911D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.220443 16.025066
2 (A2U)--O -11.219860 16.032263
3 (A1G)--O -1.016813 1.277102
4 (A2U)--O -0.841133 1.226485
5 (EU)--O -0.594004 0.881057
6 (EU)--O -0.594004 0.881057
7 (A1G)--O -0.509051 1.189257
8 (EG)--O -0.484739 1.015558
9 (EG)--O -0.484739 1.015558
10 (A1G)--V 0.038403 0.082212
11 (A2U)--V 0.050942 0.076506
12 (EU)--V 0.053687 0.070049
13 (EU)--V 0.053687 0.070049
14 (EG)--V 0.082535 0.097023
15 (EG)--V 0.082535 0.097023
16 (A1G)--V 0.124194 0.152453
17 (EG)--V 0.143144 0.165343
18 (EG)--V 0.143144 0.165343
19 (A2U)--V 0.151616 0.205722
20 (A1G)--V 0.175021 0.339755
21 (EU)--V 0.176985 0.247168
22 (EU)--V 0.176985 0.247168
23 (A2U)--V 0.206304 0.337826
24 (EG)--V 0.295608 0.513100
25 (EG)--V 0.295608 0.513100
26 (EU)--V 0.299983 0.585769
27 (EU)--V 0.299983 0.585769
28 (EU)--V 0.377078 0.430203
29 (EU)--V 0.377078 0.430203
30 (A2U)--V 0.381281 0.756295
31 (A1G)--V 0.388643 0.601927
32 (A2U)--V 0.420098 0.812588
33 (EG)--V 0.426131 0.615631
34 (EG)--V 0.426131 0.615631
35 (A1G)--V 0.461923 0.823160
36 (EU)--V 0.481637 0.671675
37 (EU)--V 0.481637 0.671675
38 (A1U)--V 0.484642 0.517577
39 (EG)--V 0.548570 0.598506
40 (EG)--V 0.548570 0.598506
41 (A2U)--V 0.580321 1.000496
42 (A1G)--V 0.581118 0.858067
43 (A2G)--V 0.587866 0.620117
44 (EU)--V 0.614412 1.037736
45 (EU)--V 0.614412 1.037736
46 (EG)--V 0.631009 0.658805
47 (EG)--V 0.631009 0.658805
48 (EG)--V 0.657329 0.970632
49 (EG)--V 0.657329 0.970632
50 (A2U)--V 0.717205 2.037465
51 (A1G)--V 0.723943 0.807131
52 (EU)--V 0.732475 0.798929
53 (EU)--V 0.732475 0.798929
54 (A2U)--V 0.743247 0.806891
55 (EU)--V 0.799016 0.980682
56 (EU)--V 0.799016 0.980682
57 (EG)--V 0.905542 1.019535
58 (EG)--V 0.905542 1.019535
59 (EG)--V 1.024672 2.152578
60 (EG)--V 1.024672 2.152578
61 (A1G)--V 1.112291 2.270641
62 (A2U)--V 1.150941 2.233378
63 (EU)--V 1.218353 2.309551
64 (EU)--V 1.218353 2.309551
65 (A1G)--V 1.272459 2.018379
66 (A2U)--V 1.364003 2.603473
67 (EU)--V 1.448867 2.020888
68 (EU)--V 1.448867 2.020888
69 (EG)--V 1.519534 2.130429
70 (EG)--V 1.519534 2.130429
71 (EU)--V 1.785818 2.276621
72 (EU)--V 1.785818 2.276621
73 (A1U)--V 1.899246 2.247326
74 (A1G)--V 1.910545 2.606829
75 (A2G)--V 1.913026 2.261814
76 (EG)--V 1.946995 2.409051
77 (EG)--V 1.946995 2.409051
78 (EU)--V 2.039396 2.388024
79 (EU)--V 2.039396 2.388024
80 (A1G)--V 2.106303 3.138067
81 (EG)--V 2.192616 2.781973
82 (EG)--V 2.192616 2.781973
83 (A2U)--V 2.201410 2.913866
84 (EG)--V 2.248083 2.893397
85 (EG)--V 2.248083 2.893397
86 (EU)--V 2.259629 2.972036
87 (EU)--V 2.259629 2.972036
88 (A1G)--V 2.449106 2.890286
89 (A2U)--V 2.490942 3.251319
90 (EU)--V 2.617245 3.156557
91 (EU)--V 2.617245 3.156557
92 (EG)--V 2.683042 3.483098
93 (EG)--V 2.683042 3.483098
94 (A2U)--V 2.837073 4.066694
95 (A1G)--V 2.878122 4.167086
96 (A2U)--V 2.925475 3.763232
97 (EG)--V 2.945490 4.040275
98 (EG)--V 2.945490 4.040275
99 (EU)--V 3.134830 4.562977
100 (EU)--V 3.134830 4.562977
Total kinetic energy from orbitals= 7.908680192563D+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 C(13) 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
6 H(1) 0.00000 0.00000 0.00000 0.00000
7 H(1) 0.00000 0.00000 0.00000 0.00000
8 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
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 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
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 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 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
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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 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
7 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
8 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 Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 6.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H6\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.5300363
3\H,1,1.09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H
,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,1
80.,0\H,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.37413
99,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2372033\MP2=
-79.5509504\MP3=-79.5834008\PUHF=-79.2372033\PMP2-0=-79.5509504\MP4SDQ
=-79.5873292\CCSD=-79.5877284\CCSD(T)=-79.5974771\RMSD=5.233e-09\PG=D0
3D [C3(C1.C1),3SGD(H2)]\\@
I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING,
BUT YOU ARE ABSOLUTELY RIGHT.
M.S.GORDON, IN A NDSU FACULTY MEETING
Job cpu time: 0 days 2 hours 47 minutes 10.6 seconds.
File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:15:43 2019.
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