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srDFT_G2/G09/Small_core/Molecules/vtz/PH3.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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Entering Gaussian System, Link 0=g09
Input=PH3.inp
Output=PH3.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-1163.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1164.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 21:05:05 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
P
X 1 1.
H 1 R 2 BETA
H 1 R 2 BETA 3 120. 0
H 1 R 2 BETA 3 -120. 0
Variables:
R 1.42206
BETA 122.94861
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 31 1 1 1
AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 2.7928460 2.7928460 2.7928460
AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 21:05:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.000000
2 1 0 1.193330 0.000000 -0.773437
3 1 0 -0.596665 -1.033455 -0.773437
4 1 0 -0.596665 1.033455 -0.773437
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 P 0.000000
2 H 1.422056 0.000000
3 H 1.422056 2.066909 0.000000
4 H 1.422056 2.066909 2.066909 0.000000
Stoichiometry H3P
Framework group C3V[C3(P),3SGV(H)]
Deg. of freedom 2
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.128906
2 1 0 0.000000 1.193330 -0.644531
3 1 0 1.033455 -0.596665 -0.644531
4 1 0 -1.033455 -0.596665 -0.644531
---------------------------------------------------------------------
Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103
Leave Link 202 at Wed Mar 27 21:05:05 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 84 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076
0.3124000000D+06 0.5764091004D-04
0.4680000000D+05 0.4478410293D-03
0.1065000000D+05 0.2346978532D-02
0.3018000000D+04 0.9772573146D-02
0.9868000000D+03 0.3411096726D-01
0.3574000000D+03 0.1000955474D+00
0.1396000000D+03 0.2340950740D+00
0.5763000000D+02 0.3818858240D+00
0.2460000000D+02 0.3174111914D+00
0.1012000000D+02 0.7089576183D-01
0.1805000000D+01 0.4038263680D-02
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076
0.3018000000D+04 -0.1081317431D-04
0.9868000000D+03 -0.2023738393D-03
0.3574000000D+03 -0.1662574110D-02
0.1396000000D+03 -0.1076395590D-01
0.5763000000D+02 -0.4608972279D-01
0.2460000000D+02 -0.1034635888D+00
0.1012000000D+02 0.5591776592D-01
0.4283000000D+01 0.5310306353D+00
0.1805000000D+01 0.5202543715D+00
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076
0.3018000000D+04 -0.1892550663D-05
0.9868000000D+03 0.5428187278D-05
0.1396000000D+03 0.2660144015D-03
0.5763000000D+02 0.9877977341D-03
0.2460000000D+02 0.4720659090D-02
0.1012000000D+02 -0.3298171869D-02
0.4283000000D+01 -0.7260629942D-01
0.1805000000D+01 -0.3366220404D+00
0.2782000000D+00 0.1153296401D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076
0.6158000000D+00 0.1000000000D+01
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076
0.1055000000D+00 0.1000000000D+01
Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.243597362076
0.5049000000D+03 0.2432259834D-02
0.1194000000D+03 0.1929407536D-01
0.3796000000D+02 0.8841910987D-01
0.1395000000D+02 0.2545303458D+00
0.5457000000D+01 0.4398877607D+00
0.2177000000D+01 0.3832874854D+00
Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.243597362076
0.1194000000D+03 -0.9580976701D-04
0.3796000000D+02 -0.7898985479D-03
0.1395000000D+02 -0.6425118319D-02
0.5457000000D+01 -0.1491216401D-01
0.2177000000D+01 -0.3173538774D-01
0.2877000000D+00 0.1011555363D+01
Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.243597362076
0.8010000000D+00 0.1000000000D+01
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076
0.9714000000D-01 0.1000000000D+01
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076
0.2160000000D+00 0.1000000000D+01
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076
0.6520000000D+00 0.1000000000D+01
Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.243597362076
0.4520000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.255067787720 -1.217986810379
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.255067787720 -1.217986810379
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.255067787720 -1.217986810379
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.255067787720 -1.217986810379
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.255067787720 -1.217986810379
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.255067787720 -1.217986810379
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 49 - 49 1.952945991421 -1.127533893860 -1.217986810379
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 20 S 1 bf 50 - 50 1.952945991421 -1.127533893860 -1.217986810379
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 51 - 51 1.952945991421 -1.127533893860 -1.217986810379
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 52 - 54 1.952945991421 -1.127533893860 -1.217986810379
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 55 - 57 1.952945991421 -1.127533893860 -1.217986810379
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 24 D 1 bf 58 - 62 1.952945991421 -1.127533893860 -1.217986810379
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 25 S 3 bf 63 - 63 -1.952945991421 -1.127533893860 -1.217986810379
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 26 S 1 bf 64 - 64 -1.952945991421 -1.127533893860 -1.217986810379
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 27 S 1 bf 65 - 65 -1.952945991421 -1.127533893860 -1.217986810379
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 66 - 68 -1.952945991421 -1.127533893860 -1.217986810379
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 29 P 1 bf 69 - 71 -1.952945991421 -1.127533893860 -1.217986810379
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 30 D 1 bf 72 - 76 -1.952945991421 -1.127533893860 -1.217986810379
0.1057000000D+01 0.1000000000D+01
There are 53 symmetry adapted cartesian basis functions of A' symmetry.
There are 31 symmetry adapted cartesian basis functions of A" symmetry.
There are 47 symmetry adapted basis functions of A' symmetry.
There are 29 symmetry adapted basis functions of A" symmetry.
76 basis functions, 146 primitive gaussians, 84 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 17.5135284332 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 21:05:05 2019, MaxMem= 33554432 cpu: 0.1
(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= 76 RedAO= T EigKep= 3.57D-03 NBF= 47 29
NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29
Leave Link 302 at Wed Mar 27 21:05:06 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 21:05:06 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -342.218328146815
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E)
(A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Mar 27 21:05:06 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6503314.
IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027
LenX= 29203027 LenY= 29195530
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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -342.456450897292
DIIS: error= 4.71D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -342.456450897292 IErMin= 1 ErrMin= 4.71D-02
ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-02 BMatP= 9.45D-02
IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.551 Goal= None Shift= 0.000
GapD= 0.551 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.44D-03 MaxDP=6.89D-02 OVMax= 4.44D-02
Cycle 2 Pass 1 IDiag 1:
E= -342.486345682148 Delta-E= -0.029894784856 Rises=F Damp=F
DIIS: error= 3.49D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -342.486345682148 IErMin= 2 ErrMin= 3.49D-03
ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 9.45D-02
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02
Coeff-Com: -0.611D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.590D-02 0.101D+01
Gap= 0.527 Goal= None Shift= 0.000
RMSDP=3.96D-04 MaxDP=1.11D-02 DE=-2.99D-02 OVMax= 9.82D-03
Cycle 3 Pass 1 IDiag 1:
E= -342.487074217210 Delta-E= -0.000728535061 Rises=F Damp=F
DIIS: error= 8.63D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -342.487074217210 IErMin= 3 ErrMin= 8.63D-04
ErrMax= 8.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 5.44D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03
Coeff-Com: -0.402D-02-0.988D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.399D-02-0.980D-01 0.110D+01
Gap= 0.525 Goal= None Shift= 0.000
RMSDP=9.22D-05 MaxDP=1.52D-03 DE=-7.29D-04 OVMax= 3.59D-03
Cycle 4 Pass 1 IDiag 1:
E= -342.487152833495 Delta-E= -0.000078616285 Rises=F Damp=F
DIIS: error= 2.86D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -342.487152833495 IErMin= 4 ErrMin= 2.86D-04
ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 2.89D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03
Coeff-Com: -0.753D-03-0.352D-01-0.610D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.750D-03-0.351D-01-0.609D-01 0.110D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=3.44D-05 MaxDP=8.25D-04 DE=-7.86D-05 OVMax= 1.40D-03
Cycle 5 Pass 1 IDiag 1:
E= -342.487161841496 Delta-E= -0.000009008002 Rises=F Damp=F
DIIS: error= 7.98D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -342.487161841496 IErMin= 5 ErrMin= 7.98D-05
ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 3.21D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01
Coeff: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=1.09D-05 MaxDP=1.60D-04 DE=-9.01D-06 OVMax= 4.80D-04
Cycle 6 Pass 1 IDiag 1:
E= -342.487162573213 Delta-E= -0.000000731717 Rises=F Damp=F
DIIS: error= 8.10D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -342.487162573213 IErMin= 6 ErrMin= 8.10D-06
ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 2.07D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01
Coeff: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=1.79D-06 MaxDP=3.05D-05 DE=-7.32D-07 OVMax= 7.15D-05
Cycle 7 Pass 1 IDiag 1:
E= -342.487162586925 Delta-E= -0.000000013712 Rises=F Damp=F
DIIS: error= 1.39D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -342.487162586925 IErMin= 7 ErrMin= 1.39D-06
ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 4.74D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01
Coeff-Com: 0.107D+01
Coeff: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01
Coeff: 0.107D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=2.24D-07 MaxDP=2.56D-06 DE=-1.37D-08 OVMax= 6.44D-06
Cycle 8 Pass 1 IDiag 1:
E= -342.487162587129 Delta-E= -0.000000000204 Rises=F Damp=F
DIIS: error= 1.84D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -342.487162587129 IErMin= 8 ErrMin= 1.84D-07
ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 7.73D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01
Coeff-Com: -0.871D-01 0.110D+01
Coeff: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01
Coeff: -0.871D-01 0.110D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=3.69D-08 MaxDP=7.88D-07 DE=-2.04D-10 OVMax= 1.52D-06
Cycle 9 Pass 1 IDiag 1:
E= -342.487162587131 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.88D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -342.487162587131 IErMin= 9 ErrMin= 5.88D-08
ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.75D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02
Coeff-Com: -0.155D-01-0.312D+00 0.132D+01
Coeff: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02
Coeff: -0.155D-01-0.312D+00 0.132D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=1.04D-08 MaxDP=2.08D-07 DE=-1.48D-12 OVMax= 3.80D-07
Cycle 10 Pass 1 IDiag 1:
E= -342.487162587135 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.26D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -342.487162587135 IErMin=10 ErrMin= 3.26D-09
ErrMax= 3.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-16 BMatP= 9.19D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02
Coeff-Com: 0.440D-02 0.538D-01-0.300D+00 0.124D+01
Coeff: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02
Coeff: 0.440D-02 0.538D-01-0.300D+00 0.124D+01
Gap= 0.526 Goal= None Shift= 0.000
RMSDP=1.86D-09 MaxDP=3.72D-08 DE=-4.55D-12 OVMax= 5.08D-08
SCF Done: E(ROHF) = -342.487162587 A.U. after 10 cycles
NFock= 10 Conv=0.19D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.424433623681D+02 PE=-8.507273978520D+02 EE= 1.482833444635D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 21:05:07 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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 1.00D-05
Largest core mixing into a valence orbital is 5.11D-06
Largest valence mixing into a core orbital is 1.00D-05
Largest core mixing into a valence orbital is 5.11D-06
Range of M.O.s used for correlation: 2 76
NBasis= 76 NAE= 9 NBE= 9 NFC= 1 NFV= 0
NROrb= 75 NOA= 8 NOB= 8 NVA= 67 NVB= 67
Singles contribution to E2= -0.7101487413D-16
Leave Link 801 at Wed Mar 27 21:05:08 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 8 LenV= 33193592
LASXX= 777752 LTotXX= 777752 LenRXX= 1598676
LTotAB= 820924 MaxLAS= 1611000 LenRXY= 0
NonZer= 2376428 LenScr= 4128768 LnRSAI= 1611000
LnScr1= 2949120 LExtra= 0 Total= 10287564
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(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= 8 LenV= 33193592
LASXX= 777752 LTotXX= 777752 LenRXX= 1433036
LTotAB= 655284 MaxLAS= 1611000 LenRXY= 0
NonZer= 2210788 LenScr= 3932160 LnRSAI= 1611000
LnScr1= 2949120 LExtra= 0 Total= 9925316
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 8.
(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 = 0.7156158382D-02 E2= -0.2043425989D-01
alpha-beta T2 = 0.6087959008D-01 E2= -0.1731243762D+00
beta-beta T2 = 0.7156158382D-02 E2= -0.2043425989D-01
ANorm= 0.1036914609D+01
E2 = -0.2139928960D+00 EUMP2 = -0.34270115548315D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.34248716259D+03 E(PMP2)= -0.34270115548D+03
Leave Link 804 at Wed Mar 27 21:05:10 2019, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6463754.
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= 2926 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= 184
NAB= 64 NAA= 28 NBB= 28.
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
MP4(R+Q)= 0.29273904D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.7731594D-02 conv= 1.00D-05.
RLE energy= -0.2092240058
E3= -0.24396316D-01 EROMP3= -0.34272555180D+03
E4(SDQ)= -0.30358806D-02 ROMP4(SDQ)= -0.34272858768D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20911531 E(Corr)= -342.69627789
NORM(A)= 0.10346148D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.6647776D-01 conv= 1.00D-05.
RLE energy= -0.2138540933
DE(Corr)= -0.23297802 E(CORR)= -342.72014060 Delta=-2.39D-02
NORM(A)= 0.10367420D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 2.2822364D-01 conv= 1.00D-05.
RLE energy= -0.2318219729
DE(Corr)= -0.23417282 E(CORR)= -342.72133541 Delta=-1.19D-03
NORM(A)= 0.10466341D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 8.3996014D-02 conv= 1.00D-05.
RLE energy= -0.2423539717
DE(Corr)= -0.23877510 E(CORR)= -342.72593769 Delta=-4.60D-03
NORM(A)= 0.10541580D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 9.2174026D-03 conv= 1.00D-05.
RLE energy= -0.2404283506
DE(Corr)= -0.24172300 E(CORR)= -342.72888559 Delta=-2.95D-03
NORM(A)= 0.10529070D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 9.2664383D-03 conv= 1.00D-05.
RLE energy= -0.2415360919
DE(Corr)= -0.24123272 E(CORR)= -342.72839531 Delta= 4.90D-04
NORM(A)= 0.10537338D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 4.8799724D-04 conv= 1.00D-05.
RLE energy= -0.2415193849
DE(Corr)= -0.24152458 E(CORR)= -342.72868717 Delta=-2.92D-04
NORM(A)= 0.10537229D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.2206708D-04 conv= 1.00D-05.
RLE energy= -0.2415203649
DE(Corr)= -0.24151986 E(CORR)= -342.72868244 Delta= 4.72D-06
NORM(A)= 0.10537238D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.8588249D-05 conv= 1.00D-05.
RLE energy= -0.2415200763
DE(Corr)= -0.24152013 E(CORR)= -342.72868272 Delta=-2.78D-07
NORM(A)= 0.10537238D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.3188605D-05 conv= 1.00D-05.
RLE energy= -0.2415201498
DE(Corr)= -0.24152010 E(CORR)= -342.72868268 Delta= 3.72D-08
NORM(A)= 0.10537238D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.3115182D-06 conv= 1.00D-05.
RLE energy= -0.2415201368
DE(Corr)= -0.24152015 E(CORR)= -342.72868274 Delta=-5.81D-08
NORM(A)= 0.10537238D+01
CI/CC converged in 11 iterations to DelEn=-5.81D-08 Conv= 1.00D-07 ErrA1= 3.31D-06 Conv= 1.00D-05
Largest amplitude= 4.43D-02
Time for triples= 29.94 seconds.
T4(CCSD)= -0.78507774D-02
T5(CCSD)= 0.18518370D-03
CCSD(T)= -0.34273634834D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 21:08:16 2019, MaxMem= 33554432 cpu: 42.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E)
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E)
(E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E)
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1)
(A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
(A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093
Alpha occ. eigenvalues -- -0.85362 -0.51909 -0.51909 -0.38851
Alpha virt. eigenvalues -- 0.13772 0.15271 0.15271 0.30033 0.30033
Alpha virt. eigenvalues -- 0.39086 0.41771 0.41771 0.42139 0.49867
Alpha virt. eigenvalues -- 0.49867 0.57309 0.64092 0.77462 0.77462
Alpha virt. eigenvalues -- 0.93847 0.98434 0.98434 1.11674 1.11674
Alpha virt. eigenvalues -- 1.24389 1.32521 1.32521 1.45012 1.51054
Alpha virt. eigenvalues -- 1.51054 1.55764 1.59253 1.78983 1.78983
Alpha virt. eigenvalues -- 1.81265 1.90444 1.90444 1.96690 1.99586
Alpha virt. eigenvalues -- 1.99586 2.36012 2.67631 2.67631 2.90936
Alpha virt. eigenvalues -- 2.99538 2.99538 3.47689 3.47689 3.49704
Alpha virt. eigenvalues -- 3.54416 3.54416 3.77436 3.86315 3.86315
Alpha virt. eigenvalues -- 3.91097 3.91841 4.02523 4.02523 4.03715
Alpha virt. eigenvalues -- 4.22255 4.25531 4.25531 4.46120 4.51663
Alpha virt. eigenvalues -- 4.51663 4.55923 4.58083 4.58083 5.05657
Alpha virt. eigenvalues -- 5.05657 6.19200
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
Eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093
1 1 P 1S 1.00102 -0.27253 0.00000 0.00000 -0.00157
2 2S -0.00325 0.99301 0.00000 0.00000 0.00766
3 3S 0.00058 -0.01030 0.00000 0.00000 0.00143
4 4S -0.00097 0.06268 0.00000 0.00000 -0.00261
5 5S -0.00017 0.00297 0.00000 0.00000 0.00076
6 6PX 0.00000 0.00000 0.00000 0.96046 0.00000
7 6PY 0.00000 0.00000 0.96046 0.00000 0.00000
8 6PZ -0.00010 -0.00461 0.00000 0.00000 0.96145
9 7PX 0.00000 0.00000 0.00000 -0.00539 0.00000
10 7PY 0.00000 0.00000 -0.00539 0.00000 0.00000
11 7PZ -0.00015 0.00170 0.00000 0.00000 -0.00448
12 8PX 0.00000 0.00000 0.00000 0.07840 0.00000
13 8PY 0.00000 0.00000 0.07840 0.00000 0.00000
14 8PZ 0.00009 -0.00187 0.00000 0.00000 0.07628
15 9PX 0.00000 0.00000 0.00000 0.00084 0.00000
16 9PY 0.00000 0.00000 0.00084 0.00000 0.00000
17 9PZ 0.00004 -0.00053 0.00000 0.00000 0.00091
18 10D 0 0.00000 0.00017 0.00000 0.00000 0.00100
19 10D+1 0.00000 0.00000 0.00000 0.00171 0.00000
20 10D-1 0.00000 0.00000 0.00171 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00041 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00041 0.00000
23 11D 0 -0.00001 -0.00032 0.00000 0.00000 -0.00096
24 11D+1 0.00000 0.00000 0.00000 -0.00098 0.00000
25 11D-1 0.00000 0.00000 -0.00098 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00008 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.00008 0.00000
28 12F 0 0.00001 -0.00003 0.00000 0.00000 -0.00012
29 12F+1 0.00000 0.00000 0.00000 -0.00018 0.00000
30 12F-1 0.00000 0.00000 -0.00018 0.00000 0.00000
31 12F+2 0.00000 0.00000 -0.00003 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 -0.00003 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00001 0.00002 0.00000 0.00000 0.00003
35 2 H 1S 0.00000 0.00019 0.00048 0.00000 -0.00029
36 2S -0.00008 0.00107 0.00224 0.00000 -0.00109
37 3S 0.00003 -0.00047 -0.00014 0.00000 0.00001
38 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
39 4PY 0.00000 -0.00002 0.00008 0.00000 -0.00003
40 4PZ 0.00000 0.00001 -0.00003 0.00000 0.00001
41 5PX 0.00000 0.00000 0.00000 0.00055 0.00000
42 5PY 0.00004 -0.00046 -0.00056 0.00000 0.00065
43 5PZ -0.00002 0.00023 0.00043 0.00000 0.00006
44 6D 0 0.00000 -0.00004 0.00002 0.00000 -0.00005
45 6D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
46 6D-1 -0.00001 0.00000 0.00022 0.00000 -0.00003
47 6D+2 0.00000 -0.00004 0.00019 0.00000 -0.00004
48 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
49 3 H 1S 0.00000 0.00019 -0.00024 0.00041 -0.00029
50 2S -0.00008 0.00107 -0.00112 0.00194 -0.00109
51 3S 0.00003 -0.00047 0.00007 -0.00012 0.00001
52 4PX 0.00000 -0.00002 -0.00004 0.00006 -0.00003
53 4PY 0.00000 0.00001 0.00001 -0.00004 0.00002
54 4PZ 0.00000 0.00001 0.00001 -0.00002 0.00001
55 5PX 0.00003 -0.00040 0.00048 -0.00028 0.00056
56 5PY -0.00002 0.00023 0.00027 0.00048 -0.00032
57 5PZ -0.00002 0.00023 -0.00022 0.00037 0.00006
58 6D 0 0.00000 -0.00004 -0.00001 0.00002 -0.00005
59 6D+1 -0.00001 0.00000 -0.00011 0.00015 -0.00003
60 6D-1 0.00000 0.00000 0.00002 -0.00011 0.00002
61 6D+2 0.00000 0.00002 0.00002 -0.00010 0.00002
62 6D-2 0.00000 -0.00004 -0.00010 0.00013 -0.00003
63 4 H 1S 0.00000 0.00019 -0.00024 -0.00041 -0.00029
64 2S -0.00008 0.00107 -0.00112 -0.00194 -0.00109
65 3S 0.00003 -0.00047 0.00007 0.00012 0.00001
66 4PX 0.00000 0.00002 0.00004 0.00006 0.00003
67 4PY 0.00000 0.00001 0.00001 0.00004 0.00002
68 4PZ 0.00000 0.00001 0.00001 0.00002 0.00001
69 5PX -0.00003 0.00040 -0.00048 -0.00028 -0.00056
70 5PY -0.00002 0.00023 0.00027 -0.00048 -0.00032
71 5PZ -0.00002 0.00023 -0.00022 -0.00037 0.00006
72 6D 0 0.00000 -0.00004 -0.00001 -0.00002 -0.00005
73 6D+1 0.00001 0.00000 0.00011 0.00015 0.00003
74 6D-1 0.00000 0.00000 0.00002 0.00011 0.00002
75 6D+2 0.00000 0.00002 0.00002 0.00010 0.00002
76 6D-2 0.00000 0.00004 0.00010 0.00013 0.00003
6 7 8 9 10
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
Eigenvalues -- -0.85362 -0.51909 -0.51909 -0.38851 0.13772
1 1 P 1S 0.06227 0.00000 0.00000 0.03028 0.02814
2 2S -0.23948 0.00000 0.00000 -0.11636 -0.14358
3 3S 0.47898 0.00000 0.00000 0.26186 0.16925
4 4S 0.04942 0.00000 0.00000 0.03760 -0.03878
5 5S 0.22182 0.00000 0.00000 0.31358 2.88507
6 6PX 0.00000 0.00000 -0.16333 0.00000 0.00000
7 6PY 0.00000 -0.16333 0.00000 0.00000 0.00000
8 6PZ 0.04408 0.00000 0.00000 -0.19114 0.05372
9 7PX 0.00000 0.00000 0.35834 0.00000 0.00000
10 7PY 0.00000 0.35834 0.00000 0.00000 0.00000
11 7PZ -0.06534 0.00000 0.00000 0.41826 -0.24127
12 8PX 0.00000 0.00000 0.09793 0.00000 0.00000
13 8PY 0.00000 0.09793 0.00000 0.00000 0.00000
14 8PZ -0.02294 0.00000 0.00000 0.12742 -0.03155
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17 9PZ -0.00802 0.00000 0.00000 0.32233 -1.33670
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22 10D-2 0.00000 0.00000 -0.04489 0.00000 0.00000
23 11D 0 -0.00315 0.00000 0.00000 -0.00038 -0.00268
24 11D+1 0.00000 0.00000 -0.05551 0.00000 0.00000
25 11D-1 0.00000 -0.05551 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.04232 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.04232 0.00000 0.00000
28 12F 0 0.00797 0.00000 0.00000 -0.00782 0.02835
29 12F+1 0.00000 0.00000 0.00486 0.00000 0.00000
30 12F-1 0.00000 0.00486 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.01742 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.01742 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00866 0.00000 0.00000 0.00426 -0.02878
35 2 H 1S 0.07762 0.15520 0.00000 -0.05517 -0.00999
36 2S 0.11961 0.24786 0.00000 -0.10347 -0.07800
37 3S 0.02599 0.15000 0.00000 -0.05827 -1.43847
38 4PX 0.00000 0.00000 0.00294 0.00000 0.00000
39 4PY -0.00671 -0.00662 0.00000 0.00383 -0.01931
40 4PZ 0.00374 0.00616 0.00000 0.00183 0.00491
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42 5PY -0.01157 -0.00257 0.00000 0.00725 0.12075
43 5PZ 0.00658 0.00830 0.00000 0.00509 -0.04244
44 6D 0 -0.00050 0.00072 0.00000 0.00138 0.00065
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47 6D+2 -0.00192 0.00017 0.00000 0.00143 0.00435
48 6D-2 0.00000 0.00000 -0.00153 0.00000 0.00000
49 3 H 1S 0.07762 -0.07760 0.13441 -0.05517 -0.00999
50 2S 0.11961 -0.12393 0.21466 -0.10347 -0.07800
51 3S 0.02599 -0.07500 0.12990 -0.05827 -1.43847
52 4PX -0.00581 0.00414 -0.00423 0.00332 -0.01672
53 4PY 0.00335 0.00055 0.00414 -0.00192 0.00966
54 4PZ 0.00374 -0.00308 0.00533 0.00183 0.00491
55 5PX -0.01002 0.00458 0.00007 0.00628 0.10458
56 5PY 0.00578 0.00536 0.00458 -0.00362 -0.06038
57 5PZ 0.00658 -0.00415 0.00719 0.00509 -0.04244
58 6D 0 -0.00050 -0.00036 0.00062 0.00138 0.00065
59 6D+1 -0.00186 0.00089 -0.00064 0.00048 0.00404
60 6D-1 0.00107 0.00039 0.00089 -0.00028 -0.00233
61 6D+2 0.00096 -0.00110 -0.00073 -0.00071 -0.00217
62 6D-2 -0.00166 -0.00073 -0.00026 0.00124 0.00376
63 4 H 1S 0.07762 -0.07760 -0.13441 -0.05517 -0.00999
64 2S 0.11961 -0.12393 -0.21466 -0.10347 -0.07800
65 3S 0.02599 -0.07500 -0.12990 -0.05827 -1.43847
66 4PX 0.00581 -0.00414 -0.00423 -0.00332 0.01672
67 4PY 0.00335 0.00055 -0.00414 -0.00192 0.00966
68 4PZ 0.00374 -0.00308 -0.00533 0.00183 0.00491
69 5PX 0.01002 -0.00458 0.00007 -0.00628 -0.10458
70 5PY 0.00578 0.00536 -0.00458 -0.00362 -0.06038
71 5PZ 0.00658 -0.00415 -0.00719 0.00509 -0.04244
72 6D 0 -0.00050 -0.00036 -0.00062 0.00138 0.00065
73 6D+1 0.00186 -0.00089 -0.00064 -0.00048 -0.00404
74 6D-1 0.00107 0.00039 -0.00089 -0.00028 -0.00233
75 6D+2 0.00096 -0.00110 0.00073 -0.00071 -0.00217
76 6D-2 0.00166 0.00073 -0.00026 -0.00124 -0.00376
11 12 13 14 15
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.15271 0.15271 0.30033 0.30033 0.39086
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02320
2 2S 0.00000 0.00000 0.00000 0.00000 0.04921
3 3S 0.00000 0.00000 0.00000 0.00000 -0.29850
4 4S 0.00000 0.00000 0.00000 0.00000 -0.02447
5 5S 0.00000 0.00000 0.00000 0.00000 0.04368
6 6PX 0.00000 -0.11536 0.00000 0.05262 0.00000
7 6PY -0.11536 0.00000 0.05262 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08950
9 7PX 0.00000 0.25861 0.00000 -0.60323 0.00000
10 7PY 0.25861 0.00000 -0.60323 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.92203
12 8PX 0.00000 0.08388 0.00000 0.00561 0.00000
13 8PY 0.08388 0.00000 0.00561 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00487
15 9PX 0.00000 1.54102 0.00000 0.13628 0.00000
16 9PY 1.54102 0.00000 0.13628 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.32252
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.38714
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20 10D-1 -0.08552 0.00000 0.19699 0.00000 0.00000
21 10D+2 -0.01725 0.00000 0.20790 0.00000 0.00000
22 10D-2 0.00000 -0.01725 0.00000 0.20790 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.02697
24 11D+1 0.00000 0.06477 0.00000 0.07519 0.00000
25 11D-1 0.06477 0.00000 0.07519 0.00000 0.00000
26 11D+2 0.04962 0.00000 0.05626 0.00000 0.00000
27 11D-2 0.00000 0.04962 0.00000 0.05626 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.02209
29 12F+1 0.00000 0.00203 0.00000 -0.00476 0.00000
30 12F-1 0.00203 0.00000 -0.00476 0.00000 0.00000
31 12F+2 0.01093 0.00000 -0.01978 0.00000 0.00000
32 12F-2 0.00000 0.01093 0.00000 -0.01978 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.02042
35 2 H 1S -0.07538 0.00000 -0.04314 0.00000 0.02734
36 2S -0.26862 0.00000 -0.52952 0.00000 0.30566
37 3S -1.53876 0.00000 1.56815 0.00000 -0.07240
38 4PX 0.00000 0.00859 0.00000 0.00567 0.00000
39 4PY -0.00819 0.00000 0.02101 0.00000 0.00115
40 4PZ 0.00949 0.00000 -0.01103 0.00000 0.00743
41 5PX 0.00000 -0.01390 0.00000 -0.01621 0.00000
42 5PY 0.07515 0.00000 -0.11970 0.00000 0.03417
43 5PZ -0.04593 0.00000 0.07469 0.00000 -0.03726
44 6D 0 0.00186 0.00000 0.00015 0.00000 -0.00346
45 6D+1 0.00000 0.00311 0.00000 0.00087 0.00000
46 6D-1 0.00079 0.00000 -0.01332 0.00000 0.00955
47 6D+2 0.00151 0.00000 -0.00981 0.00000 0.00282
48 6D-2 0.00000 0.00125 0.00000 0.00157 0.00000
49 3 H 1S 0.03769 -0.06528 0.02157 -0.03736 0.02734
50 2S 0.13431 -0.23263 0.26476 -0.45857 0.30566
51 3S 0.76938 -1.33260 -0.78407 1.35806 -0.07240
52 4PX 0.00727 -0.00400 -0.00664 0.01717 0.00099
53 4PY 0.00440 0.00727 0.00950 -0.00664 -0.00057
54 4PZ -0.00474 0.00822 0.00552 -0.00956 0.00743
55 5PX -0.03856 0.05289 0.04481 -0.09383 0.02959
56 5PY 0.00837 -0.03856 -0.04208 0.04481 -0.01708
57 5PZ 0.02296 -0.03977 -0.03734 0.06468 -0.03726
58 6D 0 -0.00093 0.00161 -0.00008 0.00013 -0.00346
59 6D+1 0.00100 0.00137 0.00614 -0.00977 0.00827
60 6D-1 0.00253 0.00100 -0.00268 0.00614 -0.00477
61 6D+2 0.00132 -0.00011 -0.00128 0.00493 -0.00141
62 6D-2 -0.00011 0.00145 0.00493 -0.00697 0.00244
63 4 H 1S 0.03769 0.06528 0.02157 0.03736 0.02734
64 2S 0.13431 0.23263 0.26476 0.45857 0.30566
65 3S 0.76938 1.33260 -0.78407 -1.35806 -0.07240
66 4PX -0.00727 -0.00400 0.00664 0.01717 -0.00099
67 4PY 0.00440 -0.00727 0.00950 0.00664 -0.00057
68 4PZ -0.00474 -0.00822 0.00552 0.00956 0.00743
69 5PX 0.03856 0.05289 -0.04481 -0.09383 -0.02959
70 5PY 0.00837 0.03856 -0.04208 -0.04481 -0.01708
71 5PZ 0.02296 0.03977 -0.03734 -0.06468 -0.03726
72 6D 0 -0.00093 -0.00161 -0.00008 -0.00013 -0.00346
73 6D+1 -0.00100 0.00137 -0.00614 -0.00977 -0.00827
74 6D-1 0.00253 -0.00100 -0.00268 -0.00614 -0.00477
75 6D+2 0.00132 0.00011 -0.00128 -0.00493 -0.00141
76 6D-2 0.00011 0.00145 -0.00493 -0.00697 -0.00244
16 17 18 19 20
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.41771 0.41771 0.42139 0.49867 0.49867
1 1 P 1S 0.00000 0.00000 -0.01138 0.00000 0.00000
2 2S 0.00000 0.00000 -0.02583 0.00000 0.00000
3 3S 0.00000 0.00000 -0.24959 0.00000 0.00000
4 4S 0.00000 0.00000 0.00112 0.00000 0.00000
5 5S 0.00000 0.00000 0.09618 0.00000 0.00000
6 6PX -0.00295 0.00000 0.00000 0.00000 0.17620
7 6PY 0.00000 -0.00295 0.00000 0.17620 0.00000
8 6PZ 0.00000 0.00000 0.06273 0.00000 0.00000
9 7PX 0.02589 0.00000 0.00000 0.00000 -0.44865
10 7PY 0.00000 0.02589 0.00000 -0.44865 0.00000
11 7PZ 0.00000 0.00000 -0.52366 0.00000 0.00000
12 8PX -0.00124 0.00000 0.00000 0.00000 -0.13593
13 8PY 0.00000 -0.00124 0.00000 -0.13593 0.00000
14 8PZ 0.00000 0.00000 -0.00474 0.00000 0.00000
15 9PX -0.19858 0.00000 0.00000 0.00000 2.66280
16 9PY 0.00000 -0.19858 0.00000 2.66280 0.00000
17 9PZ 0.00000 0.00000 0.74383 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.65863 0.00000 0.00000
19 10D+1 -0.46303 0.00000 0.00000 0.00000 -1.08401
20 10D-1 0.00000 -0.46303 0.00000 -1.08401 0.00000
21 10D+2 0.00000 0.64802 0.00000 -0.69328 0.00000
22 10D-2 0.64802 0.00000 0.00000 0.00000 -0.69328
23 11D 0 0.00000 0.00000 0.09630 0.00000 0.00000
24 11D+1 -0.06096 0.00000 0.00000 0.00000 -0.07447
25 11D-1 0.00000 -0.06096 0.00000 -0.07447 0.00000
26 11D+2 0.00000 0.07582 0.00000 -0.06851 0.00000
27 11D-2 0.07582 0.00000 0.00000 0.00000 -0.06851
28 12F 0 0.00000 0.00000 -0.00991 0.00000 0.00000
29 12F+1 0.00865 0.00000 0.00000 0.00000 0.06915
30 12F-1 0.00000 0.00865 0.00000 0.06915 0.00000
31 12F+2 0.00000 -0.01810 0.00000 0.15906 0.00000
32 12F-2 -0.01810 0.00000 0.00000 0.00000 0.15906
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00011 0.00000 0.00000
35 2 H 1S 0.00000 -0.00342 -0.01443 0.10235 0.00000
36 2S 0.00000 0.03939 -0.01961 -0.54825 0.00000
37 3S 0.00000 0.10196 0.10763 -2.27441 0.00000
38 4PX -0.00580 0.00000 0.00000 0.00000 0.01421
39 4PY 0.00000 0.00181 0.00621 -0.01785 0.00000
40 4PZ 0.00000 0.00193 0.00553 0.01795 0.00000
41 5PX 0.12751 0.00000 0.00000 0.00000 -0.11161
42 5PY 0.00000 -0.06094 -0.08215 0.44480 0.00000
43 5PZ 0.00000 -0.05386 -0.09835 -0.33364 0.00000
44 6D 0 0.00000 0.00440 0.00470 0.00643 0.00000
45 6D+1 -0.00711 0.00000 0.00000 0.00000 0.00838
46 6D-1 0.00000 -0.00362 0.00113 0.02152 0.00000
47 6D+2 0.00000 0.00309 0.00415 0.02085 0.00000
48 6D-2 0.00800 0.00000 0.00000 0.00000 0.00569
49 3 H 1S -0.00296 0.00171 -0.01443 -0.05117 0.08863
50 2S 0.03411 -0.01969 -0.01961 0.27412 -0.47479
51 3S 0.08830 -0.05098 0.10763 1.13721 -1.96970
52 4PX -0.00009 -0.00330 0.00537 0.01388 -0.00983
53 4PY -0.00330 -0.00389 -0.00310 0.00620 0.01388
54 4PZ 0.00167 -0.00097 0.00553 -0.00898 0.01555
55 5PX -0.01383 0.08160 -0.07114 -0.24093 0.30569
56 5PY 0.08160 0.08040 0.04107 0.02749 -0.24093
57 5PZ -0.04665 0.02693 -0.09835 0.16682 -0.28894
58 6D 0 0.00381 -0.00220 0.00470 -0.00321 0.00557
59 6D+1 -0.00449 -0.00151 0.00098 -0.00569 0.01824
60 6D-1 -0.00151 -0.00624 -0.00056 0.01167 -0.00569
61 6D+2 0.00212 0.00677 -0.00207 0.00948 -0.00656
62 6D-2 0.00432 0.00212 0.00359 -0.00656 0.01706
63 4 H 1S 0.00296 0.00171 -0.01443 -0.05117 -0.08863
64 2S -0.03411 -0.01969 -0.01961 0.27412 0.47479
65 3S -0.08830 -0.05098 0.10763 1.13721 1.96970
66 4PX -0.00009 0.00330 -0.00537 -0.01388 -0.00983
67 4PY 0.00330 -0.00389 -0.00310 0.00620 -0.01388
68 4PZ -0.00167 -0.00097 0.00553 -0.00898 -0.01555
69 5PX -0.01383 -0.08160 0.07114 0.24093 0.30569
70 5PY -0.08160 0.08040 0.04107 0.02749 0.24093
71 5PZ 0.04665 0.02693 -0.09835 0.16682 0.28894
72 6D 0 -0.00381 -0.00220 0.00470 -0.00321 -0.00557
73 6D+1 -0.00449 0.00151 -0.00098 0.00569 0.01824
74 6D-1 0.00151 -0.00624 -0.00056 0.01167 0.00569
75 6D+2 -0.00212 0.00677 -0.00207 0.00948 0.00656
76 6D-2 0.00432 -0.00212 -0.00359 0.00656 0.01706
21 22 23 24 25
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 0.57309 0.64092 0.77462 0.77462 0.93847
1 1 P 1S -0.04632 -0.05758 0.00000 0.00000 0.00000
2 2S 0.07667 -0.16522 0.00000 0.00000 0.00000
3 3S -0.68350 -1.42697 0.00000 0.00000 0.00000
4 4S -0.27863 -0.48212 0.00000 0.00000 0.00000
5 5S 3.45401 6.80185 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.04812 0.00000
7 6PY 0.00000 0.00000 0.04812 0.00000 0.00000
8 6PZ -0.14925 -0.01361 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.81777 0.00000
10 7PY 0.00000 0.00000 -0.81777 0.00000 0.00000
11 7PZ 0.18175 -0.74502 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.03300 0.00000
13 8PY 0.00000 0.00000 0.03300 0.00000 0.00000
14 8PZ 0.13658 0.09474 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.41907 0.00000
16 9PY 0.00000 0.00000 -0.41907 0.00000 0.00000
17 9PZ -1.27723 -2.09394 0.00000 0.00000 0.00000
18 10D 0 0.28324 -0.37810 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 1.20177 0.00000
20 10D-1 0.00000 0.00000 1.20177 0.00000 0.00000
21 10D+2 0.00000 0.00000 1.16721 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 1.16721 0.00000
23 11D 0 -0.00359 -0.01453 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.05336 0.00000
25 11D-1 0.00000 0.00000 0.05336 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.03251 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.03251 0.00000
28 12F 0 0.09457 0.14722 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.03457 0.00000
30 12F-1 0.00000 0.00000 -0.03457 0.00000 0.00000
31 12F+2 0.00000 0.00000 -0.09840 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 -0.09840 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.07103
34 12F-3 -0.11263 -0.15949 0.00000 0.00000 0.00000
35 2 H 1S 0.10210 0.01447 0.01621 0.00000 0.00000
36 2S 0.24415 -1.17270 1.85634 0.00000 0.00000
37 3S -1.32321 -1.48994 -0.24725 0.00000 0.00000
38 4PX 0.00000 0.00000 0.00000 0.01885 -0.05012
39 4PY -0.02506 -0.00743 -0.01156 0.00000 0.00000
40 4PZ 0.00552 0.00731 0.01641 0.00000 0.00000
41 5PX 0.00000 0.00000 0.00000 -0.27184 0.65664
42 5PY 0.41752 0.34229 -0.20135 0.00000 0.00000
43 5PZ -0.15798 -0.29501 -0.03183 0.00000 0.00000
44 6D 0 0.00554 -0.00249 -0.00079 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 -0.00839 0.00707
46 6D-1 0.01332 0.03436 -0.02579 0.00000 0.00000
47 6D+2 0.01532 0.02056 -0.02040 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00624 0.01203
49 3 H 1S 0.10210 0.01447 -0.00810 0.01403 0.00000
50 2S 0.24415 -1.17270 -0.92817 1.60763 0.00000
51 3S -1.32321 -1.48994 0.12362 -0.21412 0.00000
52 4PX -0.02170 -0.00643 0.01317 -0.00396 0.02506
53 4PY 0.01253 0.00371 0.01124 0.01317 0.04341
54 4PZ 0.00552 0.00731 -0.00820 0.01421 0.00000
55 5PX 0.36158 0.29644 -0.03052 -0.21897 -0.32832
56 5PY -0.20876 -0.17115 -0.25422 -0.03052 -0.56866
57 5PZ -0.15798 -0.29501 0.01591 -0.02756 0.00000
58 6D 0 0.00554 -0.00249 0.00040 -0.00068 0.00000
59 6D+1 0.01154 0.02976 0.00753 -0.02144 -0.00353
60 6D-1 -0.00666 -0.01718 -0.01274 0.00753 -0.00612
61 6D+2 -0.00766 -0.01028 -0.00042 0.01154 -0.01041
62 6D-2 0.01327 0.01781 0.01154 -0.01374 -0.00601
63 4 H 1S 0.10210 0.01447 -0.00810 -0.01403 0.00000
64 2S 0.24415 -1.17270 -0.92817 -1.60763 0.00000
65 3S -1.32321 -1.48994 0.12362 0.21412 0.00000
66 4PX 0.02170 0.00643 -0.01317 -0.00396 0.02506
67 4PY 0.01253 0.00371 0.01124 -0.01317 -0.04341
68 4PZ 0.00552 0.00731 -0.00820 -0.01421 0.00000
69 5PX -0.36158 -0.29644 0.03052 -0.21897 -0.32832
70 5PY -0.20876 -0.17115 -0.25422 0.03052 0.56866
71 5PZ -0.15798 -0.29501 0.01591 0.02756 0.00000
72 6D 0 0.00554 -0.00249 0.00040 0.00068 0.00000
73 6D+1 -0.01154 -0.02976 -0.00753 -0.02144 -0.00353
74 6D-1 -0.00666 -0.01718 -0.01274 -0.00753 0.00612
75 6D+2 -0.00766 -0.01028 -0.00042 -0.01154 0.01041
76 6D-2 -0.01327 -0.01781 -0.01154 -0.01374 -0.00601
26 27 28 29 30
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.98434 0.98434 1.11674 1.11674 1.24389
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.03035
2 2S 0.00000 0.00000 0.00000 0.00000 -0.10080
3 3S 0.00000 0.00000 0.00000 0.00000 -0.81480
4 4S 0.00000 0.00000 0.00000 0.00000 -0.18914
5 5S 0.00000 0.00000 0.00000 0.00000 1.89390
6 6PX 0.02752 0.00000 0.09383 0.00000 0.00000
7 6PY 0.00000 0.02752 0.00000 0.09383 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08316
9 7PX -0.04424 0.00000 0.56293 0.00000 0.00000
10 7PY 0.00000 -0.04424 0.00000 0.56293 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.10284
12 8PX -0.03142 0.00000 -0.16584 0.00000 0.00000
13 8PY 0.00000 -0.03142 0.00000 -0.16584 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.09839
15 9PX -0.16041 0.00000 -0.21635 0.00000 0.00000
16 9PY 0.00000 -0.16041 0.00000 -0.21635 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.27573
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.05868
19 10D+1 -0.39003 0.00000 0.15985 0.00000 0.00000
20 10D-1 0.00000 -0.39003 0.00000 0.15985 0.00000
21 10D+2 0.00000 0.70278 0.00000 -0.83054 0.00000
22 10D-2 0.70278 0.00000 -0.83054 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.12550
24 11D+1 0.02231 0.00000 0.18186 0.00000 0.00000
25 11D-1 0.00000 0.02231 0.00000 0.18186 0.00000
26 11D+2 0.00000 0.01515 0.00000 0.10286 0.00000
27 11D-2 0.01515 0.00000 0.10286 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.02834
29 12F+1 -0.06140 0.00000 0.05550 0.00000 0.00000
30 12F-1 0.00000 -0.06140 0.00000 0.05550 0.00000
31 12F+2 0.00000 0.01098 0.00000 0.07248 0.00000
32 12F-2 0.01098 0.00000 0.07248 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.09668
35 2 H 1S 0.00000 -0.00205 0.00000 -0.03250 0.00234
36 2S 0.00000 0.22137 0.00000 0.00408 -0.36039
37 3S 0.00000 -0.09408 0.00000 -0.70605 -0.34289
38 4PX 0.02897 0.00000 -0.07477 0.00000 0.00000
39 4PY 0.00000 -0.04724 0.00000 -0.01831 -0.02787
40 4PZ 0.00000 -0.06328 0.00000 0.01402 -0.06792
41 5PX -0.29839 0.00000 0.95888 0.00000 0.00000
42 5PY 0.00000 0.60862 0.00000 0.69731 0.33832
43 5PZ 0.00000 0.78836 0.00000 -0.37884 0.86905
44 6D 0 0.00000 0.00269 0.00000 -0.00579 0.00934
45 6D+1 0.00692 0.00000 0.00707 0.00000 0.00000
46 6D-1 0.00000 -0.00167 0.00000 0.02720 0.00637
47 6D+2 0.00000 0.00296 0.00000 0.01119 -0.00162
48 6D-2 0.02862 0.00000 -0.00692 0.00000 0.00000
49 3 H 1S -0.00177 0.00102 -0.02814 0.01625 0.00234
50 2S 0.19171 -0.11068 0.00353 -0.00204 -0.36039
51 3S -0.08147 0.04704 -0.61145 0.35302 -0.34289
52 4PX -0.02819 0.03300 -0.03243 -0.02445 -0.02414
53 4PY 0.03300 0.00991 -0.02445 -0.06066 0.01393
54 4PZ -0.05480 0.03164 0.01214 -0.00701 -0.06792
55 5PX 0.38187 -0.39275 0.76270 0.11327 0.29300
56 5PY -0.39275 -0.07163 0.11327 0.89349 -0.16916
57 5PZ 0.68274 -0.39418 -0.32809 0.18942 0.86905
58 6D 0 0.00233 -0.00134 -0.00501 0.00289 0.00934
59 6D+1 0.00048 0.00372 0.02217 -0.00871 0.00552
60 6D-1 0.00372 0.00477 -0.00871 0.01210 -0.00318
61 6D+2 0.01111 0.02220 -0.00784 -0.00239 0.00081
62 6D-2 0.00937 0.01111 0.00667 -0.00784 -0.00140
63 4 H 1S 0.00177 0.00102 0.02814 0.01625 0.00234
64 2S -0.19171 -0.11068 -0.00353 -0.00204 -0.36039
65 3S 0.08147 0.04704 0.61145 0.35302 -0.34289
66 4PX -0.02819 -0.03300 -0.03243 0.02445 0.02414
67 4PY -0.03300 0.00991 0.02445 -0.06066 0.01393
68 4PZ 0.05480 0.03164 -0.01214 -0.00701 -0.06792
69 5PX 0.38187 0.39275 0.76270 -0.11327 -0.29300
70 5PY 0.39275 -0.07163 -0.11327 0.89349 -0.16916
71 5PZ -0.68274 -0.39418 0.32809 0.18942 0.86905
72 6D 0 -0.00233 -0.00134 0.00501 0.00289 0.00934
73 6D+1 0.00048 -0.00372 0.02217 0.00871 -0.00552
74 6D-1 -0.00372 0.00477 0.00871 0.01210 -0.00318
75 6D+2 -0.01111 0.02220 0.00784 -0.00239 0.00081
76 6D-2 0.00937 -0.01111 0.00667 0.00784 0.00140
31 32 33 34 35
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 1.32521 1.32521 1.45012 1.51054 1.51054
1 1 P 1S 0.00000 0.00000 0.05322 0.00000 0.00000
2 2S 0.00000 0.00000 0.08047 0.00000 0.00000
3 3S 0.00000 0.00000 1.21367 0.00000 0.00000
4 4S 0.00000 0.00000 -0.03528 0.00000 0.00000
5 5S 0.00000 0.00000 2.73724 0.00000 0.00000
6 6PX -0.04211 0.00000 0.00000 0.02379 0.00000
7 6PY 0.00000 0.04211 0.00000 0.00000 0.02379
8 6PZ 0.00000 0.00000 0.04120 0.00000 0.00000
9 7PX 2.39283 0.00000 0.00000 -0.41626 0.00000
10 7PY 0.00000 -2.39283 0.00000 0.00000 -0.41626
11 7PZ 0.00000 0.00000 -1.52998 0.00000 0.00000
12 8PX -0.08352 0.00000 0.00000 -0.01571 0.00000
13 8PY 0.00000 0.08352 0.00000 0.00000 -0.01571
14 8PZ 0.00000 0.00000 -0.02399 0.00000 0.00000
15 9PX 1.86595 0.00000 0.00000 -0.38114 0.00000
16 9PY 0.00000 -1.86595 0.00000 0.00000 -0.38114
17 9PZ 0.00000 0.00000 -0.77551 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.26783 0.00000 0.00000
19 10D+1 -2.29208 0.00000 0.00000 0.96686 0.00000
20 10D-1 0.00000 2.29208 0.00000 0.00000 0.96686
21 10D+2 0.00000 1.30472 0.00000 0.00000 -0.46756
22 10D-2 -1.30472 0.00000 0.00000 -0.46756 0.00000
23 11D 0 0.00000 0.00000 0.61000 0.00000 0.00000
24 11D+1 0.18099 0.00000 0.00000 -0.76939 0.00000
25 11D-1 0.00000 -0.18099 0.00000 0.00000 -0.76939
26 11D+2 0.00000 -0.34926 0.00000 0.00000 0.90595
27 11D-2 0.34926 0.00000 0.00000 0.90595 0.00000
28 12F 0 0.00000 0.00000 -0.06327 0.00000 0.00000
29 12F+1 0.03964 0.00000 0.00000 0.12387 0.00000
30 12F-1 0.00000 -0.03964 0.00000 0.00000 0.12387
31 12F+2 0.00000 -0.24353 0.00000 0.00000 -0.10699
32 12F-2 0.24353 0.00000 0.00000 -0.10699 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.02774 0.00000 0.00000
35 2 H 1S 0.00000 0.05228 -0.09830 0.00000 0.00804
36 2S 0.00000 2.47154 -0.81373 0.00000 0.48674
37 3S 0.00000 1.64280 -0.81074 0.00000 0.26168
38 4PX 0.06350 0.00000 0.00000 0.02192 0.00000
39 4PY 0.00000 0.04124 -0.08466 0.00000 -0.00503
40 4PZ 0.00000 -0.03963 0.01161 0.00000 -0.02730
41 5PX -0.72035 0.00000 0.00000 0.20616 0.00000
42 5PY 0.00000 -1.33893 1.03221 0.00000 -0.20185
43 5PZ 0.00000 1.10856 -0.41615 0.00000 0.18946
44 6D 0 0.00000 -0.00447 -0.01311 0.00000 -0.03566
45 6D+1 0.01998 0.00000 0.00000 0.02715 0.00000
46 6D-1 0.00000 -0.04793 0.02432 0.00000 0.00824
47 6D+2 0.00000 -0.04478 -0.00809 0.00000 -0.02294
48 6D-2 -0.00149 0.00000 0.00000 -0.05971 0.00000
49 3 H 1S -0.04528 -0.02614 -0.09830 0.00696 -0.00402
50 2S -2.14041 -1.23577 -0.81373 0.42153 -0.24337
51 3S -1.42271 -0.82140 -0.81074 0.22662 -0.13084
52 4PX -0.01505 -0.04535 -0.07332 0.00171 0.01167
53 4PY 0.04535 -0.03732 0.04233 0.01167 0.01518
54 4PZ 0.03432 0.01981 0.01161 -0.02364 0.01365
55 5PX 0.82411 0.89169 0.89392 -0.09985 0.17667
56 5PY -0.89169 0.20553 -0.51610 0.17667 0.10416
57 5PZ -0.96004 -0.55428 -0.41615 0.16408 -0.09473
58 6D 0 0.00387 0.00224 -0.01311 -0.03088 0.01783
59 6D+1 0.04094 0.01210 0.02106 0.01297 0.00819
60 6D-1 -0.01210 -0.02697 -0.01216 0.00819 0.02242
61 6D+2 -0.02003 -0.01008 0.00405 -0.01592 -0.05052
62 6D-2 0.03321 0.02003 -0.00701 -0.03213 -0.01592
63 4 H 1S 0.04528 -0.02614 -0.09830 -0.00696 -0.00402
64 2S 2.14041 -1.23577 -0.81373 -0.42153 -0.24337
65 3S 1.42271 -0.82140 -0.81074 -0.22662 -0.13084
66 4PX -0.01505 0.04535 0.07332 0.00171 -0.01167
67 4PY -0.04535 -0.03732 0.04233 -0.01167 0.01518
68 4PZ -0.03432 0.01981 0.01161 0.02364 0.01365
69 5PX 0.82411 -0.89169 -0.89392 -0.09985 -0.17667
70 5PY 0.89169 0.20553 -0.51610 -0.17667 0.10416
71 5PZ 0.96004 -0.55428 -0.41615 -0.16408 -0.09473
72 6D 0 -0.00387 0.00224 -0.01311 0.03088 0.01783
73 6D+1 0.04094 -0.01210 -0.02106 0.01297 -0.00819
74 6D-1 0.01210 -0.02697 -0.01216 -0.00819 0.02242
75 6D+2 0.02003 -0.01008 0.00405 0.01592 -0.05052
76 6D-2 0.03321 -0.02003 0.00701 -0.03213 0.01592
36 37 38 39 40
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
Eigenvalues -- 1.55764 1.59253 1.78983 1.78983 1.81265
1 1 P 1S 0.02423 0.01871 0.00000 0.00000 0.00000
2 2S -0.00020 -0.00887 0.00000 0.00000 0.00000
3 3S 0.49353 0.35970 0.00000 0.00000 0.00000
4 4S 0.00494 -0.03911 0.00000 0.00000 0.00000
5 5S 1.70548 1.97871 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.04983 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.04983 0.00000
8 6PZ 0.04777 0.07053 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -0.35408 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.35408 0.00000
11 7PZ -0.84902 -0.77894 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.13845 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.13845 0.00000
14 8PZ -0.05479 -0.10525 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.16687 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.16687 0.00000
17 9PZ -0.56285 -0.78290 0.00000 0.00000 0.00000
18 10D 0 0.83013 0.81427 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.62502 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.62502 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.56328 0.00000
22 10D-2 0.00000 0.00000 -0.56328 0.00000 0.00000
23 11D 0 -0.88595 -0.58444 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.82861 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.82861 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.65708 0.00000
27 11D-2 0.00000 0.00000 0.65708 0.00000 0.00000
28 12F 0 -0.40215 0.63135 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.29253 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.29253 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.54959 0.00000
32 12F-2 0.00000 0.00000 0.54959 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 1.15435
34 12F-3 -0.38876 0.47249 0.00000 0.00000 0.00000
35 2 H 1S -0.05389 -0.06029 0.00000 0.18789 0.00000
36 2S -0.48701 -0.51929 0.00000 -0.49794 0.00000
37 3S -0.46220 -0.51949 0.00000 0.33569 0.00000
38 4PX 0.00000 0.00000 -0.02568 0.00000 -0.04290
39 4PY -0.03736 -0.04160 0.00000 0.10575 0.00000
40 4PZ 0.02720 0.01085 0.00000 -0.08983 0.00000
41 5PX 0.00000 0.00000 0.15559 0.00000 0.45520
42 5PY 0.60083 0.63593 0.00000 -0.50687 0.00000
43 5PZ -0.10739 0.03013 0.00000 0.47957 0.00000
44 6D 0 0.05061 -0.00166 0.00000 0.00716 0.00000
45 6D+1 0.00000 0.00000 -0.00348 0.00000 -0.02361
46 6D-1 0.00184 -0.02234 0.00000 0.02798 0.00000
47 6D+2 0.00253 0.04047 0.00000 0.02447 0.00000
48 6D-2 0.00000 0.00000 -0.01730 0.00000 -0.02221
49 3 H 1S -0.05389 -0.06029 0.16272 -0.09395 0.00000
50 2S -0.48701 -0.51929 -0.43123 0.24897 0.00000
51 3S -0.46220 -0.51949 0.29072 -0.16785 0.00000
52 4PX -0.03236 -0.03603 0.07290 -0.05691 0.02145
53 4PY 0.01868 0.02080 -0.05691 0.00718 0.03716
54 4PZ 0.02720 0.01085 -0.07780 0.04492 0.00000
55 5PX 0.52033 0.55073 -0.34125 0.28685 -0.22760
56 5PY -0.30041 -0.31796 0.28685 -0.01002 -0.39421
57 5PZ -0.10739 0.03013 0.41532 -0.23978 0.00000
58 6D 0 0.05061 -0.00166 0.00620 -0.00358 0.00000
59 6D+1 0.00159 -0.01935 0.02012 -0.01362 0.01180
60 6D-1 -0.00092 0.01117 -0.01362 0.00439 0.02044
61 6D+2 -0.00126 -0.02023 -0.01808 -0.00686 0.01924
62 6D-2 0.00219 0.03505 0.01403 -0.01808 0.01111
63 4 H 1S -0.05389 -0.06029 -0.16272 -0.09395 0.00000
64 2S -0.48701 -0.51929 0.43123 0.24897 0.00000
65 3S -0.46220 -0.51949 -0.29072 -0.16785 0.00000
66 4PX 0.03236 0.03603 0.07290 0.05691 0.02145
67 4PY 0.01868 0.02080 0.05691 0.00718 -0.03716
68 4PZ 0.02720 0.01085 0.07780 0.04492 0.00000
69 5PX -0.52033 -0.55073 -0.34125 -0.28685 -0.22760
70 5PY -0.30041 -0.31796 -0.28685 -0.01002 0.39421
71 5PZ -0.10739 0.03013 -0.41532 -0.23978 0.00000
72 6D 0 0.05061 -0.00166 -0.00620 -0.00358 0.00000
73 6D+1 -0.00159 0.01935 0.02012 0.01362 0.01180
74 6D-1 -0.00092 0.01117 0.01362 0.00439 -0.02044
75 6D+2 -0.00126 -0.02023 0.01808 -0.00686 -0.01924
76 6D-2 -0.00219 -0.03505 0.01403 0.01808 0.01111
41 42 43 44 45
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 1.90444 1.90444 1.96690 1.99586 1.99586
1 1 P 1S 0.00000 0.00000 0.03896 0.00000 0.00000
2 2S 0.00000 0.00000 -0.15690 0.00000 0.00000
3 3S 0.00000 0.00000 0.54473 0.00000 0.00000
4 4S 0.00000 0.00000 0.09526 0.00000 0.00000
5 5S 0.00000 0.00000 4.00814 0.00000 0.00000
6 6PX -0.13883 0.00000 0.00000 0.00000 0.26342
7 6PY 0.00000 -0.13883 0.00000 0.26342 0.00000
8 6PZ 0.00000 0.00000 0.10131 0.00000 0.00000
9 7PX 0.46214 0.00000 0.00000 0.00000 -0.77447
10 7PY 0.00000 0.46214 0.00000 -0.77447 0.00000
11 7PZ 0.00000 0.00000 -1.14745 0.00000 0.00000
12 8PX 0.31953 0.00000 0.00000 0.00000 -0.64112
13 8PY 0.00000 0.31953 0.00000 -0.64112 0.00000
14 8PZ 0.00000 0.00000 -0.22435 0.00000 0.00000
15 9PX 0.50200 0.00000 0.00000 0.00000 -0.75348
16 9PY 0.00000 0.50200 0.00000 -0.75348 0.00000
17 9PZ 0.00000 0.00000 -1.12296 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.66010 0.00000 0.00000
19 10D+1 -0.89811 0.00000 0.00000 0.00000 0.50045
20 10D-1 0.00000 -0.89811 0.00000 0.50045 0.00000
21 10D+2 0.00000 0.30395 0.00000 1.23718 0.00000
22 10D-2 0.30395 0.00000 0.00000 0.00000 1.23718
23 11D 0 0.00000 0.00000 0.14593 0.00000 0.00000
24 11D+1 -0.06512 0.00000 0.00000 0.00000 0.50577
25 11D-1 0.00000 -0.06512 0.00000 0.50577 0.00000
26 11D+2 0.00000 -0.37884 0.00000 0.13242 0.00000
27 11D-2 -0.37884 0.00000 0.00000 0.00000 0.13242
28 12F 0 0.00000 0.00000 0.92664 0.00000 0.00000
29 12F+1 1.14031 0.00000 0.00000 0.00000 0.09510
30 12F-1 0.00000 1.14031 0.00000 0.09510 0.00000
31 12F+2 0.00000 0.03216 0.00000 -1.19477 0.00000
32 12F-2 0.03216 0.00000 0.00000 0.00000 -1.19477
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -1.12653 0.00000 0.00000
35 2 H 1S 0.00000 -0.00264 0.12884 -0.13880 0.00000
36 2S 0.00000 -0.82689 -1.63749 1.88650 0.00000
37 3S 0.00000 -0.38374 -0.77168 0.51234 0.00000
38 4PX 0.02420 0.00000 0.00000 0.00000 0.04886
39 4PY 0.00000 -0.07563 -0.00869 0.06395 0.00000
40 4PZ 0.00000 -0.02406 0.04651 -0.05670 0.00000
41 5PX -0.38771 0.00000 0.00000 0.00000 -0.60242
42 5PY 0.00000 0.90883 0.58482 -0.91364 0.00000
43 5PZ 0.00000 0.22075 -0.78836 0.79821 0.00000
44 6D 0 0.00000 0.00214 -0.00840 -0.00855 0.00000
45 6D+1 -0.04473 0.00000 0.00000 0.00000 -0.02947
46 6D-1 0.00000 -0.00730 0.03637 -0.01230 0.00000
47 6D+2 0.00000 0.01293 0.02729 0.00485 0.00000
48 6D-2 -0.01881 0.00000 0.00000 0.00000 -0.00854
49 3 H 1S -0.00229 0.00132 0.12884 0.06940 -0.12020
50 2S -0.71610 0.41344 -1.63749 -0.94325 1.63376
51 3S -0.33233 0.19187 -0.77168 -0.25617 0.44370
52 4PX -0.05067 0.04323 -0.00753 -0.00653 0.06018
53 4PY 0.04323 -0.00075 0.00435 0.05264 -0.00653
54 4PZ -0.02083 0.01203 0.04651 0.02835 -0.04910
55 5PX 0.58470 -0.56142 0.50647 0.13476 -0.83583
56 5PY -0.56142 -0.06358 -0.29241 -0.68023 0.13476
57 5PZ 0.19118 -0.11038 -0.78836 -0.39911 0.69127
58 6D 0 0.00185 -0.00107 -0.00840 0.00428 -0.00741
59 6D+1 -0.01666 -0.01621 0.03150 -0.00743 -0.01659
60 6D-1 -0.01621 -0.03537 -0.01818 -0.02518 -0.00743
61 6D+2 -0.01374 -0.01088 -0.01364 -0.00519 -0.00580
62 6D-2 0.00499 -0.01374 0.02363 -0.00580 0.00150
63 4 H 1S 0.00229 0.00132 0.12884 0.06940 0.12020
64 2S 0.71610 0.41344 -1.63749 -0.94325 -1.63376
65 3S 0.33233 0.19187 -0.77168 -0.25617 -0.44370
66 4PX -0.05067 -0.04323 0.00753 0.00653 0.06018
67 4PY -0.04323 -0.00075 0.00435 0.05264 0.00653
68 4PZ 0.02083 0.01203 0.04651 0.02835 0.04910
69 5PX 0.58470 0.56142 -0.50647 -0.13476 -0.83583
70 5PY 0.56142 -0.06358 -0.29241 -0.68023 -0.13476
71 5PZ -0.19118 -0.11038 -0.78836 -0.39911 -0.69127
72 6D 0 -0.00185 -0.00107 -0.00840 0.00428 0.00741
73 6D+1 -0.01666 0.01621 -0.03150 0.00743 -0.01659
74 6D-1 0.01621 -0.03537 -0.01818 -0.02518 0.00743
75 6D+2 0.01374 -0.01088 -0.01364 -0.00519 0.00580
76 6D-2 0.00499 0.01374 -0.02363 0.00580 0.00150
46 47 48 49 50
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 2.36012 2.67631 2.67631 2.90936 2.99538
1 1 P 1S -0.03126 0.00000 0.00000 0.01501 0.00000
2 2S 0.42564 0.00000 0.00000 -0.39683 0.00000
3 3S 0.02260 0.00000 0.00000 -0.27439 0.00000
4 4S -0.55754 0.00000 0.00000 0.46773 0.00000
5 5S -2.43467 0.00000 0.00000 3.29872 0.00000
6 6PX 0.00000 0.57807 0.00000 0.00000 0.44430
7 6PY 0.00000 0.00000 0.57807 0.00000 0.00000
8 6PZ 0.67451 0.00000 0.00000 -0.13907 0.00000
9 7PX 0.00000 3.54735 0.00000 0.00000 3.54253
10 7PY 0.00000 0.00000 3.54735 0.00000 0.00000
11 7PZ 2.78521 0.00000 0.00000 -1.29807 0.00000
12 8PX 0.00000 -1.65971 0.00000 0.00000 -1.26046
13 8PY 0.00000 0.00000 -1.65971 0.00000 0.00000
14 8PZ -1.84433 0.00000 0.00000 0.36848 0.00000
15 9PX 0.00000 0.27093 0.00000 0.00000 0.59650
16 9PY 0.00000 0.00000 0.27093 0.00000 0.00000
17 9PZ 0.11377 0.00000 0.00000 -1.14061 0.00000
18 10D 0 -0.19348 0.00000 0.00000 0.32967 0.00000
19 10D+1 0.00000 -1.31556 0.00000 0.00000 -1.64070
20 10D-1 0.00000 0.00000 -1.31556 0.00000 0.00000
21 10D+2 0.00000 0.00000 -1.02511 0.00000 0.00000
22 10D-2 0.00000 -1.02511 0.00000 0.00000 -1.01639
23 11D 0 0.08005 0.00000 0.00000 -0.12988 0.00000
24 11D+1 0.00000 -0.44347 0.00000 0.00000 -0.31077
25 11D-1 0.00000 0.00000 -0.44347 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.31972 0.00000 0.00000
27 11D-2 0.00000 -0.31972 0.00000 0.00000 -0.32121
28 12F 0 -0.35105 0.00000 0.00000 -0.02676 0.00000
29 12F+1 0.00000 0.27725 0.00000 0.00000 0.14555
30 12F-1 0.00000 0.00000 0.27725 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.97789 0.00000 0.00000
32 12F-2 0.00000 0.97789 0.00000 0.00000 0.43443
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.35169 0.00000 0.00000 0.10807 0.00000
35 2 H 1S 0.11625 0.00000 -0.55695 0.90374 0.00000
36 2S 0.86172 0.00000 -1.98136 -1.83272 0.00000
37 3S 0.44703 0.00000 -0.69772 -0.42824 0.00000
38 4PX 0.00000 -0.05267 0.00000 0.00000 0.00771
39 4PY -0.02137 0.00000 -0.06613 0.00335 0.00000
40 4PZ 0.01227 0.00000 0.01949 -0.00142 0.00000
41 5PX 0.00000 0.01164 0.00000 0.00000 -0.26346
42 5PY -0.56583 0.00000 1.22191 0.60615 0.00000
43 5PZ 0.14016 0.00000 -0.80459 -0.03913 0.00000
44 6D 0 -0.00664 0.00000 0.00178 -0.03452 0.00000
45 6D+1 0.00000 -0.09338 0.00000 0.00000 -0.03694
46 6D-1 -0.10160 0.00000 0.19509 -0.03501 0.00000
47 6D+2 -0.06845 0.00000 0.13903 -0.10336 0.00000
48 6D-2 0.00000 -0.03165 0.00000 0.00000 -0.10126
49 3 H 1S 0.11625 -0.48233 0.27847 0.90374 0.99557
50 2S 0.86172 -1.71590 0.99068 -1.83272 -3.50428
51 3S 0.44703 -0.60424 0.34886 -0.42824 -0.02353
52 4PX -0.01851 -0.06276 0.00583 0.00290 0.01388
53 4PY 0.01068 0.00583 -0.05603 -0.00167 -0.00356
54 4PZ 0.01227 0.01688 -0.00974 -0.00142 0.01029
55 5PX -0.49002 0.91934 -0.52406 0.52494 0.92969
56 5PY 0.28291 -0.52406 0.31421 -0.30308 -0.68886
57 5PZ 0.14016 -0.69680 0.40230 -0.03913 -0.82532
58 6D 0 -0.00664 0.00154 -0.00089 -0.03452 -0.00636
59 6D+1 -0.08798 0.12297 -0.12491 -0.03032 -0.06907
60 6D-1 0.05080 -0.12491 -0.02126 0.01750 0.01855
61 6D+2 0.03422 -0.07390 0.01102 0.05168 -0.03754
62 6D-2 -0.05928 0.09636 -0.07390 -0.08951 -0.03623
63 4 H 1S 0.11625 0.48233 0.27847 0.90374 -0.99557
64 2S 0.86172 1.71590 0.99068 -1.83272 3.50428
65 3S 0.44703 0.60424 0.34886 -0.42824 0.02353
66 4PX 0.01851 -0.06276 -0.00583 -0.00290 0.01388
67 4PY 0.01068 -0.00583 -0.05603 -0.00167 0.00356
68 4PZ 0.01227 -0.01688 -0.00974 -0.00142 -0.01029
69 5PX 0.49002 0.91934 0.52406 -0.52494 0.92969
70 5PY 0.28291 0.52406 0.31421 -0.30308 0.68886
71 5PZ 0.14016 0.69680 0.40230 -0.03913 0.82532
72 6D 0 -0.00664 -0.00154 -0.00089 -0.03452 0.00636
73 6D+1 0.08798 0.12297 0.12491 0.03032 -0.06907
74 6D-1 0.05080 0.12491 -0.02126 0.01750 -0.01855
75 6D+2 0.03422 0.07390 0.01102 0.05168 0.03754
76 6D-2 0.05928 0.09636 0.07390 0.08951 -0.03623
51 52 53 54 55
(E)--V (E)--V (E)--V (A2)--V (E)--V
Eigenvalues -- 2.99538 3.47689 3.47689 3.49704 3.54416
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.03051 0.00000 0.00000 0.15090
7 6PY -0.44430 0.00000 -0.03051 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.21339 0.00000 0.00000 1.22409
10 7PY -3.54253 0.00000 -0.21339 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.08594 0.00000 0.00000 -0.44603
13 8PY 1.26046 0.00000 0.08594 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.09255 0.00000 0.00000 0.30587
16 9PY -0.59650 0.00000 -0.09255 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.23725 0.00000 0.00000 -0.77210
20 10D-1 1.64070 0.00000 0.23725 0.00000 0.00000
21 10D+2 1.01639 0.00000 -0.04402 0.00000 0.00000
22 10D-2 0.00000 -0.04402 0.00000 0.00000 -0.47987
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.04731 0.00000 0.00000 0.03992
25 11D-1 0.31077 0.00000 -0.04731 0.00000 0.00000
26 11D+2 0.32121 0.00000 0.09191 0.00000 0.00000
27 11D-2 0.00000 0.09191 0.00000 0.00000 -0.10686
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00719 0.00000 0.00000 0.09950
30 12F-1 -0.14555 0.00000 0.00719 0.00000 0.00000
31 12F+2 -0.43443 0.00000 -0.05182 0.00000 0.00000
32 12F-2 0.00000 -0.05182 0.00000 0.00000 0.09325
33 12F+3 0.00000 0.00000 0.00000 -0.00842 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S -1.14959 0.00000 -0.03542 0.00000 0.00000
36 2S 4.04639 0.00000 0.24229 0.00000 0.00000
37 3S 0.02717 0.00000 0.04438 0.00000 0.00000
38 4PX 0.00000 0.00458 0.00000 -0.24819 0.00962
39 4PY -0.01594 0.00000 0.01115 0.00000 0.00000
40 4PZ -0.01188 0.00000 0.01506 0.00000 0.00000
41 5PX 0.00000 0.05915 0.00000 0.10255 -0.09255
42 5PY -1.32741 0.00000 -0.10203 0.00000 0.00000
43 5PZ 0.95300 0.00000 0.03360 0.00000 0.00000
44 6D 0 0.00734 0.00000 -0.42484 0.00000 0.00000
45 6D+1 0.00000 -0.11376 0.00000 0.27055 0.58039
46 6D-1 0.07979 0.00000 -0.40019 0.00000 0.00000
47 6D+2 0.01455 0.00000 0.56165 0.00000 0.00000
48 6D-2 0.00000 0.07325 0.00000 0.46826 0.37868
49 3 H 1S 0.57479 -0.03068 0.01771 0.00000 0.10208
50 2S -2.02320 0.20983 -0.12114 0.00000 -1.00123
51 3S -0.01358 0.03844 -0.02219 0.00000 -0.19695
52 4PX 0.00356 0.00951 -0.00284 0.12410 -0.22633
53 4PY -0.00976 -0.00284 0.00623 0.21494 0.13623
54 4PZ 0.00594 0.01304 -0.00753 0.00000 -0.18509
55 5PX 0.68886 -0.06173 0.06980 -0.05127 0.40812
56 5PY -0.13426 0.06980 0.01886 -0.08881 -0.28906
57 5PZ -0.47650 0.02910 -0.01680 0.00000 -0.18116
58 6D 0 -0.00367 -0.36792 0.21242 0.00000 -0.25819
59 6D+1 -0.01855 -0.32858 0.12403 -0.13528 0.20370
60 6D-1 0.04765 0.12403 -0.18537 -0.23431 0.21749
61 6D+2 0.07958 -0.21148 0.19535 -0.40552 0.20103
62 6D-2 0.03754 0.43955 -0.21148 -0.23413 0.03049
63 4 H 1S 0.57479 0.03068 0.01771 0.00000 -0.10208
64 2S -2.02320 -0.20983 -0.12114 0.00000 1.00123
65 3S -0.01358 -0.03844 -0.02219 0.00000 0.19695
66 4PX -0.00356 0.00951 0.00284 0.12410 -0.22633
67 4PY -0.00976 0.00284 0.00623 -0.21494 -0.13623
68 4PZ 0.00594 -0.01304 -0.00753 0.00000 0.18509
69 5PX -0.68886 -0.06173 -0.06980 -0.05127 0.40812
70 5PY -0.13426 -0.06980 0.01886 0.08881 0.28906
71 5PZ -0.47650 -0.02910 -0.01680 0.00000 0.18116
72 6D 0 -0.00367 0.36792 0.21242 0.00000 0.25819
73 6D+1 0.01855 -0.32858 -0.12403 -0.13528 0.20370
74 6D-1 0.04765 -0.12403 -0.18537 0.23431 -0.21749
75 6D+2 0.07958 0.21148 0.19535 0.40552 -0.20103
76 6D-2 -0.03754 0.43955 0.21148 -0.23413 0.03049
56 57 58 59 60
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 3.54416 3.77436 3.86315 3.86315 3.91097
1 1 P 1S 0.00000 0.00016 0.00000 0.00000 0.00359
2 2S 0.00000 0.10282 0.00000 0.00000 1.30782
3 3S 0.00000 0.16798 0.00000 0.00000 2.11604
4 4S 0.00000 -0.13407 0.00000 0.00000 -1.87613
5 5S 0.00000 -0.03654 0.00000 0.00000 0.92556
6 6PX 0.00000 0.00000 0.00000 -0.06462 0.00000
7 6PY 0.15090 0.00000 -0.06462 0.00000 0.00000
8 6PZ 0.00000 -0.01387 0.00000 0.00000 -0.21954
9 7PX 0.00000 0.00000 0.00000 -0.36249 0.00000
10 7PY 1.22409 0.00000 -0.36249 0.00000 0.00000
11 7PZ 0.00000 -0.14788 0.00000 0.00000 -1.06598
12 8PX 0.00000 0.00000 0.00000 0.10301 0.00000
13 8PY -0.44603 0.00000 0.10301 0.00000 0.00000
14 8PZ 0.00000 0.04576 0.00000 0.00000 0.53163
15 9PX 0.00000 0.00000 0.00000 -0.62720 0.00000
16 9PY 0.30587 0.00000 -0.62720 0.00000 0.00000
17 9PZ 0.00000 0.03121 0.00000 0.00000 -0.39032
18 10D 0 0.00000 -0.10131 0.00000 0.00000 0.06354
19 10D+1 0.00000 0.00000 0.00000 0.64133 0.00000
20 10D-1 -0.77210 0.00000 0.64133 0.00000 0.00000
21 10D+2 -0.47987 0.00000 0.40422 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.40422 0.00000
23 11D 0 0.00000 0.10376 0.00000 0.00000 -0.11965
24 11D+1 0.00000 0.00000 0.00000 -0.07604 0.00000
25 11D-1 0.03992 0.00000 -0.07604 0.00000 0.00000
26 11D+2 -0.10686 0.00000 0.06171 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.06171 0.00000
28 12F 0 0.00000 0.27982 0.00000 0.00000 0.08950
29 12F+1 0.00000 0.00000 0.00000 -0.40840 0.00000
30 12F-1 0.09950 0.00000 -0.40840 0.00000 0.00000
31 12F+2 0.09325 0.00000 -0.39292 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 -0.39292 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.31851 0.00000 0.00000 -0.14120
35 2 H 1S 0.11787 -0.00613 0.06809 0.00000 0.03663
36 2S -1.15612 -0.01438 0.72211 0.00000 -0.67183
37 3S -0.22742 -0.00078 0.45042 0.00000 -0.29059
38 4PX 0.00000 0.00000 0.00000 -0.42150 0.00000
39 4PY -0.30498 -0.08198 0.03771 0.00000 -0.53490
40 4PZ -0.21372 -0.02720 -0.41645 0.00000 0.09749
41 5PX 0.00000 0.00000 0.00000 0.17369 0.00000
42 5PY 0.57501 0.06584 -0.41772 0.00000 0.67671
43 5PZ -0.20918 0.01072 0.30559 0.00000 -0.24834
44 6D 0 -0.29813 0.47045 -0.36900 0.00000 -0.14896
45 6D+1 0.00000 0.00000 0.00000 -0.48861 0.00000
46 6D-1 0.07813 0.20316 0.19131 0.00000 -0.11978
47 6D+2 -0.08557 -0.32564 -0.26552 0.00000 -0.17951
48 6D-2 0.00000 0.00000 0.00000 0.25056 0.00000
49 3 H 1S -0.05894 -0.00613 -0.03405 0.05897 0.03663
50 2S 0.57806 -0.01438 -0.36105 0.62537 -0.67183
51 3S 0.11371 -0.00078 -0.22521 0.39007 -0.29059
52 4PX 0.13623 -0.07099 -0.19885 -0.07709 -0.46324
53 4PY -0.06903 0.04099 -0.30670 -0.19885 0.26745
54 4PZ 0.10686 -0.02720 0.20823 -0.36066 0.09749
55 5PX -0.28906 0.05702 0.25609 -0.26987 0.58605
56 5PY 0.07434 -0.03292 0.02584 0.25609 -0.33836
57 5PZ 0.10459 0.01072 -0.15279 0.26465 -0.24834
58 6D 0 0.14907 0.47045 0.18450 -0.31957 -0.14896
59 6D+1 0.21749 0.17594 -0.29441 0.02133 -0.10373
60 6D-1 0.45483 -0.10158 -0.31863 -0.29441 0.05989
61 6D+2 0.26261 0.16282 0.12154 0.22347 0.08976
62 6D-2 0.20103 -0.28201 0.22347 -0.13650 -0.15546
63 4 H 1S -0.05894 -0.00613 -0.03405 -0.05897 0.03663
64 2S 0.57806 -0.01438 -0.36105 -0.62537 -0.67183
65 3S 0.11371 -0.00078 -0.22521 -0.39007 -0.29059
66 4PX -0.13623 0.07099 0.19885 -0.07709 0.46324
67 4PY -0.06903 0.04099 -0.30670 0.19885 0.26745
68 4PZ 0.10686 -0.02720 0.20823 0.36066 0.09749
69 5PX 0.28906 -0.05702 -0.25609 -0.26987 -0.58605
70 5PY 0.07434 -0.03292 0.02584 -0.25609 -0.33836
71 5PZ 0.10459 0.01072 -0.15279 -0.26465 -0.24834
72 6D 0 0.14907 0.47045 0.18450 0.31957 -0.14896
73 6D+1 -0.21749 -0.17594 0.29441 0.02133 0.10373
74 6D-1 0.45483 -0.10158 -0.31863 0.29441 0.05989
75 6D+2 0.26261 0.16282 0.12154 -0.22347 0.08976
76 6D-2 -0.20103 0.28201 -0.22347 -0.13650 0.15546
61 62 63 64 65
(A2)--V (E)--V (E)--V (A1)--V (A2)--V
Eigenvalues -- 3.91841 4.02523 4.02523 4.03715 4.22255
1 1 P 1S 0.00000 0.00000 0.00000 0.00173 0.00000
2 2S 0.00000 0.00000 0.00000 0.70563 0.00000
3 3S 0.00000 0.00000 0.00000 1.12111 0.00000
4 4S 0.00000 0.00000 0.00000 -0.94145 0.00000
5 5S 0.00000 0.00000 0.00000 -0.97857 0.00000
6 6PX 0.00000 -0.01171 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.01171 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.10106 0.00000
9 7PX 0.00000 -0.00728 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00728 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.38501 0.00000
12 8PX 0.00000 0.03022 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -0.03022 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.30477 0.00000
15 9PX 0.00000 0.10739 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.10739 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.53474 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.18620 0.00000
19 10D+1 0.00000 -0.12882 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.12882 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.25561 0.00000 0.00000
22 10D-2 0.00000 0.25561 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.20645 0.00000
24 11D+1 0.00000 0.05105 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.05105 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.07621 0.00000 0.00000
27 11D-2 0.00000 -0.07621 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 -0.13090 0.00000
29 12F+1 0.00000 -0.12955 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.12955 0.00000 0.00000
31 12F+2 0.00000 0.00000 -0.04090 0.00000 0.00000
32 12F-2 0.00000 0.04090 0.00000 0.00000 0.00000
33 12F+3 0.60408 0.00000 0.00000 0.00000 -0.35711
34 12F-3 0.00000 0.00000 0.00000 0.16823 0.00000
35 2 H 1S 0.00000 0.00000 0.00720 0.00559 0.00000
36 2S 0.00000 0.00000 -0.02519 0.02738 0.00000
37 3S 0.00000 0.00000 0.02147 0.20050 0.00000
38 4PX 0.35997 0.80565 0.00000 0.00000 0.62386
39 4PY 0.00000 0.00000 0.31432 0.24395 0.00000
40 4PZ 0.00000 0.00000 0.53671 0.61627 0.00000
41 5PX -0.02268 -0.55014 0.00000 0.00000 -0.58033
42 5PY 0.00000 0.00000 -0.16748 -0.11113 0.00000
43 5PZ 0.00000 0.00000 -0.32462 -0.38046 0.00000
44 6D 0 0.00000 0.00000 0.03125 0.15244 0.00000
45 6D+1 0.53690 -0.20881 0.00000 0.00000 -0.21928
46 6D-1 0.00000 0.00000 -0.04118 -0.20210 0.00000
47 6D+2 0.00000 0.00000 0.02516 0.00902 0.00000
48 6D-2 -0.19430 -0.12184 0.00000 0.00000 0.36210
49 3 H 1S 0.00000 -0.00624 -0.00360 0.00559 0.00000
50 2S 0.00000 0.02182 0.01260 0.02738 0.00000
51 3S 0.00000 -0.01859 -0.01074 0.20050 0.00000
52 4PX -0.17998 -0.03433 -0.48496 0.21127 -0.31193
53 4PY -0.31174 0.48496 -0.52565 -0.12198 -0.54028
54 4PZ 0.00000 -0.46481 -0.26836 0.61627 0.00000
55 5PX 0.01134 -0.01192 0.31074 -0.09624 0.29017
56 5PY 0.01964 -0.31074 0.37073 0.05557 0.50258
57 5PZ 0.00000 0.28113 0.16231 -0.38046 0.00000
58 6D 0 0.00000 -0.02706 -0.01562 0.15244 0.00000
59 6D+1 -0.26845 -0.02131 0.10825 -0.17502 0.10964
60 6D-1 -0.46497 -0.10825 0.14631 0.10105 0.18990
61 6D+2 0.16827 -0.04186 0.09767 -0.00451 -0.31358
62 6D-2 0.09715 -0.04933 0.04186 0.00781 -0.18105
63 4 H 1S 0.00000 0.00624 -0.00360 0.00559 0.00000
64 2S 0.00000 -0.02182 0.01260 0.02738 0.00000
65 3S 0.00000 0.01859 -0.01074 0.20050 0.00000
66 4PX -0.17998 -0.03433 0.48496 -0.21127 -0.31193
67 4PY 0.31174 -0.48496 -0.52565 -0.12198 0.54028
68 4PZ 0.00000 0.46481 -0.26836 0.61627 0.00000
69 5PX 0.01134 -0.01192 -0.31074 0.09624 0.29017
70 5PY -0.01964 0.31074 0.37073 0.05557 -0.50258
71 5PZ 0.00000 -0.28113 0.16231 -0.38046 0.00000
72 6D 0 0.00000 0.02706 -0.01562 0.15244 0.00000
73 6D+1 -0.26845 -0.02131 -0.10825 0.17502 0.10964
74 6D-1 0.46497 0.10825 0.14631 0.10105 -0.18990
75 6D+2 -0.16827 0.04186 0.09767 -0.00451 0.31358
76 6D-2 0.09715 -0.04933 -0.04186 -0.00781 -0.18105
66 67 68 69 70
(E)--V (E)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 4.25531 4.25531 4.46120 4.51663 4.51663
1 1 P 1S 0.00000 0.00000 0.00800 0.00000 0.00000
2 2S 0.00000 0.00000 -0.87230 0.00000 0.00000
3 3S 0.00000 0.00000 -0.98035 0.00000 0.00000
4 4S 0.00000 0.00000 1.54908 0.00000 0.00000
5 5S 0.00000 0.00000 0.91086 0.00000 0.00000
6 6PX -0.04476 0.00000 0.00000 -0.00299 0.00000
7 6PY 0.00000 -0.04476 0.00000 0.00000 -0.00299
8 6PZ 0.00000 0.00000 0.16948 0.00000 0.00000
9 7PX -0.50660 0.00000 0.00000 0.41823 0.00000
10 7PY 0.00000 -0.50660 0.00000 0.00000 0.41823
11 7PZ 0.00000 0.00000 0.60195 0.00000 0.00000
12 8PX 0.12982 0.00000 0.00000 -0.13619 0.00000
13 8PY 0.00000 0.12982 0.00000 0.00000 -0.13619
14 8PZ 0.00000 0.00000 -0.64377 0.00000 0.00000
15 9PX -0.35860 0.00000 0.00000 -0.13924 0.00000
16 9PY 0.00000 -0.35860 0.00000 0.00000 -0.13924
17 9PZ 0.00000 0.00000 -0.15017 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.34952 0.00000 0.00000
19 10D+1 0.14277 0.00000 0.00000 -0.06557 0.00000
20 10D-1 0.00000 0.14277 0.00000 0.00000 -0.06557
21 10D+2 0.00000 0.16516 0.00000 0.00000 -0.51830
22 10D-2 0.16516 0.00000 0.00000 -0.51830 0.00000
23 11D 0 0.00000 0.00000 -0.09283 0.00000 0.00000
24 11D+1 -0.11970 0.00000 0.00000 -0.20194 0.00000
25 11D-1 0.00000 -0.11970 0.00000 0.00000 -0.20194
26 11D+2 0.00000 -0.00480 0.00000 0.00000 -0.35656
27 11D-2 -0.00480 0.00000 0.00000 -0.35656 0.00000
28 12F 0 0.00000 0.00000 -0.03988 0.00000 0.00000
29 12F+1 0.36460 0.00000 0.00000 -0.03192 0.00000
30 12F-1 0.00000 0.36460 0.00000 0.00000 -0.03192
31 12F+2 0.00000 0.12074 0.00000 0.00000 0.73195
32 12F-2 0.12074 0.00000 0.00000 0.73195 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.05895 0.00000 0.00000
35 2 H 1S 0.00000 -0.07961 0.09085 0.00000 -0.16791
36 2S 0.00000 0.28784 0.07893 0.00000 -0.62668
37 3S 0.00000 0.21725 -0.31641 0.00000 0.40747
38 4PX -0.47304 0.00000 0.00000 0.09725 0.00000
39 4PY 0.00000 -0.17378 -0.30693 0.00000 0.96457
40 4PZ 0.00000 -0.71965 0.47189 0.00000 -0.40362
41 5PX 0.42139 0.00000 0.00000 0.26486 0.00000
42 5PY 0.00000 0.19472 0.16404 0.00000 -0.48868
43 5PZ 0.00000 0.76353 -0.52128 0.00000 -0.00411
44 6D 0 0.00000 0.48031 -0.12959 0.00000 -0.20112
45 6D+1 0.13923 0.00000 0.00000 0.30185 0.00000
46 6D-1 0.00000 -0.21567 0.42518 0.00000 0.15717
47 6D+2 0.00000 0.27752 0.09155 0.00000 0.04079
48 6D-2 -0.12687 0.00000 0.00000 -0.31312 0.00000
49 3 H 1S -0.06895 0.03981 0.09085 -0.14541 0.08395
50 2S 0.24928 -0.14392 0.07893 -0.54272 0.31334
51 3S 0.18814 -0.10862 -0.31641 0.35288 -0.20373
52 4PX -0.24860 -0.12958 -0.26581 0.74774 -0.37556
53 4PY -0.12958 -0.39822 0.15347 -0.37556 0.31408
54 4PZ -0.62323 0.35982 0.47189 -0.34955 0.20181
55 5PX 0.25139 0.09815 0.14207 -0.30030 0.32630
56 5PY 0.09815 0.36473 -0.08202 0.32630 0.07648
57 5PZ 0.66124 -0.38176 -0.52128 -0.00356 0.00205
58 6D 0 0.41596 -0.24016 -0.12959 -0.17417 0.10056
59 6D+1 -0.12695 0.15368 0.36821 0.19334 0.06265
60 6D-1 0.15368 0.05050 -0.21259 0.06265 0.26568
61 6D+2 -0.17511 -0.02577 -0.04578 -0.15324 -0.22464
62 6D-2 0.17642 -0.17511 0.07929 -0.04769 -0.15324
63 4 H 1S 0.06895 0.03981 0.09085 0.14541 0.08395
64 2S -0.24928 -0.14392 0.07893 0.54272 0.31334
65 3S -0.18814 -0.10862 -0.31641 -0.35288 -0.20373
66 4PX -0.24860 0.12958 0.26581 0.74774 0.37556
67 4PY 0.12958 -0.39822 0.15347 0.37556 0.31408
68 4PZ 0.62323 0.35982 0.47189 0.34955 0.20181
69 5PX 0.25139 -0.09815 -0.14207 -0.30030 -0.32630
70 5PY -0.09815 0.36473 -0.08202 -0.32630 0.07648
71 5PZ -0.66124 -0.38176 -0.52128 0.00356 0.00205
72 6D 0 -0.41596 -0.24016 -0.12959 0.17417 0.10056
73 6D+1 -0.12695 -0.15368 -0.36821 0.19334 -0.06265
74 6D-1 -0.15368 0.05050 -0.21259 -0.06265 0.26568
75 6D+2 0.17511 -0.02577 -0.04578 0.15324 -0.22464
76 6D-2 0.17642 0.17511 -0.07929 -0.04769 0.15324
71 72 73 74 75
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 4.55923 4.58083 4.58083 5.05657 5.05657
1 1 P 1S -0.00253 0.00000 0.00000 0.00000 0.00000
2 2S -0.48874 0.00000 0.00000 0.00000 0.00000
3 3S -0.71408 0.00000 0.00000 0.00000 0.00000
4 4S 0.74560 0.00000 0.00000 0.00000 0.00000
5 5S 1.81978 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.11629 0.00000 0.03110 0.00000
7 6PY 0.00000 0.00000 0.11629 0.00000 -0.03110
8 6PZ -0.05117 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.99218 0.00000 3.62856 0.00000
10 7PY 0.00000 0.00000 0.99218 0.00000 -3.62856
11 7PZ -0.93437 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.46162 0.00000 -0.08684 0.00000
13 8PY 0.00000 0.00000 -0.46162 0.00000 0.08684
14 8PZ 0.16877 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.27768 0.00000 0.78220 0.00000
16 9PY 0.00000 0.00000 0.27768 0.00000 -0.78220
17 9PZ -0.71956 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.88106 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.95018 0.00000 -1.58574 0.00000
20 10D-1 0.00000 0.00000 -0.95018 0.00000 1.58574
21 10D+2 0.00000 0.00000 0.30399 0.00000 0.98767
22 10D-2 0.00000 0.30399 0.00000 -0.98767 0.00000
23 11D 0 0.23683 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.16441 0.00000 -1.07176 0.00000
25 11D-1 0.00000 0.00000 -0.16441 0.00000 1.07176
26 11D+2 0.00000 0.00000 0.21198 0.00000 0.79778
27 11D-2 0.00000 0.21198 0.00000 -0.79778 0.00000
28 12F 0 -0.44473 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.63805 0.00000 0.34535 0.00000
30 12F-1 0.00000 0.00000 0.63805 0.00000 -0.34535
31 12F+2 0.00000 0.00000 -0.25510 0.00000 -0.65462
32 12F-2 0.00000 -0.25510 0.00000 0.65462 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.46463 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.23681 0.00000 0.01630 0.00000 -0.71574
36 2S -0.40741 0.00000 -0.73284 0.00000 4.03705
37 3S -0.42521 0.00000 0.05733 0.00000 0.62040
38 4PX 0.00000 0.34526 0.00000 0.05023 0.00000
39 4PY -0.43682 0.00000 0.42158 0.00000 0.11101
40 4PZ -0.05319 0.00000 -0.09371 0.00000 -0.10207
41 5PX 0.00000 -0.87440 0.00000 -0.20910 0.00000
42 5PY 0.71305 0.00000 0.06845 0.00000 -2.16622
43 5PZ 0.43463 0.00000 0.25402 0.00000 1.37956
44 6D 0 0.39787 0.00000 0.43222 0.00000 -0.13442
45 6D+1 0.00000 -0.15527 0.00000 0.02094 0.00000
46 6D-1 -0.25871 0.00000 -0.21396 0.00000 -0.93963
47 6D+2 0.43315 0.00000 0.05972 0.00000 -0.75701
48 6D-2 0.00000 0.79245 0.00000 0.13267 0.00000
49 3 H 1S 0.23681 0.01412 -0.00815 0.61985 0.35787
50 2S -0.40741 -0.63466 0.36642 -3.49618 -2.01852
51 3S -0.42521 0.04965 -0.02867 -0.53728 -0.31020
52 4PX -0.37829 0.40250 -0.03305 -0.07070 -0.06982
53 4PY 0.21841 -0.03305 0.36434 0.06982 -0.00992
54 4PZ -0.05319 -0.08116 0.04686 0.08840 0.05104
55 5PX 0.61752 -0.16726 -0.40826 1.57239 1.02854
56 5PY -0.35653 -0.40826 -0.63869 -1.02854 -0.38473
57 5PZ 0.43463 0.21999 -0.12701 -1.19473 -0.68978
58 6D 0 0.39787 0.37431 -0.21611 0.11641 0.06721
59 6D+1 -0.22405 -0.19929 0.02542 0.70995 0.39780
60 6D-1 0.12936 0.02542 -0.16994 -0.39780 -0.25061
61 6D+2 -0.21657 0.31728 0.60927 -0.27035 -0.28875
62 6D-2 0.37512 0.24291 0.31728 0.60092 0.27035
63 4 H 1S 0.23681 -0.01412 -0.00815 -0.61985 0.35787
64 2S -0.40741 0.63466 0.36642 3.49618 -2.01852
65 3S -0.42521 -0.04965 -0.02867 0.53728 -0.31020
66 4PX 0.37829 0.40250 0.03305 -0.07070 0.06982
67 4PY 0.21841 0.03305 0.36434 -0.06982 -0.00992
68 4PZ -0.05319 0.08116 0.04686 -0.08840 0.05104
69 5PX -0.61752 -0.16726 0.40826 1.57239 -1.02854
70 5PY -0.35653 0.40826 -0.63869 1.02854 -0.38473
71 5PZ 0.43463 -0.21999 -0.12701 1.19473 -0.68978
72 6D 0 0.39787 -0.37431 -0.21611 -0.11641 0.06721
73 6D+1 0.22405 -0.19929 -0.02542 0.70995 -0.39780
74 6D-1 0.12936 -0.02542 -0.16994 0.39780 -0.25061
75 6D+2 -0.21657 -0.31728 0.60927 0.27035 -0.28875
76 6D-2 -0.37512 0.24291 -0.31728 0.60092 -0.27035
76
(A1)--V
Eigenvalues -- 6.19200
1 1 P 1S 0.15508
2 2S 3.48127
3 3S 8.70291
4 4S -4.69026
5 5S 2.47987
6 6PX 0.00000
7 6PY 0.00000
8 6PZ -0.21506
9 7PX 0.00000
10 7PY 0.00000
11 7PZ -5.07032
12 8PX 0.00000
13 8PY 0.00000
14 8PZ 0.68349
15 9PX 0.00000
16 9PY 0.00000
17 9PZ -0.71772
18 10D 0 -0.02198
19 10D+1 0.00000
20 10D-1 0.00000
21 10D+2 0.00000
22 10D-2 0.00000
23 11D 0 -0.14949
24 11D+1 0.00000
25 11D-1 0.00000
26 11D+2 0.00000
27 11D-2 0.00000
28 12F 0 0.89773
29 12F+1 0.00000
30 12F-1 0.00000
31 12F+2 0.00000
32 12F-2 0.00000
33 12F+3 0.00000
34 12F-3 -1.00470
35 2 H 1S 0.53875
36 2S -3.91706
37 3S -0.41915
38 4PX 0.00000
39 4PY 0.03634
40 4PZ -0.07469
41 5PX 0.00000
42 5PY 2.11971
43 5PZ -1.18675
44 6D 0 0.05768
45 6D+1 0.00000
46 6D-1 0.57029
47 6D+2 0.46957
48 6D-2 0.00000
49 3 H 1S 0.53875
50 2S -3.91706
51 3S -0.41915
52 4PX 0.03147
53 4PY -0.01817
54 4PZ -0.07469
55 5PX 1.83572
56 5PY -1.05986
57 5PZ -1.18675
58 6D 0 0.05768
59 6D+1 0.49389
60 6D-1 -0.28515
61 6D+2 -0.23479
62 6D-2 0.40666
63 4 H 1S 0.53875
64 2S -3.91706
65 3S -0.41915
66 4PX -0.03147
67 4PY -0.01817
68 4PZ -0.07469
69 5PX -1.83572
70 5PY -1.05986
71 5PZ -1.18675
72 6D 0 0.05768
73 6D+1 -0.49389
74 6D-1 -0.28515
75 6D+2 -0.23479
76 6D-2 -0.40666
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08112
2 2S -0.29232 1.05704
3 3S 0.04114 -0.15539 0.29810
4 4S -0.01384 0.04601 0.03287 0.00779
5 5S 0.02233 -0.08666 0.18833 0.02294 0.14755
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00339 0.01448 -0.02751 -0.00781 -0.04944
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00799 -0.03137 0.07820 0.01261 0.11666
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00291 -0.01060 0.02251 0.00334 0.03492
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00944 -0.03610 0.08057 0.01169 0.09930
18 10D 0 -0.00015 0.00059 -0.00095 -0.00013 -0.00124
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00013 0.00048 -0.00161 -0.00019 -0.00082
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00028 -0.00103 0.00177 0.00010 -0.00068
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00043 0.00160 -0.00303 -0.00027 -0.00058
35 2 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
36 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
37 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00030 0.00114 -0.00221 -0.00019 -0.00029
40 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00034 0.00148 -0.00364 -0.00033 -0.00029
43 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
44 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00012 0.00045 -0.00088 -0.00009 -0.00030
47 6D+2 -0.00007 0.00025 -0.00054 -0.00004 0.00002
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
50 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
51 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
52 4PX -0.00026 0.00099 -0.00191 -0.00016 -0.00025
53 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
54 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
55 5PX -0.00029 0.00128 -0.00315 -0.00029 -0.00025
56 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
57 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
58 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
59 6D+1 -0.00011 0.00039 -0.00077 -0.00007 -0.00026
60 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
61 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
62 6D-2 -0.00006 0.00022 -0.00047 -0.00004 0.00002
63 4 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
64 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
65 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
66 4PX 0.00026 -0.00099 0.00191 0.00016 0.00025
67 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
68 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
69 5PX 0.00029 -0.00128 0.00315 0.00029 0.00025
70 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
71 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
72 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
73 6D+1 0.00011 -0.00039 0.00077 0.00007 0.00026
74 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
75 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
76 6D-2 0.00006 -0.00022 0.00047 0.00004 -0.00002
6 7 8 9 10
6 6PX 0.94916
7 6PY 0.00000 0.94916
8 6PZ 0.00000 0.00000 0.96288
9 7PX -0.06370 0.00000 0.00000 0.12843
10 7PY 0.00000 -0.06370 0.00000 0.00000 0.12843
11 7PZ 0.00000 0.00000 -0.08714 0.00000 0.00000
12 8PX 0.05931 0.00000 0.00000 0.03467 0.00000
13 8PY 0.00000 0.05931 0.00000 0.00000 0.03467
14 8PZ 0.00000 0.00000 0.04798 0.00000 0.00000
15 9PX -0.02209 0.00000 0.00000 0.05023 0.00000
16 9PY 0.00000 -0.02209 0.00000 0.00000 0.05023
17 9PZ 0.00000 0.00000 -0.06109 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00177 0.00000 0.00000
19 10D+1 0.01133 0.00000 0.00000 -0.02125 0.00000
20 10D-1 0.00000 0.01133 0.00000 0.00000 -0.02125
21 10D+2 0.00000 0.00773 0.00000 0.00000 -0.01609
22 10D-2 0.00773 0.00000 0.00000 -0.01609 0.00000
23 11D 0 0.00000 0.00000 -0.00099 0.00000 0.00000
24 11D+1 0.00812 0.00000 0.00000 -0.01989 0.00000
25 11D-1 0.00000 0.00812 0.00000 0.00000 -0.01989
26 11D+2 0.00000 0.00683 0.00000 0.00000 -0.01517
27 11D-2 0.00683 0.00000 0.00000 -0.01517 0.00000
28 12F 0 0.00000 0.00000 0.00173 0.00000 0.00000
29 12F+1 -0.00097 0.00000 0.00000 0.00174 0.00000
30 12F-1 0.00000 -0.00097 0.00000 0.00000 0.00174
31 12F+2 0.00000 -0.00287 0.00000 0.00000 0.00624
32 12F-2 -0.00287 0.00000 0.00000 0.00624 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00116 0.00000 0.00000
35 2 H 1S 0.00000 -0.02489 0.01369 0.00000 0.05561
36 2S 0.00000 -0.03833 0.02399 0.00000 0.08881
37 3S 0.00000 -0.02463 0.01229 0.00000 0.05375
38 4PX -0.00050 0.00000 0.00000 0.00105 0.00000
39 4PY 0.00000 0.00116 -0.00106 0.00000 -0.00237
40 4PZ 0.00000 -0.00103 -0.00018 0.00000 0.00221
41 5PX -0.00078 0.00000 0.00000 0.00286 0.00000
42 5PY 0.00000 -0.00011 -0.00127 0.00000 -0.00092
43 5PZ 0.00000 -0.00094 -0.00063 0.00000 0.00297
44 6D 0 0.00000 -0.00010 -0.00033 0.00000 0.00026
45 6D+1 -0.00019 0.00000 0.00000 0.00033 0.00000
46 6D-1 0.00000 0.00040 -0.00023 0.00000 -0.00041
47 6D+2 0.00000 0.00015 -0.00039 0.00000 0.00006
48 6D-2 0.00021 0.00000 0.00000 -0.00055 0.00000
49 3 H 1S -0.02156 0.01245 0.01369 0.04816 -0.02781
50 2S -0.03319 0.01916 0.02399 0.07691 -0.04440
51 3S -0.02133 0.01231 0.01229 0.04655 -0.02688
52 4PX 0.00075 -0.00072 -0.00092 -0.00152 0.00148
53 4PY -0.00072 -0.00008 0.00053 0.00148 0.00020
54 4PZ -0.00089 0.00052 -0.00018 0.00191 -0.00110
55 5PX -0.00028 -0.00029 -0.00110 0.00003 0.00164
56 5PY -0.00029 -0.00061 0.00063 0.00164 0.00192
57 5PZ -0.00082 0.00047 -0.00063 0.00258 -0.00149
58 6D 0 -0.00008 0.00005 -0.00033 0.00022 -0.00013
59 6D+1 0.00025 -0.00025 -0.00020 -0.00023 0.00032
60 6D-1 -0.00025 -0.00004 0.00012 0.00032 0.00014
61 6D+2 0.00003 0.00020 0.00020 -0.00026 -0.00040
62 6D-2 0.00017 0.00003 -0.00034 -0.00009 -0.00026
63 4 H 1S 0.02156 0.01245 0.01369 -0.04816 -0.02781
64 2S 0.03319 0.01916 0.02399 -0.07691 -0.04440
65 3S 0.02133 0.01231 0.01229 -0.04655 -0.02688
66 4PX 0.00075 0.00072 0.00092 -0.00152 -0.00148
67 4PY 0.00072 -0.00008 0.00053 -0.00148 0.00020
68 4PZ 0.00089 0.00052 -0.00018 -0.00191 -0.00110
69 5PX -0.00028 0.00029 0.00110 0.00003 -0.00164
70 5PY 0.00029 -0.00061 0.00063 -0.00164 0.00192
71 5PZ 0.00082 0.00047 -0.00063 -0.00258 -0.00149
72 6D 0 0.00008 0.00005 -0.00033 -0.00022 -0.00013
73 6D+1 0.00025 0.00025 0.00020 -0.00023 -0.00032
74 6D-1 0.00025 -0.00004 0.00012 -0.00032 0.00014
75 6D+2 -0.00003 0.00020 0.00020 0.00026 -0.00040
76 6D-2 0.00017 -0.00003 0.00034 -0.00009 0.00026
11 12 13 14 15
11 7PZ 0.17923
12 8PX 0.00000 0.01574
13 8PY 0.00000 0.00000 0.01574
14 8PZ 0.05445 0.00000 0.00000 0.02259
15 9PX 0.00000 0.01379 0.00000 0.00000 0.01965
16 9PY 0.00000 0.00000 0.01379 0.00000 0.00000
17 9PZ 0.13534 0.00000 0.00000 0.04133 0.00000
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49 3 H 1S 0.00108 -0.00110 -0.00041 -0.00017 0.00012
50 2S 0.00172 -0.00182 -0.00077 -0.00029 0.00019
51 3S 0.00104 -0.00053 -0.00075 -0.00015 0.00012
52 4PX -0.00003 0.00008 0.00001 0.00001 0.00000
53 4PY 0.00003 -0.00005 0.00002 0.00000 0.00000
54 4PZ 0.00004 -0.00002 0.00001 0.00000 0.00000
55 5PX 0.00000 0.00015 0.00000 0.00002 0.00000
56 5PY 0.00004 -0.00011 0.00006 0.00000 0.00000
57 5PZ 0.00006 -0.00003 0.00003 0.00000 0.00001
58 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
59 6D+1 -0.00001 0.00002 0.00000 0.00000 0.00000
60 6D-1 0.00001 -0.00002 0.00001 0.00000 0.00000
61 6D+2 -0.00001 -0.00001 -0.00001 0.00000 0.00000
62 6D-2 0.00000 0.00003 -0.00001 0.00000 0.00000
63 4 H 1S -0.00108 -0.00110 -0.00041 -0.00017 -0.00012
64 2S -0.00172 -0.00182 -0.00077 -0.00029 -0.00019
65 3S -0.00104 -0.00053 -0.00075 -0.00015 -0.00012
66 4PX -0.00003 -0.00008 -0.00001 -0.00001 0.00000
67 4PY -0.00003 -0.00005 0.00002 0.00000 0.00000
68 4PZ -0.00004 -0.00002 0.00001 0.00000 0.00000
69 5PX 0.00000 -0.00015 0.00000 -0.00002 0.00000
70 5PY -0.00004 -0.00011 0.00006 0.00000 0.00000
71 5PZ -0.00006 -0.00003 0.00003 0.00000 -0.00001
72 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
73 6D+1 -0.00001 -0.00002 0.00000 0.00000 0.00000
74 6D-1 -0.00001 -0.00002 0.00001 0.00000 0.00000
75 6D+2 0.00001 -0.00001 -0.00001 0.00000 0.00000
76 6D-2 0.00000 -0.00003 0.00001 0.00000 0.00000
46 47 48 49 50
46 6D-1 0.00001
47 6D+2 0.00000 0.00001
48 6D-2 0.00000 0.00000 0.00000
49 3 H 1S -0.00011 -0.00024 -0.00021 0.03316
50 2S -0.00017 -0.00040 -0.00033 0.05346 0.08646
51 3S 0.00000 -0.00015 -0.00020 0.02851 0.04632
52 4PX 0.00001 0.00002 0.00001 -0.00152 -0.00246
53 4PY -0.00001 -0.00001 -0.00001 0.00088 0.00142
54 4PZ 0.00000 -0.00001 -0.00001 0.00115 0.00179
55 5PX 0.00002 0.00003 0.00000 -0.00147 -0.00240
56 5PY -0.00002 -0.00002 -0.00001 0.00085 0.00139
57 5PZ -0.00001 -0.00001 -0.00001 0.00152 0.00232
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
59 6D+1 0.00000 0.00000 0.00000 -0.00033 -0.00052
60 6D-1 0.00000 0.00000 0.00000 0.00019 0.00030
61 6D+2 0.00000 0.00000 0.00000 0.00010 0.00017
62 6D-2 0.00001 0.00000 0.00000 -0.00017 -0.00029
63 4 H 1S -0.00011 -0.00024 0.00021 -0.00298 -0.00424
64 2S -0.00017 -0.00040 0.00033 -0.00424 -0.00570
65 3S 0.00000 -0.00015 0.00020 -0.00641 -0.00945
66 4PX -0.00001 -0.00002 0.00001 0.00039 0.00064
67 4PY -0.00001 -0.00001 0.00001 -0.00023 -0.00036
68 4PZ 0.00000 -0.00001 0.00001 -0.00029 -0.00050
69 5PX -0.00002 -0.00003 0.00000 0.00149 0.00243
70 5PY -0.00002 -0.00002 0.00001 -0.00038 -0.00058
71 5PZ -0.00001 -0.00001 0.00001 -0.00041 -0.00077
72 6D 0 0.00000 0.00000 0.00000 -0.00017 -0.00029
73 6D+1 0.00000 0.00000 0.00000 0.00015 0.00025
74 6D-1 0.00000 0.00000 0.00000 -0.00005 -0.00008
75 6D+2 0.00000 0.00000 0.00000 0.00030 0.00048
76 6D-2 -0.00001 0.00000 0.00000 0.00011 0.00018
51 52 53 54 55
51 3S 0.02657
52 4PX -0.00120 0.00008
53 4PY 0.00070 -0.00004 0.00003
54 4PZ 0.00091 -0.00005 0.00003 0.00006
55 5PX -0.00096 0.00010 -0.00004 -0.00004 0.00016
56 5PY 0.00055 -0.00004 0.00005 0.00002 -0.00006
57 5PZ 0.00112 -0.00007 0.00004 0.00009 -0.00005
58 6D 0 0.00001 0.00000 0.00000 0.00001 0.00001
59 6D+1 -0.00023 0.00002 -0.00001 -0.00001 0.00003
60 6D-1 0.00013 -0.00001 0.00001 0.00001 -0.00001
61 6D+2 0.00005 -0.00001 0.00000 0.00000 -0.00002
62 6D-2 -0.00009 0.00001 -0.00001 0.00000 0.00002
63 4 H 1S -0.00641 -0.00039 -0.00023 -0.00029 -0.00149
64 2S -0.00945 -0.00064 -0.00036 -0.00050 -0.00243
65 3S -0.00718 -0.00011 -0.00038 -0.00047 -0.00098
66 4PX 0.00011 -0.00004 0.00001 0.00001 -0.00010
67 4PY -0.00038 -0.00001 0.00000 -0.00001 -0.00004
68 4PZ -0.00047 -0.00001 -0.00001 0.00000 -0.00004
69 5PX 0.00098 -0.00010 0.00004 0.00004 -0.00016
70 5PY -0.00063 0.00000 0.00001 -0.00003 -0.00006
71 5PZ -0.00075 -0.00001 -0.00002 0.00001 -0.00005
72 6D 0 -0.00015 0.00001 -0.00001 0.00000 0.00001
73 6D+1 0.00006 -0.00001 0.00000 0.00001 -0.00003
74 6D-1 -0.00010 0.00000 0.00000 0.00000 -0.00001
75 6D+2 0.00024 -0.00002 0.00001 0.00001 -0.00002
76 6D-2 0.00003 -0.00001 0.00001 0.00000 -0.00002
56 57 58 59 60
56 5PY 0.00010
57 5PZ 0.00003 0.00014
58 6D 0 -0.00001 0.00001 0.00000
59 6D+1 -0.00001 -0.00002 0.00000 0.00000
60 6D-1 0.00001 0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
63 4 H 1S -0.00038 -0.00041 -0.00017 -0.00015 -0.00005
64 2S -0.00058 -0.00077 -0.00029 -0.00025 -0.00008
65 3S -0.00063 -0.00075 -0.00015 -0.00006 -0.00010
66 4PX 0.00000 0.00001 -0.00001 -0.00001 0.00000
67 4PY 0.00001 -0.00002 -0.00001 0.00000 0.00000
68 4PZ -0.00003 0.00001 0.00000 -0.00001 0.00000
69 5PX 0.00006 0.00005 -0.00001 -0.00003 0.00001
70 5PY 0.00005 -0.00004 -0.00001 0.00000 0.00001
71 5PZ -0.00004 0.00003 0.00000 -0.00001 0.00000
72 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
74 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
76 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
63 4 H 1S 0.00030 -0.00011 0.03316
64 2S 0.00048 -0.00018 0.05346 0.08646
65 3S 0.00024 -0.00003 0.02851 0.04632 0.02657
66 4PX 0.00002 -0.00001 0.00152 0.00246 0.00120
67 4PY 0.00001 -0.00001 0.00088 0.00142 0.00070
68 4PZ 0.00001 0.00000 0.00115 0.00179 0.00091
69 5PX 0.00002 -0.00002 0.00147 0.00240 0.00096
70 5PY 0.00001 -0.00002 0.00085 0.00139 0.00055
71 5PZ 0.00001 0.00000 0.00152 0.00232 0.00112
72 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00001
73 6D+1 0.00000 0.00000 0.00033 0.00052 0.00023
74 6D-1 0.00000 0.00000 0.00019 0.00030 0.00013
75 6D+2 0.00000 0.00000 0.00010 0.00017 0.00005
76 6D-2 0.00000 0.00000 0.00017 0.00029 0.00009
66 67 68 69 70
66 4PX 0.00008
67 4PY 0.00004 0.00003
68 4PZ 0.00005 0.00003 0.00006
69 5PX 0.00010 0.00004 0.00004 0.00016
70 5PY 0.00004 0.00005 0.00002 0.00006 0.00010
71 5PZ 0.00007 0.00004 0.00009 0.00005 0.00003
72 6D 0 0.00000 0.00000 0.00001 -0.00001 -0.00001
73 6D+1 0.00002 0.00001 0.00001 0.00003 0.00001
74 6D-1 0.00001 0.00001 0.00001 0.00001 0.00001
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
76 6D-2 0.00001 0.00001 0.00000 0.00002 0.00002
71 72 73 74 75
71 5PZ 0.00014
72 6D 0 0.00001 0.00000
73 6D+1 0.00002 0.00000 0.00000
74 6D-1 0.00001 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76
76 6D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08112
2 2S -0.29232 1.05704
3 3S 0.04114 -0.15539 0.29810
4 4S -0.01384 0.04601 0.03287 0.00779
5 5S 0.02233 -0.08666 0.18833 0.02294 0.14755
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00339 0.01448 -0.02751 -0.00781 -0.04944
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00799 -0.03137 0.07820 0.01261 0.11666
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00291 -0.01060 0.02251 0.00334 0.03492
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00944 -0.03610 0.08057 0.01169 0.09930
18 10D 0 -0.00015 0.00059 -0.00095 -0.00013 -0.00124
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00013 0.00048 -0.00161 -0.00019 -0.00082
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00028 -0.00103 0.00177 0.00010 -0.00068
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00043 0.00160 -0.00303 -0.00027 -0.00058
35 2 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
36 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
37 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY -0.00030 0.00114 -0.00221 -0.00019 -0.00029
40 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY -0.00034 0.00148 -0.00364 -0.00033 -0.00029
43 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
44 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 -0.00012 0.00045 -0.00088 -0.00009 -0.00030
47 6D+2 -0.00007 0.00025 -0.00054 -0.00004 0.00002
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
50 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
51 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
52 4PX -0.00026 0.00099 -0.00191 -0.00016 -0.00025
53 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
54 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
55 5PX -0.00029 0.00128 -0.00315 -0.00029 -0.00025
56 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
57 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
58 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
59 6D+1 -0.00011 0.00039 -0.00077 -0.00007 -0.00026
60 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
61 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
62 6D-2 -0.00006 0.00022 -0.00047 -0.00004 0.00002
63 4 H 1S 0.00311 -0.01198 0.02273 0.00178 -0.00008
64 2S 0.00395 -0.01555 0.03019 0.00209 -0.00591
65 3S 0.00002 0.00009 -0.00281 -0.00094 -0.01251
66 4PX 0.00026 -0.00099 0.00191 0.00016 0.00025
67 4PY 0.00015 -0.00057 0.00110 0.00009 0.00014
68 4PZ 0.00029 -0.00110 0.00227 0.00025 0.00140
69 5PX 0.00029 -0.00128 0.00315 0.00029 0.00025
70 5PY 0.00017 -0.00074 0.00182 0.00016 0.00015
71 5PZ 0.00048 -0.00194 0.00448 0.00053 0.00306
72 6D 0 0.00002 -0.00008 0.00012 0.00002 0.00032
73 6D+1 0.00011 -0.00039 0.00077 0.00007 0.00026
74 6D-1 0.00006 -0.00023 0.00044 0.00004 0.00015
75 6D+2 0.00003 -0.00013 0.00027 0.00002 -0.00001
76 6D-2 0.00006 -0.00022 0.00047 0.00004 -0.00002
6 7 8 9 10
6 6PX 0.94916
7 6PY 0.00000 0.94916
8 6PZ 0.00000 0.00000 0.96288
9 7PX -0.06370 0.00000 0.00000 0.12843
10 7PY 0.00000 -0.06370 0.00000 0.00000 0.12843
11 7PZ 0.00000 0.00000 -0.08714 0.00000 0.00000
12 8PX 0.05931 0.00000 0.00000 0.03467 0.00000
13 8PY 0.00000 0.05931 0.00000 0.00000 0.03467
14 8PZ 0.00000 0.00000 0.04798 0.00000 0.00000
15 9PX -0.02209 0.00000 0.00000 0.05023 0.00000
16 9PY 0.00000 -0.02209 0.00000 0.00000 0.05023
17 9PZ 0.00000 0.00000 -0.06109 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00177 0.00000 0.00000
19 10D+1 0.01133 0.00000 0.00000 -0.02125 0.00000
20 10D-1 0.00000 0.01133 0.00000 0.00000 -0.02125
21 10D+2 0.00000 0.00773 0.00000 0.00000 -0.01609
22 10D-2 0.00773 0.00000 0.00000 -0.01609 0.00000
23 11D 0 0.00000 0.00000 -0.00099 0.00000 0.00000
24 11D+1 0.00812 0.00000 0.00000 -0.01989 0.00000
25 11D-1 0.00000 0.00812 0.00000 0.00000 -0.01989
26 11D+2 0.00000 0.00683 0.00000 0.00000 -0.01517
27 11D-2 0.00683 0.00000 0.00000 -0.01517 0.00000
28 12F 0 0.00000 0.00000 0.00173 0.00000 0.00000
29 12F+1 -0.00097 0.00000 0.00000 0.00174 0.00000
30 12F-1 0.00000 -0.00097 0.00000 0.00000 0.00174
31 12F+2 0.00000 -0.00287 0.00000 0.00000 0.00624
32 12F-2 -0.00287 0.00000 0.00000 0.00624 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.00116 0.00000 0.00000
35 2 H 1S 0.00000 -0.02489 0.01369 0.00000 0.05561
36 2S 0.00000 -0.03833 0.02399 0.00000 0.08881
37 3S 0.00000 -0.02463 0.01229 0.00000 0.05375
38 4PX -0.00050 0.00000 0.00000 0.00105 0.00000
39 4PY 0.00000 0.00116 -0.00106 0.00000 -0.00237
40 4PZ 0.00000 -0.00103 -0.00018 0.00000 0.00221
41 5PX -0.00078 0.00000 0.00000 0.00286 0.00000
42 5PY 0.00000 -0.00011 -0.00127 0.00000 -0.00092
43 5PZ 0.00000 -0.00094 -0.00063 0.00000 0.00297
44 6D 0 0.00000 -0.00010 -0.00033 0.00000 0.00026
45 6D+1 -0.00019 0.00000 0.00000 0.00033 0.00000
46 6D-1 0.00000 0.00040 -0.00023 0.00000 -0.00041
47 6D+2 0.00000 0.00015 -0.00039 0.00000 0.00006
48 6D-2 0.00021 0.00000 0.00000 -0.00055 0.00000
49 3 H 1S -0.02156 0.01245 0.01369 0.04816 -0.02781
50 2S -0.03319 0.01916 0.02399 0.07691 -0.04440
51 3S -0.02133 0.01231 0.01229 0.04655 -0.02688
52 4PX 0.00075 -0.00072 -0.00092 -0.00152 0.00148
53 4PY -0.00072 -0.00008 0.00053 0.00148 0.00020
54 4PZ -0.00089 0.00052 -0.00018 0.00191 -0.00110
55 5PX -0.00028 -0.00029 -0.00110 0.00003 0.00164
56 5PY -0.00029 -0.00061 0.00063 0.00164 0.00192
57 5PZ -0.00082 0.00047 -0.00063 0.00258 -0.00149
58 6D 0 -0.00008 0.00005 -0.00033 0.00022 -0.00013
59 6D+1 0.00025 -0.00025 -0.00020 -0.00023 0.00032
60 6D-1 -0.00025 -0.00004 0.00012 0.00032 0.00014
61 6D+2 0.00003 0.00020 0.00020 -0.00026 -0.00040
62 6D-2 0.00017 0.00003 -0.00034 -0.00009 -0.00026
63 4 H 1S 0.02156 0.01245 0.01369 -0.04816 -0.02781
64 2S 0.03319 0.01916 0.02399 -0.07691 -0.04440
65 3S 0.02133 0.01231 0.01229 -0.04655 -0.02688
66 4PX 0.00075 0.00072 0.00092 -0.00152 -0.00148
67 4PY 0.00072 -0.00008 0.00053 -0.00148 0.00020
68 4PZ 0.00089 0.00052 -0.00018 -0.00191 -0.00110
69 5PX -0.00028 0.00029 0.00110 0.00003 -0.00164
70 5PY 0.00029 -0.00061 0.00063 -0.00164 0.00192
71 5PZ 0.00082 0.00047 -0.00063 -0.00258 -0.00149
72 6D 0 0.00008 0.00005 -0.00033 -0.00022 -0.00013
73 6D+1 0.00025 0.00025 0.00020 -0.00023 -0.00032
74 6D-1 0.00025 -0.00004 0.00012 -0.00032 0.00014
75 6D+2 -0.00003 0.00020 0.00020 0.00026 -0.00040
76 6D-2 0.00017 -0.00003 0.00034 -0.00009 0.00026
11 12 13 14 15
11 7PZ 0.17923
12 8PX 0.00000 0.01574
13 8PY 0.00000 0.00000 0.01574
14 8PZ 0.05445 0.00000 0.00000 0.02259
15 9PX 0.00000 0.01379 0.00000 0.00000 0.01965
16 9PY 0.00000 0.00000 0.01379 0.00000 0.00000
17 9PZ 0.13534 0.00000 0.00000 0.04133 0.00000
18 10D 0 -0.00176 0.00000 0.00000 -0.00046 0.00000
19 10D+1 0.00000 -0.00567 0.00000 0.00000 -0.00831
20 10D-1 0.00000 0.00000 -0.00567 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.00436 0.00000 0.00000
22 10D-2 0.00000 -0.00436 0.00000 0.00000 -0.00629
23 11D 0 0.00005 0.00000 0.00000 -0.00005 0.00000
24 11D+1 0.00000 -0.00551 0.00000 0.00000 -0.00778
25 11D-1 0.00000 0.00000 -0.00551 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00415 0.00000 0.00000
27 11D-2 0.00000 -0.00415 0.00000 0.00000 -0.00593
28 12F 0 -0.00379 0.00000 0.00000 -0.00119 0.00000
29 12F+1 0.00000 0.00046 0.00000 0.00000 0.00068
30 12F-1 0.00000 0.00000 0.00046 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00170 0.00000 0.00000
32 12F-2 0.00000 0.00170 0.00000 0.00000 0.00244
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00235 0.00000 0.00000 0.00074 0.00000
35 2 H 1S -0.02814 0.00000 0.01524 -0.00883 0.00000
36 2S -0.05109 0.00000 0.02445 -0.01601 0.00000
37 3S -0.02607 0.00000 0.01468 -0.00802 0.00000
38 4PX 0.00000 0.00029 0.00000 0.00000 0.00041
39 4PY 0.00204 0.00000 -0.00064 0.00064 0.00000
40 4PZ 0.00052 0.00000 0.00060 0.00015 0.00000
41 5PX 0.00000 0.00083 0.00000 0.00000 0.00112
42 5PY 0.00378 0.00000 -0.00029 0.00124 0.00000
43 5PZ 0.00170 0.00000 0.00085 0.00050 0.00000
44 6D 0 0.00061 0.00000 0.00007 0.00018 0.00000
45 6D+1 0.00000 0.00009 0.00000 0.00000 0.00013
46 6D-1 0.00037 0.00000 -0.00010 0.00012 0.00000
47 6D+2 0.00072 0.00000 0.00003 0.00022 0.00000
48 6D-2 0.00000 -0.00015 0.00000 0.00000 -0.00021
49 3 H 1S -0.02814 0.01319 -0.00762 -0.00883 0.01884
50 2S -0.05109 0.02117 -0.01222 -0.01601 0.03009
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51 3S 0.00000 -0.00015 -0.00020 0.02851 0.04632
52 4PX 0.00001 0.00002 0.00001 -0.00152 -0.00246
53 4PY -0.00001 -0.00001 -0.00001 0.00088 0.00142
54 4PZ 0.00000 -0.00001 -0.00001 0.00115 0.00179
55 5PX 0.00002 0.00003 0.00000 -0.00147 -0.00240
56 5PY -0.00002 -0.00002 -0.00001 0.00085 0.00139
57 5PZ -0.00001 -0.00001 -0.00001 0.00152 0.00232
58 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
59 6D+1 0.00000 0.00000 0.00000 -0.00033 -0.00052
60 6D-1 0.00000 0.00000 0.00000 0.00019 0.00030
61 6D+2 0.00000 0.00000 0.00000 0.00010 0.00017
62 6D-2 0.00001 0.00000 0.00000 -0.00017 -0.00029
63 4 H 1S -0.00011 -0.00024 0.00021 -0.00298 -0.00424
64 2S -0.00017 -0.00040 0.00033 -0.00424 -0.00570
65 3S 0.00000 -0.00015 0.00020 -0.00641 -0.00945
66 4PX -0.00001 -0.00002 0.00001 0.00039 0.00064
67 4PY -0.00001 -0.00001 0.00001 -0.00023 -0.00036
68 4PZ 0.00000 -0.00001 0.00001 -0.00029 -0.00050
69 5PX -0.00002 -0.00003 0.00000 0.00149 0.00243
70 5PY -0.00002 -0.00002 0.00001 -0.00038 -0.00058
71 5PZ -0.00001 -0.00001 0.00001 -0.00041 -0.00077
72 6D 0 0.00000 0.00000 0.00000 -0.00017 -0.00029
73 6D+1 0.00000 0.00000 0.00000 0.00015 0.00025
74 6D-1 0.00000 0.00000 0.00000 -0.00005 -0.00008
75 6D+2 0.00000 0.00000 0.00000 0.00030 0.00048
76 6D-2 -0.00001 0.00000 0.00000 0.00011 0.00018
51 52 53 54 55
51 3S 0.02657
52 4PX -0.00120 0.00008
53 4PY 0.00070 -0.00004 0.00003
54 4PZ 0.00091 -0.00005 0.00003 0.00006
55 5PX -0.00096 0.00010 -0.00004 -0.00004 0.00016
56 5PY 0.00055 -0.00004 0.00005 0.00002 -0.00006
57 5PZ 0.00112 -0.00007 0.00004 0.00009 -0.00005
58 6D 0 0.00001 0.00000 0.00000 0.00001 0.00001
59 6D+1 -0.00023 0.00002 -0.00001 -0.00001 0.00003
60 6D-1 0.00013 -0.00001 0.00001 0.00001 -0.00001
61 6D+2 0.00005 -0.00001 0.00000 0.00000 -0.00002
62 6D-2 -0.00009 0.00001 -0.00001 0.00000 0.00002
63 4 H 1S -0.00641 -0.00039 -0.00023 -0.00029 -0.00149
64 2S -0.00945 -0.00064 -0.00036 -0.00050 -0.00243
65 3S -0.00718 -0.00011 -0.00038 -0.00047 -0.00098
66 4PX 0.00011 -0.00004 0.00001 0.00001 -0.00010
67 4PY -0.00038 -0.00001 0.00000 -0.00001 -0.00004
68 4PZ -0.00047 -0.00001 -0.00001 0.00000 -0.00004
69 5PX 0.00098 -0.00010 0.00004 0.00004 -0.00016
70 5PY -0.00063 0.00000 0.00001 -0.00003 -0.00006
71 5PZ -0.00075 -0.00001 -0.00002 0.00001 -0.00005
72 6D 0 -0.00015 0.00001 -0.00001 0.00000 0.00001
73 6D+1 0.00006 -0.00001 0.00000 0.00001 -0.00003
74 6D-1 -0.00010 0.00000 0.00000 0.00000 -0.00001
75 6D+2 0.00024 -0.00002 0.00001 0.00001 -0.00002
76 6D-2 0.00003 -0.00001 0.00001 0.00000 -0.00002
56 57 58 59 60
56 5PY 0.00010
57 5PZ 0.00003 0.00014
58 6D 0 -0.00001 0.00001 0.00000
59 6D+1 -0.00001 -0.00002 0.00000 0.00000
60 6D-1 0.00001 0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
63 4 H 1S -0.00038 -0.00041 -0.00017 -0.00015 -0.00005
64 2S -0.00058 -0.00077 -0.00029 -0.00025 -0.00008
65 3S -0.00063 -0.00075 -0.00015 -0.00006 -0.00010
66 4PX 0.00000 0.00001 -0.00001 -0.00001 0.00000
67 4PY 0.00001 -0.00002 -0.00001 0.00000 0.00000
68 4PZ -0.00003 0.00001 0.00000 -0.00001 0.00000
69 5PX 0.00006 0.00005 -0.00001 -0.00003 0.00001
70 5PY 0.00005 -0.00004 -0.00001 0.00000 0.00001
71 5PZ -0.00004 0.00003 0.00000 -0.00001 0.00000
72 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
74 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
76 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 6D+2 0.00000
62 6D-2 0.00000 0.00000
63 4 H 1S 0.00030 -0.00011 0.03316
64 2S 0.00048 -0.00018 0.05346 0.08646
65 3S 0.00024 -0.00003 0.02851 0.04632 0.02657
66 4PX 0.00002 -0.00001 0.00152 0.00246 0.00120
67 4PY 0.00001 -0.00001 0.00088 0.00142 0.00070
68 4PZ 0.00001 0.00000 0.00115 0.00179 0.00091
69 5PX 0.00002 -0.00002 0.00147 0.00240 0.00096
70 5PY 0.00001 -0.00002 0.00085 0.00139 0.00055
71 5PZ 0.00001 0.00000 0.00152 0.00232 0.00112
72 6D 0 0.00000 0.00000 0.00000 -0.00002 0.00001
73 6D+1 0.00000 0.00000 0.00033 0.00052 0.00023
74 6D-1 0.00000 0.00000 0.00019 0.00030 0.00013
75 6D+2 0.00000 0.00000 0.00010 0.00017 0.00005
76 6D-2 0.00000 0.00000 0.00017 0.00029 0.00009
66 67 68 69 70
66 4PX 0.00008
67 4PY 0.00004 0.00003
68 4PZ 0.00005 0.00003 0.00006
69 5PX 0.00010 0.00004 0.00004 0.00016
70 5PY 0.00004 0.00005 0.00002 0.00006 0.00010
71 5PZ 0.00007 0.00004 0.00009 0.00005 0.00003
72 6D 0 0.00000 0.00000 0.00001 -0.00001 -0.00001
73 6D+1 0.00002 0.00001 0.00001 0.00003 0.00001
74 6D-1 0.00001 0.00001 0.00001 0.00001 0.00001
75 6D+2 0.00001 0.00000 0.00000 0.00002 0.00000
76 6D-2 0.00001 0.00001 0.00000 0.00002 0.00002
71 72 73 74 75
71 5PZ 0.00014
72 6D 0 0.00001 0.00000
73 6D+1 0.00002 0.00000 0.00000
74 6D-1 0.00001 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76
76 6D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16223
2 2S -0.15760 2.11408
3 3S -0.00293 -0.04372 0.59621
4 4S -0.00359 0.06486 0.04698 0.01559
5 5S 0.00160 -0.04326 0.32277 0.02726 0.29509
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00007 0.00658 0.00016 -0.00003
36 2S 0.00006 -0.00202 0.02158 0.00083 -0.00530
37 3S 0.00000 0.00002 -0.00283 -0.00058 -0.01718
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 4PY 0.00000 -0.00001 0.00052 0.00002 0.00004
40 4PZ 0.00000 -0.00001 0.00035 0.00002 0.00012
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PY 0.00001 -0.00036 0.00257 0.00020 0.00014
43 5PZ 0.00001 -0.00031 0.00205 0.00020 0.00097
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 6D-1 0.00000 -0.00003 0.00016 0.00002 0.00002
47 6D+2 0.00000 -0.00001 0.00007 0.00001 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 3 H 1S 0.00000 -0.00007 0.00658 0.00016 -0.00003
50 2S 0.00006 -0.00202 0.02158 0.00083 -0.00530
51 3S 0.00000 0.00002 -0.00283 -0.00058 -0.01718
52 4PX 0.00000 -0.00001 0.00039 0.00002 0.00003
53 4PY 0.00000 0.00000 0.00013 0.00001 0.00001
54 4PZ 0.00000 -0.00001 0.00035 0.00002 0.00012
55 5PX 0.00001 -0.00027 0.00193 0.00015 0.00011
56 5PY 0.00000 -0.00009 0.00064 0.00005 0.00004
57 5PZ 0.00001 -0.00031 0.00205 0.00020 0.00097
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 6D+1 0.00000 -0.00002 0.00012 0.00001 0.00001
60 6D-1 0.00000 -0.00001 0.00004 0.00000 0.00000
61 6D+2 0.00000 0.00000 0.00002 0.00000 0.00000
62 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
63 4 H 1S 0.00000 -0.00007 0.00658 0.00016 -0.00003
64 2S 0.00006 -0.00202 0.02158 0.00083 -0.00530
65 3S 0.00000 0.00002 -0.00283 -0.00058 -0.01718
66 4PX 0.00000 -0.00001 0.00039 0.00002 0.00003
67 4PY 0.00000 0.00000 0.00013 0.00001 0.00001
68 4PZ 0.00000 -0.00001 0.00035 0.00002 0.00012
69 5PX 0.00001 -0.00027 0.00193 0.00015 0.00011
70 5PY 0.00000 -0.00009 0.00064 0.00005 0.00004
71 5PZ 0.00001 -0.00031 0.00205 0.00020 0.00097
72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+1 0.00000 -0.00002 0.00012 0.00001 0.00001
74 6D-1 0.00000 -0.00001 0.00004 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00002 0.00000 0.00000
76 6D-2 0.00000 -0.00001 0.00006 0.00001 0.00000
6 7 8 9 10
6 6PX 1.89833
7 6PY 0.00000 1.89833
8 6PZ 0.00000 0.00000 1.92576
9 7PX -0.01905 0.00000 0.00000 0.25687
10 7PY 0.00000 -0.01905 0.00000 0.00000 0.25687
11 7PZ 0.00000 0.00000 -0.02606 0.00000 0.00000
12 8PX 0.05737 0.00000 0.00000 0.04915 0.00000
13 8PY 0.00000 0.05737 0.00000 0.00000 0.04915
14 8PZ 0.00000 0.00000 0.04642 0.00000 0.00000
15 9PX -0.00258 0.00000 0.00000 0.07110 0.00000
16 9PY 0.00000 -0.00258 0.00000 0.00000 0.07110
17 9PZ 0.00000 0.00000 -0.00715 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00000 -0.00017 -0.00006 0.00000 0.02720
36 2S 0.00000 -0.00263 -0.00107 0.00000 0.07594
37 3S 0.00000 -0.00109 -0.00035 0.00000 0.03295
38 4PX 0.00000 0.00000 0.00000 0.00019 0.00000
39 4PY 0.00000 -0.00002 -0.00001 0.00000 0.00059
40 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00061
41 5PX -0.00003 0.00000 0.00000 0.00170 0.00000
42 5PY 0.00000 0.00001 -0.00013 0.00000 0.00037
43 5PZ 0.00000 -0.00009 0.00001 0.00000 0.00191
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003
45 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
46 6D-1 0.00000 -0.00003 -0.00001 0.00000 0.00008
47 6D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
48 6D-2 0.00000 0.00000 0.00000 0.00013 0.00000
49 3 H 1S -0.00013 -0.00004 -0.00006 0.02040 0.00680
50 2S -0.00197 -0.00066 -0.00107 0.05696 0.01899
51 3S -0.00082 -0.00027 -0.00035 0.02471 0.00824
52 4PX -0.00001 0.00000 -0.00001 0.00022 0.00027
53 4PY 0.00000 0.00000 0.00000 0.00027 0.00001
54 4PZ -0.00001 0.00000 0.00000 0.00046 0.00015
55 5PX 0.00002 -0.00002 -0.00009 0.00000 0.00070
56 5PY -0.00002 0.00000 -0.00003 0.00070 0.00066
57 5PZ -0.00007 -0.00002 0.00001 0.00143 0.00048
58 6D 0 0.00000 0.00000 0.00000 0.00002 0.00001
59 6D+1 -0.00001 -0.00001 -0.00001 0.00002 0.00005
60 6D-1 -0.00001 0.00000 0.00000 0.00005 0.00001
61 6D+2 0.00000 0.00000 0.00000 0.00002 0.00007
62 6D-2 -0.00001 0.00000 -0.00001 0.00001 0.00002
63 4 H 1S -0.00013 -0.00004 -0.00006 0.02040 0.00680
64 2S -0.00197 -0.00066 -0.00107 0.05696 0.01899
65 3S -0.00082 -0.00027 -0.00035 0.02471 0.00824
66 4PX -0.00001 0.00000 -0.00001 0.00022 0.00027
67 4PY 0.00000 0.00000 0.00000 0.00027 0.00001
68 4PZ -0.00001 0.00000 0.00000 0.00046 0.00015
69 5PX 0.00002 -0.00002 -0.00009 0.00000 0.00070
70 5PY -0.00002 0.00000 -0.00003 0.00070 0.00066
71 5PZ -0.00007 -0.00002 0.00001 0.00143 0.00048
72 6D 0 0.00000 0.00000 0.00000 0.00002 0.00001
73 6D+1 -0.00001 -0.00001 -0.00001 0.00002 0.00005
74 6D-1 -0.00001 0.00000 0.00000 0.00005 0.00001
75 6D+2 0.00000 0.00000 0.00000 0.00002 0.00007
76 6D-2 -0.00001 0.00000 -0.00001 0.00001 0.00002
11 12 13 14 15
11 7PZ 0.35846
12 8PX 0.00000 0.03147
13 8PY 0.00000 0.00000 0.03147
14 8PZ 0.07720 0.00000 0.00000 0.04517
15 9PX 0.00000 0.00839 0.00000 0.00000 0.03931
16 9PY 0.00000 0.00000 0.00839 0.00000 0.00000
17 9PZ 0.19158 0.00000 0.00000 0.02513 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.00892 0.00000 0.00205 0.00077 0.00000
36 2S 0.02831 0.00000 0.00925 0.00393 0.00000
37 3S 0.01036 0.00000 0.00353 0.00125 0.00000
38 4PX 0.00000 0.00001 0.00000 0.00000 0.00007
39 4PY 0.00056 0.00000 0.00012 0.00010 0.00000
40 4PZ 0.00000 0.00000 0.00009 -0.00001 0.00000
41 5PX 0.00000 0.00021 0.00000 0.00000 0.00073
42 5PY 0.00243 0.00000 0.00013 0.00055 0.00000
43 5PZ 0.00030 0.00000 0.00038 -0.00002 0.00000
44 6D 0 0.00012 0.00000 0.00000 0.00002 0.00000
45 6D+1 0.00000 0.00001 0.00000 0.00000 0.00001
46 6D-1 0.00000 0.00000 0.00003 0.00002 0.00000
47 6D+2 0.00013 0.00000 -0.00001 0.00005 0.00000
48 6D-2 0.00000 0.00002 0.00000 0.00000 0.00002
49 3 H 1S 0.00892 0.00154 0.00051 0.00077 0.00800
50 2S 0.02831 0.00694 0.00231 0.00393 0.02537
51 3S 0.01036 0.00265 0.00088 0.00125 0.01588
52 4PX 0.00042 0.00005 0.00004 0.00007 -0.00003
53 4PY 0.00014 0.00004 0.00000 0.00002 0.00004
54 4PZ 0.00000 0.00007 0.00002 -0.00001 0.00007
55 5PX 0.00183 0.00000 0.00014 0.00041 0.00000
56 5PY 0.00061 0.00014 0.00005 0.00014 0.00014
57 5PZ 0.00030 0.00028 0.00009 -0.00002 0.00029
58 6D 0 0.00012 0.00000 0.00000 0.00002 0.00000
59 6D+1 0.00000 0.00001 0.00001 0.00001 0.00000
60 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
61 6D+2 0.00003 0.00000 0.00002 0.00001 0.00001
62 6D-2 0.00009 0.00000 0.00000 0.00004 0.00000
63 4 H 1S 0.00892 0.00154 0.00051 0.00077 0.00800
64 2S 0.02831 0.00694 0.00231 0.00393 0.02537
65 3S 0.01036 0.00265 0.00088 0.00125 0.01588
66 4PX 0.00042 0.00005 0.00004 0.00007 -0.00003
67 4PY 0.00014 0.00004 0.00000 0.00002 0.00004
68 4PZ 0.00000 0.00007 0.00002 -0.00001 0.00007
69 5PX 0.00183 0.00000 0.00014 0.00041 0.00000
70 5PY 0.00061 0.00014 0.00005 0.00014 0.00014
71 5PZ 0.00030 0.00028 0.00009 -0.00002 0.00029
72 6D 0 0.00012 0.00000 0.00000 0.00002 0.00000
73 6D+1 0.00000 0.00001 0.00001 0.00001 0.00000
74 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
75 6D+2 0.00003 0.00000 0.00002 0.00001 0.00001
76 6D-2 0.00009 0.00000 0.00000 0.00004 0.00000
16 17 18 19 20
16 9PY 0.03931
17 9PZ 0.00000 0.20793
18 10D 0 0.00000 0.00000 0.00004
19 10D+1 0.00000 0.00000 0.00000 0.00703
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00703
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00395 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00395
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 H 1S 0.01067 0.00585 -0.00001 0.00000 0.00582
36 2S 0.03382 0.02165 -0.00003 0.00000 0.01147
37 3S 0.02117 0.01239 -0.00001 0.00000 0.00287
38 4PX 0.00000 0.00000 0.00000 0.00004 0.00000
39 4PY -0.00001 0.00014 0.00000 0.00000 0.00008
40 4PZ 0.00009 0.00006 0.00000 0.00000 -0.00003
41 5PX 0.00000 0.00000 0.00000 0.00027 0.00000
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74 6D-1 0.00000 0.00000 0.00000 0.00000
75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76
76 6D-2 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.92595 0.96297 0.96297 0.00000
3 3S 1.01247 0.50624 0.50624 0.00000
4 4S 0.15374 0.07687 0.07687 0.00000
5 5S 0.53981 0.26990 0.26990 0.00000
6 6PX 1.92796 0.96398 0.96398 0.00000
7 6PY 1.92796 0.96398 0.96398 0.00000
8 6PZ 1.93407 0.96704 0.96704 0.00000
9 7PX 0.57070 0.28535 0.28535 0.00000
10 7PY 0.57070 0.28535 0.28535 0.00000
11 7PZ 0.75458 0.37729 0.37729 0.00000
12 8PX 0.17014 0.08507 0.08507 0.00000
13 8PY 0.17014 0.08507 0.08507 0.00000
14 8PZ 0.21391 0.10696 0.10696 0.00000
15 9PX 0.21660 0.10830 0.10830 0.00000
16 9PY 0.21660 0.10830 0.10830 0.00000
17 9PZ 0.54238 0.27119 0.27119 0.00000
18 10D 0 0.00001 0.00001 0.00001 0.00000
19 10D+1 0.04159 0.02080 0.02080 0.00000
20 10D-1 0.04159 0.02080 0.02080 0.00000
21 10D+2 0.02368 0.01184 0.01184 0.00000
22 10D-2 0.02368 0.01184 0.01184 0.00000
23 11D 0 0.00007 0.00003 0.00003 0.00000
24 11D+1 0.02331 0.01166 0.01166 0.00000
25 11D-1 0.02331 0.01166 0.01166 0.00000
26 11D+2 0.01336 0.00668 0.00668 0.00000
27 11D-2 0.01336 0.00668 0.00668 0.00000
28 12F 0 0.00218 0.00109 0.00109 0.00000
29 12F+1 0.00043 0.00022 0.00022 0.00000
30 12F-1 0.00043 0.00022 0.00022 0.00000
31 12F+2 0.00494 0.00247 0.00247 0.00000
32 12F-2 0.00494 0.00247 0.00247 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00204 0.00102 0.00102 0.00000
35 2 H 1S 0.23813 0.11906 0.11906 0.00000
36 2S 0.52457 0.26229 0.26229 0.00000
37 3S 0.18960 0.09480 0.09480 0.00000
38 4PX 0.00036 0.00018 0.00018 0.00000
39 4PY 0.00277 0.00138 0.00138 0.00000
40 4PZ 0.00170 0.00085 0.00085 0.00000
41 5PX 0.00368 0.00184 0.00184 0.00000
42 5PY 0.00891 0.00445 0.00445 0.00000
43 5PZ 0.00700 0.00350 0.00350 0.00000
44 6D 0 0.00024 0.00012 0.00012 0.00000
45 6D+1 0.00004 0.00002 0.00002 0.00000
46 6D-1 0.00029 0.00014 0.00014 0.00000
47 6D+2 0.00027 0.00014 0.00014 0.00000
48 6D-2 0.00023 0.00012 0.00012 0.00000
49 3 H 1S 0.23813 0.11906 0.11906 0.00000
50 2S 0.52457 0.26229 0.26229 0.00000
51 3S 0.18960 0.09480 0.09480 0.00000
52 4PX 0.00217 0.00108 0.00108 0.00000
53 4PY 0.00096 0.00048 0.00048 0.00000
54 4PZ 0.00170 0.00085 0.00085 0.00000
55 5PX 0.00760 0.00380 0.00380 0.00000
56 5PY 0.00499 0.00249 0.00249 0.00000
57 5PZ 0.00700 0.00350 0.00350 0.00000
58 6D 0 0.00024 0.00012 0.00012 0.00000
59 6D+1 0.00023 0.00011 0.00011 0.00000
60 6D-1 0.00011 0.00005 0.00005 0.00000
61 6D+2 0.00024 0.00012 0.00012 0.00000
62 6D-2 0.00026 0.00013 0.00013 0.00000
63 4 H 1S 0.23813 0.11906 0.11906 0.00000
64 2S 0.52457 0.26229 0.26229 0.00000
65 3S 0.18960 0.09480 0.09480 0.00000
66 4PX 0.00217 0.00108 0.00108 0.00000
67 4PY 0.00096 0.00048 0.00048 0.00000
68 4PZ 0.00170 0.00085 0.00085 0.00000
69 5PX 0.00760 0.00380 0.00380 0.00000
70 5PY 0.00499 0.00249 0.00249 0.00000
71 5PZ 0.00700 0.00350 0.00350 0.00000
72 6D 0 0.00024 0.00012 0.00012 0.00000
73 6D+1 0.00023 0.00011 0.00011 0.00000
74 6D-1 0.00011 0.00005 0.00005 0.00000
75 6D+2 0.00024 0.00012 0.00012 0.00000
76 6D-2 0.00026 0.00013 0.00013 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 P 13.937359 0.376429 0.376429 0.376429
2 H 0.376429 0.633898 -0.016271 -0.016271
3 H 0.376429 -0.016271 0.633898 -0.016271
4 H 0.376429 -0.016271 -0.016271 0.633898
Atomic-Atomic Spin Densities.
1 2 3 4
1 P 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 P -0.066646 0.000000
2 H 0.022215 0.000000
3 H 0.022215 0.000000
4 H 0.022215 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 55.5077
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.6614 Tot= 0.6614
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.8767 YY= -14.8767 ZZ= -17.2033
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.7755 YY= 0.7755 ZZ= -1.5511
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.1767 ZZZ= -1.6322 XYY= 0.0000
XXY= 0.1767 XXZ= -0.1670 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1670 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -31.4076 YYYY= -31.4076 ZZZZ= -36.0557 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5714 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -10.4692 XXZZ= -10.7745 YYZZ= -10.7745
XXYZ= 0.5714 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.751352843320D+01 E-N=-8.507273978946D+02 KE= 3.424433623681D+02
Symmetry A' KE= 3.108745934077D+02
Symmetry A" KE= 3.156876896047D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -79.945285 106.213659
2 (A1)--O -7.488469 15.857869
3 (E)--O -5.381836 14.766312
4 (E)--O -5.381836 14.766312
5 (A1)--O -5.380926 14.789601
6 (A1)--O -0.853621 1.454795
7 (E)--O -0.519093 1.018073
8 (E)--O -0.519093 1.018073
9 (A1)--O -0.388514 1.336988
10 (A1)--V 0.137723 0.580277
11 (E)--V 0.152709 0.673151
12 (E)--V 0.152709 0.673151
13 (E)--V 0.300327 0.571884
14 (E)--V 0.300327 0.571884
15 (A1)--V 0.390857 0.976260
16 (E)--V 0.417712 0.794397
17 (E)--V 0.417712 0.794397
18 (A1)--V 0.421392 0.873100
19 (E)--V 0.498674 1.351183
20 (E)--V 0.498674 1.351183
21 (A1)--V 0.573085 1.841445
22 (A1)--V 0.640920 1.162553
23 (E)--V 0.774621 1.168823
24 (E)--V 0.774621 1.168823
25 (A2)--V 0.938467 1.160718
26 (E)--V 0.984336 1.205353
27 (E)--V 0.984336 1.205353
28 (E)--V 1.116743 1.504861
29 (E)--V 1.116743 1.504861
30 (A1)--V 1.243892 1.659082
31 (E)--V 1.325207 1.943478
32 (E)--V 1.325207 1.943478
33 (A1)--V 1.450123 2.521177
34 (E)--V 1.510539 2.574939
35 (E)--V 1.510539 2.574939
36 (A1)--V 1.557636 2.474515
37 (A1)--V 1.592534 2.317287
38 (E)--V 1.789834 2.697560
39 (E)--V 1.789834 2.697560
40 (A2)--V 1.812652 2.265009
41 (E)--V 1.904442 2.664316
42 (E)--V 1.904442 2.664316
43 (A1)--V 1.966898 3.069182
44 (E)--V 1.995860 3.488016
45 (E)--V 1.995860 3.488016
46 (A1)--V 2.360116 7.405267
47 (E)--V 2.676314 5.916311
48 (E)--V 2.676314 5.916311
49 (A1)--V 2.909357 4.496176
50 (E)--V 2.995381 5.188462
51 (E)--V 2.995381 5.188462
52 (E)--V 3.476886 3.761310
53 (E)--V 3.476886 3.761310
54 (A2)--V 3.497042 3.836976
55 (E)--V 3.544163 4.038045
56 (E)--V 3.544163 4.038045
57 (A1)--V 3.774361 4.081664
58 (E)--V 3.863149 4.370121
59 (E)--V 3.863149 4.370121
60 (A1)--V 3.910968 6.444835
61 (A2)--V 3.918410 4.338510
62 (E)--V 4.025233 4.586434
63 (E)--V 4.025233 4.586434
64 (A1)--V 4.037154 5.152161
65 (A2)--V 4.222553 4.673687
66 (E)--V 4.255305 4.724910
67 (E)--V 4.255305 4.724910
68 (A1)--V 4.461203 6.055373
69 (E)--V 4.516632 5.225112
70 (E)--V 4.516632 5.225112
71 (A1)--V 4.559229 5.233852
72 (E)--V 4.580825 5.094031
73 (E)--V 4.580825 5.094031
74 (E)--V 5.056566 5.843874
75 (E)--V 5.056566 5.843874
76 (A1)--V 6.191997 9.565262
Total kinetic energy from orbitals= 3.424433623681D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 21:08:16 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H3P1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,
1\P\X,1,1.\H,1,1.42205572,2,122.9486097\H,1,1.42205572,2,122.9486097,3
,120.,0\H,1,1.42205572,2,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.
01\State=1-A1\HF=-342.4871626\MP2=-342.7011555\MP3=-342.7255518\PUHF=-
342.4871626\PMP2-0=-342.7011555\MP4SDQ=-342.7285877\CCSD=-342.7286827\
CCSD(T)=-342.7363483\RMSD=1.865e-09\PG=C03V [C3(P1),3SGV(H1)]\\@
DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN,
AND FINDING OUT IT'S THE TITANIC.
Job cpu time: 0 days 0 hours 0 minutes 46.9 seconds.
File lengths (MBytes): RWF= 171 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 21:08:16 2019.
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