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376a7d1e9b
srDFT_G2/G09/Mixed_core/Molecules/vtz/HOCl.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +02:00

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Entering Gaussian System, Link 0=g09
Input=HOCl.inp
Output=HOCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192862.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192863.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 03:48:34 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 OH
Cl 1 OCl 2 HOCl
Variables:
OH 0.96805
OCl 1.70746
HOCl 102.46612
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 35
AtmWgt= 15.9949146 1.0078250 34.9688527
NucSpn= 0 1 3
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 -8.1650000
NMagM= 0.0000000 2.7928460 0.8218740
AtZNuc= 8.0000000 1.0000000 17.0000000
Leave Link 101 at Wed Mar 27 03:48:35 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 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.968046
3 17 0 1.667202 0.000000 -0.368576
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.968046 0.000000
3 Cl 1.707457 2.136849 0.000000
Stoichiometry ClHO
Framework group CS[SG(ClHO)]
Deg. of freedom 3
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.036355 1.108377 0.000000
2 1 0 -0.908869 1.317342 0.000000
3 17 0 0.036355 -0.599080 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580
Leave Link 202 at Wed Mar 27 03:48:35 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: 16 primitive shells out of 94 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O1 Shell 2 S 6 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.068700529445 2.094529639633 0.000000000000
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 10 F 1 bf 24 - 30 0.068700529445 2.094529639633 0.000000000000
0.1428000000D+01 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 -1.717513236135 2.489415791853 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 -1.717513236135 2.489415791853 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 -1.717513236135 2.489415791853 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 -1.717513236135 2.489415791853 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 -1.717513236135 2.489415791853 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 -1.717513236135 2.489415791853 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom Cl3 Shell 17 S 11 bf 45 - 45 0.068700529445 -1.132097229936 0.000000000000
0.4561000000D+06 0.4932294768D-04
0.6833000000D+05 0.3832079673D-03
0.1555000000D+05 0.2009478156D-02
0.4405000000D+04 0.8389501239D-02
0.1439000000D+04 0.2948439505D-01
0.5204000000D+03 0.8787599479D-01
0.2031000000D+03 0.2115897588D+00
0.8396000000D+02 0.3656115543D+00
0.3620000000D+02 0.3412463497D+00
0.1583000000D+02 0.1021625703D+00
0.6334000000D+01 0.2142499488D-02
Atom Cl3 Shell 18 S 9 bf 46 - 46 0.068700529445 -1.132097229936 0.000000000000
0.4405000000D+04 -0.2217479249D-05
0.1439000000D+04 -0.1711897081D-03
0.5204000000D+03 -0.1279228461D-02
0.2031000000D+03 -0.9329562653D-02
0.8396000000D+02 -0.3989100624D-01
0.3620000000D+02 -0.1055360847D+00
0.1583000000D+02 0.9362024461D-02
0.6334000000D+01 0.5105111402D+00
0.2694000000D+01 0.5731507365D+00
Atom Cl3 Shell 19 S 8 bf 47 - 47 0.068700529445 -1.132097229936 0.000000000000
0.1439000000D+04 0.4039492452D-05
0.2031000000D+03 0.2124817652D-03
0.8396000000D+02 0.8594844525D-03
0.3620000000D+02 0.4632481592D-02
0.1583000000D+02 0.4473434898D-03
0.6334000000D+01 -0.7384382448D-01
0.2694000000D+01 -0.3622719942D+00
0.4313000000D+00 0.1166203372D+01
Atom Cl3 Shell 20 S 1 bf 48 - 48 0.068700529445 -1.132097229936 0.000000000000
0.9768000000D+00 0.1000000000D+01
Atom Cl3 Shell 21 S 1 bf 49 - 49 0.068700529445 -1.132097229936 0.000000000000
0.1625000000D+00 0.1000000000D+01
Atom Cl3 Shell 22 P 6 bf 50 - 52 0.068700529445 -1.132097229936 0.000000000000
0.6633000000D+03 0.2472064025D-02
0.1568000000D+03 0.1975502338D-01
0.4998000000D+02 0.9099173548D-01
0.1842000000D+02 0.2631878341D+00
0.7240000000D+01 0.4490780732D+00
0.2922000000D+01 0.3601830723D+00
Atom Cl3 Shell 23 P 6 bf 53 - 55 0.068700529445 -1.132097229936 0.000000000000
0.1568000000D+03 0.3034278089D-04
0.4998000000D+02 -0.1224758259D-02
0.1842000000D+02 -0.6014297716D-02
0.7240000000D+01 -0.2764013227D-01
0.2922000000D+01 0.4351056122D-03
0.3818000000D+00 0.1003072725D+01
Atom Cl3 Shell 24 P 1 bf 56 - 58 0.068700529445 -1.132097229936 0.000000000000
0.1022000000D+01 0.1000000000D+01
Atom Cl3 Shell 25 P 1 bf 59 - 61 0.068700529445 -1.132097229936 0.000000000000
0.1301000000D+00 0.1000000000D+01
Atom Cl3 Shell 26 D 1 bf 62 - 66 0.068700529445 -1.132097229936 0.000000000000
0.1046000000D+01 0.1000000000D+01
Atom Cl3 Shell 27 D 1 bf 67 - 71 0.068700529445 -1.132097229936 0.000000000000
0.3440000000D+00 0.1000000000D+01
Atom Cl3 Shell 28 F 1 bf 72 - 78 0.068700529445 -1.132097229936 0.000000000000
0.7060000000D+00 0.1000000000D+01
There are 62 symmetry adapted cartesian basis functions of A' symmetry.
There are 27 symmetry adapted cartesian basis functions of A" symmetry.
There are 53 symmetry adapted basis functions of A' symmetry.
There are 25 symmetry adapted basis functions of A" symmetry.
78 basis functions, 163 primitive gaussians, 89 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 50.7323796550 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+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 03:48:35 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 78 RedAO= T EigKep= 4.57D-03 NBF= 53 25
NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 53 25
Leave Link 302 at Wed Mar 27 03:48:35 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 03:48:35 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 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= -534.523749083252
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
(A") (A') (A")
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A")
(A') (A') (A") (A') (A") (A') (A') (A') (A') (A")
(A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
(A') (A") (A') (A") (A') (A') (A") (A') (A') (A')
(A") (A') (A") (A") (A') (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A") (A") (A') (A')
(A") (A') (A') (A') (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Wed Mar 27 03:48:35 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=7314142.
IVT= 43525 IEndB= 43525 NGot= 33554432 MDV= 28661490
LenX= 28661490 LenY= 28653128
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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -534.840567590764
DIIS: error= 7.02D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.840567590764 IErMin= 1 ErrMin= 7.02D-02
ErrMax= 7.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 2.73D-01
IDIUse=3 WtCom= 2.98D-01 WtEn= 7.02D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.561 Goal= None Shift= 0.000
GapD= 0.561 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.03D-03 MaxDP=6.26D-02 OVMax= 1.05D-01
Cycle 2 Pass 1 IDiag 1:
E= -534.892501890273 Delta-E= -0.051934299509 Rises=F Damp=F
DIIS: error= 1.91D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.892501890273 IErMin= 2 ErrMin= 1.91D-02
ErrMax= 1.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-02 BMatP= 2.73D-01
IDIUse=3 WtCom= 8.09D-01 WtEn= 1.91D-01
Coeff-Com: 0.204D+00 0.796D+00
Coeff-En: 0.213D-01 0.979D+00
Coeff: 0.169D+00 0.831D+00
Gap= 0.591 Goal= None Shift= 0.000
RMSDP=1.57D-03 MaxDP=3.40D-02 DE=-5.19D-02 OVMax= 7.10D-02
Cycle 3 Pass 1 IDiag 1:
E= -534.912749022193 Delta-E= -0.020247131920 Rises=F Damp=F
DIIS: error= 8.20D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.912749022193 IErMin= 3 ErrMin= 8.20D-03
ErrMax= 8.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-03 BMatP= 4.00D-02
IDIUse=3 WtCom= 9.18D-01 WtEn= 8.20D-02
Coeff-Com: -0.206D-01 0.305D+00 0.715D+00
Coeff-En: 0.000D+00 0.772D-01 0.923D+00
Coeff: -0.189D-01 0.287D+00 0.732D+00
Gap= 0.539 Goal= None Shift= 0.000
RMSDP=5.42D-04 MaxDP=1.16D-02 DE=-2.02D-02 OVMax= 2.83D-02
Cycle 4 Pass 1 IDiag 1:
E= -534.918706876996 Delta-E= -0.005957854803 Rises=F Damp=F
DIIS: error= 1.03D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.918706876996 IErMin= 4 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-05 BMatP= 8.81D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
Coeff-Com: -0.325D-02-0.309D-01 0.182D-01 0.102D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.321D-02-0.305D-01 0.180D-01 0.102D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=6.99D-05 MaxDP=1.78D-03 DE=-5.96D-03 OVMax= 2.25D-03
Cycle 5 Pass 1 IDiag 1:
E= -534.918782360037 Delta-E= -0.000075483041 Rises=F Damp=F
DIIS: error= 2.44D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.918782360037 IErMin= 5 ErrMin= 2.44D-04
ErrMax= 2.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 7.79D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
Coeff-Com: 0.195D-02-0.240D-01-0.517D-01-0.414D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.194D-02-0.239D-01-0.516D-01-0.413D-01 0.111D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=3.27D-05 MaxDP=5.71D-04 DE=-7.55D-05 OVMax= 1.38D-03
Cycle 6 Pass 1 IDiag 1:
E= -534.918791933875 Delta-E= -0.000009573838 Rises=F Damp=F
DIIS: error= 7.18D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.918791933875 IErMin= 6 ErrMin= 7.18D-05
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 4.45D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01
Coeff: -0.278D-03 0.817D-02 0.145D-01-0.856D-01-0.267D+00 0.133D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=1.56D-05 MaxDP=2.73D-04 DE=-9.57D-06 OVMax= 6.83D-04
Cycle 7 Pass 1 IDiag 1:
E= -534.918793486650 Delta-E= -0.000001552775 Rises=F Damp=F
DIIS: error= 2.17D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.918793486650 IErMin= 7 ErrMin= 2.17D-05
ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 5.14D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00
Coeff-Com: 0.138D+01
Coeff: -0.563D-04-0.965D-03-0.774D-04 0.357D-01-0.384D-01-0.379D+00
Coeff: 0.138D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=5.48D-06 MaxDP=8.05D-05 DE=-1.55D-06 OVMax= 2.52D-04
Cycle 8 Pass 1 IDiag 1:
E= -534.918793642949 Delta-E= -0.000000156299 Rises=F Damp=F
DIIS: error= 8.85D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.918793642949 IErMin= 8 ErrMin= 8.85D-06
ErrMax= 8.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 4.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01
Coeff-Com: -0.194D+00 0.120D+01
Coeff: 0.726D-05-0.344D-03-0.571D-03 0.167D-02 0.183D-01-0.295D-01
Coeff: -0.194D+00 0.120D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=1.36D-06 MaxDP=1.87D-05 DE=-1.56D-07 OVMax= 8.37D-05
Cycle 9 Pass 1 IDiag 1:
E= -534.918793654964 Delta-E= -0.000000012015 Rises=F Damp=F
DIIS: error= 3.63D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -534.918793654964 IErMin= 9 ErrMin= 3.63D-06
ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 2.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01
Coeff-Com: -0.191D+00-0.281D+00 0.140D+01
Coeff: 0.109D-04 0.262D-03 0.158D-03-0.724D-02 0.168D-02 0.763D-01
Coeff: -0.191D+00-0.281D+00 0.140D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=7.57D-07 MaxDP=1.15D-05 DE=-1.20D-08 OVMax= 4.80D-05
Cycle 10 Pass 1 IDiag 1:
E= -534.918793657561 Delta-E= -0.000000002597 Rises=F Damp=F
DIIS: error= 1.33D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -534.918793657561 IErMin=10 ErrMin= 1.33D-06
ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 5.43D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01
Coeff-Com: 0.843D-01 0.958D-02-0.581D+00 0.151D+01
Coeff: -0.526D-05-0.462D-04 0.717D-05 0.247D-02-0.259D-02-0.233D-01
Coeff: 0.843D-01 0.958D-02-0.581D+00 0.151D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=2.69D-07 MaxDP=4.27D-06 DE=-2.60D-09 OVMax= 1.70D-05
Cycle 11 Pass 1 IDiag 1:
E= -534.918793657824 Delta-E= -0.000000000263 Rises=F Damp=F
DIIS: error= 2.51D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.918793657824 IErMin=11 ErrMin= 2.51D-07
ErrMax= 2.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 4.82D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04
Coeff-Com: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01
Coeff: 0.338D-06-0.922D-05-0.146D-04-0.663D-04 0.543D-03 0.101D-04
Coeff: -0.774D-02 0.251D-01 0.166D-01-0.356D+00 0.132D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=6.92D-08 MaxDP=1.06D-06 DE=-2.63D-10 OVMax= 4.08D-06
Cycle 12 Pass 1 IDiag 1:
E= -534.918793657839 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 5.14D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.918793657839 IErMin=12 ErrMin= 5.14D-08
ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-13 BMatP= 2.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02
Coeff-Com: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01
Coeff: 0.281D-06 0.472D-05 0.151D-05-0.140D-03 0.589D-04 0.140D-02
Coeff: -0.327D-02-0.675D-02 0.337D-01-0.936D-02-0.345D+00 0.133D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=1.26D-08 MaxDP=1.98D-07 DE=-1.48D-11 OVMax= 6.96D-07
Cycle 13 Pass 1 IDiag 1:
E= -534.918793657841 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 9.82D-09 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -534.918793657841 IErMin=13 ErrMin= 9.82D-09
ErrMax= 9.82D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-15 BMatP= 1.58D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03
Coeff-Com: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00
Coeff-Com: 0.135D+01
Coeff: -0.871D-07-0.121D-05-0.683D-07 0.461D-04-0.299D-04-0.447D-03
Coeff: 0.128D-02 0.123D-02-0.117D-01 0.191D-01 0.470D-01-0.405D+00
Coeff: 0.135D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=2.06D-09 MaxDP=3.34D-08 DE=-2.05D-12 OVMax= 1.13D-07
SCF Done: E(ROHF) = -534.918793658 A.U. after 13 cycles
NFock= 13 Conv=0.21D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.347548973430D+02 PE=-1.374737162023D+03 EE= 2.543310913674D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:48:37 2019, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.03D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 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 4.09D-04
Largest core mixing into a valence orbital is 1.41D-04
Largest valence mixing into a core orbital is 4.09D-04
Largest core mixing into a valence orbital is 1.41D-04
Range of M.O.s used for correlation: 7 78
NBasis= 78 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 72 NOA= 7 NOB= 7 NVA= 65 NVB= 65
Singles contribution to E2= -0.4377338919D-15
Leave Link 801 at Wed Mar 27 03:48:38 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 7 LenV= 33197955
LASXX= 611483 LTotXX= 611483 LenRXX= 611483
LTotAB= 646164 MaxLAS= 2018520 LenRXY= 2018520
NonZer= 2114784 LenScr= 3670016 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 6300019
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 7 LenV= 33197955
LASXX= 611483 LTotXX= 611483 LenRXX= 2018520
LTotAB= 526999 MaxLAS= 2018520 LenRXY= 526999
NonZer= 2114784 LenScr= 3670016 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 6215535
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1662862709D-01 E2= -0.5436404540D-01
alpha-beta T2 = 0.9633151378D-01 E2= -0.3300015302D+00
beta-beta T2 = 0.1662862709D-01 E2= -0.5436404540D-01
ANorm= 0.1062821136D+01
E2 = -0.4387296210D+00 EUMP2 = -0.53535752327887D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.53491879366D+03 E(PMP2)= -0.53535752328D+03
Leave Link 804 at Wed Mar 27 03:48:42 2019, MaxMem= 33554432 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=7272007.
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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.27286102D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0810482D-01 conv= 1.00D-05.
RLE energy= -0.4283081403
E3= -0.16611048D-01 EROMP3= -0.53537413433D+03
E4(SDQ)= -0.36150311D-02 ROMP4(SDQ)= -0.53537774936D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.42805457 E(Corr)= -535.34684823
NORM(A)= 0.10590638D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.8636596D-01 conv= 1.00D-05.
RLE energy= -0.4324591869
DE(Corr)= -0.44443977 E(CORR)= -535.36323343 Delta=-1.64D-02
NORM(A)= 0.10603504D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.7757213D-01 conv= 1.00D-05.
RLE energy= -0.4447943630
DE(Corr)= -0.44734334 E(CORR)= -535.36613700 Delta=-2.90D-03
NORM(A)= 0.10652366D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2125784D-01 conv= 1.00D-05.
RLE energy= -0.4584620372
DE(Corr)= -0.45161164 E(CORR)= -535.37040529 Delta=-4.27D-03
NORM(A)= 0.10727781D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0805278D-02 conv= 1.00D-05.
RLE energy= -0.4567511745
DE(Corr)= -0.45812223 E(CORR)= -535.37691589 Delta=-6.51D-03
NORM(A)= 0.10719386D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7700356D-02 conv= 1.00D-05.
RLE energy= -0.4577873305
DE(Corr)= -0.45729702 E(CORR)= -535.37609068 Delta= 8.25D-04
NORM(A)= 0.10726021D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7766330D-03 conv= 1.00D-05.
RLE energy= -0.4577783682
DE(Corr)= -0.45778343 E(CORR)= -535.37657708 Delta=-4.86D-04
NORM(A)= 0.10726140D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.2853774D-04 conv= 1.00D-05.
RLE energy= -0.4577827028
DE(Corr)= -0.45778427 E(CORR)= -535.37657793 Delta=-8.47D-07
NORM(A)= 0.10726158D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.2156888D-04 conv= 1.00D-05.
RLE energy= -0.4577815020
DE(Corr)= -0.45778032 E(CORR)= -535.37657397 Delta= 3.96D-06
NORM(A)= 0.10726169D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.4954487D-04 conv= 1.00D-05.
RLE energy= -0.4577821021
DE(Corr)= -0.45778137 E(CORR)= -535.37657503 Delta=-1.05D-06
NORM(A)= 0.10726176D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.4716724D-05 conv= 1.00D-05.
RLE energy= -0.4577818107
DE(Corr)= -0.45778157 E(CORR)= -535.37657523 Delta=-2.01D-07
NORM(A)= 0.10726180D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.2636490D-05 conv= 1.00D-05.
RLE energy= -0.4577821059
DE(Corr)= -0.45778201 E(CORR)= -535.37657567 Delta=-4.36D-07
NORM(A)= 0.10726182D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5050246D-05 conv= 1.00D-05.
RLE energy= -0.4577819779
DE(Corr)= -0.45778193 E(CORR)= -535.37657558 Delta= 8.19D-08
NORM(A)= 0.10726182D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.5857681D-06 conv= 1.00D-05.
RLE energy= -0.4577819864
DE(Corr)= -0.45778199 E(CORR)= -535.37657565 Delta=-6.45D-08
NORM(A)= 0.10726182D+01
CI/CC converged in 14 iterations to DelEn=-6.45D-08 Conv= 1.00D-07 ErrA1= 5.59D-06 Conv= 1.00D-05
Largest amplitude= 6.56D-02
Time for triples= 39.57 seconds.
T4(CCSD)= -0.18550093D-01
T5(CCSD)= 0.45699164D-03
CCSD(T)= -0.53539466875D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:51:36 2019, MaxMem= 33554432 cpu: 58.3
(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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
(A') (A') (A")
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A')
(A") (A') (A") (A') (A") (A') (A') (A') (A') (A")
(A') (A") (A') (A') (A") (A") (A') (A') (A') (A")
(A') (A") (A') (A") (A') (A') (A") (A') (A') (A')
(A") (A') (A") (A') (A") (A') (A') (A") (A') (A')
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
(A") (A') (A') (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290
Alpha occ. eigenvalues -- -8.07275 -1.40520 -1.06035 -0.71568 -0.60895
Alpha occ. eigenvalues -- -0.59749 -0.46795 -0.44443
Alpha virt. eigenvalues -- 0.09096 0.16731 0.47105 0.48545 0.48753
Alpha virt. eigenvalues -- 0.54518 0.57898 0.62142 0.63097 0.64231
Alpha virt. eigenvalues -- 0.65751 0.74567 0.81768 0.85857 0.91314
Alpha virt. eigenvalues -- 1.00554 1.10025 1.32332 1.52226 1.76380
Alpha virt. eigenvalues -- 1.90807 1.98376 2.12175 2.14113 2.22382
Alpha virt. eigenvalues -- 2.23252 2.24344 2.27550 2.29821 2.39154
Alpha virt. eigenvalues -- 2.39540 2.41424 2.44640 2.54038 2.54609
Alpha virt. eigenvalues -- 2.57199 2.77311 2.78702 2.90112 3.17338
Alpha virt. eigenvalues -- 3.50995 3.55235 3.76263 3.99316 4.01730
Alpha virt. eigenvalues -- 4.08056 4.30273 4.45441 4.57023 4.80863
Alpha virt. eigenvalues -- 4.98937 5.31392 5.65824 5.78905 5.81907
Alpha virt. eigenvalues -- 6.00904 6.84068 6.89006 6.93209 6.97600
Alpha virt. eigenvalues -- 7.05451 7.11073 7.35710 7.70685 11.29350
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.88890 -20.64068 -10.60881 -8.07594 -8.07290
1 1 O 1S 0.00000 0.97702 -0.00004 -0.00013 0.00002
2 2S 0.00000 -0.00822 0.00009 -0.00014 0.00013
3 3S 0.00000 0.04319 -0.00011 -0.00013 -0.00002
4 4S -0.00005 0.00209 0.00139 0.00323 0.00029
5 5PX 0.00000 -0.00157 0.00002 0.00004 0.00002
6 5PY 0.00000 -0.00125 -0.00003 -0.00007 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00124 -0.00009 -0.00018 -0.00005
9 6PY 0.00002 0.00083 -0.00057 -0.00083 0.00002
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00001 0.00002 -0.00035 -0.00071 -0.00005
12 7PY 0.00002 -0.00048 -0.00053 -0.00168 -0.00020
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00006 0.00000 0.00001 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00013 -0.00005 -0.00009 0.00001
18 8D-2 0.00000 -0.00001 0.00000 0.00000 -0.00001
19 9D 0 0.00001 0.00042 -0.00026 -0.00052 -0.00004
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00001 -0.00013 -0.00021 -0.00035 0.00000
23 9D-2 0.00000 0.00015 0.00000 -0.00004 -0.00010
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.00006 0.00001 0.00003 -0.00001
26 10F-1 0.00000 -0.00001 0.00002 -0.00004 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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O O O O O
Eigenvalues -- -8.07275 -1.40520 -1.06035 -0.71568 -0.60895
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9 6PY 0.00000 -0.03892 -0.09626 -0.09230 0.00000
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12 7PY 0.00000 -0.01027 -0.03537 -0.03917 0.00000
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O O O V V
Eigenvalues -- -0.59749 -0.46795 -0.44443 0.09096 0.16731
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12 7PY -0.20938 -0.05490 0.00000 -0.32500 -0.60815
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78 12F-3 -0.01109 -0.00152 0.00000 -0.00146 0.00317
16 17 18 19 20
V V V V V
Eigenvalues -- 0.47105 0.48545 0.48753 0.54518 0.57898
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2 2S 0.06862 0.00398 0.00000 -0.14521 0.04828
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6 5PY -0.09218 -0.04573 0.00000 0.03427 0.01529
7 5PZ 0.00000 0.00000 -0.02523 0.00000 0.00000
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12 7PY 0.20496 0.29516 0.00000 -0.32979 0.12561
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V V V V V
Eigenvalues -- 0.62142 0.63097 0.64231 0.65751 0.74567
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30 10F-3 0.00718 0.00000 0.00638 0.00000 -0.00464
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32 2S -0.41520 0.00000 -0.70433 0.00000 1.78004
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45 3 Cl 1S 0.02676 0.00000 -0.02816 0.00000 0.00267
46 2S 0.05333 0.00000 -0.06087 0.00000 -0.01665
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49 5S -0.60618 0.00000 0.24854 0.00000 0.98340
50 6PX -0.01982 0.00000 0.00491 0.00000 -0.02211
51 6PY -0.01070 0.00000 -0.00596 0.00000 -0.01132
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54 7PY 0.02198 0.00000 -0.21265 0.00000 0.58003
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56 8PX 0.01615 0.00000 -0.00988 0.00000 0.03179
57 8PY 0.01721 0.00000 0.03252 0.00000 -0.05836
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60 9PY -0.16505 0.00000 -0.11728 0.00000 0.30498
61 9PZ 0.00000 0.03903 0.00000 0.13817 0.00000
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65 10D+2 0.01444 0.00000 -0.01676 0.00000 -0.07930
66 10D-2 -0.11872 0.00000 -0.04880 0.00000 -0.03930
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69 11D-1 0.00000 -0.04207 0.00000 0.74854 0.00000
70 11D+2 0.19754 0.00000 0.01833 0.00000 -0.68397
71 11D-2 -0.51918 0.00000 -0.17891 0.00000 -0.37869
72 12F 0 0.00000 0.00303 0.00000 0.00585 0.00000
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74 12F-1 0.00099 0.00000 0.01373 0.00000 -0.02675
75 12F+2 0.00000 -0.00110 0.00000 0.00776 0.00000
76 12F-2 0.00000 0.01307 0.00000 -0.00085 0.00000
77 12F+3 -0.00343 0.00000 -0.01408 0.00000 0.02928
78 12F-3 0.01857 0.00000 0.01624 0.00000 -0.01376
26 27 28 29 30
V V V V V
Eigenvalues -- 0.81768 0.85857 0.91314 1.00554 1.10025
1 1 O 1S 0.00000 0.03406 0.00000 -0.03420 -0.01499
2 2S 0.00000 -0.12380 0.00000 0.29510 0.11604
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4 4S 0.00000 1.67104 0.00000 -1.13624 1.46899
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6 5PY 0.00000 -0.17571 0.00000 -0.17511 -0.06103
7 5PZ -0.18910 0.00000 -0.05752 0.00000 0.00000
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9 6PY 0.00000 -0.44094 0.00000 -0.52588 -0.14194
10 6PZ -0.64149 0.00000 -0.25596 0.00000 0.00000
11 7PX 0.00000 -1.90821 0.00000 1.20826 -0.75202
12 7PY 0.00000 1.88687 0.00000 -0.31778 0.68803
13 7PZ 0.92925 0.00000 1.29221 0.00000 0.00000
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15 8D+1 -0.00461 0.00000 0.02447 0.00000 0.00000
16 8D-1 0.00906 0.00000 -0.00039 0.00000 0.00000
17 8D+2 0.00000 -0.03379 0.00000 0.00874 0.00591
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20 9D+1 -0.00960 0.00000 -0.01134 0.00000 0.00000
21 9D-1 0.06122 0.00000 0.06530 0.00000 0.00000
22 9D+2 0.00000 0.29066 0.00000 -0.11922 0.05284
23 9D-2 0.00000 -0.13371 0.00000 0.09915 -0.07432
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27 10F+2 0.00112 0.00000 0.01240 0.00000 0.00000
28 10F-2 0.00026 0.00000 -0.00749 0.00000 0.00000
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30 10F-3 0.00000 0.00743 0.00000 -0.01153 0.01539
31 2 H 1S 0.00000 0.01297 0.00000 0.01361 0.01860
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33 3S 0.00000 -1.35946 0.00000 0.35130 0.12448
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35 4PY 0.00000 0.00400 0.00000 -0.04638 0.06525
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41 6D+1 -0.00447 0.00000 -0.04092 0.00000 0.00000
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44 6D-2 0.00000 0.02997 0.00000 -0.02651 -0.01451
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46 2S 0.00000 -0.12634 0.00000 0.11222 0.12367
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48 4S 0.00000 -0.09930 0.00000 0.01473 0.04065
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50 6PX 0.00000 -0.01107 0.00000 0.00928 -0.01373
51 6PY 0.00000 0.03455 0.00000 0.04188 0.02709
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54 7PY 0.00000 0.18677 0.00000 0.18165 0.31133
55 7PZ 0.16365 0.00000 -0.00835 0.00000 0.00000
56 8PX 0.00000 0.00188 0.00000 -0.02172 0.04309
57 8PY 0.00000 -0.09446 0.00000 -0.09040 -0.07997
58 8PZ 0.02335 0.00000 0.00622 0.00000 0.00000
59 9PX 0.00000 -0.02184 0.00000 -0.26842 0.43802
60 9PY 0.00000 0.90196 0.00000 -0.57710 -0.68170
61 9PZ -0.46362 0.00000 -0.27533 0.00000 0.00000
62 10D 0 0.00000 -0.01726 0.00000 0.08871 0.08683
63 10D+1 0.03452 0.00000 -0.06900 0.00000 0.00000
64 10D-1 -0.05629 0.00000 -0.03378 0.00000 0.00000
65 10D+2 0.00000 0.05712 0.00000 0.13887 0.08675
66 10D-2 0.00000 0.01317 0.00000 -0.08279 0.14014
67 11D 0 0.00000 -0.27710 0.00000 0.36501 0.29563
68 11D+1 0.12333 0.00000 -0.19362 0.00000 0.00000
69 11D-1 -0.37922 0.00000 -0.34053 0.00000 0.00000
70 11D+2 0.00000 -0.08386 0.00000 0.59044 0.34878
71 11D-2 0.00000 0.19490 0.00000 -0.36849 0.44743
72 12F 0 0.01471 0.00000 0.01878 0.00000 0.00000
73 12F+1 0.00000 -0.00454 0.00000 -0.00459 0.01770
74 12F-1 0.00000 -0.03367 0.00000 -0.04309 -0.03278
75 12F+2 0.02349 0.00000 0.01056 0.00000 0.00000
76 12F-2 -0.01013 0.00000 0.03093 0.00000 0.00000
77 12F+3 0.00000 -0.01563 0.00000 -0.01122 0.03895
78 12F-3 0.00000 -0.05816 0.00000 -0.05259 -0.00787
31 32 33 34 35
V V V V V
Eigenvalues -- 1.32332 1.52226 1.76380 1.90807 1.98376
1 1 O 1S 0.00928 0.01306 0.00000 -0.01127 0.00000
2 2S -0.87509 -0.79377 0.00000 -0.27905 0.00000
3 3S -0.24387 -0.21009 0.00000 -0.03707 0.00000
4 4S 5.58883 -0.56762 0.00000 -1.18712 0.00000
5 5PX -0.07199 0.18382 0.00000 0.07438 0.00000
6 5PY -0.02470 -0.03448 0.00000 0.01231 0.00000
7 5PZ 0.00000 0.00000 0.06608 0.00000 0.00845
8 6PX -1.07246 0.62383 0.00000 0.42389 0.00000
9 6PY 0.24116 -0.09376 0.00000 -0.09219 0.00000
10 6PZ 0.00000 0.00000 0.07465 0.00000 -0.01951
11 7PX -1.03914 0.19940 0.00000 0.58480 0.00000
12 7PY -1.09062 -0.36951 0.00000 -0.64030 0.00000
13 7PZ 0.00000 0.00000 -0.24786 0.00000 -0.50579
14 8D 0 0.00947 -0.00282 0.00000 0.00089 0.00000
15 8D+1 0.00000 0.00000 -0.00238 0.00000 -0.01615
16 8D-1 0.00000 0.00000 -0.00330 0.00000 0.00310
17 8D+2 0.01582 0.00726 0.00000 -0.00362 0.00000
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19 9D 0 0.04953 -0.02795 0.00000 0.13596 0.00000
20 9D+1 0.00000 0.00000 0.09347 0.00000 1.14585
21 9D-1 0.00000 0.00000 0.85897 0.00000 -0.14666
22 9D+2 0.33095 0.27658 0.00000 -0.08272 0.00000
23 9D-2 -0.09858 -0.13403 0.00000 0.99573 0.00000
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25 10F+1 0.03287 0.02562 0.00000 -0.01646 0.00000
26 10F-1 -0.00412 -0.00597 0.00000 0.00635 0.00000
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28 10F-2 0.00000 0.00000 -0.00859 0.00000 -0.01180
29 10F+3 -0.03765 -0.03428 0.00000 0.03944 0.00000
30 10F-3 0.03023 0.01726 0.00000 -0.03071 0.00000
31 2 H 1S 0.02907 0.20737 0.00000 -0.19419 0.00000
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33 3S -0.42144 0.73454 0.00000 0.09042 0.00000
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35 4PY 0.00161 0.04243 0.00000 -0.06104 0.00000
36 4PZ 0.00000 0.00000 0.00777 0.00000 -0.06161
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42 6D-1 0.00000 0.00000 0.06173 0.00000 0.01183
43 6D+2 -0.16602 -0.01340 0.00000 0.06994 0.00000
44 6D-2 0.09038 0.00586 0.00000 -0.00003 0.00000
45 3 Cl 1S 0.01587 0.01981 0.00000 -0.00052 0.00000
46 2S 0.05586 0.04944 0.00000 0.00548 0.00000
47 3S 0.37576 0.41870 0.00000 -0.00015 0.00000
48 4S 0.11475 0.05978 0.00000 -0.00336 0.00000
49 5S -1.76339 -0.83046 0.00000 -0.16226 0.00000
50 6PX 0.00851 -0.00621 0.00000 -0.09239 0.00000
51 6PY -0.00072 0.01666 0.00000 0.00738 0.00000
52 6PZ 0.00000 0.00000 -0.08011 0.00000 -0.00218
53 7PX 0.08263 -0.01305 0.00000 -0.11262 0.00000
54 7PY -0.44314 0.14518 0.00000 -0.03931 0.00000
55 7PZ 0.00000 0.00000 -0.10508 0.00000 0.01170
56 8PX -0.02202 0.01262 0.00000 0.22557 0.00000
57 8PY 0.04319 -0.05603 0.00000 -0.01623 0.00000
58 8PZ 0.00000 0.00000 0.19064 0.00000 0.00543
59 9PX -0.12226 0.10003 0.00000 0.01985 0.00000
60 9PY -0.99732 -0.48382 0.00000 -0.06805 0.00000
61 9PZ 0.00000 0.00000 0.20439 0.00000 0.04752
62 10D 0 -0.01775 0.05632 0.00000 -0.02083 0.00000
63 10D+1 0.00000 0.00000 -0.02478 0.00000 -0.13032
64 10D-1 0.00000 0.00000 0.15655 0.00000 0.05290
65 10D+2 0.10580 0.06901 0.00000 0.02922 0.00000
66 10D-2 -0.03439 0.01208 0.00000 -0.11462 0.00000
67 11D 0 0.16570 0.06507 0.00000 0.01877 0.00000
68 11D+1 0.00000 0.00000 0.00322 0.00000 0.03371
69 11D-1 0.00000 0.00000 0.28364 0.00000 -0.00629
70 11D+2 0.51874 0.01568 0.00000 0.00039 0.00000
71 11D-2 -0.09434 0.05048 0.00000 0.29550 0.00000
72 12F 0 0.00000 0.00000 0.20396 0.00000 -0.06893
73 12F+1 -0.00948 -0.01140 0.00000 0.09130 0.00000
74 12F-1 0.09982 -0.00597 0.00000 0.02840 0.00000
75 12F+2 0.00000 0.00000 0.26102 0.00000 -0.01703
76 12F-2 0.00000 0.00000 0.02720 0.00000 0.25252
77 12F+3 -0.01404 -0.02176 0.00000 0.41471 0.00000
78 12F-3 0.02946 0.05420 0.00000 0.01084 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 2.12175 2.14113 2.22382 2.23252 2.24344
1 1 O 1S -0.02575 -0.01309 0.00000 0.00000 -0.00502
2 2S -0.08620 0.74965 0.00000 0.00000 -0.01861
3 3S 0.09299 0.26429 0.00000 0.00000 -0.01787
4 4S -4.85094 -1.80049 0.00000 0.00000 1.86838
5 5PX 0.05116 0.01505 0.00000 0.00000 -0.06801
6 5PY -0.02332 -0.05374 0.00000 0.00000 -0.02720
7 5PZ 0.00000 0.00000 0.02178 -0.03214 0.00000
8 6PX 1.04625 -0.11867 0.00000 0.00000 -0.36483
9 6PY -0.27637 0.01878 0.00000 0.00000 0.15365
10 6PZ 0.00000 0.00000 -0.01626 0.01616 0.00000
11 7PX 2.30332 -0.37879 0.00000 0.00000 -1.00592
12 7PY 0.32654 1.46347 0.00000 0.00000 -0.01207
13 7PZ 0.00000 0.00000 -0.10050 0.19698 0.00000
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16 8D-1 0.00000 0.00000 -0.00486 0.00894 0.00000
17 8D+2 -0.00437 -0.00218 0.00000 0.00000 -0.00083
18 8D-2 -0.00081 -0.00091 0.00000 0.00000 0.00566
19 9D 0 1.13093 0.32773 0.00000 0.00000 -0.41768
20 9D+1 0.00000 0.00000 0.14135 -0.02264 0.00000
21 9D-1 0.00000 0.00000 0.01449 -0.00078 0.00000
22 9D+2 -0.79691 0.71293 0.00000 0.00000 0.34603
23 9D-2 -0.01320 0.03415 0.00000 0.00000 -0.01955
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25 10F+1 -0.06477 0.00761 0.00000 0.00000 0.01281
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27 10F+2 0.00000 0.00000 0.00970 -0.02767 0.00000
28 10F-2 0.00000 0.00000 0.00226 0.00193 0.00000
29 10F+3 0.07120 -0.01605 0.00000 0.00000 -0.01268
30 10F-3 -0.03917 -0.01484 0.00000 0.00000 -0.00854
31 2 H 1S -0.40486 0.19069 0.00000 0.00000 -0.07220
32 2S 5.17420 -0.72669 0.00000 0.00000 -1.85480
33 3S 0.04434 -0.25172 0.00000 0.00000 -0.24668
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35 4PY 0.00384 -0.01926 0.00000 0.00000 -0.01933
36 4PZ 0.00000 0.00000 -0.02165 -0.00401 0.00000
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38 5PY -0.77909 0.11752 0.00000 0.00000 0.42005
39 5PZ 0.00000 0.00000 0.05314 -0.07112 0.00000
40 6D 0 -0.10319 0.01283 0.00000 0.00000 -0.00323
41 6D+1 0.00000 0.00000 0.00581 0.00794 0.00000
42 6D-1 0.00000 0.00000 -0.04692 0.02928 0.00000
43 6D+2 0.21005 0.01885 0.00000 0.00000 -0.10886
44 6D-2 -0.11092 -0.00196 0.00000 0.00000 0.02797
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46 2S -0.03497 -0.10572 0.00000 0.00000 0.03283
47 3S 0.09007 -0.33093 0.00000 0.00000 -0.08452
48 4S 0.02971 -0.12623 0.00000 0.00000 -0.08263
49 5S 0.60328 1.90705 0.00000 0.00000 0.01778
50 6PX -0.01825 0.00183 0.00000 0.00000 -0.01786
51 6PY -0.05870 -0.16437 0.00000 0.00000 0.07006
52 6PZ 0.00000 0.00000 0.01154 -0.02436 0.00000
53 7PX -0.13539 0.02877 0.00000 0.00000 -0.00461
54 7PY 0.31272 0.34119 0.00000 0.00000 0.05143
55 7PZ 0.00000 0.00000 0.03766 -0.06855 0.00000
56 8PX 0.05779 -0.00735 0.00000 0.00000 0.04997
57 8PY 0.12893 0.32362 0.00000 0.00000 -0.20315
58 8PZ 0.00000 0.00000 -0.03646 0.07439 0.00000
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60 9PY 0.27721 1.13191 0.00000 0.00000 0.00745
61 9PZ 0.00000 0.00000 0.02033 -0.04699 0.00000
62 10D 0 0.42675 0.13283 0.00000 0.00000 1.06146
63 10D+1 0.00000 0.00000 1.08276 0.56074 0.00000
64 10D-1 0.00000 0.00000 -0.51474 1.02505 0.00000
65 10D+2 -0.06667 0.68111 0.00000 0.00000 -0.29480
66 10D-2 -0.07674 -0.06326 0.00000 0.00000 0.09316
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69 11D-1 0.00000 0.00000 0.40135 -0.79490 0.00000
70 11D+2 -0.20980 -1.18141 0.00000 0.00000 0.23200
71 11D-2 -0.05572 0.05633 0.00000 0.00000 -0.03083
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41 42 43 44 45
V V V V V
Eigenvalues -- 2.27550 2.29821 2.39154 2.39540 2.41424
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28 10F-2 0.00000 0.00000 -0.01471 0.00000 -0.03004
29 10F+3 0.01287 0.03093 0.00000 -0.00438 0.00000
30 10F-3 -0.02023 -0.04927 0.00000 0.00238 0.00000
31 2 H 1S -0.35678 -0.40552 0.00000 0.05788 0.00000
32 2S 1.61676 0.03077 0.00000 -0.40356 0.00000
33 3S -0.10419 -0.18179 0.00000 0.04221 0.00000
34 4PX 0.06719 0.04029 0.00000 -0.01006 0.00000
35 4PY -0.02715 0.01729 0.00000 0.00186 0.00000
36 4PZ 0.00000 0.00000 0.03417 0.00000 0.07267
37 5PX 0.54157 -0.19012 0.00000 -0.13702 0.00000
38 5PY 0.13746 -0.09897 0.00000 0.04439 0.00000
39 5PZ 0.00000 0.00000 -0.02548 0.00000 -0.22279
40 6D 0 -0.07968 -0.05861 0.00000 -0.01407 0.00000
41 6D+1 0.00000 0.00000 -0.00648 0.00000 0.01923
42 6D-1 0.00000 0.00000 0.03728 0.00000 0.03023
43 6D+2 -0.03079 -0.03228 0.00000 -0.04352 0.00000
44 6D-2 -0.05822 -0.00632 0.00000 0.01271 0.00000
45 3 Cl 1S -0.00189 -0.00356 0.00000 -0.00126 0.00000
46 2S 0.02722 0.06150 0.00000 0.01815 0.00000
47 3S 0.00228 0.02596 0.00000 0.00515 0.00000
48 4S -0.04266 -0.06395 0.00000 -0.01473 0.00000
49 5S -0.00055 -0.18156 0.00000 -0.12247 0.00000
50 6PX -0.09263 0.01991 0.00000 0.00110 0.00000
51 6PY 0.06019 0.14601 0.00000 0.06409 0.00000
52 6PZ 0.00000 0.00000 0.00026 0.00000 0.01111
53 7PX -0.25037 0.03971 0.00000 0.00671 0.00000
54 7PY 0.13051 0.22591 0.00000 0.09910 0.00000
55 7PZ 0.00000 0.00000 -0.00190 0.00000 0.02552
56 8PX 0.27196 -0.05624 0.00000 -0.00337 0.00000
57 8PY -0.17035 -0.40021 0.00000 -0.17881 0.00000
58 8PZ 0.00000 0.00000 -0.00043 0.00000 -0.03214
59 9PX -0.08294 0.04580 0.00000 0.01471 0.00000
60 9PY -0.02768 -0.17784 0.00000 -0.10498 0.00000
61 9PZ 0.00000 0.00000 0.00407 0.00000 -0.02215
62 10D 0 -0.06729 0.06968 0.00000 0.02448 0.00000
63 10D+1 0.00000 0.00000 -0.04562 0.00000 -0.12101
64 10D-1 0.00000 0.00000 -0.02645 0.00000 0.00456
65 10D+2 0.32184 0.49839 0.00000 0.07964 0.00000
66 10D-2 1.04400 -0.50321 0.00000 -0.02062 0.00000
67 11D 0 0.06234 0.02456 0.00000 0.00801 0.00000
68 11D+1 0.00000 0.00000 0.03420 0.00000 0.09969
69 11D-1 0.00000 0.00000 0.02032 0.00000 -0.01533
70 11D+2 -0.23778 -0.27812 0.00000 -0.01184 0.00000
71 11D-2 -0.85340 0.39738 0.00000 0.02380 0.00000
72 12F 0 0.00000 0.00000 0.72966 0.00000 -0.30467
73 12F+1 -0.01595 0.07112 0.00000 0.92799 0.00000
74 12F-1 -0.07589 -0.32579 0.00000 0.23382 0.00000
75 12F+2 0.00000 0.00000 -0.56822 0.00000 0.21996
76 12F-2 0.00000 0.00000 0.36757 0.00000 0.87775
77 12F+3 -0.19250 0.08073 0.00000 -0.21914 0.00000
78 12F-3 0.23237 0.55567 0.00000 -0.08151 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 2.44640 2.54038 2.54609 2.57199 2.77311
1 1 O 1S -0.00531 0.00000 0.00073 -0.01669 0.00000
2 2S -0.19600 0.00000 0.05627 0.22838 0.00000
3 3S -0.02734 0.00000 0.01188 0.09313 0.00000
4 4S -1.19936 0.00000 -0.03381 -0.80179 0.00000
5 5PX 0.06219 0.00000 0.00586 0.02918 0.00000
6 5PY -0.06445 0.00000 -0.02271 -0.03642 0.00000
7 5PZ 0.00000 -0.02063 0.00000 0.00000 -0.12525
8 6PX 0.24837 0.00000 -0.02122 0.14377 0.00000
9 6PY 0.06088 0.00000 -0.04785 -0.22463 0.00000
10 6PZ 0.00000 -0.00884 0.00000 0.00000 0.12680
11 7PX 0.91544 0.00000 0.17332 0.41156 0.00000
12 7PY -0.30962 0.00000 0.07599 0.30991 0.00000
13 7PZ 0.00000 0.13343 0.00000 0.00000 -0.44956
14 8D 0 -0.01045 0.00000 0.00377 0.01425 0.00000
15 8D+1 0.00000 0.00057 0.00000 0.00000 0.00210
16 8D-1 0.00000 0.00149 0.00000 0.00000 0.01030
17 8D+2 -0.00639 0.00000 0.00617 0.01737 0.00000
18 8D-2 -0.00584 0.00000 0.00236 -0.00057 0.00000
19 9D 0 -0.06804 0.00000 0.07857 0.29961 0.00000
20 9D+1 0.00000 0.01800 0.00000 0.00000 0.03443
21 9D-1 0.00000 -0.04057 0.00000 0.00000 0.65858
22 9D+2 -0.65235 0.00000 0.03649 -0.04148 0.00000
23 9D-2 -0.06072 0.00000 -0.02019 0.02825 0.00000
24 10F 0 0.00000 -0.00128 0.00000 0.00000 -0.04144
25 10F+1 -0.00717 0.00000 0.00157 -0.00547 0.00000
26 10F-1 -0.04097 0.00000 0.00375 0.00680 0.00000
27 10F+2 0.00000 -0.00110 0.00000 0.00000 -0.05566
28 10F-2 0.00000 0.00014 0.00000 0.00000 -0.01093
29 10F+3 0.01441 0.00000 0.00024 0.00004 0.00000
30 10F-3 -0.02836 0.00000 0.00602 0.01019 0.00000
31 2 H 1S -0.03253 0.00000 0.03744 0.10597 0.00000
32 2S 1.61752 0.00000 0.03606 0.71140 0.00000
33 3S 0.24260 0.00000 -0.10799 0.14343 0.00000
34 4PX 0.01747 0.00000 0.00135 0.01639 0.00000
35 4PY 0.01671 0.00000 0.01195 0.00972 0.00000
36 4PZ 0.00000 0.00224 0.00000 0.00000 0.00301
37 5PX 0.71479 0.00000 0.00403 0.28088 0.00000
38 5PY -0.38921 0.00000 0.06976 -0.21704 0.00000
39 5PZ 0.00000 0.01809 0.00000 0.00000 0.04530
40 6D 0 -0.05825 0.00000 0.00495 -0.02355 0.00000
41 6D+1 0.00000 0.00269 0.00000 0.00000 0.04081
42 6D-1 0.00000 0.01187 0.00000 0.00000 0.13389
43 6D+2 0.02426 0.00000 -0.00378 0.05079 0.00000
44 6D-2 0.03241 0.00000 -0.00354 -0.05077 0.00000
45 3 Cl 1S -0.00187 0.00000 0.00038 0.01225 0.00000
46 2S 0.05536 0.00000 -0.00775 -0.08917 0.00000
47 3S 0.05642 0.00000 -0.00616 0.10960 0.00000
48 4S -0.02592 0.00000 0.00147 0.18140 0.00000
49 5S -0.26298 0.00000 0.08513 -0.06171 0.00000
50 6PX 0.05145 0.00000 0.57496 -0.10753 0.00000
51 6PY 0.17699 0.00000 0.04976 0.37080 0.00000
52 6PZ 0.00000 0.60709 0.00000 0.00000 0.16769
53 7PX 0.10559 0.00000 1.82575 -0.36953 0.00000
54 7PY 0.31558 0.00000 0.21209 1.45773 0.00000
55 7PZ 0.00000 1.90783 0.00000 0.00000 0.55069
56 8PX -0.15004 0.00000 -1.74478 0.32870 0.00000
57 8PY -0.48015 0.00000 -0.15852 -1.14754 0.00000
58 8PZ 0.00000 -1.83985 0.00000 0.00000 -0.52974
59 9PX -0.07163 0.00000 -0.77821 0.14946 0.00000
60 9PY -0.24039 0.00000 -0.04536 -0.67812 0.00000
61 9PZ 0.00000 -0.76373 0.00000 0.00000 0.04431
62 10D 0 0.01392 0.00000 -0.02999 -0.35209 0.00000
63 10D+1 0.00000 -0.00001 0.00000 0.00000 0.01536
64 10D-1 0.00000 0.19867 0.00000 0.00000 -0.47568
65 10D+2 0.54815 0.00000 -0.14035 -0.52240 0.00000
66 10D-2 -0.03627 0.00000 0.28842 -0.08330 0.00000
67 11D 0 0.09246 0.00000 0.00829 0.29666 0.00000
68 11D+1 0.00000 -0.00013 0.00000 0.00000 -0.01573
69 11D-1 0.00000 -0.20285 0.00000 0.00000 0.67912
70 11D+2 -0.30944 0.00000 0.10029 0.42375 0.00000
71 11D-2 -0.01859 0.00000 -0.29301 0.06612 0.00000
72 12F 0 0.00000 0.17106 0.00000 0.00000 -0.52449
73 12F+1 -0.23235 0.00000 0.09182 -0.06704 0.00000
74 12F-1 0.62560 0.00000 0.00908 0.36876 0.00000
75 12F+2 0.00000 0.20931 0.00000 0.00000 -0.67052
76 12F-2 0.00000 -0.00996 0.00000 0.00000 -0.02691
77 12F+3 0.14863 0.00000 0.29557 -0.07188 0.00000
78 12F-3 -0.25158 0.00000 0.16075 0.46241 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 2.78702 2.90112 3.17338 3.50995 3.55235
1 1 O 1S -0.00039 -0.04054 -0.03569 0.00000 0.00022
2 2S -0.17242 -0.18481 -0.36060 0.00000 0.00609
3 3S -0.04156 0.01385 -0.15991 0.00000 0.00974
4 4S -1.23072 -0.41960 2.79267 0.00000 -0.19536
5 5PX -0.03923 -0.22113 0.00011 0.00000 -0.00909
6 5PY -0.00356 0.00653 -0.54433 0.00000 0.01824
7 5PZ 0.00000 0.00000 0.00000 0.08939 0.00000
8 6PX 0.40783 0.42239 -0.13834 0.00000 0.00406
9 6PY -0.08132 -0.22853 0.15344 0.00000 0.07657
10 6PZ 0.00000 0.00000 0.00000 -0.09415 0.00000
11 7PX 0.32343 0.14506 -0.14722 0.00000 0.01074
12 7PY -0.28665 0.24810 -1.81019 0.00000 0.22164
13 7PZ 0.00000 0.00000 0.00000 0.10845 0.00000
14 8D 0 0.00246 0.01130 0.01372 0.00000 -0.00882
15 8D+1 0.00000 0.00000 0.00000 0.00599 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.02137 0.00000
17 8D+2 0.00235 0.02030 0.04393 0.00000 -0.03340
18 8D-2 0.01701 -0.00443 -0.00676 0.00000 -0.01197
19 9D 0 0.05764 -0.20174 -0.52530 0.00000 -0.21599
20 9D+1 0.00000 0.00000 0.00000 -0.09283 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.38975 0.00000
22 9D+2 -0.24258 0.42323 -0.77455 0.00000 -0.06531
23 9D-2 0.80712 -0.21034 0.08781 0.00000 -0.02632
24 10F 0 0.00000 0.00000 0.00000 0.02724 0.00000
25 10F+1 -0.04365 -0.09120 0.01268 0.00000 -0.08360
26 10F-1 0.00648 0.03541 0.01700 0.00000 -0.00567
27 10F+2 0.00000 0.00000 0.00000 -0.03995 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.10146 0.00000
29 10F+3 -0.04568 0.07505 -0.01536 0.00000 -0.01673
30 10F-3 -0.03549 -0.04964 0.02722 0.00000 0.07472
31 2 H 1S -0.16791 -1.25651 0.23192 0.00000 0.07930
32 2S 1.59937 1.81425 -0.76637 0.00000 -0.15095
33 3S 0.03944 -0.49070 0.37928 0.00000 -0.02175
34 4PX 0.00394 0.22788 0.01714 0.00000 -0.00091
35 4PY -0.20555 -0.07206 0.07377 0.00000 0.33921
36 4PZ 0.00000 0.00000 0.00000 -0.10688 0.00000
37 5PX 0.88804 0.30545 -0.16831 0.00000 -0.06267
38 5PY 0.12116 -0.19102 0.08110 0.00000 -0.19710
39 5PZ 0.00000 0.00000 0.00000 0.03420 0.00000
40 6D 0 0.11110 0.10574 0.12622 0.00000 0.76702
41 6D+1 0.00000 0.00000 0.00000 0.19468 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.95558 0.00000
43 6D+2 0.12574 0.08511 0.03843 0.00000 0.43516
44 6D-2 -0.02544 0.03657 0.10807 0.00000 -0.29469
45 3 Cl 1S -0.00206 0.00804 0.00918 0.00000 -0.00742
46 2S 0.02337 -0.05955 0.19578 0.00000 0.12660
47 3S -0.00493 0.07008 0.48926 0.00000 0.01473
48 4S -0.03492 0.11339 0.04328 0.00000 -0.23396
49 5S 0.00377 0.06731 -2.37837 0.00000 0.29017
50 6PX 0.19917 0.01339 -0.02900 0.00000 -0.03428
51 6PY -0.00349 -0.07863 -0.40685 0.00000 0.09297
52 6PZ 0.00000 0.00000 0.00000 -0.03263 0.00000
53 7PX 0.67704 0.02539 -0.10387 0.00000 -0.10522
54 7PY -0.06584 -0.02559 -2.26970 0.00000 0.27461
55 7PZ 0.00000 0.00000 0.00000 -0.17099 0.00000
56 8PX -0.63184 -0.03958 0.09173 0.00000 0.10876
57 8PY 0.02314 0.22201 1.41930 0.00000 -0.28780
58 8PZ 0.00000 0.00000 0.00000 0.11831 0.00000
59 9PX -0.13253 -0.01940 0.09167 0.00000 -0.00199
60 9PY 0.04466 -0.03072 -0.69842 0.00000 0.12682
61 9PZ 0.00000 0.00000 0.00000 0.02683 0.00000
62 10D 0 0.02404 -0.26989 -0.16847 0.00000 0.13214
63 10D+1 0.00000 0.00000 0.00000 0.05818 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00073 0.00000
65 10D+2 0.05970 -0.18818 -0.33802 0.00000 0.14968
66 10D-2 -0.31673 -0.05321 0.01928 0.00000 0.11421
67 11D 0 -0.00302 0.27033 0.64265 0.00000 -0.16376
68 11D+1 0.00000 0.00000 0.00000 -0.06764 0.00000
69 11D-1 0.00000 0.00000 0.00000 -0.09966 0.00000
70 11D+2 -0.03682 0.11974 1.17462 0.00000 -0.19798
71 11D-2 0.48796 0.04119 -0.00358 0.00000 -0.15141
72 12F 0 0.00000 0.00000 0.00000 0.08045 0.00000
73 12F+1 -0.19418 -0.00525 0.01631 0.00000 0.05064
74 12F-1 0.03315 0.27786 0.39634 0.00000 -0.05152
75 12F+2 0.00000 0.00000 0.00000 0.14399 0.00000
76 12F-2 0.00000 0.00000 0.00000 -0.06049 0.00000
77 12F+3 -0.79402 0.04346 0.01622 0.00000 0.10640
78 12F-3 0.01469 -0.13575 0.59232 0.00000 -0.00345
56 57 58 59 60
V V V V V
Eigenvalues -- 3.76263 3.99316 4.01730 4.08056 4.30273
1 1 O 1S 0.00000 -0.04225 0.00000 0.03343 0.04951
2 2S 0.00000 -0.34064 0.00000 0.30502 0.22827
3 3S 0.00000 -0.10439 0.00000 0.09494 0.04908
4 4S 0.00000 -0.61868 0.00000 2.24076 -0.28801
5 5PX 0.00000 -0.18160 0.00000 0.61917 0.03936
6 5PY 0.00000 0.24733 0.00000 0.21830 -0.19500
7 5PZ -0.56804 0.00000 -0.72629 0.00000 0.00000
8 6PX 0.00000 0.52477 0.00000 -1.27303 -0.24005
9 6PY 0.00000 -0.44945 0.00000 -0.07328 -0.00258
10 6PZ 0.55462 0.00000 0.55531 0.00000 0.00000
11 7PX 0.00000 0.53401 0.00000 -0.16365 -0.22320
12 7PY 0.00000 -0.47609 0.00000 -0.17182 0.02913
13 7PZ -0.09847 0.00000 -0.68073 0.00000 0.00000
14 8D 0 0.00000 0.04489 0.00000 -0.06498 -0.03379
15 8D+1 -0.04974 0.00000 -0.02191 0.00000 0.00000
16 8D-1 0.00984 0.00000 0.01215 0.00000 0.00000
17 8D+2 0.00000 -0.05700 0.00000 0.09795 -0.00546
18 8D-2 0.00000 0.03399 0.00000 -0.03883 -0.07686
19 9D 0 0.00000 -0.10969 0.00000 -0.12081 0.17205
20 9D+1 0.22940 0.00000 0.49096 0.00000 0.00000
21 9D-1 -0.12058 0.00000 -0.12162 0.00000 0.00000
22 9D+2 0.00000 -0.19162 0.00000 -0.32440 0.44662
23 9D-2 0.00000 -0.18671 0.00000 -0.35166 0.75670
24 10F 0 -0.08166 0.00000 0.08317 0.00000 0.00000
25 10F+1 0.00000 -0.02487 0.00000 0.05222 0.01989
26 10F-1 0.00000 0.04964 0.00000 0.00699 0.01011
27 10F+2 0.11412 0.00000 -0.08183 0.00000 0.00000
28 10F-2 -0.05864 0.00000 0.03486 0.00000 0.00000
29 10F+3 0.00000 -0.03047 0.00000 -0.07299 -0.03971
30 10F-3 0.00000 -0.15777 0.00000 -0.04363 0.05457
31 2 H 1S 0.00000 -0.04017 0.00000 0.17507 0.15180
32 2S 0.00000 1.12915 0.00000 -1.75096 -0.49586
33 3S 0.00000 0.25210 0.00000 -0.31398 -0.23405
34 4PX 0.00000 -0.67817 0.00000 0.56846 0.27737
35 4PY 0.00000 -0.83248 0.00000 -0.62000 -0.37706
36 4PZ 1.02570 0.00000 -0.60015 0.00000 0.00000
37 5PX 0.00000 1.20182 0.00000 -1.68266 -0.38455
38 5PY 0.00000 0.46383 0.00000 0.56367 1.05711
39 5PZ -0.56264 0.00000 0.85782 0.00000 0.00000
40 6D 0 0.00000 -0.05319 0.00000 0.42440 0.14537
41 6D+1 0.15015 0.00000 0.83647 0.00000 0.00000
42 6D-1 0.07852 0.00000 -0.17693 0.00000 0.00000
43 6D+2 0.00000 0.49469 0.00000 -0.48798 0.39731
44 6D-2 0.00000 -0.08262 0.00000 -0.11673 1.10027
45 3 Cl 1S 0.00000 0.00121 0.00000 -0.00058 -0.01023
46 2S 0.00000 0.26781 0.00000 0.41290 -0.00605
47 3S 0.00000 0.36493 0.00000 0.50374 -0.23798
48 4S 0.00000 -0.31909 0.00000 -0.53424 -0.17125
49 5S 0.00000 -0.52021 0.00000 -0.62752 0.81546
50 6PX 0.00000 -0.03556 0.00000 -0.02642 -0.01162
51 6PY 0.00000 -0.05003 0.00000 -0.04292 0.12617
52 6PZ -0.02397 0.00000 -0.02026 0.00000 0.00000
53 7PX 0.00000 -0.13401 0.00000 -0.13430 0.02866
54 7PY 0.00000 -0.36902 0.00000 -0.43906 0.64487
55 7PZ -0.11561 0.00000 -0.06996 0.00000 0.00000
56 8PX 0.00000 0.12464 0.00000 0.10290 0.02871
57 8PY 0.00000 0.20052 0.00000 0.17684 -0.47162
58 8PZ 0.08347 0.00000 0.06867 0.00000 0.00000
59 9PX 0.00000 -0.12023 0.00000 -0.09479 -0.09189
60 9PY 0.00000 -0.12070 0.00000 -0.17275 0.32382
61 9PZ 0.06985 0.00000 0.10850 0.00000 0.00000
62 10D 0 0.00000 -0.01378 0.00000 -0.00088 0.14285
63 10D+1 0.05645 0.00000 -0.02918 0.00000 0.00000
64 10D-1 0.01002 0.00000 0.01195 0.00000 0.00000
65 10D+2 0.00000 -0.05119 0.00000 -0.05145 0.11573
66 10D-2 0.00000 0.15835 0.00000 0.06632 0.10748
67 11D 0 0.00000 0.11657 0.00000 0.11119 -0.37871
68 11D+1 -0.08488 0.00000 0.03599 0.00000 0.00000
69 11D-1 -0.03696 0.00000 0.00433 0.00000 0.00000
70 11D+2 0.00000 0.23687 0.00000 0.32166 -0.40807
71 11D-2 0.00000 -0.32870 0.00000 -0.22903 -0.09558
72 12F 0 0.04460 0.00000 0.07559 0.00000 0.00000
73 12F+1 0.00000 0.07185 0.00000 0.04052 0.01430
74 12F-1 0.00000 0.09517 0.00000 0.04916 -0.23297
75 12F+2 0.07432 0.00000 0.06020 0.00000 0.00000
76 12F-2 -0.09057 0.00000 0.00939 0.00000 0.00000
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78 12F-3 0.00000 0.13579 0.00000 0.17037 -0.08718
61 62 63 64 65
V V V V V
Eigenvalues -- 4.45441 4.57023 4.80863 4.98937 5.31392
1 1 O 1S 0.00000 -0.00178 -0.02201 0.15179 0.10301
2 2S 0.00000 -0.00199 -0.66660 -0.37668 -0.46663
3 3S 0.00000 -0.05785 -0.23707 -0.43527 -0.41391
4 4S 0.00000 0.67097 0.02354 -3.80766 -2.49665
5 5PX 0.00000 -0.01146 0.86813 -0.35062 -0.42463
6 5PY 0.00000 0.61503 0.03834 -0.48183 0.54850
7 5PZ -0.79809 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.09480 -0.35946 2.06283 1.99930
9 6PY 0.00000 -0.97499 -0.31022 0.45615 -1.25219
10 6PZ 1.33368 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.13395 0.30083 1.28494 1.00587
12 7PY 0.00000 -0.18485 -0.19267 -0.01544 -0.07336
13 7PZ -0.21703 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 -0.01117 -0.01118 -0.04944 -0.09305
19 9D 0 0.00000 -0.08229 -0.02038 0.67438 0.37435
20 9D+1 -0.66569 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.11972 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00587 -0.03403 -0.61059 -0.95929
23 9D-2 0.00000 0.17445 0.23174 0.12455 0.43906
24 10F 0 0.13225 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00837 -0.27648 -0.04761 0.00879
26 10F-1 0.00000 -0.00877 -0.01200 0.26603 -0.53173
27 10F+2 -0.11743 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.05696 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.05668 0.27055 -0.00415 -0.07978
30 10F-3 0.00000 0.13338 -0.14141 -0.04400 -0.04493
31 2 H 1S 0.00000 -0.08750 -0.15705 0.10737 0.18153
32 2S 0.00000 0.14012 0.80336 3.88127 3.50875
33 3S 0.00000 0.34387 0.08083 0.32762 0.06132
34 4PX 0.00000 -0.11995 0.09677 0.71297 0.76245
35 4PY 0.00000 0.37394 0.14323 -0.21653 -0.07337
36 4PZ -0.16810 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.21145 0.63190 1.86871 1.70359
38 5PY 0.00000 -0.27120 -0.12415 -0.65047 -0.40691
39 5PZ -0.43279 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 -0.05951 -0.50313 -0.53069 -0.33626
41 6D+1 -0.92974 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.21465 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 -0.04233 0.76301 0.58484 0.64737
44 6D-2 0.00000 0.27319 -0.14581 -0.59227 -0.20132
45 3 Cl 1S 0.00000 0.02267 0.00141 0.01120 -0.00314
46 2S 0.00000 2.14700 -0.11748 1.25045 -0.58961
47 3S 0.00000 3.04356 -0.10012 1.67825 -0.71921
48 4S 0.00000 -2.82387 0.22011 -1.80850 0.93971
49 5S 0.00000 -2.15623 -0.24305 -0.25508 0.11323
50 6PX 0.00000 0.00854 0.02990 -0.00595 0.00057
51 6PY 0.00000 -0.07925 -0.03221 0.09569 -0.08458
52 6PZ -0.02099 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00000 0.02541 0.16971 -0.07850 -0.00705
54 7PY 0.00000 -0.48724 -0.21585 0.71589 -0.53903
55 7PZ -0.10240 0.00000 0.00000 0.00000 0.00000
56 8PX 0.00000 -0.03463 -0.11621 0.02143 -0.00721
57 8PY 0.00000 0.33799 0.12630 -0.35972 0.36387
58 8PZ 0.07485 0.00000 0.00000 0.00000 0.00000
59 9PX 0.00000 0.09537 -0.05273 0.02521 -0.01437
60 9PY 0.00000 -0.57761 -0.12525 0.03538 0.03768
61 9PZ 0.08672 0.00000 0.00000 0.00000 0.00000
62 10D 0 0.00000 -0.11098 -0.01545 -0.01740 -0.02996
63 10D+1 -0.00661 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00456 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00000 -0.15047 -0.03782 0.08302 -0.03802
66 10D-2 0.00000 -0.06114 -0.01807 -0.01755 0.00028
67 11D 0 0.00000 0.36813 0.08235 -0.08534 0.20204
68 11D+1 0.02156 0.00000 0.00000 0.00000 0.00000
69 11D-1 -0.01785 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00000 0.55930 0.13624 -0.36971 0.30455
71 11D-2 0.00000 0.15292 0.12179 -0.01022 0.01158
72 12F 0 0.04198 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 -0.03262 -0.03724 -0.01180 -0.01392
74 12F-1 0.00000 0.21566 0.03313 -0.04974 0.15101
75 12F+2 0.08378 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.04745 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 -0.10615 -0.18065 0.03824 -0.00356
78 12F-3 0.00000 0.24425 0.02160 -0.18662 0.22636
66 67 68 69 70
V V V V V
Eigenvalues -- 5.65824 5.78905 5.81907 6.00904 6.84068
1 1 O 1S 0.00000 0.01781 0.00000 0.00544 0.00000
2 2S 0.00000 -0.20558 0.00000 -0.27298 0.00000
3 3S 0.00000 -0.14231 0.00000 -0.16153 0.00000
4 4S 0.00000 -0.35389 0.00000 0.41895 0.00000
5 5PX 0.00000 -0.05209 0.00000 -0.07147 0.00000
6 5PY 0.00000 0.28979 0.00000 0.43528 0.00000
7 5PZ 0.03060 0.00000 0.01317 0.00000 0.11311
8 6PX 0.00000 0.48651 0.00000 0.41394 0.00000
9 6PY 0.00000 -0.61316 0.00000 -0.86644 0.00000
10 6PZ -0.03226 0.00000 -0.01320 0.00000 -0.30245
11 7PX 0.00000 0.14056 0.00000 0.13419 0.00000
12 7PY 0.00000 -0.06042 0.00000 -0.42541 0.00000
13 7PZ -0.08470 0.00000 -0.08368 0.00000 0.08717
14 8D 0 0.00000 -0.19632 0.00000 -0.25297 0.00000
15 8D+1 0.03395 0.00000 -0.03713 0.00000 1.06625
16 8D-1 0.18483 0.00000 0.03324 0.00000 -0.15408
17 8D+2 0.00000 -0.03194 0.00000 -0.17215 0.00000
18 8D-2 0.00000 0.08585 0.00000 -0.10775 0.00000
19 9D 0 0.00000 0.04164 0.00000 0.03617 0.00000
20 9D+1 0.00975 0.00000 0.02499 0.00000 -0.32247
21 9D-1 0.03471 0.00000 -0.03090 0.00000 0.02770
22 9D+2 0.00000 -0.31744 0.00000 -0.37459 0.00000
23 9D-2 0.00000 0.19023 0.00000 0.19988 0.00000
24 10F 0 0.75596 0.00000 0.21874 0.00000 0.26224
25 10F+1 0.00000 0.71321 0.00000 -0.37447 0.00000
26 10F-1 0.00000 0.41910 0.00000 0.62077 0.00000
27 10F+2 0.42694 0.00000 0.55940 0.00000 -0.29081
28 10F-2 -0.48658 0.00000 0.83358 0.00000 0.17218
29 10F+3 0.00000 0.44534 0.00000 -0.33765 0.00000
30 10F-3 0.00000 -0.09393 0.00000 0.40034 0.00000
31 2 H 1S 0.00000 0.01636 0.00000 0.06758 0.00000
32 2S 0.00000 0.88439 0.00000 0.62187 0.00000
33 3S 0.00000 -0.03661 0.00000 -0.03006 0.00000
34 4PX 0.00000 0.19854 0.00000 0.20325 0.00000
35 4PY 0.00000 0.06977 0.00000 0.01062 0.00000
36 4PZ -0.00150 0.00000 -0.00834 0.00000 0.28044
37 5PX 0.00000 0.48290 0.00000 0.35209 0.00000
38 5PY 0.00000 -0.13316 0.00000 0.05280 0.00000
39 5PZ 0.02958 0.00000 0.04892 0.00000 -0.07747
40 6D 0 0.00000 0.09830 0.00000 -0.28675 0.00000
41 6D+1 -0.01017 0.00000 0.08874 0.00000 0.41423
42 6D-1 -0.10771 0.00000 0.33447 0.00000 -0.07856
43 6D+2 0.00000 0.34388 0.00000 0.08375 0.00000
44 6D-2 0.00000 -0.05363 0.00000 0.07314 0.00000
45 3 Cl 1S 0.00000 -0.00643 0.00000 -0.00953 0.00000
46 2S 0.00000 -0.47809 0.00000 -0.74265 0.00000
47 3S 0.00000 -0.65530 0.00000 -0.99292 0.00000
48 4S 0.00000 0.73398 0.00000 1.18493 0.00000
49 5S 0.00000 0.08820 0.00000 -0.23981 0.00000
50 6PX 0.00000 0.02024 0.00000 -0.00374 0.00000
51 6PY 0.00000 -0.04608 0.00000 -0.09961 0.00000
52 6PZ 0.02698 0.00000 0.01479 0.00000 0.00024
53 7PX 0.00000 0.12864 0.00000 -0.01990 0.00000
54 7PY 0.00000 -0.43000 0.00000 -0.93862 0.00000
55 7PZ 0.15667 0.00000 0.07953 0.00000 0.00139
56 8PX 0.00000 -0.08335 0.00000 0.01498 0.00000
57 8PY 0.00000 0.22069 0.00000 0.46229 0.00000
58 8PZ -0.10566 0.00000 -0.05789 0.00000 -0.00175
59 9PX 0.00000 -0.02500 0.00000 -0.00716 0.00000
60 9PY 0.00000 0.02335 0.00000 -0.11145 0.00000
61 9PZ -0.02500 0.00000 0.00782 0.00000 -0.00660
62 10D 0 0.00000 0.00332 0.00000 0.00069 0.00000
63 10D+1 0.01118 0.00000 -0.01604 0.00000 -0.01711
64 10D-1 -0.02561 0.00000 -0.02926 0.00000 0.00055
65 10D+2 0.00000 0.01861 0.00000 0.00880 0.00000
66 10D-2 0.00000 -0.01110 0.00000 0.00380 0.00000
67 11D 0 0.00000 0.13212 0.00000 0.27428 0.00000
68 11D+1 -0.02224 0.00000 0.03368 0.00000 0.03458
69 11D-1 0.13363 0.00000 0.10167 0.00000 0.00146
70 11D+2 0.00000 0.19210 0.00000 0.46089 0.00000
71 11D-2 0.00000 0.10922 0.00000 -0.02355 0.00000
72 12F 0 -0.11573 0.00000 -0.07235 0.00000 -0.00743
73 12F+1 0.00000 -0.04329 0.00000 0.01390 0.00000
74 12F-1 0.00000 0.14971 0.00000 0.25518 0.00000
75 12F+2 -0.14632 0.00000 -0.09143 0.00000 -0.00449
76 12F-2 -0.03725 0.00000 0.05821 0.00000 0.03581
77 12F+3 0.00000 -0.14631 0.00000 0.04817 0.00000
78 12F-3 0.00000 0.15094 0.00000 0.31175 0.00000
71 72 73 74 75
V V V V V
Eigenvalues -- 6.89006 6.93209 6.97600 7.05451 7.11073
1 1 O 1S -0.17830 0.00000 0.36046 0.00000 -0.16652
2 2S -0.39845 0.00000 0.73620 0.00000 -0.41543
3 3S 0.31306 0.00000 -0.68226 0.00000 0.23441
4 4S 0.19322 0.00000 -0.37078 0.00000 1.25859
5 5PX 0.10060 0.00000 -0.24166 0.00000 0.27370
6 5PY -0.28091 0.00000 0.14374 0.00000 0.05604
7 5PZ 0.00000 -0.04669 0.00000 0.21884 0.00000
8 6PX -0.19399 0.00000 0.67173 0.00000 -0.75687
9 6PY 0.71104 0.00000 -0.28550 0.00000 -0.18193
10 6PZ 0.00000 0.12392 0.00000 -0.63602 0.00000
11 7PX -0.07485 0.00000 -0.17857 0.00000 -0.48568
12 7PY 0.07709 0.00000 0.01702 0.00000 -0.42472
13 7PZ 0.00000 0.23413 0.00000 -0.15042 0.00000
14 8D 0 -0.27061 0.00000 0.65576 0.00000 0.34880
15 8D+1 0.00000 0.26699 0.00000 -0.45072 0.00000
16 8D-1 0.00000 1.12572 0.00000 0.31688 0.00000
17 8D+2 -0.28206 0.00000 -0.17612 0.00000 -0.07547
18 8D-2 -0.55371 0.00000 -0.45334 0.00000 -0.78924
19 9D 0 0.03994 0.00000 -0.19076 0.00000 -0.49276
20 9D+1 0.00000 -0.33730 0.00000 1.01567 0.00000
21 9D-1 0.00000 -0.70886 0.00000 -0.37951 0.00000
22 9D+2 0.22789 0.00000 -0.47228 0.00000 0.64350
23 9D-2 -0.27918 0.00000 0.38799 0.00000 0.87693
24 10F 0 0.00000 -0.29690 0.00000 0.65579 0.00000
25 10F+1 0.21354 0.00000 -0.35544 0.00000 0.41462
26 10F-1 -0.32542 0.00000 0.15264 0.00000 0.14455
27 10F+2 0.00000 0.07071 0.00000 -0.84278 0.00000
28 10F-2 0.00000 -0.00415 0.00000 0.37085 0.00000
29 10F+3 0.29407 0.00000 0.63455 0.00000 -0.65978
30 10F-3 0.78235 0.00000 -0.08134 0.00000 -0.36992
31 2 H 1S -0.41934 0.00000 0.70882 0.00000 -0.49234
32 2S 0.03122 0.00000 -0.13015 0.00000 -0.78324
33 3S 0.01989 0.00000 -0.03089 0.00000 0.02255
34 4PX -0.47133 0.00000 0.66254 0.00000 -0.41528
35 4PY -0.35458 0.00000 -0.25084 0.00000 0.52939
36 4PZ 0.00000 -0.11630 0.00000 0.59512 0.00000
37 5PX 0.15780 0.00000 -0.27266 0.00000 0.00436
38 5PY -0.27313 0.00000 0.07357 0.00000 0.48232
39 5PZ 0.00000 -0.15522 0.00000 0.50478 0.00000
40 6D 0 -0.03882 0.00000 0.03287 0.00000 0.04197
41 6D+1 0.00000 -0.18168 0.00000 0.85288 0.00000
42 6D-1 0.00000 0.14750 0.00000 -0.17194 0.00000
43 6D+2 -0.28395 0.00000 -0.02905 0.00000 0.26025
44 6D-2 -0.67332 0.00000 -0.19560 0.00000 0.53846
45 3 Cl 1S 0.00537 0.00000 -0.00989 0.00000 -0.00049
46 2S 0.19867 0.00000 -0.38497 0.00000 -0.03055
47 3S 0.32629 0.00000 -0.62003 0.00000 -0.04534
48 4S -0.28507 0.00000 0.55180 0.00000 0.05071
49 5S -0.10755 0.00000 0.27461 0.00000 -0.29188
50 6PX 0.01474 0.00000 0.01019 0.00000 0.01563
51 6PY 0.01732 0.00000 -0.03215 0.00000 -0.01624
52 6PZ 0.00000 -0.02178 0.00000 -0.00591 0.00000
53 7PX 0.06051 0.00000 0.07559 0.00000 0.16101
54 7PY 0.21783 0.00000 -0.38233 0.00000 -0.16737
55 7PZ 0.00000 -0.15319 0.00000 -0.04005 0.00000
56 8PX -0.05406 0.00000 -0.04541 0.00000 -0.07249
57 8PY -0.08441 0.00000 0.16200 0.00000 0.04841
58 8PZ 0.00000 0.09498 0.00000 0.02721 0.00000
59 9PX 0.02919 0.00000 0.03004 0.00000 0.00742
60 9PY -0.07747 0.00000 0.18452 0.00000 -0.12053
61 9PZ 0.00000 -0.06888 0.00000 -0.00212 0.00000
62 10D 0 -0.00974 0.00000 0.02137 0.00000 0.00259
63 10D+1 0.00000 -0.00280 0.00000 0.00503 0.00000
64 10D-1 0.00000 0.06106 0.00000 0.01105 0.00000
65 10D+2 -0.01510 0.00000 0.04562 0.00000 -0.02781
66 10D-2 -0.05514 0.00000 -0.02075 0.00000 -0.00129
67 11D 0 -0.03908 0.00000 0.06754 0.00000 0.01155
68 11D+1 0.00000 0.01044 0.00000 -0.02185 0.00000
69 11D-1 0.00000 -0.25884 0.00000 -0.06351 0.00000
70 11D+2 -0.07564 0.00000 0.10915 0.00000 0.06237
71 11D-2 0.11207 0.00000 0.11738 0.00000 0.15029
72 12F 0 0.00000 0.11179 0.00000 0.04473 0.00000
73 12F+1 -0.02097 0.00000 -0.02424 0.00000 -0.01843
74 12F-1 -0.04766 0.00000 0.10227 0.00000 -0.02161
75 12F+2 0.00000 0.14735 0.00000 0.05407 0.00000
76 12F-2 0.00000 0.01775 0.00000 -0.03433 0.00000
77 12F+3 -0.05244 0.00000 -0.10506 0.00000 -0.11914
78 12F-3 -0.04766 0.00000 0.12839 0.00000 -0.05672
76 77 78
V V V
Eigenvalues -- 7.35710 7.70685 11.29350
1 1 O 1S -0.05113 -0.18418 1.39436
2 2S -0.43213 -0.31623 4.77154
3 3S -0.16613 0.37053 -2.46658
4 4S 2.22686 1.60372 0.51896
5 5PX 0.31951 -0.09691 0.40693
6 5PY 0.01478 0.14788 -0.11305
7 5PZ 0.00000 0.00000 0.00000
8 6PX -0.58756 -0.36245 -2.73562
9 6PY 0.05286 -0.10553 0.62252
10 6PZ 0.00000 0.00000 0.00000
11 7PX -0.50218 0.11966 -1.01722
12 7PY -0.54489 -0.94241 0.92928
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.84130 -0.00496 -0.25709
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000
17 8D+2 0.07997 1.19262 0.18802
18 8D-2 0.48356 -0.30057 -0.08999
19 9D 0 -0.96503 -0.25383 -0.43238
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000
22 9D+2 -0.02194 -1.09269 1.14723
23 9D-2 -0.73935 0.08909 -0.51352
24 10F 0 0.00000 0.00000 0.00000
25 10F+1 0.32996 -0.06078 0.34818
26 10F-1 -0.00125 0.14414 -0.11622
27 10F+2 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 -0.21020 0.16370 -0.38875
30 10F-3 0.69117 0.24779 0.26240
31 2 H 1S -0.64333 0.28725 -0.69690
32 2S -0.90170 -0.59524 -4.05798
33 3S 0.01893 0.15002 -0.00200
34 4PX -0.41629 -0.28723 -1.36006
35 4PY -0.11212 -0.07204 0.28159
36 4PZ 0.00000 0.00000 0.00000
37 5PX -0.16098 -0.32497 -2.15194
38 5PY -0.11690 0.12119 0.44041
39 5PZ 0.00000 0.00000 0.00000
40 6D 0 -0.07986 0.27879 0.55545
41 6D+1 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000
43 6D+2 0.08116 -0.40108 -0.86277
44 6D-2 -0.33205 0.05806 0.39910
45 3 Cl 1S -0.00487 -0.00768 -0.00621
46 2S -0.27660 -0.28472 -0.12901
47 3S -0.36510 -0.42393 -0.29592
48 4S 0.53067 0.55115 0.03867
49 5S -0.78027 -0.92605 1.01582
50 6PX -0.00673 -0.00144 -0.01355
51 6PY -0.06870 -0.05698 0.02095
52 6PZ 0.00000 0.00000 0.00000
53 7PX -0.05719 -0.00805 -0.07977
54 7PY -0.85158 -0.95600 0.36951
55 7PZ 0.00000 0.00000 0.00000
56 8PX 0.03425 0.00456 0.05941
57 8PY 0.32796 0.30249 -0.10923
58 8PZ 0.00000 0.00000 0.00000
59 9PX 0.04217 -0.01389 0.04878
60 9PY -0.32233 -0.38220 0.52259
61 9PZ 0.00000 0.00000 0.00000
62 10D 0 -0.00205 0.03926 0.02703
63 10D+1 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000
65 10D+2 0.00866 0.04176 0.00939
66 10D-2 -0.00601 0.00965 0.01623
67 11D 0 0.26927 0.24505 -0.21609
68 11D+1 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000
70 11D+2 0.42529 0.49281 -0.27149
71 11D-2 -0.04974 -0.01938 -0.07269
72 12F 0 0.00000 0.00000 0.00000
73 12F+1 0.02407 -0.00323 0.02466
74 12F-1 0.14993 0.11382 -0.03665
75 12F+2 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000
77 12F+3 0.09214 -0.01570 0.06622
78 12F-3 0.14661 0.20834 -0.00310
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00051
2 2S -0.12235 0.28473
3 3S 0.01047 0.07872 0.02392
4 4S -0.07677 0.19843 0.05608 0.16253
5 5PX -0.01130 0.02885 0.00926 0.06525 0.09744
6 5PY -0.01016 0.02225 0.00816 0.02291 0.00727
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.00964 0.03257 0.01073 0.07817 0.11964
9 6PY -0.00819 0.02240 0.00900 0.02580 0.00922
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.01214 0.03333 0.01053 0.05512 0.07045
12 7PY -0.00909 0.02187 0.00787 0.02464 0.01576
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00021 -0.00029 -0.00003 0.00070 0.00168
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00017 0.00060 0.00020 -0.00064 -0.00264
18 8D-2 0.00033 -0.00085 -0.00026 -0.00059 0.00016
19 9D 0 0.00088 -0.00104 -0.00010 0.00128 0.00342
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00008 -0.00041 0.00002 -0.00199 -0.00530
23 9D-2 0.00137 -0.00323 -0.00101 -0.00425 -0.00355
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.00014 0.00014 0.00002 -0.00044 -0.00112
26 10F-1 -0.00012 0.00027 0.00003 0.00003 -0.00001
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00028 -0.00054 -0.00015 -0.00051 -0.00022
30 10F-3 -0.00041 0.00094 0.00023 0.00043 -0.00019
31 2 H 1S -0.01179 0.02809 0.00739 -0.00500 -0.05054
32 2S -0.00411 0.00836 0.00174 -0.03321 -0.08279
33 3S 0.00021 -0.00175 -0.00038 -0.00653 -0.01278
34 4PX -0.00200 0.00546 0.00149 0.00124 -0.00499
35 4PY 0.00014 -0.00057 -0.00009 0.00057 0.00167
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX -0.00132 0.00408 0.00115 -0.00210 -0.00981
38 5PY -0.00062 0.00156 0.00059 0.00385 0.00495
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00013 -0.00022 -0.00005 0.00050 0.00131
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 -0.00054 0.00106 0.00029 0.00008 -0.00138
44 6D-2 0.00002 -0.00012 -0.00001 0.00036 0.00079
45 3 Cl 1S 0.00065 -0.00162 -0.00066 -0.00538 -0.00016
46 2S -0.00257 0.00700 0.00266 0.01975 -0.00020
47 3S 0.00613 -0.01452 -0.00594 -0.03877 -0.00278
48 4S 0.00141 -0.00444 -0.00136 -0.00576 0.00024
49 5S 0.00778 -0.02029 -0.00600 -0.02864 0.00314
50 6PX -0.00090 0.00203 0.00087 0.00004 0.00610
51 6PY 0.00453 -0.01176 -0.00207 -0.00219 0.00183
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00226 -0.00477 -0.00212 -0.00068 -0.01452
54 7PY -0.00632 0.01720 0.00208 0.00562 -0.00529
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74 12F-1 -0.00006 0.00000 0.00000 0.00000 -0.00005
75 12F+2 0.00000 0.00003 0.00001 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00001 0.00000 0.00000 0.00002 0.00000
78 12F-3 -0.00007 0.00000 0.00000 0.00001 -0.00006
31 32 33 34 35
31 2 H 1S 0.03456
32 2S 0.05079 0.07924
33 3S 0.00866 0.01392 0.00357
34 4PX 0.00385 0.00538 0.00089 0.00045
35 4PY -0.00077 -0.00110 0.00005 -0.00008 0.00008
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00674 0.01044 0.00188 0.00075 -0.00010
38 5PY -0.00193 -0.00333 0.00005 -0.00019 0.00018
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00108 0.00158 0.00033 0.00012 -0.00001
44 6D-2 -0.00037 -0.00055 0.00000 -0.00004 0.00003
45 3 Cl 1S -0.00047 0.00023 0.00033 -0.00005 -0.00005
46 2S 0.00189 -0.00076 -0.00152 0.00021 0.00010
47 3S -0.00322 0.00110 0.00209 -0.00043 -0.00037
48 4S -0.00049 0.00040 0.00082 -0.00008 0.00009
49 5S -0.00266 0.00253 0.00454 -0.00037 0.00054
50 6PX -0.00469 -0.00332 -0.00375 -0.00025 -0.00014
51 6PY 0.00392 0.00822 0.00706 0.00030 0.00129
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.01087 0.00749 0.00852 0.00056 0.00018
54 7PY -0.00877 -0.01929 -0.01471 -0.00090 -0.00255
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 8PX 0.00538 0.00398 0.00408 0.00029 0.00008
57 8PY -0.00391 -0.00880 -0.00641 -0.00041 -0.00109
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.01125 0.01210 0.00654 0.00079 -0.00001
60 9PY -0.00466 -0.00797 -0.00539 -0.00056 -0.00086
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 10D 0 0.00029 0.00111 0.00087 0.00000 0.00015
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00076 0.00233 0.00158 0.00004 0.00026
66 10D-2 -0.00244 -0.00409 -0.00055 -0.00024 0.00010
67 11D 0 0.00055 0.00143 0.00119 0.00003 0.00020
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00123 0.00317 0.00197 0.00008 0.00030
71 11D-2 -0.00348 -0.00591 -0.00067 -0.00033 0.00018
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00033 0.00059 0.00005 0.00003 -0.00002
74 12F-1 0.00012 0.00054 0.00048 0.00000 0.00009
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00126 0.00224 0.00021 0.00013 -0.00006
78 12F-3 0.00026 0.00093 0.00061 0.00000 0.00010
36 37 38 39 40
36 4PZ 0.00010
37 5PX 0.00000 0.00161
38 5PY 0.00000 -0.00042 0.00057
39 5PZ 0.00031 0.00000 0.00000 0.00098
40 6D 0 0.00000 -0.00018 0.00007 0.00000 0.00002
41 6D+1 0.00005 0.00000 0.00000 0.00017 0.00000
42 6D-1 -0.00001 0.00000 0.00000 -0.00003 0.00000
43 6D+2 0.00000 0.00023 -0.00002 0.00000 -0.00002
44 6D-2 0.00000 -0.00006 0.00008 0.00000 0.00001
45 3 Cl 1S 0.00000 0.00024 -0.00014 0.00000 -0.00001
46 2S 0.00000 -0.00095 0.00035 0.00000 0.00004
47 3S 0.00000 0.00125 -0.00094 0.00000 -0.00012
48 4S 0.00000 0.00028 0.00014 0.00000 -0.00002
49 5S 0.00000 0.00209 0.00071 0.00000 -0.00013
50 6PX 0.00000 0.00254 -0.00254 0.00000 -0.00025
51 6PY 0.00000 0.00231 0.00253 0.00000 -0.00020
52 6PZ 0.00024 0.00000 0.00000 0.00052 0.00000
53 7PX 0.00000 -0.00582 0.00574 0.00000 0.00066
54 7PY 0.00000 -0.00528 -0.00524 0.00000 0.00025
55 7PZ -0.00059 0.00000 0.00000 -0.00146 0.00000
56 8PX 0.00000 -0.00265 0.00266 0.00000 0.00030
57 8PY 0.00000 -0.00239 -0.00219 0.00000 0.00011
58 8PZ -0.00029 0.00000 0.00000 -0.00071 0.00000
59 9PX 0.00000 -0.00271 0.00317 0.00000 0.00029
60 9PY 0.00000 -0.00204 -0.00192 0.00000 0.00010
61 9PZ -0.00071 0.00000 0.00000 -0.00199 0.00000
62 10D 0 0.00000 0.00027 0.00029 0.00000 -0.00001
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00021 0.00000 0.00000 0.00067 0.00000
65 10D+2 0.00000 0.00052 0.00047 0.00000 -0.00003
66 10D-2 0.00000 -0.00048 0.00030 0.00000 0.00007
67 11D 0 0.00000 0.00031 0.00044 0.00000 -0.00001
68 11D+1 -0.00002 0.00000 0.00000 -0.00005 0.00000
69 11D-1 0.00033 0.00000 0.00000 0.00104 0.00000
70 11D+2 0.00000 0.00068 0.00057 0.00000 -0.00004
71 11D-2 0.00000 -0.00067 0.00053 0.00000 0.00010
72 12F 0 -0.00007 0.00000 0.00000 -0.00023 0.00000
73 12F+1 0.00000 0.00010 -0.00007 0.00000 -0.00001
74 12F-1 0.00000 0.00013 0.00017 0.00000 0.00000
75 12F+2 -0.00009 0.00000 0.00000 -0.00030 0.00000
76 12F-2 -0.00001 0.00000 0.00000 -0.00002 0.00000
77 12F+3 0.00000 0.00034 -0.00024 0.00000 -0.00005
78 12F-3 0.00000 0.00020 0.00017 0.00000 -0.00001
41 42 43 44 45
41 6D+1 0.00003
42 6D-1 -0.00001 0.00000
43 6D+2 0.00000 0.00000 0.00004
44 6D-2 0.00000 0.00000 -0.00001 0.00001
45 3 Cl 1S 0.00000 0.00000 0.00000 -0.00003 1.08527
46 2S 0.00000 0.00000 0.00000 0.00008 -0.29970
47 3S 0.00000 0.00000 -0.00008 -0.00025 0.05420
48 4S 0.00000 0.00000 0.00002 0.00002 -0.01636
49 5S 0.00000 0.00000 0.00015 0.00012 0.03328
50 6PX 0.00000 0.00000 -0.00009 -0.00004 -0.00023
51 6PY 0.00000 0.00000 0.00042 0.00041 0.00291
52 6PZ 0.00006 0.00017 0.00000 0.00000 0.00000
53 7PX 0.00000 0.00000 0.00023 0.00022 0.00035
54 7PY 0.00000 0.00000 -0.00104 -0.00092 -0.00505
55 7PZ -0.00019 -0.00033 0.00000 0.00000 0.00000
56 8PX 0.00000 0.00000 0.00012 0.00010 0.00030
57 8PY 0.00000 0.00000 -0.00046 -0.00039 -0.00324
58 8PZ -0.00009 -0.00015 0.00000 0.00000 0.00000
59 9PX 0.00000 0.00000 0.00027 0.00008 0.00021
60 9PY 0.00000 0.00000 -0.00042 -0.00031 -0.00276
61 9PZ -0.00030 -0.00017 0.00000 0.00000 0.00000
62 10D 0 0.00000 0.00000 0.00005 0.00005 0.00024
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00012 -0.00002 0.00000 0.00000 0.00000
65 10D+2 0.00000 0.00000 0.00010 0.00009 0.00043
66 10D-2 0.00000 0.00000 -0.00006 0.00005 -0.00001
67 11D 0 0.00000 0.00000 0.00007 0.00007 0.00001
68 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00018 -0.00003 0.00000 0.00000 0.00000
70 11D+2 0.00000 0.00000 0.00013 0.00011 0.00022
71 11D-2 0.00000 0.00000 -0.00008 0.00008 -0.00017
72 12F 0 -0.00004 0.00001 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00001 -0.00001 0.00001
74 12F-1 0.00000 0.00000 0.00003 0.00003 -0.00014
75 12F+2 -0.00005 0.00001 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00003 -0.00003 0.00003
78 12F-3 0.00000 0.00000 0.00004 0.00004 -0.00012
46 47 48 49 50
46 2S 1.05594
47 3S -0.19910 0.38093
48 4S 0.05408 0.04520 0.01205
49 5S -0.12441 0.24579 0.03148 0.17099
50 6PX 0.00001 -0.00347 -0.00045 0.00570 1.01722
51 6PY -0.01369 0.01813 0.00714 0.02859 0.00070
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00062 0.00686 0.00068 -0.01339 -0.15355
54 7PY 0.02337 -0.03738 -0.01084 -0.06345 -0.00042
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 8PX -0.00021 0.00404 0.00041 -0.00567 -0.01418
57 8PY 0.01351 -0.01950 -0.00482 -0.02985 -0.00105
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.00047 0.00422 0.00042 -0.00843 -0.09142
60 9PY 0.01166 -0.01955 -0.00445 -0.02580 0.00186
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 10D 0 -0.00113 0.00069 0.00043 0.00282 0.00002
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 -0.00204 0.00139 0.00077 0.00502 0.00007
66 10D-2 -0.00001 -0.00024 0.00003 0.00025 0.00074
67 11D 0 -0.00042 0.00108 0.00067 0.00361 -0.00122
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 -0.00148 0.00342 0.00129 0.00710 -0.00022
71 11D-2 0.00049 -0.00131 -0.00001 0.00010 -0.00085
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 -0.00003 0.00007 0.00000 0.00005 0.00057
74 12F-1 0.00035 -0.00093 0.00011 0.00072 -0.00012
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 -0.00009 0.00021 -0.00001 0.00009 0.00161
78 12F-3 0.00022 -0.00068 0.00019 0.00118 0.00014
51 52 53 54 55
51 6PY 0.97648
52 6PZ 0.00000 1.01775
53 7PX -0.00170 0.00000 0.32045
54 7PY -0.07532 0.00000 0.00173 0.14228
55 7PZ 0.00000 -0.15442 0.00000 0.00000 0.32223
56 8PX -0.00076 0.00000 0.14907 0.00051 0.00000
57 8PY 0.03023 0.00000 0.00250 0.06149 0.00000
58 8PZ 0.00000 -0.01492 0.00000 0.00000 0.15044
59 9PX -0.00064 0.00000 0.20017 0.00038 0.00000
60 9PY -0.02257 0.00000 -0.00390 0.05010 0.00000
61 9PZ 0.00000 -0.09154 0.00000 0.00000 0.20046
62 10D 0 0.00343 0.00000 -0.00003 -0.00822 0.00000
63 10D+1 0.00000 0.00002 0.00000 0.00000 -0.00011
64 10D-1 0.00000 0.00126 0.00000 0.00000 -0.00118
65 10D+2 0.00598 0.00000 -0.00029 -0.01433 0.00000
66 10D-2 0.00038 0.00000 0.00005 -0.00100 0.00000
67 11D 0 0.00582 0.00000 0.00259 -0.01071 0.00000
68 11D+1 0.00000 0.00110 0.00000 0.00000 -0.00234
69 11D-1 0.00000 0.00097 0.00000 0.00000 -0.00326
70 11D+2 0.00965 0.00000 0.00051 -0.01745 0.00000
71 11D-2 0.00132 0.00000 0.00075 -0.00280 0.00000
72 12F 0 0.00000 0.00107 0.00000 0.00000 -0.00245
73 12F+1 -0.00007 0.00000 -0.00130 0.00018 0.00000
74 12F-1 0.00218 0.00000 0.00025 -0.00447 0.00000
75 12F+2 0.00000 0.00113 0.00000 0.00000 -0.00259
76 12F-2 0.00000 0.00022 0.00000 0.00000 -0.00049
77 12F+3 -0.00026 0.00000 -0.00369 0.00062 0.00000
78 12F-3 0.00267 0.00000 -0.00032 -0.00540 0.00000
56 57 58 59 60
56 8PX 0.07283
57 8PY 0.00102 0.03084
58 8PZ 0.00000 0.00000 0.07370
59 9PX 0.09344 0.00121 0.00000 0.12581
60 9PY -0.00195 0.02192 0.00000 -0.00266 0.01819
61 9PZ 0.00000 0.00000 0.09389 0.00000 0.00000
62 10D 0 0.00000 -0.00361 0.00000 0.00006 -0.00277
63 10D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
64 10D-1 0.00000 0.00000 -0.00052 0.00000 0.00000
65 10D+2 -0.00011 -0.00630 0.00000 0.00000 -0.00484
66 10D-2 0.00004 -0.00041 0.00000 -0.00040 -0.00038
67 11D 0 0.00123 -0.00459 0.00000 0.00169 -0.00370
68 11D+1 0.00000 0.00000 -0.00109 0.00000 0.00000
69 11D-1 0.00000 0.00000 -0.00158 0.00000 0.00000
70 11D+2 0.00028 -0.00752 0.00000 0.00055 -0.00597
71 11D-2 0.00028 -0.00115 0.00000 -0.00019 -0.00103
72 12F 0 0.00000 0.00000 -0.00114 0.00000 0.00000
73 12F+1 -0.00061 0.00007 0.00000 -0.00075 0.00008
74 12F-1 0.00012 -0.00193 0.00000 0.00019 -0.00148
75 12F+2 0.00000 0.00000 -0.00121 0.00000 0.00000
76 12F-2 0.00000 0.00000 -0.00023 0.00000 0.00000
77 12F+3 -0.00171 0.00023 0.00000 -0.00205 0.00028
78 12F-3 -0.00014 -0.00234 0.00000 -0.00012 -0.00177
61 62 63 64 65
61 9PZ 0.12593
62 10D 0 0.00000 0.00051
63 10D+1 -0.00007 0.00000 0.00000
64 10D-1 -0.00147 0.00000 0.00000 0.00046
65 10D+2 0.00000 0.00089 0.00000 0.00000 0.00155
66 10D-2 0.00000 0.00003 0.00000 0.00000 0.00004
67 11D 0 0.00000 0.00065 0.00000 0.00000 0.00113
68 11D+1 -0.00139 0.00000 0.00000 -0.00003 0.00000
69 11D-1 -0.00318 0.00000 0.00000 0.00072 0.00000
70 11D+2 0.00000 0.00106 0.00000 0.00000 0.00185
71 11D-2 0.00000 0.00012 0.00000 0.00000 0.00018
72 12F 0 -0.00125 0.00000 0.00000 -0.00016 0.00000
73 12F+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
74 12F-1 0.00000 0.00028 0.00000 0.00000 0.00049
75 12F+2 -0.00127 0.00000 0.00000 -0.00020 0.00000
76 12F-2 -0.00028 0.00000 0.00000 -0.00001 0.00000
77 12F+3 0.00000 -0.00002 0.00000 0.00000 -0.00003
78 12F-3 0.00000 0.00035 0.00000 0.00000 0.00061
66 67 68 69 70
66 10D-2 0.00027
67 11D 0 0.00006 0.00085
68 11D+1 0.00000 0.00000 0.00002
69 11D-1 0.00000 0.00000 -0.00004 0.00112
70 11D+2 0.00003 0.00136 0.00000 0.00000 0.00224
71 11D-2 0.00042 0.00020 0.00000 0.00000 0.00020
72 12F 0 0.00000 0.00000 0.00003 -0.00023 0.00000
73 12F+1 -0.00004 -0.00002 0.00000 0.00000 -0.00001
74 12F-1 0.00002 0.00036 0.00000 0.00000 0.00059
75 12F+2 0.00000 0.00000 0.00004 -0.00030 0.00000
76 12F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
77 12F+3 -0.00015 -0.00007 0.00000 0.00000 -0.00003
78 12F-3 0.00000 0.00043 0.00000 0.00000 0.00072
71 72 73 74 75
71 11D-2 0.00067
72 12F 0 0.00000 0.00008
73 12F+1 -0.00007 0.00000 0.00001
74 12F-1 0.00008 0.00000 -0.00001 0.00016
75 12F+2 0.00000 0.00010 0.00000 0.00000 0.00012
76 12F-2 0.00000 0.00001 0.00000 0.00000 0.00001
77 12F+3 -0.00025 0.00000 0.00004 -0.00002 0.00000
78 12F-3 0.00006 0.00000 0.00000 0.00020 0.00000
76 77 78
76 12F-2 0.00000
77 12F+3 0.00000 0.00013
78 12F-3 0.00000 0.00000 0.00024
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00051
2 2S -0.12235 0.28473
3 3S 0.01047 0.07872 0.02392
4 4S -0.07677 0.19843 0.05608 0.16253
5 5PX -0.01130 0.02885 0.00926 0.06525 0.09744
6 5PY -0.01016 0.02225 0.00816 0.02291 0.00727
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.00964 0.03257 0.01073 0.07817 0.11964
9 6PY -0.00819 0.02240 0.00900 0.02580 0.00922
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.01214 0.03333 0.01053 0.05512 0.07045
12 7PY -0.00909 0.02187 0.00787 0.02464 0.01576
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00021 -0.00029 -0.00003 0.00070 0.00168
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00017 0.00060 0.00020 -0.00064 -0.00264
18 8D-2 0.00033 -0.00085 -0.00026 -0.00059 0.00016
19 9D 0 0.00088 -0.00104 -0.00010 0.00128 0.00342
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00008 -0.00041 0.00002 -0.00199 -0.00530
23 9D-2 0.00137 -0.00323 -0.00101 -0.00425 -0.00355
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.00014 0.00014 0.00002 -0.00044 -0.00112
26 10F-1 -0.00012 0.00027 0.00003 0.00003 -0.00001
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00028 -0.00054 -0.00015 -0.00051 -0.00022
30 10F-3 -0.00041 0.00094 0.00023 0.00043 -0.00019
31 2 H 1S -0.01179 0.02809 0.00739 -0.00500 -0.05054
32 2S -0.00411 0.00836 0.00174 -0.03321 -0.08279
33 3S 0.00021 -0.00175 -0.00038 -0.00653 -0.01278
34 4PX -0.00200 0.00546 0.00149 0.00124 -0.00499
35 4PY 0.00014 -0.00057 -0.00009 0.00057 0.00167
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX -0.00132 0.00408 0.00115 -0.00210 -0.00981
38 5PY -0.00062 0.00156 0.00059 0.00385 0.00495
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00013 -0.00022 -0.00005 0.00050 0.00131
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 -0.00054 0.00106 0.00029 0.00008 -0.00138
44 6D-2 0.00002 -0.00012 -0.00001 0.00036 0.00079
45 3 Cl 1S 0.00065 -0.00162 -0.00066 -0.00538 -0.00016
46 2S -0.00257 0.00700 0.00266 0.01975 -0.00020
47 3S 0.00613 -0.01452 -0.00594 -0.03877 -0.00278
48 4S 0.00141 -0.00444 -0.00136 -0.00576 0.00024
49 5S 0.00778 -0.02029 -0.00600 -0.02864 0.00314
50 6PX -0.00090 0.00203 0.00087 0.00004 0.00610
51 6PY 0.00453 -0.01176 -0.00207 -0.00219 0.00183
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00226 -0.00477 -0.00212 -0.00068 -0.01452
54 7PY -0.00632 0.01720 0.00208 0.00562 -0.00529
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 8PX 0.00107 -0.00233 -0.00103 -0.00069 -0.00731
57 8PY -0.00351 0.00822 0.00110 0.00366 -0.00182
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.00239 -0.00593 -0.00224 -0.00637 -0.01758
60 9PY 0.00123 -0.00374 -0.00196 -0.00397 -0.00180
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 10D 0 0.00151 -0.00382 -0.00090 -0.00222 -0.00007
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00260 -0.00658 -0.00155 -0.00405 -0.00055
66 10D-2 -0.00072 0.00203 0.00065 0.00379 0.00504
67 11D 0 0.00119 -0.00340 -0.00074 -0.00171 0.00010
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00246 -0.00691 -0.00161 -0.00444 -0.00093
71 11D-2 -0.00126 0.00351 0.00113 0.00618 0.00767
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45 3 Cl 1S -0.00047 0.00023 0.00033 -0.00005 -0.00005
46 2S 0.00189 -0.00076 -0.00152 0.00021 0.00010
47 3S -0.00322 0.00110 0.00209 -0.00043 -0.00037
48 4S -0.00049 0.00040 0.00082 -0.00008 0.00009
49 5S -0.00266 0.00253 0.00454 -0.00037 0.00054
50 6PX -0.00469 -0.00332 -0.00375 -0.00025 -0.00014
51 6PY 0.00392 0.00822 0.00706 0.00030 0.00129
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.01087 0.00749 0.00852 0.00056 0.00018
54 7PY -0.00877 -0.01929 -0.01471 -0.00090 -0.00255
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 8PX 0.00538 0.00398 0.00408 0.00029 0.00008
57 8PY -0.00391 -0.00880 -0.00641 -0.00041 -0.00109
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.01125 0.01210 0.00654 0.00079 -0.00001
60 9PY -0.00466 -0.00797 -0.00539 -0.00056 -0.00086
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 10D 0 0.00029 0.00111 0.00087 0.00000 0.00015
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00076 0.00233 0.00158 0.00004 0.00026
66 10D-2 -0.00244 -0.00409 -0.00055 -0.00024 0.00010
67 11D 0 0.00055 0.00143 0.00119 0.00003 0.00020
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00123 0.00317 0.00197 0.00008 0.00030
71 11D-2 -0.00348 -0.00591 -0.00067 -0.00033 0.00018
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00033 0.00059 0.00005 0.00003 -0.00002
74 12F-1 0.00012 0.00054 0.00048 0.00000 0.00009
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00126 0.00224 0.00021 0.00013 -0.00006
78 12F-3 0.00026 0.00093 0.00061 0.00000 0.00010
36 37 38 39 40
36 4PZ 0.00010
37 5PX 0.00000 0.00161
38 5PY 0.00000 -0.00042 0.00057
39 5PZ 0.00031 0.00000 0.00000 0.00098
40 6D 0 0.00000 -0.00018 0.00007 0.00000 0.00002
41 6D+1 0.00005 0.00000 0.00000 0.00017 0.00000
42 6D-1 -0.00001 0.00000 0.00000 -0.00003 0.00000
43 6D+2 0.00000 0.00023 -0.00002 0.00000 -0.00002
44 6D-2 0.00000 -0.00006 0.00008 0.00000 0.00001
45 3 Cl 1S 0.00000 0.00024 -0.00014 0.00000 -0.00001
46 2S 0.00000 -0.00095 0.00035 0.00000 0.00004
47 3S 0.00000 0.00125 -0.00094 0.00000 -0.00012
48 4S 0.00000 0.00028 0.00014 0.00000 -0.00002
49 5S 0.00000 0.00209 0.00071 0.00000 -0.00013
50 6PX 0.00000 0.00254 -0.00254 0.00000 -0.00025
51 6PY 0.00000 0.00231 0.00253 0.00000 -0.00020
52 6PZ 0.00024 0.00000 0.00000 0.00052 0.00000
53 7PX 0.00000 -0.00582 0.00574 0.00000 0.00066
54 7PY 0.00000 -0.00528 -0.00524 0.00000 0.00025
55 7PZ -0.00059 0.00000 0.00000 -0.00146 0.00000
56 8PX 0.00000 -0.00265 0.00266 0.00000 0.00030
57 8PY 0.00000 -0.00239 -0.00219 0.00000 0.00011
58 8PZ -0.00029 0.00000 0.00000 -0.00071 0.00000
59 9PX 0.00000 -0.00271 0.00317 0.00000 0.00029
60 9PY 0.00000 -0.00204 -0.00192 0.00000 0.00010
61 9PZ -0.00071 0.00000 0.00000 -0.00199 0.00000
62 10D 0 0.00000 0.00027 0.00029 0.00000 -0.00001
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00021 0.00000 0.00000 0.00067 0.00000
65 10D+2 0.00000 0.00052 0.00047 0.00000 -0.00003
66 10D-2 0.00000 -0.00048 0.00030 0.00000 0.00007
67 11D 0 0.00000 0.00031 0.00044 0.00000 -0.00001
68 11D+1 -0.00002 0.00000 0.00000 -0.00005 0.00000
69 11D-1 0.00033 0.00000 0.00000 0.00104 0.00000
70 11D+2 0.00000 0.00068 0.00057 0.00000 -0.00004
71 11D-2 0.00000 -0.00067 0.00053 0.00000 0.00010
72 12F 0 -0.00007 0.00000 0.00000 -0.00023 0.00000
73 12F+1 0.00000 0.00010 -0.00007 0.00000 -0.00001
74 12F-1 0.00000 0.00013 0.00017 0.00000 0.00000
75 12F+2 -0.00009 0.00000 0.00000 -0.00030 0.00000
76 12F-2 -0.00001 0.00000 0.00000 -0.00002 0.00000
77 12F+3 0.00000 0.00034 -0.00024 0.00000 -0.00005
78 12F-3 0.00000 0.00020 0.00017 0.00000 -0.00001
41 42 43 44 45
41 6D+1 0.00003
42 6D-1 -0.00001 0.00000
43 6D+2 0.00000 0.00000 0.00004
44 6D-2 0.00000 0.00000 -0.00001 0.00001
45 3 Cl 1S 0.00000 0.00000 0.00000 -0.00003 1.08527
46 2S 0.00000 0.00000 0.00000 0.00008 -0.29970
47 3S 0.00000 0.00000 -0.00008 -0.00025 0.05420
48 4S 0.00000 0.00000 0.00002 0.00002 -0.01636
49 5S 0.00000 0.00000 0.00015 0.00012 0.03328
50 6PX 0.00000 0.00000 -0.00009 -0.00004 -0.00023
51 6PY 0.00000 0.00000 0.00042 0.00041 0.00291
52 6PZ 0.00006 0.00017 0.00000 0.00000 0.00000
53 7PX 0.00000 0.00000 0.00023 0.00022 0.00035
54 7PY 0.00000 0.00000 -0.00104 -0.00092 -0.00505
55 7PZ -0.00019 -0.00033 0.00000 0.00000 0.00000
56 8PX 0.00000 0.00000 0.00012 0.00010 0.00030
57 8PY 0.00000 0.00000 -0.00046 -0.00039 -0.00324
58 8PZ -0.00009 -0.00015 0.00000 0.00000 0.00000
59 9PX 0.00000 0.00000 0.00027 0.00008 0.00021
60 9PY 0.00000 0.00000 -0.00042 -0.00031 -0.00276
61 9PZ -0.00030 -0.00017 0.00000 0.00000 0.00000
62 10D 0 0.00000 0.00000 0.00005 0.00005 0.00024
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00012 -0.00002 0.00000 0.00000 0.00000
65 10D+2 0.00000 0.00000 0.00010 0.00009 0.00043
66 10D-2 0.00000 0.00000 -0.00006 0.00005 -0.00001
67 11D 0 0.00000 0.00000 0.00007 0.00007 0.00001
68 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00018 -0.00003 0.00000 0.00000 0.00000
70 11D+2 0.00000 0.00000 0.00013 0.00011 0.00022
71 11D-2 0.00000 0.00000 -0.00008 0.00008 -0.00017
72 12F 0 -0.00004 0.00001 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00001 -0.00001 0.00001
74 12F-1 0.00000 0.00000 0.00003 0.00003 -0.00014
75 12F+2 -0.00005 0.00001 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00003 -0.00003 0.00003
78 12F-3 0.00000 0.00000 0.00004 0.00004 -0.00012
46 47 48 49 50
46 2S 1.05594
47 3S -0.19910 0.38093
48 4S 0.05408 0.04520 0.01205
49 5S -0.12441 0.24579 0.03148 0.17099
50 6PX 0.00001 -0.00347 -0.00045 0.00570 1.01722
51 6PY -0.01369 0.01813 0.00714 0.02859 0.00070
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00062 0.00686 0.00068 -0.01339 -0.15355
54 7PY 0.02337 -0.03738 -0.01084 -0.06345 -0.00042
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 8PX -0.00021 0.00404 0.00041 -0.00567 -0.01418
57 8PY 0.01351 -0.01950 -0.00482 -0.02985 -0.00105
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.00047 0.00422 0.00042 -0.00843 -0.09142
60 9PY 0.01166 -0.01955 -0.00445 -0.02580 0.00186
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 10D 0 -0.00113 0.00069 0.00043 0.00282 0.00002
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 -0.00204 0.00139 0.00077 0.00502 0.00007
66 10D-2 -0.00001 -0.00024 0.00003 0.00025 0.00074
67 11D 0 -0.00042 0.00108 0.00067 0.00361 -0.00122
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 -0.00148 0.00342 0.00129 0.00710 -0.00022
71 11D-2 0.00049 -0.00131 -0.00001 0.00010 -0.00085
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 -0.00003 0.00007 0.00000 0.00005 0.00057
74 12F-1 0.00035 -0.00093 0.00011 0.00072 -0.00012
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 -0.00009 0.00021 -0.00001 0.00009 0.00161
78 12F-3 0.00022 -0.00068 0.00019 0.00118 0.00014
51 52 53 54 55
51 6PY 0.97648
52 6PZ 0.00000 1.01775
53 7PX -0.00170 0.00000 0.32045
54 7PY -0.07532 0.00000 0.00173 0.14228
55 7PZ 0.00000 -0.15442 0.00000 0.00000 0.32223
56 8PX -0.00076 0.00000 0.14907 0.00051 0.00000
57 8PY 0.03023 0.00000 0.00250 0.06149 0.00000
58 8PZ 0.00000 -0.01492 0.00000 0.00000 0.15044
59 9PX -0.00064 0.00000 0.20017 0.00038 0.00000
60 9PY -0.02257 0.00000 -0.00390 0.05010 0.00000
61 9PZ 0.00000 -0.09154 0.00000 0.00000 0.20046
62 10D 0 0.00343 0.00000 -0.00003 -0.00822 0.00000
63 10D+1 0.00000 0.00002 0.00000 0.00000 -0.00011
64 10D-1 0.00000 0.00126 0.00000 0.00000 -0.00118
65 10D+2 0.00598 0.00000 -0.00029 -0.01433 0.00000
66 10D-2 0.00038 0.00000 0.00005 -0.00100 0.00000
67 11D 0 0.00582 0.00000 0.00259 -0.01071 0.00000
68 11D+1 0.00000 0.00110 0.00000 0.00000 -0.00234
69 11D-1 0.00000 0.00097 0.00000 0.00000 -0.00326
70 11D+2 0.00965 0.00000 0.00051 -0.01745 0.00000
71 11D-2 0.00132 0.00000 0.00075 -0.00280 0.00000
72 12F 0 0.00000 0.00107 0.00000 0.00000 -0.00245
73 12F+1 -0.00007 0.00000 -0.00130 0.00018 0.00000
74 12F-1 0.00218 0.00000 0.00025 -0.00447 0.00000
75 12F+2 0.00000 0.00113 0.00000 0.00000 -0.00259
76 12F-2 0.00000 0.00022 0.00000 0.00000 -0.00049
77 12F+3 -0.00026 0.00000 -0.00369 0.00062 0.00000
78 12F-3 0.00267 0.00000 -0.00032 -0.00540 0.00000
56 57 58 59 60
56 8PX 0.07283
57 8PY 0.00102 0.03084
58 8PZ 0.00000 0.00000 0.07370
59 9PX 0.09344 0.00121 0.00000 0.12581
60 9PY -0.00195 0.02192 0.00000 -0.00266 0.01819
61 9PZ 0.00000 0.00000 0.09389 0.00000 0.00000
62 10D 0 0.00000 -0.00361 0.00000 0.00006 -0.00277
63 10D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
64 10D-1 0.00000 0.00000 -0.00052 0.00000 0.00000
65 10D+2 -0.00011 -0.00630 0.00000 0.00000 -0.00484
66 10D-2 0.00004 -0.00041 0.00000 -0.00040 -0.00038
67 11D 0 0.00123 -0.00459 0.00000 0.00169 -0.00370
68 11D+1 0.00000 0.00000 -0.00109 0.00000 0.00000
69 11D-1 0.00000 0.00000 -0.00158 0.00000 0.00000
70 11D+2 0.00028 -0.00752 0.00000 0.00055 -0.00597
71 11D-2 0.00028 -0.00115 0.00000 -0.00019 -0.00103
72 12F 0 0.00000 0.00000 -0.00114 0.00000 0.00000
73 12F+1 -0.00061 0.00007 0.00000 -0.00075 0.00008
74 12F-1 0.00012 -0.00193 0.00000 0.00019 -0.00148
75 12F+2 0.00000 0.00000 -0.00121 0.00000 0.00000
76 12F-2 0.00000 0.00000 -0.00023 0.00000 0.00000
77 12F+3 -0.00171 0.00023 0.00000 -0.00205 0.00028
78 12F-3 -0.00014 -0.00234 0.00000 -0.00012 -0.00177
61 62 63 64 65
61 9PZ 0.12593
62 10D 0 0.00000 0.00051
63 10D+1 -0.00007 0.00000 0.00000
64 10D-1 -0.00147 0.00000 0.00000 0.00046
65 10D+2 0.00000 0.00089 0.00000 0.00000 0.00155
66 10D-2 0.00000 0.00003 0.00000 0.00000 0.00004
67 11D 0 0.00000 0.00065 0.00000 0.00000 0.00113
68 11D+1 -0.00139 0.00000 0.00000 -0.00003 0.00000
69 11D-1 -0.00318 0.00000 0.00000 0.00072 0.00000
70 11D+2 0.00000 0.00106 0.00000 0.00000 0.00185
71 11D-2 0.00000 0.00012 0.00000 0.00000 0.00018
72 12F 0 -0.00125 0.00000 0.00000 -0.00016 0.00000
73 12F+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
74 12F-1 0.00000 0.00028 0.00000 0.00000 0.00049
75 12F+2 -0.00127 0.00000 0.00000 -0.00020 0.00000
76 12F-2 -0.00028 0.00000 0.00000 -0.00001 0.00000
77 12F+3 0.00000 -0.00002 0.00000 0.00000 -0.00003
78 12F-3 0.00000 0.00035 0.00000 0.00000 0.00061
66 67 68 69 70
66 10D-2 0.00027
67 11D 0 0.00006 0.00085
68 11D+1 0.00000 0.00000 0.00002
69 11D-1 0.00000 0.00000 -0.00004 0.00112
70 11D+2 0.00003 0.00136 0.00000 0.00000 0.00224
71 11D-2 0.00042 0.00020 0.00000 0.00000 0.00020
72 12F 0 0.00000 0.00000 0.00003 -0.00023 0.00000
73 12F+1 -0.00004 -0.00002 0.00000 0.00000 -0.00001
74 12F-1 0.00002 0.00036 0.00000 0.00000 0.00059
75 12F+2 0.00000 0.00000 0.00004 -0.00030 0.00000
76 12F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
77 12F+3 -0.00015 -0.00007 0.00000 0.00000 -0.00003
78 12F-3 0.00000 0.00043 0.00000 0.00000 0.00072
71 72 73 74 75
71 11D-2 0.00067
72 12F 0 0.00000 0.00008
73 12F+1 -0.00007 0.00000 0.00001
74 12F-1 0.00008 0.00000 -0.00001 0.00016
75 12F+2 0.00000 0.00010 0.00000 0.00000 0.00012
76 12F-2 0.00000 0.00001 0.00000 0.00000 0.00001
77 12F+3 -0.00025 0.00000 0.00004 -0.00002 0.00000
78 12F-3 0.00006 0.00000 0.00000 0.00020 0.00000
76 77 78
76 12F-2 0.00000
77 12F+3 0.00000 0.00013
78 12F-3 0.00000 0.00000 0.00024
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00102
2 2S -0.02511 0.56946
3 3S 0.01109 0.11879 0.04784
4 4S -0.02270 0.32916 0.05870 0.32507
5 5PX 0.00000 0.00000 0.00000 0.00000 0.19488
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.14361
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02877
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00027 0.01210 0.00121 -0.00311 0.00965
32 2S -0.00053 0.00738 0.00086 -0.04114 0.02009
33 3S 0.00002 -0.00147 -0.00017 -0.00902 0.00096
34 4PX -0.00012 0.00305 0.00051 0.00046 0.00199
35 4PY 0.00000 0.00007 0.00001 -0.00005 0.00018
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX -0.00034 0.00477 0.00098 -0.00208 0.00266
38 5PY 0.00003 -0.00040 -0.00011 -0.00084 0.00056
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 -0.00001 0.00006 0.00002 -0.00005 0.00036
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 -0.00009 0.00048 0.00015 0.00001 0.00056
44 6D-2 0.00000 0.00003 0.00000 -0.00003 0.00021
45 3 Cl 1S 0.00000 0.00000 0.00000 -0.00005 0.00000
46 2S 0.00000 0.00003 0.00000 0.00133 0.00000
47 3S 0.00004 -0.00214 -0.00027 -0.01586 0.00000
48 4S 0.00000 -0.00014 0.00000 -0.00111 0.00000
49 5S 0.00033 -0.00744 -0.00106 -0.02038 0.00000
50 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 6PY 0.00000 -0.00005 0.00000 -0.00008 0.00000
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00000 0.00000 0.00000 0.00000 -0.00034
54 7PY -0.00022 0.00671 0.00035 0.00359 0.00000
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 8PX 0.00000 0.00000 0.00000 0.00000 -0.00001
57 8PY 0.00000 0.00062 0.00001 0.00084 0.00000
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.00000 0.00000 0.00000 0.00000 -0.00116
60 9PY 0.00014 -0.00301 -0.00087 -0.00465 0.00000
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 10D 0 0.00000 0.00021 0.00001 0.00017 0.00000
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00000 0.00062 0.00003 0.00055 0.00000
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00002
67 11D 0 -0.00006 0.00108 0.00014 0.00053 0.00000
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 -0.00020 0.00379 0.00051 0.00240 0.00000
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00072
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00001
74 12F-1 -0.00001 0.00038 0.00004 0.00012 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00012
78 12F-3 -0.00002 0.00070 0.00009 0.00026 0.00000
6 7 8 9 10
6 5PY 0.12809
7 5PZ 0.00000 0.27130
8 6PX 0.00000 0.00000 0.29388
9 6PY 0.10232 0.00000 0.00000 0.22732
10 6PZ 0.00000 0.20613 0.00000 0.00000 0.43482
11 7PX 0.00000 0.00000 0.11256 0.00000 0.00000
12 7PY 0.02264 0.00000 0.00000 0.09580 0.00000
13 7PZ 0.00000 0.05508 0.00000 0.00000 0.22181
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10D-2 0.00000 0.00001 0.00003 0.00000 0.00000
67 11D 0 0.00000 -0.00004 0.00011 0.00000 0.00000
68 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000
69 11D-1 0.00001 0.00000 0.00000 0.00024 0.00000
70 11D+2 0.00000 -0.00022 0.00011 0.00000 0.00000
71 11D-2 0.00000 0.00003 0.00023 0.00000 0.00001
72 12F 0 0.00000 0.00000 0.00000 0.00002 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 12F-1 0.00000 -0.00001 0.00002 0.00000 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00002 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00002 0.00004 0.00000 0.00000
78 12F-3 0.00000 -0.00002 0.00000 0.00000 0.00000
41 42 43 44 45
41 6D+1 0.00006
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00008
44 6D-2 0.00000 0.00000 0.00000 0.00003
45 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17053
46 2S 0.00000 0.00000 0.00000 0.00000 -0.16394
47 3S 0.00000 0.00000 0.00000 0.00001 -0.00442
48 4S 0.00000 0.00000 0.00000 0.00000 -0.00475
49 5S 0.00000 0.00000 -0.00001 -0.00001 0.00261
50 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00000 0.00000 0.00001 0.00001 0.00000
54 7PY 0.00000 0.00000 0.00006 0.00009 0.00000
55 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.00000 0.00000 0.00002 0.00000 0.00000
60 9PY 0.00000 0.00000 0.00000 0.00002 0.00000
61 9PZ -0.00001 0.00001 0.00000 0.00000 0.00000
62 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00001 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00000 0.00000 0.00000 0.00002 0.00000
71 11D-2 0.00000 0.00000 -0.00001 0.00001 0.00000
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 2S 2.11189
47 3S -0.06033 0.76187
48 4S 0.08029 0.06246 0.02411
49 5S -0.06578 0.42036 0.03683 0.34199
50 6PX 0.00000 0.00000 0.00000 0.00000 2.03445
51 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 7PX 0.00000 0.00000 0.00000 0.00000 -0.04765
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 8PX 0.00000 0.00000 0.00000 0.00000 -0.01293
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
59 9PX 0.00000 0.00000 0.00000 0.00000 -0.01036
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 6PY 1.95296
52 6PZ 0.00000 2.03550
53 7PX 0.00000 0.00000 0.64089
54 7PY -0.02337 0.00000 0.00000 0.28456
55 7PZ 0.00000 -0.04792 0.00000 0.00000 0.64447
56 8PX 0.00000 0.00000 0.22039 0.00000 0.00000
57 8PY 0.02757 0.00000 0.00000 0.09091 0.00000
58 8PZ 0.00000 -0.01361 0.00000 0.00000 0.22242
59 9PX 0.00000 0.00000 0.28372 0.00000 0.00000
60 9PY -0.00256 0.00000 0.00000 0.07101 0.00000
61 9PZ 0.00000 -0.01038 0.00000 0.00000 0.28413
62 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 8PX 0.14566
57 8PY 0.00000 0.06167
58 8PZ 0.00000 0.00000 0.14741
59 9PX 0.05957 0.00000 0.00000 0.25163
60 9PY 0.00000 0.01398 0.00000 0.00000 0.03638
61 9PZ 0.00000 0.00000 0.05986 0.00000 0.00000
62 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 9PZ 0.25185
62 10D 0 0.00000 0.00102
63 10D+1 0.00000 0.00000 0.00000
64 10D-1 0.00000 0.00000 0.00000 0.00093
65 10D+2 0.00000 0.00000 0.00000 0.00000 0.00310
66 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 11D 0 0.00000 0.00077 0.00000 0.00000 0.00000
68 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
69 11D-1 0.00000 0.00000 0.00000 0.00086 0.00000
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00222
71 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 10D-2 0.00054
67 11D 0 0.00000 0.00171
68 11D+1 0.00000 0.00000 0.00004
69 11D-1 0.00000 0.00000 0.00000 0.00224
70 11D+2 0.00000 0.00000 0.00000 0.00000 0.00448
71 11D-2 0.00050 0.00000 0.00000 0.00000 0.00000
72 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
73 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
74 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 11D-2 0.00134
72 12F 0 0.00000 0.00016
73 12F+1 0.00000 0.00000 0.00002
74 12F-1 0.00000 0.00000 0.00000 0.00033
75 12F+2 0.00000 0.00000 0.00000 0.00000 0.00024
76 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
77 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
78 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78
76 12F-2 0.00000
77 12F+3 0.00000 0.00026
78 12F-3 0.00000 0.00000 0.00049
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96301 0.98151 0.98151 0.00000
2 2S 1.01972 0.50986 0.50986 0.00000
3 3S 0.23885 0.11943 0.11943 0.00000
4 4S 0.60207 0.30103 0.30103 0.00000
5 5PX 0.40383 0.20192 0.20192 0.00000
6 5PY 0.27560 0.13780 0.13780 0.00000
7 5PZ 0.53545 0.26772 0.26772 0.00000
8 6PX 0.69250 0.34625 0.34625 0.00000
9 6PY 0.54578 0.27289 0.27289 0.00000
10 6PZ 0.87335 0.43668 0.43668 0.00000
11 7PX 0.32139 0.16070 0.16070 0.00000
12 7PY 0.29758 0.14879 0.14879 0.00000
13 7PZ 0.52068 0.26034 0.26034 0.00000
14 8D 0 0.00049 0.00025 0.00025 0.00000
15 8D+1 0.00016 0.00008 0.00008 0.00000
16 8D-1 0.00017 0.00009 0.00009 0.00000
17 8D+2 0.00174 0.00087 0.00087 0.00000
18 8D-2 0.00033 0.00016 0.00016 0.00000
19 9D 0 0.00440 0.00220 0.00220 0.00000
20 9D+1 0.00107 0.00054 0.00054 0.00000
21 9D-1 0.00363 0.00181 0.00181 0.00000
22 9D+2 0.01486 0.00743 0.00743 0.00000
23 9D-2 0.00411 0.00206 0.00206 0.00000
24 10F 0 0.00017 0.00009 0.00009 0.00000
25 10F+1 0.00028 0.00014 0.00014 0.00000
26 10F-1 0.00033 0.00017 0.00017 0.00000
27 10F+2 0.00008 0.00004 0.00004 0.00000
28 10F-2 0.00001 0.00000 0.00000 0.00000
29 10F+3 0.00015 0.00008 0.00008 0.00000
30 10F-3 0.00027 0.00014 0.00014 0.00000
31 2 H 1S 0.24705 0.12352 0.12352 0.00000
32 2S 0.38359 0.19180 0.19180 0.00000
33 3S 0.02701 0.01351 0.01351 0.00000
34 4PX 0.01311 0.00655 0.00655 0.00000
35 4PY 0.00301 0.00151 0.00151 0.00000
36 4PZ 0.00409 0.00205 0.00205 0.00000
37 5PX 0.01516 0.00758 0.00758 0.00000
38 5PY 0.01761 0.00880 0.00880 0.00000
39 5PZ 0.02922 0.01461 0.01461 0.00000
40 6D 0 0.00068 0.00034 0.00034 0.00000
41 6D+1 0.00310 0.00155 0.00155 0.00000
42 6D-1 0.00016 0.00008 0.00008 0.00000
43 6D+2 0.00211 0.00106 0.00106 0.00000
44 6D-2 0.00153 0.00076 0.00076 0.00000
45 3 Cl 1S 1.99998 0.99999 0.99999 0.00000
46 2S 1.90419 0.95210 0.95210 0.00000
47 3S 1.17154 0.58577 0.58577 0.00000
48 4S 0.19585 0.09793 0.09793 0.00000
49 5S 0.68149 0.34074 0.34074 0.00000
50 6PX 1.96390 0.98195 0.98195 0.00000
51 6PY 1.95083 0.97541 0.97541 0.00000
52 6PZ 1.96405 0.98203 0.98203 0.00000
53 7PX 1.07993 0.53996 0.53996 0.00000
54 7PY 0.57200 0.28600 0.28600 0.00000
55 7PZ 1.08203 0.54101 0.54101 0.00000
56 8PX 0.40994 0.20497 0.20497 0.00000
57 8PY 0.22069 0.11035 0.11035 0.00000
58 8PZ 0.41274 0.20637 0.20637 0.00000
59 9PX 0.54802 0.27401 0.27401 0.00000
60 9PY 0.13323 0.06661 0.06661 0.00000
61 9PZ 0.54357 0.27178 0.27178 0.00000
62 10D 0 0.00352 0.00176 0.00176 0.00000
63 10D+1 0.00000 0.00000 0.00000 0.00000
64 10D-1 0.00388 0.00194 0.00194 0.00000
65 10D+2 0.01055 0.00528 0.00528 0.00000
66 10D-2 0.00236 0.00118 0.00118 0.00000
67 11D 0 0.00840 0.00420 0.00420 0.00000
68 11D+1 0.00005 0.00003 0.00003 0.00000
69 11D-1 0.01928 0.00964 0.00964 0.00000
70 11D+2 0.02473 0.01237 0.01237 0.00000
71 11D-2 0.01276 0.00638 0.00638 0.00000
72 12F 0 0.00117 0.00058 0.00058 0.00000
73 12F+1 0.00014 0.00007 0.00007 0.00000
74 12F-1 0.00224 0.00112 0.00112 0.00000
75 12F+2 0.00189 0.00094 0.00094 0.00000
76 12F-2 0.00001 0.00000 0.00000 0.00000
77 12F+3 0.00194 0.00097 0.00097 0.00000
78 12F-3 0.00361 0.00181 0.00181 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 7.898342 0.327173 0.096550
2 H 0.327173 0.445951 -0.025692
3 Cl 0.096550 -0.025692 16.859647
Atomic-Atomic Spin Densities.
1 2 3
1 O 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 Cl 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.322064 0.000000
2 H 0.252569 0.000000
3 Cl 0.069496 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.069496 0.000000
3 Cl 0.069496 0.000000
Electronic spatial extent (au): <R**2>= 105.2017
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.6553 Y= 0.2162 Z= 0.0000 Tot= 1.6694
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.8667 YY= -16.5219 ZZ= -19.1381
XY= -2.6324 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6422 YY= 0.9870 ZZ= -1.6292
XY= -2.6324 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -2.4472 YYY= 1.0457 ZZZ= 0.0000 XYY= -3.6435
XXY= 3.8309 XXZ= 0.0000 XZZ= -0.2295 YZZ= 0.9592
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.5409 YYYY= -78.3807 ZZZZ= -19.0654 XXXY= -0.8146
XXXZ= 0.0000 YYYX= -3.5041 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -15.1465 XXZZ= -6.6026 YYZZ= -18.7295
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5193
N-N= 5.073237965498D+01 E-N=-1.374737161991D+03 KE= 5.347548973430D+02
Symmetry A' KE= 4.839742951239D+02
Symmetry A" KE= 5.078060221908D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.888901 137.136004
2 O -20.640683 29.201625
3 O -10.608808 21.796309
4 O -8.075941 20.607921
5 O -8.072897 20.668273
6 O -8.072752 20.669341
7 O -1.405196 2.650792
8 O -1.060355 3.103844
9 O -0.715677 2.050569
10 O -0.608954 2.187110
11 O -0.597495 2.343474
12 O -0.467954 2.428335
13 O -0.444428 2.533850
14 V 0.090959 1.873039
15 V 0.167305 1.151902
16 V 0.471050 1.638534
17 V 0.485449 1.374815
18 V 0.487525 1.357074
19 V 0.545183 1.400605
20 V 0.578984 1.776697
21 V 0.621417 1.656175
22 V 0.630970 1.337321
23 V 0.642310 1.603302
24 V 0.657509 1.717735
25 V 0.745672 1.440627
26 V 0.817678 1.669481
27 V 0.858568 2.006174
28 V 0.913135 1.229130
29 V 1.005538 2.333186
30 V 1.100250 1.858162
31 V 1.323318 2.290846
32 V 1.522262 2.795784
33 V 1.763803 2.616921
34 V 1.908073 2.797312
35 V 1.983764 2.574434
36 V 2.121750 3.085207
37 V 2.141134 3.976317
38 V 2.223823 4.100200
39 V 2.232516 4.055155
40 V 2.243443 4.057329
41 V 2.275502 4.153397
42 V 2.298206 3.903012
43 V 2.391535 3.181003
44 V 2.395400 3.249116
45 V 2.414242 3.226384
46 V 2.446402 4.030010
47 V 2.540380 8.128841
48 V 2.546094 7.705117
49 V 2.571994 5.601939
50 V 2.773113 4.105397
51 V 2.787021 4.165374
52 V 2.901119 4.390271
53 V 3.173380 7.021930
54 V 3.509947 3.958652
55 V 3.552348 4.229054
56 V 3.762628 5.552695
57 V 3.993159 5.105197
58 V 4.017303 6.297855
59 V 4.080560 6.426613
60 V 4.302731 5.193862
61 V 4.454414 6.762676
62 V 4.570229 11.467589
63 V 4.808629 7.842885
64 V 4.989367 9.357512
65 V 5.313924 8.227033
66 V 5.658241 6.683794
67 V 5.789045 7.304567
68 V 5.819072 6.763134
69 V 6.009043 8.297561
70 V 6.840676 9.256214
71 V 6.890060 9.085528
72 V 6.932090 9.425171
73 V 6.975998 10.739098
74 V 7.054505 8.352348
75 V 7.110728 9.337472
76 V 7.357103 9.594272
77 V 7.706848 10.695544
78 V 11.293504 28.501448
Total kinetic energy from orbitals= 5.347548973430D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 Cl(35) 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
--------------------------------------------------------
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
--------------------------------------------------------
---------------------------------------------------------------------------------
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 O(17) 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 Cl(35) 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 03:51:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1H1O1\LOOS\27-Mar-2019\
0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl,
1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-53
4.9187937\MP2=-535.3575233\MP3=-535.3741343\PUHF=-534.9187937\PMP2-0=-
535.3575233\MP4SDQ=-535.3777494\CCSD=-535.3765756\CCSD(T)=-535.3946688
\RMSD=2.060e-09\PG=CS [SG(Cl1H1O1)]\\@
THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY.
Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds.
File lengths (MBytes): RWF= 178 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:51:37 2019.
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