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srDFT_G2/G09/F2/F2_vtz.out

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diatomics
2019-04-01 22:37:17 +02:00
Entering Gaussian System, Link 0=g09
Input=F2_vtz.inp
Output=F2_vtz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42318/Gau-41928.inp" -scrdir="/mnt/beegfs/tmpdir/42318/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41929.
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
1-Apr-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 Mon Apr 1 16:19:08 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
F 1 FF
Variables:
FF 1.38793
NAtoms= 2 NQM= 2 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
IAtWgt= 19 19
AtmWgt= 18.9984033 18.9984033
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.6288670
AtZNuc= 9.0000000 9.0000000
Leave Link 101 at Mon Apr 1 16:19:08 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 9 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 1.387925
---------------------------------------------------------------------
Stoichiometry F2
Framework group D*H[C*(F.F)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.693963
2 9 0 0.000000 0.000000 -0.693963
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
Leave Link 202 at Mon Apr 1 16:19:09 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: 6 primitive shells out of 52 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
0.1950000000D+05 0.5190024441D-03
0.2923000000D+04 0.4015781354D-02
0.6645000000D+03 0.2067746110D-01
0.1875000000D+03 0.8086901703D-01
0.6062000000D+02 0.2358075463D+00
0.2142000000D+02 0.4425823060D+00
0.7950000000D+01 0.3569628672D+00
Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
0.6645000000D+03 -0.3735980873D-04
0.1875000000D+03 -0.1277472297D-02
0.6062000000D+02 -0.1082201399D-01
0.2142000000D+02 -0.7004820894D-01
0.7950000000D+01 -0.1697466078D+00
0.8815000000D+00 0.1073026608D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
0.2257000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
0.3041000000D+00 0.1000000000D+01
Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773
0.4388000000D+02 0.4190462069D-01
0.9926000000D+01 0.2626978417D+00
0.2930000000D+01 0.7977593735D+00
Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773
0.9132000000D+00 0.1000000000D+01
Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773
0.2672000000D+00 0.1000000000D+01
Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773
0.3107000000D+01 0.1000000000D+01
Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773
0.8550000000D+00 0.1000000000D+01
Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.311399203773
0.1917000000D+01 0.1000000000D+01
Atom F2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.311399203773
0.1950000000D+05 0.5190024441D-03
0.2923000000D+04 0.4015781354D-02
0.6645000000D+03 0.2067746110D-01
0.1875000000D+03 0.8086901703D-01
0.6062000000D+02 0.2358075463D+00
0.2142000000D+02 0.4425823060D+00
0.7950000000D+01 0.3569628672D+00
Atom F2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.311399203773
0.6645000000D+03 -0.3735980873D-04
0.1875000000D+03 -0.1277472297D-02
0.6062000000D+02 -0.1082201399D-01
0.2142000000D+02 -0.7004820894D-01
0.7950000000D+01 -0.1697466078D+00
0.8815000000D+00 0.1073026608D+01
Atom F2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.311399203773
0.2257000000D+01 0.1000000000D+01
Atom F2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.311399203773
0.3041000000D+00 0.1000000000D+01
Atom F2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.311399203773
0.4388000000D+02 0.4190462069D-01
0.9926000000D+01 0.2626978417D+00
0.2930000000D+01 0.7977593735D+00
Atom F2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.311399203773
0.9132000000D+00 0.1000000000D+01
Atom F2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.311399203773
0.2672000000D+00 0.1000000000D+01
Atom F2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.311399203773
0.3107000000D+01 0.1000000000D+01
Atom F2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.311399203773
0.8550000000D+00 0.1000000000D+01
Atom F2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.311399203773
0.1917000000D+01 0.1000000000D+01
There are 16 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 13 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 7 symmetry adapted basis functions of B2G symmetry.
There are 7 symmetry adapted basis functions of B3G symmetry.
There are 3 symmetry adapted basis functions of AU symmetry.
There are 13 symmetry adapted basis functions of B1U symmetry.
There are 7 symmetry adapted basis functions of B2U symmetry.
There are 7 symmetry adapted basis functions of B3U symmetry.
60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 30.8830445249 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 2.22D-02 NBF= 13 3 7 7 3 13 7 7
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
Leave Link 302 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 16:19:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -198.711999346919
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU)
(PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGG) (SGU) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Apr 1 16:19:09 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=3679175.
IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
LenX= 33078773 LenY= 33073432
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -198.720601225567
DIIS: error= 8.55D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -198.720601225567 IErMin= 1 ErrMin= 8.55D-02
ErrMax= 8.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-01 BMatP= 1.84D-01
IDIUse=3 WtCom= 1.45D-01 WtEn= 8.55D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.762 Goal= None Shift= 0.000
GapD= 0.762 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.80D-03 MaxDP=2.44D-02 OVMax= 3.66D-02
Cycle 2 Pass 1 IDiag 1:
E= -198.753956779187 Delta-E= -0.033355553620 Rises=F Damp=F
DIIS: error= 7.64D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -198.753956779187 IErMin= 2 ErrMin= 7.64D-03
ErrMax= 7.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.84D-01
IDIUse=3 WtCom= 9.24D-01 WtEn= 7.64D-02
Coeff-Com: -0.388D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.358D-01 0.104D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=2.59D-04 MaxDP=2.35D-03 DE=-3.34D-02 OVMax= 9.02D-03
Cycle 3 Pass 1 IDiag 1:
E= -198.754805726795 Delta-E= -0.000848947608 Rises=F Damp=F
DIIS: error= 1.85D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -198.754805726795 IErMin= 3 ErrMin= 1.85D-03
ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.91D-03
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.85D-02
Coeff-Com: -0.169D-01 0.187D+00 0.830D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.166D-01 0.184D+00 0.833D+00
Gap= 0.772 Goal= None Shift= 0.000
RMSDP=7.60D-05 MaxDP=1.02D-03 DE=-8.49D-04 OVMax= 1.59D-03
Cycle 4 Pass 1 IDiag 1:
E= -198.754870939223 Delta-E= -0.000065212429 Rises=F Damp=F
DIIS: error= 6.28D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -198.754870939223 IErMin= 4 ErrMin= 6.28D-04
ErrMax= 6.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.41D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03
Coeff-Com: 0.420D-03-0.231D-01 0.163D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.418D-03-0.230D-01 0.162D-01 0.101D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=1.54D-05 MaxDP=2.00D-04 DE=-6.52D-05 OVMax= 6.56D-04
Cycle 5 Pass 1 IDiag 1:
E= -198.754873359413 Delta-E= -0.000002420189 Rises=F Damp=F
DIIS: error= 7.96D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -198.754873359413 IErMin= 5 ErrMin= 7.96D-05
ErrMax= 7.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 3.90D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00
Coeff: 0.756D-03-0.107D-01-0.395D-01 0.125D+00 0.925D+00
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=3.64D-06 MaxDP=4.31D-05 DE=-2.42D-06 OVMax= 7.94D-05
Cycle 6 Pass 1 IDiag 1:
E= -198.754873466217 Delta-E= -0.000000106804 Rises=F Damp=F
DIIS: error= 6.48D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -198.754873466217 IErMin= 6 ErrMin= 6.48D-06
ErrMax= 6.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 1.71D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01
Coeff: -0.141D-03 0.240D-02 0.708D-02-0.324D-01-0.198D+00 0.122D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=4.89D-07 MaxDP=4.64D-06 DE=-1.07D-07 OVMax= 1.43D-05
Cycle 7 Pass 1 IDiag 1:
E= -198.754873467614 Delta-E= -0.000000001397 Rises=F Damp=F
DIIS: error= 7.58D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -198.754873467614 IErMin= 7 ErrMin= 7.58D-07
ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.31D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00
Coeff-Com: 0.119D+01
Coeff: 0.156D-04-0.305D-03-0.692D-03 0.360D-02 0.285D-01-0.219D+00
Coeff: 0.119D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=3.95D-08 MaxDP=4.61D-07 DE=-1.40D-09 OVMax= 1.30D-06
Cycle 8 Pass 1 IDiag 1:
E= -198.754873467625 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 2.97D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -198.754873467625 IErMin= 8 ErrMin= 2.97D-08
ErrMax= 2.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 1.57D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01
Coeff-Com: -0.143D+00 0.112D+01
Coeff: -0.140D-05 0.286D-04 0.602D-04-0.320D-03-0.282D-02 0.218D-01
Coeff: -0.143D+00 0.112D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=2.14D-09 MaxDP=1.76D-08 DE=-1.12D-11 OVMax= 6.51D-08
SCF Done: E(ROHF) = -198.754873468 A.U. after 8 cycles
NFock= 8 Conv=0.21D-08 -V/T= 2.0009
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.985758141439D+02 PE=-5.381987113620D+02 EE= 1.099849792256D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Apr 1 16:19:10 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.67D-01 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.05D-04
Largest core mixing into a valence orbital is 2.12D-05
Largest valence mixing into a core orbital is 1.05D-04
Largest core mixing into a valence orbital is 2.12D-05
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51
Singles contribution to E2= -0.2439859888D-15
Leave Link 801 at Mon Apr 1 16:19:11 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33267022
LASXX= 78741 LTotXX= 78741 LenRXX= 163661
LTotAB= 84920 MaxLAS= 579768 LenRXY= 0
NonZer= 242402 LenScr= 720896 LnRSAI= 579768
LnScr1= 1441792 LExtra= 0 Total= 2906117
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 7 LenV= 33267022
LASXX= 78741 LTotXX= 78741 LenRXX= 144426
LTotAB= 65685 MaxLAS= 579768 LenRXY= 0
NonZer= 223167 LenScr= 720896 LnRSAI= 579768
LnScr1= 1441792 LExtra= 0 Total= 2886882
MaxDsk= -1 SrtSym= T 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 = 0.1288296502D-01 E2= -0.6560700868D-01
alpha-beta T2 = 0.7955748132D-01 E2= -0.3884916146D+00
beta-beta T2 = 0.1288296502D-01 E2= -0.6560700868D-01
ANorm= 0.1051343622D+01
E2 = -0.5197056320D+00 EUMP2 = -0.19927457909959D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19875487347D+03 E(PMP2)= -0.19927457910D+03
Leave Link 804 at Mon Apr 1 16:19:12 2019, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783.
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= 1830 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)= 0.90922646D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 8.1185158D-02 conv= 1.00D-05.
RLE energy= -0.5093635508
E3= 0.14598014D-02 EROMP3= -0.19927311930D+03
E4(SDQ)= -0.68275353D-02 ROMP4(SDQ)= -0.19927994683D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.50915357 E(Corr)= -199.26402703
NORM(A)= 0.10480390D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2371809D-01 conv= 1.00D-05.
RLE energy= -0.5088752502
DE(Corr)= -0.50777731 E(CORR)= -199.26265078 Delta= 1.38D-03
NORM(A)= 0.10479278D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.0064610D-01 conv= 1.00D-05.
RLE energy= -0.5155015788
DE(Corr)= -0.51209620 E(CORR)= -199.26696967 Delta=-4.32D-03
NORM(A)= 0.10504195D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2436345D-01 conv= 1.00D-05.
RLE energy= -0.5239857414
DE(Corr)= -0.51486819 E(CORR)= -199.26974166 Delta=-2.77D-03
NORM(A)= 0.10568975D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.2952281D-02 conv= 1.00D-05.
RLE energy= -0.5231230434
DE(Corr)= -0.52443677 E(CORR)= -199.27931024 Delta=-9.57D-03
NORM(A)= 0.10561633D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0735317D-02 conv= 1.00D-05.
RLE energy= -0.5234008586
DE(Corr)= -0.52301702 E(CORR)= -199.27789048 Delta= 1.42D-03
NORM(A)= 0.10564799D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3925911D-03 conv= 1.00D-05.
RLE energy= -0.5233981510
DE(Corr)= -0.52340160 E(CORR)= -199.27827507 Delta=-3.85D-04
NORM(A)= 0.10564898D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.5621285D-04 conv= 1.00D-05.
RLE energy= -0.5234040202
DE(Corr)= -0.52340401 E(CORR)= -199.27827747 Delta=-2.40D-06
NORM(A)= 0.10564885D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7256764D-04 conv= 1.00D-05.
RLE energy= -0.5234012456
DE(Corr)= -0.52340038 E(CORR)= -199.27827385 Delta= 3.63D-06
NORM(A)= 0.10564883D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.5164713D-05 conv= 1.00D-05.
RLE energy= -0.5234023468
DE(Corr)= -0.52340131 E(CORR)= -199.27827477 Delta=-9.25D-07
NORM(A)= 0.10564890D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1476442D-05 conv= 1.00D-05.
RLE energy= -0.5234020093
DE(Corr)= -0.52340176 E(CORR)= -199.27827522 Delta=-4.49D-07
NORM(A)= 0.10564892D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.9350261D-06 conv= 1.00D-05.
RLE energy= -0.5234020251
DE(Corr)= -0.52340202 E(CORR)= -199.27827548 Delta=-2.60D-07
NORM(A)= 0.10564892D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1784850D-06 conv= 1.00D-05.
RLE energy= -0.5234019675
DE(Corr)= -0.52340198 E(CORR)= -199.27827544 Delta= 4.08D-08
NORM(A)= 0.10564892D+01
CI/CC converged in 13 iterations to DelEn= 4.08D-08 Conv= 1.00D-07 ErrA1= 1.18D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 10 10 -0.157618D+00
Largest amplitude= 1.58D-01
Time for triples= 474.36 seconds.
T4(CCSD)= -0.18048876D-01
T5(CCSD)= 0.66407242D-03
CCSD(T)= -0.19929566025D+03
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 486.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG)
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PHIU)
(PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
(SGG) (PIG) (PIG) (SGG) (SGU) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423
Alpha occ. eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979
Alpha virt. eigenvalues -- 0.11338 0.83513 0.87004 0.87004 0.97703
Alpha virt. eigenvalues -- 0.99955 0.99955 1.16854 1.74633 1.88239
Alpha virt. eigenvalues -- 1.88239 2.08093 2.08093 2.33062 2.33062
Alpha virt. eigenvalues -- 2.41636 2.84731 2.84731 3.31296 4.80126
Alpha virt. eigenvalues -- 4.89887 4.89887 5.08732 5.08732 5.79249
Alpha virt. eigenvalues -- 6.86310 6.86310 6.89252 7.12719 7.12719
Alpha virt. eigenvalues -- 7.31388 7.31388 7.34717 7.34717 7.45375
Alpha virt. eigenvalues -- 7.45375 7.84365 7.84365 8.19729 8.70389
Alpha virt. eigenvalues -- 8.70389 8.71233 8.71233 8.86238 8.86238
Alpha virt. eigenvalues -- 8.99105 9.38859 9.38859 10.01689 10.21523
Alpha virt. eigenvalues -- 10.95013
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -26.42637 -26.42612 -1.77654 -1.49058 -0.81423
1 1 F 1S 0.69083 0.69071 -0.15145 -0.16386 0.00000
2 2S -0.00511 -0.00561 0.37868 0.41063 0.00000
3 3S 0.03041 0.03071 0.11059 0.12670 0.00000
4 4S 0.00155 0.00226 0.21590 0.28943 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.27018
7 5PZ -0.00083 -0.00094 -0.03585 0.03897 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.33319
10 6PZ 0.00031 0.00087 -0.05748 0.04377 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.21025
13 7PZ -0.00020 -0.00054 -0.01387 0.01343 0.00000
14 8D 0 -0.00017 -0.00008 0.00258 -0.00238 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 -0.00289
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 0.00007 -0.00049 0.01265 -0.00526 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 -0.01531
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 -0.00011 0.00016 -0.00324 0.00108 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 0.00494
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 F 1S 0.69083 -0.69071 -0.15145 0.16386 0.00000
32 2S -0.00511 0.00561 0.37868 -0.41063 0.00000
33 3S 0.03041 -0.03071 0.11059 -0.12670 0.00000
34 4S 0.00155 -0.00226 0.21590 -0.28943 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.27018
37 5PZ 0.00083 -0.00094 0.03585 0.03897 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.33319
40 6PZ -0.00031 0.00087 0.05748 0.04377 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.21025
43 7PZ 0.00020 -0.00054 0.01387 0.01343 0.00000
44 8D 0 -0.00017 0.00008 0.00258 0.00238 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00289
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00007 0.00049 0.01265 0.00526 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.01531
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00011 0.00016 0.00324 0.00108 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00494
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V
Eigenvalues -- -0.81423 -0.75882 -0.65979 -0.65979 0.11338
1 1 F 1S 0.00000 -0.03805 0.00000 0.00000 0.05359
2 2S 0.00000 0.08556 0.00000 0.00000 -0.13580
3 3S 0.00000 0.03574 0.00000 0.00000 -0.04470
4 4S 0.00000 0.12463 0.00000 0.00000 -0.36697
5 5PX 0.27018 0.00000 0.00000 0.29650 0.00000
6 5PY 0.00000 0.00000 0.29650 0.00000 0.00000
7 5PZ 0.00000 0.24964 0.00000 0.00000 0.28381
8 6PX 0.33319 0.00000 0.00000 0.36239 0.00000
9 6PY 0.00000 0.00000 0.36239 0.00000 0.00000
10 6PZ 0.00000 0.33070 0.00000 0.00000 0.34487
11 7PX 0.21025 0.00000 0.00000 0.26271 0.00000
12 7PY 0.00000 0.00000 0.26271 0.00000 0.00000
13 7PZ 0.00000 0.19924 0.00000 0.00000 0.58571
14 8D 0 0.00000 -0.00610 0.00000 0.00000 0.00627
15 8D+1 -0.00289 0.00000 0.00000 -0.00007 0.00000
16 8D-1 0.00000 0.00000 -0.00007 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 -0.02856 0.00000 0.00000 0.00440
20 9D+1 -0.01531 0.00000 0.00000 0.00172 0.00000
21 9D-1 0.00000 0.00000 0.00172 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 0.00545 0.00000 0.00000 0.00200
25 10F+1 0.00494 0.00000 0.00000 0.00110 0.00000
26 10F-1 0.00000 0.00000 0.00110 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 F 1S 0.00000 -0.03805 0.00000 0.00000 -0.05359
32 2S 0.00000 0.08556 0.00000 0.00000 0.13580
33 3S 0.00000 0.03574 0.00000 0.00000 0.04470
34 4S 0.00000 0.12463 0.00000 0.00000 0.36697
35 5PX 0.27018 0.00000 0.00000 -0.29650 0.00000
36 5PY 0.00000 0.00000 -0.29650 0.00000 0.00000
37 5PZ 0.00000 -0.24964 0.00000 0.00000 0.28381
38 6PX 0.33319 0.00000 0.00000 -0.36239 0.00000
39 6PY 0.00000 0.00000 -0.36239 0.00000 0.00000
40 6PZ 0.00000 -0.33070 0.00000 0.00000 0.34487
41 7PX 0.21025 0.00000 0.00000 -0.26271 0.00000
42 7PY 0.00000 0.00000 -0.26271 0.00000 0.00000
43 7PZ 0.00000 -0.19924 0.00000 0.00000 0.58571
44 8D 0 0.00000 -0.00610 0.00000 0.00000 -0.00627
45 8D+1 0.00289 0.00000 0.00000 -0.00007 0.00000
46 8D-1 0.00000 0.00000 -0.00007 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.02856 0.00000 0.00000 -0.00440
50 9D+1 0.01531 0.00000 0.00000 0.00172 0.00000
51 9D-1 0.00000 0.00000 0.00172 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00545 0.00000 0.00000 0.00200
55 10F+1 0.00494 0.00000 0.00000 -0.00110 0.00000
56 10F-1 0.00000 0.00000 -0.00110 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.83513 0.87004 0.87004 0.97703 0.99955
1 1 F 1S 0.03273 0.00000 0.00000 0.02118 0.00000
2 2S -0.11020 0.00000 0.00000 -0.33902 0.00000
3 3S -0.01946 0.00000 0.00000 -0.07145 0.00000
4 4S -0.73627 0.00000 0.00000 0.60687 0.00000
5 5PX 0.00000 -0.18738 0.00000 0.00000 -0.16307
6 5PY 0.00000 0.00000 -0.18738 0.00000 0.00000
7 5PZ -0.18730 0.00000 0.00000 -0.12566 0.00000
8 6PX 0.00000 -0.51810 0.00000 0.00000 -0.50903
9 6PY 0.00000 0.00000 -0.51810 0.00000 0.00000
10 6PZ -0.46570 0.00000 0.00000 -0.51378 0.00000
11 7PX 0.00000 0.72174 0.00000 0.00000 1.09905
12 7PY 0.00000 0.00000 0.72174 0.00000 0.00000
13 7PZ 1.45524 0.00000 0.00000 0.82070 0.00000
14 8D 0 0.01966 0.00000 0.00000 0.00825 0.00000
15 8D+1 0.00000 -0.00256 0.00000 0.00000 0.00813
16 8D-1 0.00000 0.00000 -0.00256 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 -0.12817 0.00000 0.00000 0.05834 0.00000
20 9D+1 0.00000 0.01982 0.00000 0.00000 0.00892
21 9D-1 0.00000 0.00000 0.01982 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 0.00885 0.00000 0.00000 -0.00081 0.00000
25 10F+1 0.00000 -0.00568 0.00000 0.00000 0.00275
26 10F-1 0.00000 0.00000 -0.00568 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 F 1S -0.03273 0.00000 0.00000 0.02118 0.00000
32 2S 0.11020 0.00000 0.00000 -0.33902 0.00000
33 3S 0.01946 0.00000 0.00000 -0.07145 0.00000
34 4S 0.73627 0.00000 0.00000 0.60687 0.00000
35 5PX 0.00000 -0.18738 0.00000 0.00000 0.16307
36 5PY 0.00000 0.00000 -0.18738 0.00000 0.00000
37 5PZ -0.18730 0.00000 0.00000 0.12566 0.00000
38 6PX 0.00000 -0.51810 0.00000 0.00000 0.50903
39 6PY 0.00000 0.00000 -0.51810 0.00000 0.00000
40 6PZ -0.46570 0.00000 0.00000 0.51378 0.00000
41 7PX 0.00000 0.72174 0.00000 0.00000 -1.09905
42 7PY 0.00000 0.00000 0.72174 0.00000 0.00000
43 7PZ 1.45524 0.00000 0.00000 -0.82070 0.00000
44 8D 0 -0.01966 0.00000 0.00000 0.00825 0.00000
45 8D+1 0.00000 0.00256 0.00000 0.00000 0.00813
46 8D-1 0.00000 0.00000 0.00256 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.12817 0.00000 0.00000 0.05834 0.00000
50 9D+1 0.00000 -0.01982 0.00000 0.00000 0.00892
51 9D-1 0.00000 0.00000 -0.01982 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00885 0.00000 0.00000 0.00081 0.00000
55 10F+1 0.00000 -0.00568 0.00000 0.00000 -0.00275
56 10F-1 0.00000 0.00000 -0.00568 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 0.99955 1.16854 1.74633 1.88239 1.88239
1 1 F 1S 0.00000 0.01885 0.00067 0.00000 0.00000
2 2S 0.00000 -0.87666 -1.06307 0.00000 0.00000
3 3S 0.00000 -0.15214 -0.24365 0.00000 0.00000
4 4S 0.00000 0.87821 2.44598 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.05183 0.00000
6 5PY -0.16307 0.00000 0.00000 0.00000 0.05183
7 5PZ 0.00000 0.03856 0.03448 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.01543 0.00000
9 6PY -0.50903 0.00000 0.00000 0.00000 -0.01543
10 6PZ 0.00000 0.22889 0.08415 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.08327 0.00000
12 7PY 1.09905 0.00000 0.00000 0.00000 0.08327
13 7PZ 0.00000 -0.29875 -1.21319 0.00000 0.00000
14 8D 0 0.00000 -0.00103 -0.01508 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.00456 0.00000
16 8D-1 0.00813 0.00000 0.00000 0.00000 -0.00456
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 -0.15430 -0.09799 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.63552 0.00000
21 9D-1 0.00892 0.00000 0.00000 0.00000 0.63552
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 0.00930 -0.01308 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.01708 0.00000
26 10F-1 0.00275 0.00000 0.00000 0.00000 -0.01708
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 F 1S 0.00000 0.01885 -0.00067 0.00000 0.00000
32 2S 0.00000 -0.87666 1.06307 0.00000 0.00000
33 3S 0.00000 -0.15214 0.24365 0.00000 0.00000
34 4S 0.00000 0.87821 -2.44598 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.05183 0.00000
36 5PY 0.16307 0.00000 0.00000 0.00000 0.05183
37 5PZ 0.00000 -0.03856 0.03448 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 -0.01543 0.00000
39 6PY 0.50903 0.00000 0.00000 0.00000 -0.01543
40 6PZ 0.00000 -0.22889 0.08415 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.08327 0.00000
42 7PY -1.09905 0.00000 0.00000 0.00000 0.08327
43 7PZ 0.00000 0.29875 -1.21319 0.00000 0.00000
44 8D 0 0.00000 -0.00103 0.01508 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00456 0.00000
46 8D-1 0.00813 0.00000 0.00000 0.00000 0.00456
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.15430 0.09799 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 -0.63552 0.00000
51 9D-1 0.00892 0.00000 0.00000 0.00000 -0.63552
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00930 -0.01308 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 -0.01708 0.00000
56 10F-1 -0.00275 0.00000 0.00000 0.00000 -0.01708
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 2.08093 2.08093 2.33062 2.33062 2.41636
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03731
2 2S 0.00000 0.00000 0.00000 0.00000 -0.24990
3 3S 0.00000 0.00000 0.00000 0.00000 -0.09948
4 4S 0.00000 0.00000 0.00000 0.00000 0.12528
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.14922
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.25192
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.27367
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.02465
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 -0.01056 0.00000 -0.00172 0.00000 0.00000
18 8D-2 0.00000 -0.01056 0.00000 -0.00172 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.61599
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 0.69370 0.00000 0.72723 0.00000 0.00000
23 9D-2 0.00000 0.69370 0.00000 0.72723 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.01531
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 -0.01350 0.00000 0.00659 0.00000 0.00000
28 10F-2 0.00000 -0.01350 0.00000 0.00659 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.03731
32 2S 0.00000 0.00000 0.00000 0.00000 -0.24990
33 3S 0.00000 0.00000 0.00000 0.00000 -0.09948
34 4S 0.00000 0.00000 0.00000 0.00000 0.12528
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.14922
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.25192
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.27367
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.02465
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 -0.01056 0.00000 0.00172 0.00000 0.00000
48 8D-2 0.00000 -0.01056 0.00000 0.00172 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.61599
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.69370 0.00000 -0.72723 0.00000 0.00000
53 9D-2 0.00000 0.69370 0.00000 -0.72723 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01531
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.01350 0.00000 0.00659 0.00000 0.00000
58 10F-2 0.00000 0.01350 0.00000 0.00659 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- 2.84731 2.84731 3.31296 4.80126 4.89887
1 1 F 1S 0.00000 0.00000 -0.02109 -0.02606 0.00000
2 2S 0.00000 0.00000 -0.55595 -0.09653 0.00000
3 3S 0.00000 0.00000 -0.20471 0.02448 0.00000
4 4S 0.00000 0.00000 2.27271 -0.02337 0.00000
5 5PX 0.00000 -0.01640 0.00000 0.00000 -0.85170
6 5PY -0.01640 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.25235 -0.84445 0.00000
8 6PX 0.00000 0.08336 0.00000 0.00000 0.98844
9 6PY 0.08336 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.06788 0.99246 0.00000
11 7PX 0.00000 -0.34072 0.00000 0.00000 -0.36027
12 7PY -0.34072 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -1.49188 -0.46868 0.00000
14 8D 0 0.00000 0.00000 -0.01413 0.00538 0.00000
15 8D+1 0.00000 0.00735 0.00000 0.00000 0.01726
16 8D-1 0.00735 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 1.06241 0.17728 0.00000
20 9D+1 0.00000 0.84659 0.00000 0.00000 0.04406
21 9D-1 0.84659 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 0.00158 0.07822 0.00000
25 10F+1 0.00000 0.02896 0.00000 0.00000 0.06150
26 10F-1 0.02896 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 F 1S 0.00000 0.00000 0.02109 -0.02606 0.00000
32 2S 0.00000 0.00000 0.55595 -0.09653 0.00000
33 3S 0.00000 0.00000 0.20471 0.02448 0.00000
34 4S 0.00000 0.00000 -2.27271 -0.02337 0.00000
35 5PX 0.00000 0.01640 0.00000 0.00000 -0.85170
36 5PY 0.01640 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.25235 0.84445 0.00000
38 6PX 0.00000 -0.08336 0.00000 0.00000 0.98844
39 6PY -0.08336 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.06788 -0.99246 0.00000
41 7PX 0.00000 0.34072 0.00000 0.00000 -0.36027
42 7PY 0.34072 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -1.49188 0.46868 0.00000
44 8D 0 0.00000 0.00000 0.01413 0.00538 0.00000
45 8D+1 0.00000 0.00735 0.00000 0.00000 -0.01726
46 8D-1 0.00735 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -1.06241 0.17728 0.00000
50 9D+1 0.00000 0.84659 0.00000 0.00000 -0.04406
51 9D-1 0.84659 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00158 -0.07822 0.00000
55 10F+1 0.00000 -0.02896 0.00000 0.00000 0.06150
56 10F-1 -0.02896 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(PIU)--V (PIG)--V (PIG)--V (SGU)--V (PIU)--V
Eigenvalues -- 4.89887 5.08732 5.08732 5.79249 6.86310
1 1 F 1S 0.00000 0.00000 0.00000 0.04098 0.00000
2 2S 0.00000 0.00000 0.00000 0.21425 0.00000
3 3S 0.00000 0.00000 0.00000 0.00763 0.00000
4 4S 0.00000 0.00000 0.00000 -0.60955 0.00000
5 5PX 0.00000 -0.86155 0.00000 0.00000 0.09782
6 5PY -0.85170 0.00000 -0.86155 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.79269 0.00000
8 6PX 0.00000 1.03057 0.00000 0.00000 -0.14032
9 6PY 0.98844 0.00000 1.03057 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 1.04643 0.00000
11 7PX 0.00000 -0.50614 0.00000 0.00000 0.04989
12 7PY -0.36027 0.00000 -0.50614 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.02467 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.06917 0.00000
15 8D+1 0.00000 -0.00285 0.00000 0.00000 0.04113
16 8D-1 0.01726 0.00000 -0.00285 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 -0.37934 0.00000
20 9D+1 0.00000 -0.00835 0.00000 0.00000 0.05334
21 9D-1 0.04406 0.00000 -0.00835 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 -0.21190 0.00000
25 10F+1 0.00000 -0.04337 0.00000 0.00000 0.68261
26 10F-1 0.06150 0.00000 -0.04337 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 F 1S 0.00000 0.00000 0.00000 -0.04098 0.00000
32 2S 0.00000 0.00000 0.00000 -0.21425 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00763 0.00000
34 4S 0.00000 0.00000 0.00000 0.60955 0.00000
35 5PX 0.00000 0.86155 0.00000 0.00000 0.09782
36 5PY -0.85170 0.00000 0.86155 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.79269 0.00000
38 6PX 0.00000 -1.03057 0.00000 0.00000 -0.14032
39 6PY 0.98844 0.00000 -1.03057 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 1.04643 0.00000
41 7PX 0.00000 0.50614 0.00000 0.00000 0.04989
42 7PY -0.36027 0.00000 0.50614 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.02467 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.06917 0.00000
45 8D+1 0.00000 -0.00285 0.00000 0.00000 -0.04113
46 8D-1 -0.01726 0.00000 -0.00285 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.37934 0.00000
50 9D+1 0.00000 -0.00835 0.00000 0.00000 -0.05334
51 9D-1 -0.04406 0.00000 -0.00835 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.21190 0.00000
55 10F+1 0.00000 0.04337 0.00000 0.00000 0.68261
56 10F-1 0.06150 0.00000 0.04337 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (PHIU)--
Eigenvalues -- 6.86310 6.89252 7.12719 7.12719 7.31388
1 1 F 1S 0.00000 -0.10383 0.00000 0.00000 0.00000
2 2S 0.00000 -0.17285 0.00000 0.00000 0.00000
3 3S 0.00000 0.21509 0.00000 0.00000 0.00000
4 4S 0.00000 0.07222 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.09782 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.14465 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -0.14032 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.24877 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.04989 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.14436 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.09407 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.04113 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.03889 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.03889 0.00000
19 9D 0 0.00000 0.06592 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.05334 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.01427 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.01427 0.00000
24 10F 0 0.00000 0.66543 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.68261 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.70012 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.70012 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.70662
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 0.00000 -0.10383 0.00000 0.00000 0.00000
32 2S 0.00000 -0.17285 0.00000 0.00000 0.00000
33 3S 0.00000 0.21509 0.00000 0.00000 0.00000
34 4S 0.00000 0.07222 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.09782 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 -0.14465 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY -0.14032 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.24877 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.04989 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.14436 0.00000 0.00000 0.00000
44 8D 0 0.00000 -0.09407 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 -0.04113 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.03889 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.03889 0.00000
49 9D 0 0.00000 0.06592 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 -0.05334 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.01427 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.01427 0.00000
54 10F 0 0.00000 -0.66543 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.68261 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.70012 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 -0.70012 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.70662
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(PHIU)-- (PHIG)-- (PHIG)-- (DLTU)-- (DLTU)--
Eigenvalues -- 7.31388 7.34717 7.34717 7.45375 7.45375
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 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 -0.07535 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.07535
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 0.01119 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01119
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 0.70930 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.70930
29 10F+3 0.00000 0.70759 0.00000 0.00000 0.00000
30 10F-3 0.70662 0.00000 0.70759 0.00000 0.00000
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.07535 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.07535
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 -0.01119 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.01119
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.70930 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.70930
59 10F+3 0.00000 -0.70759 0.00000 0.00000 0.00000
60 10F-3 0.70662 0.00000 -0.70759 0.00000 0.00000
46 47 48 49 50
(PIG)--V (PIG)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 7.84365 7.84365 8.19729 8.70389 8.70389
1 1 F 1S 0.00000 0.00000 0.17074 0.00000 0.00000
2 2S 0.00000 0.00000 0.42704 0.00000 0.00000
3 3S 0.00000 0.00000 -0.31138 0.00000 0.00000
4 4S 0.00000 0.00000 -0.38336 0.00000 0.00000
5 5PX -0.06420 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.06420 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.17609 0.00000 0.00000
8 6PX 0.08059 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.08059 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.26088 0.00000 0.00000
11 7PX -0.00617 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.00617 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.05240 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.48894 0.00000 0.00000
15 8D+1 -0.30122 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.30122 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.81408 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.81408
19 9D 0 0.00000 0.00000 0.07280 0.00000 0.00000
20 9D+1 0.05107 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.05107 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.38743 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.38743
24 10F 0 0.00000 0.00000 0.54712 0.00000 0.00000
25 10F+1 0.66953 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.66953 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.04399 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.04399
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 F 1S 0.00000 0.00000 -0.17074 0.00000 0.00000
32 2S 0.00000 0.00000 -0.42704 0.00000 0.00000
33 3S 0.00000 0.00000 0.31138 0.00000 0.00000
34 4S 0.00000 0.00000 0.38336 0.00000 0.00000
35 5PX 0.06420 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.06420 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.17609 0.00000 0.00000
38 6PX -0.08059 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.08059 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.26088 0.00000 0.00000
41 7PX 0.00617 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00617 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.05240 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.48894 0.00000 0.00000
45 8D+1 -0.30122 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 -0.30122 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.81408 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.81408
49 9D 0 0.00000 0.00000 -0.07280 0.00000 0.00000
50 9D+1 0.05107 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.05107 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 -0.38743 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.38743
54 10F 0 0.00000 0.00000 0.54712 0.00000 0.00000
55 10F+1 -0.66953 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 -0.66953 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.04399 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.04399
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 8.71233 8.71233 8.86238 8.86238 8.99105
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.49307
2 2S 0.00000 0.00000 0.00000 0.00000 1.08517
3 3S 0.00000 0.00000 0.00000 0.00000 -0.99864
4 4S 0.00000 0.00000 0.00000 0.00000 -0.44807
5 5PX 0.00000 0.02481 0.00000 0.00000 0.00000
6 5PY 0.02481 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.04827
8 6PX 0.00000 -0.03725 0.00000 0.00000 0.00000
9 6PY -0.03725 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.12247
11 7PX 0.00000 -0.01191 0.00000 0.00000 0.00000
12 7PY -0.01191 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.06928
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.65747
15 8D+1 0.00000 0.81021 0.00000 0.00000 0.00000
16 8D-1 0.81021 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.82096 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.82096 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.30017
20 9D+1 0.00000 -0.36077 0.00000 0.00000 0.00000
21 9D-1 -0.36077 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.43498 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.43498 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.01897
25 10F+1 0.00000 -0.06459 0.00000 0.00000 0.00000
26 10F-1 -0.06459 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.07706 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.07706 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.49307
32 2S 0.00000 0.00000 0.00000 0.00000 1.08517
33 3S 0.00000 0.00000 0.00000 0.00000 -0.99864
34 4S 0.00000 0.00000 0.00000 0.00000 -0.44807
35 5PX 0.00000 0.02481 0.00000 0.00000 0.00000
36 5PY 0.02481 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.04827
38 6PX 0.00000 -0.03725 0.00000 0.00000 0.00000
39 6PY -0.03725 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.12247
41 7PX 0.00000 -0.01191 0.00000 0.00000 0.00000
42 7PY -0.01191 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.06928
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.65747
45 8D+1 0.00000 -0.81021 0.00000 0.00000 0.00000
46 8D-1 -0.81021 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.82096 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 -0.82096 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.30017
50 9D+1 0.00000 0.36077 0.00000 0.00000 0.00000
51 9D-1 0.36077 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.43498 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.43498 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01897
55 10F+1 0.00000 -0.06459 0.00000 0.00000 0.00000
56 10F-1 -0.06459 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.07706 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.07706 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (SGU)--V
Eigenvalues -- 9.38859 9.38859 10.01689 10.21523 10.95013
1 1 F 1S 0.00000 0.00000 0.68817 -0.25023 0.86854
2 2S 0.00000 0.00000 1.70598 -0.86978 2.22395
3 3S 0.00000 0.00000 -1.37365 0.29040 -1.71046
4 4S 0.00000 0.00000 -0.66549 2.02672 -1.58472
5 5PX -0.03398 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.03398 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.03438 0.34316 0.18066
8 6PX 0.03023 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.03023 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.18875 -0.67504 -0.33301
11 7PX 0.15417 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.15417 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.15157 -1.01353 0.57818
14 8D 0 0.00000 0.00000 0.52266 -0.74085 -0.05816
15 8D+1 0.79669 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.79669 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 -0.36678 1.10490 0.11774
20 9D+1 -0.60979 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.60979 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 0.13948 -0.49616 -0.25297
25 10F+1 0.32325 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.32325 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 F 1S 0.00000 0.00000 0.68817 0.25023 -0.86854
32 2S 0.00000 0.00000 1.70598 0.86978 -2.22395
33 3S 0.00000 0.00000 -1.37365 -0.29040 1.71046
34 4S 0.00000 0.00000 -0.66549 -2.02672 1.58472
35 5PX 0.03398 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.03398 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.03438 0.34316 0.18066
38 6PX -0.03023 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.03023 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.18875 -0.67504 -0.33301
41 7PX -0.15417 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 -0.15417 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.15157 -1.01353 0.57818
44 8D 0 0.00000 0.00000 0.52266 0.74085 0.05816
45 8D+1 0.79669 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.79669 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.36678 -1.10490 -0.11774
50 9D+1 -0.60979 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 -0.60979 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.13948 -0.49616 -0.25297
55 10F+1 -0.32325 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 -0.32325 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.00557
2 2S -0.13530 0.31939
3 3S 0.00335 0.09663 0.03143
4 4S -0.08223 0.21125 0.06512 0.14592
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16091
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01168 0.02380 0.00984 0.03465 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.19747
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01023 0.02450 0.01104 0.04148 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13470
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00819 0.01732 0.00727 0.02573 0.00000
14 8D 0 0.00006 -0.00052 -0.00024 -0.00089 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00080
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 -0.00026 0.00019 -0.00030 -0.00235 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00363
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 0.00015 -0.00032 -0.00003 0.00029 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00166
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 F 1S -0.00231 0.00703 0.00245 0.00950 0.00000
32 2S 0.00703 -0.01791 -0.00707 -0.02642 0.00000
33 3S 0.00245 -0.00707 -0.00256 -0.00836 0.00000
34 4S 0.00950 -0.02642 -0.00836 -0.02163 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.01492
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00240 0.00822 -0.00002 -0.01210 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.01743
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00291 0.01144 0.00010 -0.01613 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.02109
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00305 -0.00628 -0.00389 -0.01795 0.00000
44 8D 0 -0.00061 0.00143 0.00037 0.00049 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00076
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00131 0.00451 0.00106 0.00070 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00465
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00028 0.00120 0.00031 0.00033 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00101
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.16091
7 5PZ 0.00000 0.06513
8 6PX 0.00000 0.00000 0.24234
9 6PY 0.19747 0.00000 0.00000 0.24234
10 6PZ 0.00000 0.08632 0.00000 0.00000 0.11458
11 7PX 0.00000 0.00000 0.16526 0.00000 0.00000
12 7PY 0.13470 0.00000 0.00000 0.16526 0.00000
13 7PZ 0.00000 0.05076 0.00000 0.00000 0.06727
14 8D 0 0.00000 -0.00171 0.00000 0.00000 -0.00227
15 8D+1 0.00000 0.00000 -0.00099 0.00000 0.00000
16 8D-1 -0.00080 0.00000 0.00000 -0.00099 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 -0.00779 0.00000 0.00000 -0.01040
20 9D+1 0.00000 0.00000 -0.00448 0.00000 0.00000
21 9D-1 -0.00363 0.00000 0.00000 -0.00448 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 0.00152 0.00000 0.00000 0.00204
25 10F+1 0.00000 0.00000 0.00204 0.00000 0.00000
26 10F-1 0.00166 0.00000 0.00000 0.00204 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 F 1S 0.00000 0.00240 0.00000 0.00000 0.00291
32 2S 0.00000 -0.00822 0.00000 0.00000 -0.01144
33 3S 0.00000 0.00002 0.00000 0.00000 -0.00010
34 4S 0.00000 0.01210 0.00000 0.00000 0.01613
35 5PX 0.00000 0.00000 -0.01743 0.00000 0.00000
36 5PY -0.01492 0.00000 0.00000 -0.01743 0.00000
37 5PZ 0.00000 -0.06209 0.00000 0.00000 -0.08291
38 6PX 0.00000 0.00000 -0.02031 0.00000 0.00000
39 6PY -0.01743 0.00000 0.00000 -0.02031 0.00000
40 6PZ 0.00000 -0.08291 0.00000 0.00000 -0.11075
41 7PX 0.00000 0.00000 -0.02515 0.00000 0.00000
42 7PY -0.02109 0.00000 0.00000 -0.02515 0.00000
43 7PZ 0.00000 -0.04971 0.00000 0.00000 -0.06610
44 8D 0 0.00000 -0.00152 0.00000 0.00000 -0.00206
45 8D+1 0.00000 0.00000 0.00094 0.00000 0.00000
46 8D-1 0.00076 0.00000 0.00000 0.00094 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00738 0.00000 0.00000 -0.00994
50 9D+1 0.00000 0.00000 0.00573 0.00000 0.00000
51 9D-1 0.00465 0.00000 0.00000 0.00573 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00144 0.00000 0.00000 -0.00194
55 10F+1 0.00000 0.00000 0.00125 0.00000 0.00000
56 10F-1 0.00101 0.00000 0.00000 0.00125 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11322
12 7PY 0.00000 0.11322
13 7PZ 0.00000 0.00000 0.04007
14 8D 0 0.00000 0.00000 -0.00128 0.00005
15 8D+1 -0.00063 0.00000 0.00000 0.00000 0.00001
16 8D-1 0.00000 -0.00063 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 -0.00594 0.00022 0.00000
20 9D+1 -0.00277 0.00000 0.00000 0.00000 0.00004
21 9D-1 0.00000 -0.00277 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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Beta Density Matrix:
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1 1 F 1S 1.00557
2 2S -0.13530 0.31939
3 3S 0.00335 0.09663 0.03143
4 4S -0.08223 0.21125 0.06512 0.14592
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34 4S 0.00000 0.00000 0.00000 -0.00033 0.00000
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31 32 33 34 35
31 2 F 1S 1.00557
32 2S -0.13530 0.31939
33 3S 0.00335 0.09663 0.03143
34 4S -0.08223 0.21125 0.06512 0.14592
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36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.01168 -0.02380 -0.00984 -0.03465 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.19747
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.01023 -0.02450 -0.01104 -0.04148 0.00000
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42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00819 -0.01732 -0.00727 -0.02573 0.00000
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45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00080
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00026 0.00019 -0.00030 -0.00235 0.00000
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51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00015 0.00032 0.00003 -0.00029 0.00000
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36 5PY 0.16091
37 5PZ 0.00000 0.06513
38 6PX 0.00000 0.00000 0.24234
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41 7PX 0.11322
42 7PY 0.00000 0.11322
43 7PZ 0.00000 0.00000 0.04007
44 8D 0 0.00000 0.00000 0.00128 0.00005
45 8D+1 0.00063 0.00000 0.00000 0.00000 0.00001
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51 9D-1 0.00000 0.00277 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10F+1 0.00133 0.00000 0.00000 0.00000 0.00001
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00001
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00100
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51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00024
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.01114
2 2S -0.02736 0.63878
3 3S 0.00356 0.14532 0.06285
4 4S -0.02425 0.34983 0.06777 0.29185
5 5PX 0.00000 0.00000 0.00000 0.00000 0.32182
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 0.23520
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 0.05318
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 0.00000 0.00002 0.00000 0.00037 0.00000
32 2S 0.00002 -0.00196 -0.00017 -0.00944 0.00000
33 3S 0.00000 -0.00017 0.00000 -0.00138 0.00000
34 4S 0.00037 -0.00944 -0.00138 -0.01520 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00022 0.00000 -0.00118 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00016
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00003 0.00273 0.00001 -0.00678 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00153
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00036 -0.00507 -0.00176 -0.01942 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00004 0.00166 0.00018 0.00023 0.00000
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54 10F 0 0.00000 0.00011 0.00001 0.00002 0.00000
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56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.32182
7 5PZ 0.00000 0.13025
8 6PX 0.00000 0.00000 0.48468
9 6PY 0.23520 0.00000 0.00000 0.48468
10 6PZ 0.00000 0.10282 0.00000 0.00000 0.22916
11 7PX 0.00000 0.00000 0.21181 0.00000 0.00000
12 7PY 0.05318 0.00000 0.00000 0.21181 0.00000
13 7PZ 0.00000 0.02004 0.00000 0.00000 0.08623
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 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
32 2S 0.00000 0.00022 0.00000 0.00000 0.00273
33 3S 0.00000 0.00000 0.00000 0.00000 0.00001
34 4S 0.00000 -0.00118 0.00000 0.00000 -0.00678
35 5PX 0.00000 0.00000 -0.00016 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.00016 0.00000
37 5PZ 0.00000 0.00006 0.00000 0.00000 0.00665
38 6PX 0.00000 0.00000 -0.00176 0.00000 0.00000
39 6PY -0.00016 0.00000 0.00000 -0.00176 0.00000
40 6PZ 0.00000 0.00665 0.00000 0.00000 0.05059
41 7PX 0.00000 0.00000 -0.00778 0.00000 0.00000
42 7PY -0.00153 0.00000 0.00000 -0.00778 0.00000
43 7PZ 0.00000 0.00861 0.00000 0.00000 0.03769
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00019
45 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00002 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00131 0.00000 0.00000 0.00561
50 9D+1 0.00000 0.00000 0.00137 0.00000 0.00000
51 9D-1 0.00020 0.00000 0.00000 0.00137 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00005 0.00000 0.00000 0.00036
55 10F+1 0.00000 0.00000 0.00010 0.00000 0.00000
56 10F-1 0.00001 0.00000 0.00000 0.00010 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.22644
12 7PY 0.00000 0.22644
13 7PZ 0.00000 0.00000 0.08014
14 8D 0 0.00000 0.00000 0.00000 0.00010
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00022 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
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 F 1S 0.00000 0.00000 0.00036 0.00000 0.00000
32 2S 0.00000 0.00000 -0.00507 0.00005 0.00000
33 3S 0.00000 0.00000 -0.00176 0.00000 0.00000
34 4S 0.00000 0.00000 -0.01942 0.00002 0.00000
35 5PX -0.00153 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.00153 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00861 0.00000 0.00000
38 6PX -0.00778 0.00000 0.00000 0.00000 0.00002
39 6PY 0.00000 -0.00778 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.03769 0.00019 0.00000
41 7PX -0.01980 0.00000 0.00000 0.00000 0.00003
42 7PY 0.00000 -0.01980 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.02655 0.00006 0.00000
44 8D 0 0.00000 0.00000 0.00006 0.00000 0.00000
45 8D+1 0.00003 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00003 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00102 0.00003 0.00000
50 9D+1 0.00140 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00140 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
55 10F+1 0.00005 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00005 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00002
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00201
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00047
21 9D-1 0.00004 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 F 1S 0.00000 0.00000 0.00000 -0.00004 0.00000
32 2S 0.00000 0.00000 0.00000 0.00166 0.00000
33 3S 0.00000 0.00000 0.00000 0.00018 0.00000
34 4S 0.00000 0.00000 0.00000 0.00023 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00020
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00131 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00137
39 6PY 0.00002 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00561 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00140
42 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00102 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00003 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00047 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00012
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00004 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00047
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00008
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00011 0.00000
33 3S 0.00000 0.00000 0.00000 0.00001 0.00000
34 4S 0.00000 0.00000 0.00000 0.00002 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
36 5PY 0.00020 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00010
39 6PY 0.00137 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00036 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00005
42 7PY 0.00140 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00004 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
51 9D-1 0.00012 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00005
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00010 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00005 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 F 1S 2.01114
32 2S -0.02736 0.63878
33 3S 0.00356 0.14532 0.06285
34 4S -0.02425 0.34983 0.06777 0.29185
35 5PX 0.00000 0.00000 0.00000 0.00000 0.32182
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.23520
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.05318
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.32182
37 5PZ 0.00000 0.13025
38 6PX 0.00000 0.00000 0.48468
39 6PY 0.23520 0.00000 0.00000 0.48468
40 6PZ 0.00000 0.10282 0.00000 0.00000 0.22916
41 7PX 0.00000 0.00000 0.21181 0.00000 0.00000
42 7PY 0.05318 0.00000 0.00000 0.21181 0.00000
43 7PZ 0.00000 0.02004 0.00000 0.00000 0.08623
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.22644
42 7PY 0.00000 0.22644
43 7PZ 0.00000 0.00000 0.08014
44 8D 0 0.00000 0.00000 0.00000 0.00010
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00022 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00002
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00201
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00047
51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00047
52 9D+2 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00008
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00005
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00005
57 10F+2 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.96376 0.98188 0.98188 0.00000
2 2S 1.09474 0.54737 0.54737 0.00000
3 3S 0.27639 0.13820 0.13820 0.00000
4 4S 0.63245 0.31622 0.31622 0.00000
5 5PX 0.60871 0.30435 0.30435 0.00000
6 5PY 0.60871 0.30435 0.30435 0.00000
7 5PZ 0.26884 0.13442 0.13442 0.00000
8 6PX 0.92350 0.46175 0.46175 0.00000
9 6PY 0.92350 0.46175 0.46175 0.00000
10 6PZ 0.51523 0.25762 0.25762 0.00000
11 7PX 0.46381 0.23191 0.23191 0.00000
12 7PY 0.46381 0.23191 0.23191 0.00000
13 7PZ 0.23445 0.11723 0.11723 0.00000
14 8D 0 0.00069 0.00034 0.00034 0.00000
15 8D+1 0.00012 0.00006 0.00006 0.00000
16 8D-1 0.00012 0.00006 0.00006 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.01275 0.00638 0.00638 0.00000
20 9D+1 0.00363 0.00182 0.00182 0.00000
21 9D-1 0.00363 0.00182 0.00182 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00069 0.00035 0.00035 0.00000
25 10F+1 0.00023 0.00012 0.00012 0.00000
26 10F-1 0.00023 0.00012 0.00012 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 F 1S 1.96376 0.98188 0.98188 0.00000
32 2S 1.09474 0.54737 0.54737 0.00000
33 3S 0.27639 0.13820 0.13820 0.00000
34 4S 0.63245 0.31622 0.31622 0.00000
35 5PX 0.60871 0.30435 0.30435 0.00000
36 5PY 0.60871 0.30435 0.30435 0.00000
37 5PZ 0.26884 0.13442 0.13442 0.00000
38 6PX 0.92350 0.46175 0.46175 0.00000
39 6PY 0.92350 0.46175 0.46175 0.00000
40 6PZ 0.51523 0.25762 0.25762 0.00000
41 7PX 0.46381 0.23191 0.23191 0.00000
42 7PY 0.46381 0.23191 0.23191 0.00000
43 7PZ 0.23445 0.11723 0.11723 0.00000
44 8D 0 0.00069 0.00034 0.00034 0.00000
45 8D+1 0.00012 0.00006 0.00006 0.00000
46 8D-1 0.00012 0.00006 0.00006 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.01275 0.00638 0.00638 0.00000
50 9D+1 0.00363 0.00182 0.00182 0.00000
51 9D-1 0.00363 0.00182 0.00182 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00069 0.00035 0.00035 0.00000
55 10F+1 0.00023 0.00012 0.00012 0.00000
56 10F-1 0.00023 0.00012 0.00012 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 8.962613 0.037387
2 F 0.037387 8.962613
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 F 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 0.000000
2 F 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 0.000000
2 F 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 51.4420
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.4045 YY= -9.4045 ZZ= -8.7456
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2196 YY= -0.2196 ZZ= 0.4392
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.2678 YYYY= -5.2678 ZZZZ= -28.2957 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.7559 XXZZ= -6.2923 YYZZ= -6.2923
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.088304452486D+01 E-N=-5.381987115505D+02 KE= 1.985758141439D+02
Symmetry AG KE= 8.807559959117D+01
Symmetry B1G KE= 1.714599318062D-34
Symmetry B2G KE= 7.381718468606D+00
Symmetry B3G KE= 7.381718468606D+00
Symmetry AU KE= 2.909475590484D-34
Symmetry B1U KE= 8.335061230451D+01
Symmetry B2U KE= 6.193082655515D+00
Symmetry B3U KE= 6.193082655515D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -26.426369 37.258170
2 (SGU)--O -26.426122 37.254267
3 (SGG)--O -1.776536 3.667246
4 (SGU)--O -1.490576 4.421040
5 (PIU)--O -0.814227 3.096541
6 (PIU)--O -0.814227 3.096541
7 (SGG)--O -0.758824 3.112384
8 (PIG)--O -0.659795 3.690859
9 (PIG)--O -0.659795 3.690859
10 (SGU)--V 0.113380 4.014990
11 (SGU)--V 0.835128 2.497532
12 (PIU)--V 0.870038 2.381023
13 (PIU)--V 0.870038 2.381023
14 (SGG)--V 0.977035 2.243340
15 (PIG)--V 0.999554 2.173113
16 (PIG)--V 0.999554 2.173113
17 (SGG)--V 1.168538 3.041635
18 (SGU)--V 1.746327 3.588098
19 (PIU)--V 1.882391 2.752784
20 (PIU)--V 1.882391 2.752784
21 (DLTG)--V 2.080932 2.841234
22 (DLTG)--V 2.080932 2.841234
23 (DLTU)--V 2.330622 3.127724
24 (DLTU)--V 2.330622 3.127724
25 (SGG)--V 2.416360 4.235912
26 (PIG)--V 2.847312 3.737997
27 (PIG)--V 2.847312 3.737997
28 (SGU)--V 3.312956 5.130360
29 (SGG)--V 4.801257 11.772817
30 (PIU)--V 4.898874 11.781488
31 (PIU)--V 4.898874 11.781488
32 (PIG)--V 5.087322 11.993042
33 (PIG)--V 5.087322 11.993042
34 (SGU)--V 5.792493 11.589093
35 (PIU)--V 6.863098 8.276746
36 (PIU)--V 6.863098 8.276746
37 (SGG)--V 6.892516 8.786946
38 (DLTG)--V 7.127186 8.465092
39 (DLTG)--V 7.127186 8.465092
40 (PHIU)--V 7.313885 8.609218
41 (PHIU)--V 7.313885 8.609218
42 (PHIG)--V 7.347174 8.643829
43 (PHIG)--V 7.347174 8.643829
44 (DLTU)--V 7.453754 8.831479
45 (DLTU)--V 7.453754 8.831479
46 (PIG)--V 7.843652 9.691457
47 (PIG)--V 7.843652 9.691457
48 (SGU)--V 8.197287 11.656190
49 (DLTG)--V 8.703890 12.367745
50 (DLTG)--V 8.703890 12.367745
51 (PIU)--V 8.712329 12.414991
52 (PIU)--V 8.712329 12.414991
53 (DLTU)--V 8.862384 12.482758
54 (DLTU)--V 8.862384 12.482758
55 (SGG)--V 8.991046 19.124446
56 (PIG)--V 9.388585 12.672221
57 (PIG)--V 9.388585 12.672221
58 (SGG)--V 10.016885 25.038126
59 (SGU)--V 10.215233 14.801910
60 (SGU)--V 10.950129 32.540580
Total kinetic energy from orbitals= 1.985758141439D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
2 F(19) 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
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 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 F(19) 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 F(19) 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 Mon Apr 1 17:16:28 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\F2\LOOS\01-Apr-2019\0\\#
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio
n=ES64L-G09RevD.01\State=1-SGG\HF=-198.7548735\MP2=-199.2745791\MP3=-1
99.2731193\PUHF=-198.7548735\PMP2-0=-199.2745791\MP4SDQ=-199.2799468\C
CSD=-199.2782754\CCSD(T)=-199.2956602\RMSD=2.138e-09\PG=D*H [C*(F1.F1)
]\\@
MARY HAD A LITTLE LAMB
HIS FEET WERE BLACK AS SOOT,
AND EVERYWHERE THAT MARY WENT
HIS SOOTY FOOT HE PUT.
-- NONAME
Job cpu time: 0 days 0 hours 8 minutes 9.0 seconds.
File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 17:16:28 2019.
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