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srDFT_G2/G09/Large_core/Molecules/avtz/HF.out

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=HF.inp
Output=HF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128318.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128319.
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
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
H 1 R
Variables:
R 0.91946
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 1
AtmWgt= 18.9984033 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.7928460
AtZNuc= 9.0000000 1.0000000
Leave Link 101 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.2
(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 1 0 0.000000 0.000000 0.919458
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.091946
2 1 0 0.000000 0.000000 -0.827512
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
Leave Link 202 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 41 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
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 0.173752367841
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 0.173752367841
0.2257000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841
0.3041000000D+00 0.1000000000D+01
Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.173752367841
0.9158000000D-01 0.1000000000D+01
Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.173752367841
0.4388000000D+02 0.4190462069D-01
0.9926000000D+01 0.2626978417D+00
0.2930000000D+01 0.7977593735D+00
Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.173752367841
0.9132000000D+00 0.1000000000D+01
Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.173752367841
0.2672000000D+00 0.1000000000D+01
Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.173752367841
0.7361000000D-01 0.1000000000D+01
Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.173752367841
0.3107000000D+01 0.1000000000D+01
Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.173752367841
0.8550000000D+00 0.1000000000D+01
Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.173752367841
0.2920000000D+00 0.1000000000D+01
Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.173752367841
0.1917000000D+01 0.1000000000D+01
Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.173752367841
0.7240000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.563771310569
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.563771310569
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.563771310569
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.563771310569
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.563771310569
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.563771310569
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.563771310569
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.563771310569
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.563771310569
0.2470000000D+00 0.1000000000D+01
There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
There are 30 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 16 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
69 basis functions, 99 primitive gaussians, 80 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1797855257 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= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 69 RedAO= T EigKep= 7.27D-04 NBF= 30 7 16 16
NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
Leave Link 302 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -100.058801092615
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PI) (PI)
(SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
(PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI)
(DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI)
(PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.5
(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=4925458.
IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
LenX= 13420219505 LenY= 13420212664
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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -100.029878129952
DIIS: error= 3.96D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -100.029878129952 IErMin= 1 ErrMin= 3.96D-02
ErrMax= 3.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01
IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.648 Goal= None Shift= 0.000
GapD= 0.648 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.52D-03 MaxDP=3.00D-02 OVMax= 6.72D-02
Cycle 2 Pass 1 IDiag 1:
E= -100.051667941174 Delta-E= -0.021789811222 Rises=F Damp=F
DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -100.051667941174 IErMin= 2 ErrMin= 1.86D-02
ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 1.27D-01
IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
Coeff-Com: 0.210D+00 0.790D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.171D+00 0.829D+00
Gap= 0.712 Goal= None Shift= 0.000
RMSDP=9.78D-04 MaxDP=2.07D-02 DE=-2.18D-02 OVMax= 3.16D-02
Cycle 3 Pass 1 IDiag 1:
E= -100.059708581494 Delta-E= -0.008040640320 Rises=F Damp=F
DIIS: error= 6.58D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -100.059708581494 IErMin= 3 ErrMin= 6.58D-03
ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 1.92D-02
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.58D-02
Coeff-Com: -0.251D-01 0.248D+00 0.777D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.235D-01 0.232D+00 0.792D+00
Gap= 0.679 Goal= None Shift= 0.000
RMSDP=2.80D-04 MaxDP=5.46D-03 DE=-8.04D-03 OVMax= 1.06D-02
Cycle 4 Pass 1 IDiag 1:
E= -100.060941505021 Delta-E= -0.001232923528 Rises=F Damp=F
DIIS: error= 4.01D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -100.060941505021 IErMin= 4 ErrMin= 4.01D-04
ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 2.56D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03
Coeff-Com: 0.503D-02-0.773D-01-0.188D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.501D-02-0.770D-01-0.187D+00 0.126D+01
Gap= 0.680 Goal= None Shift= 0.000
RMSDP=4.55D-05 MaxDP=8.86D-04 DE=-1.23D-03 OVMax= 1.70D-03
Cycle 5 Pass 1 IDiag 1:
E= -100.060954887785 Delta-E= -0.000013382763 Rises=F Damp=F
DIIS: error= 1.28D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -100.060954887785 IErMin= 5 ErrMin= 1.28D-04
ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 9.08D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
Coeff-Com: 0.793D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.792D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01
Gap= 0.681 Goal= None Shift= 0.000
RMSDP=1.28D-05 MaxDP=2.27D-04 DE=-1.34D-05 OVMax= 5.42D-04
Cycle 6 Pass 1 IDiag 1:
E= -100.060955834283 Delta-E= -0.000000946499 Rises=F Damp=F
DIIS: error= 2.71D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -100.060955834283 IErMin= 6 ErrMin= 2.71D-05
ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 4.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01
Coeff: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01
Gap= 0.681 Goal= None Shift= 0.000
RMSDP=3.00D-06 MaxDP=5.55D-05 DE=-9.46D-07 OVMax= 1.18D-04
Cycle 7 Pass 1 IDiag 1:
E= -100.060955867084 Delta-E= -0.000000032801 Rises=F Damp=F
DIIS: error= 3.41D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -100.060955867084 IErMin= 7 ErrMin= 3.41D-06
ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.48D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01
Coeff-Com: 0.111D+01
Coeff: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01
Coeff: 0.111D+01
Gap= 0.681 Goal= None Shift= 0.000
RMSDP=2.65D-07 MaxDP=3.54D-06 DE=-3.28D-08 OVMax= 1.01D-05
Cycle 8 Pass 1 IDiag 1:
E= -100.060955867392 Delta-E= -0.000000000308 Rises=F Damp=F
DIIS: error= 3.08D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -100.060955867392 IErMin= 8 ErrMin= 3.08D-07
ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 3.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01
Coeff-Com: -0.304D+00 0.129D+01
Coeff: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01
Coeff: -0.304D+00 0.129D+01
Gap= 0.681 Goal= None Shift= 0.000
RMSDP=4.25D-08 MaxDP=8.25D-07 DE=-3.08D-10 OVMax= 1.89D-06
Cycle 9 Pass 1 IDiag 1:
E= -100.060955867401 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 2.36D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -100.060955867401 IErMin= 9 ErrMin= 2.36D-08
ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 5.35D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03
Coeff-Com: 0.339D-01-0.194D+00 0.116D+01
Coeff: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03
Coeff: 0.339D-01-0.194D+00 0.116D+01
Gap= 0.681 Goal= None Shift= 0.000
RMSDP=4.70D-09 MaxDP=9.07D-08 DE=-8.78D-12 OVMax= 1.70D-07
SCF Done: E(ROHF) = -100.060955867 A.U. after 9 cycles
NFock= 9 Conv=0.47D-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= 9.996640989123D+01 PE=-2.505084265399D+02 EE= 4.530127525551D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 13.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 2.53D-02 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 9.78D-05
Largest core mixing into a valence orbital is 1.66D-05
Largest valence mixing into a core orbital is 9.78D-05
Largest core mixing into a valence orbital is 1.66D-05
Range of M.O.s used for correlation: 2 69
NBasis= 69 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64
**** Warning!!: The largest alpha MO coefficient is 0.18685387D+02
**** Warning!!: The largest beta MO coefficient is 0.18685387D+02
Singles contribution to E2= -0.2106737367D-15
Leave Link 801 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 7.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 13421463052
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3000356
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 4 LenV= 13421463052
LASXX= 152996 LTotXX= 152996 LenRXX= 881280
LTotAB= 143444 MaxLAS= 881280 LenRXY= 143444
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2990804
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6945243695D-02 E2= -0.3562580093D-01
alpha-beta T2 = 0.3813422419D-01 E2= -0.2086769780D+00
beta-beta T2 = 0.6945243695D-02 E2= -0.3562580093D-01
ANorm= 0.1025682559D+01
E2 = -0.2799285799D+00 EUMP2 = -0.10034088444729D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10006095587D+03 E(PMP2)= -0.10034088445D+03
Leave Link 804 at Fri Apr 5 07:35:03 2019, MaxMem= 13421772800 cpu: 17.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.18747991D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.1488396D-02 conv= 1.00D-05.
RLE energy= -0.2769034053
E3= 0.11834256D-02 EROMP3= -0.10033970102D+03
E4(SDQ)= -0.31066250D-02 ROMP4(SDQ)= -0.10034280765D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27687036 E(Corr)= -100.33782622
NORM(A)= 0.10249824D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5158396D-01 conv= 1.00D-05.
RLE energy= -0.2766720051
DE(Corr)= -0.27556145 E(CORR)= -100.33651731 Delta= 1.31D-03
NORM(A)= 0.10247960D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2377729D-01 conv= 1.00D-05.
RLE energy= -0.2787727291
DE(Corr)= -0.27648664 E(CORR)= -100.33744251 Delta=-9.25D-04
NORM(A)= 0.10253904D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.9435909D-02 conv= 1.00D-05.
RLE energy= -0.2823391296
DE(Corr)= -0.27815836 E(CORR)= -100.33911422 Delta=-1.67D-03
NORM(A)= 0.10278295D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.0512437D-02 conv= 1.00D-05.
RLE energy= -0.2810676608
DE(Corr)= -0.28286851 E(CORR)= -100.34382438 Delta=-4.71D-03
NORM(A)= 0.10267679D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.2096543D-03 conv= 1.00D-05.
RLE energy= -0.2810873089
DE(Corr)= -0.28101611 E(CORR)= -100.34197198 Delta= 1.85D-03
NORM(A)= 0.10268105D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.0863387D-04 conv= 1.00D-05.
RLE energy= -0.2810872474
DE(Corr)= -0.28108787 E(CORR)= -100.34204374 Delta=-7.18D-05
NORM(A)= 0.10268123D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.4958357D-05 conv= 1.00D-05.
RLE energy= -0.2810875276
DE(Corr)= -0.28108778 E(CORR)= -100.34204365 Delta= 8.46D-08
NORM(A)= 0.10268127D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.2670407D-05 conv= 1.00D-05.
RLE energy= -0.2810874551
DE(Corr)= -0.28108733 E(CORR)= -100.34204319 Delta= 4.58D-07
NORM(A)= 0.10268129D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.6557661D-06 conv= 1.00D-05.
RLE energy= -0.2810873591
DE(Corr)= -0.28108747 E(CORR)= -100.34204334 Delta=-1.47D-07
NORM(A)= 0.10268129D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.1956915D-06 conv= 1.00D-05.
RLE energy= -0.2810874087
DE(Corr)= -0.28108740 E(CORR)= -100.34204327 Delta= 7.09D-08
NORM(A)= 0.10268129D+01
CI/CC converged in 11 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.20D-06 Conv= 1.00D-05
Largest amplitude= 3.27D-02
Time for triples= 3592.85 seconds.
T4(CCSD)= -0.79446548D-02
T5(CCSD)= 0.41374240D-03
CCSD(T)= -0.10034957418D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 07:37:49 2019, MaxMem= 13421772800 cpu: 3842.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI)
(PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -26.29948 -1.60195 -0.76772 -0.65029 -0.65029
Alpha virt. eigenvalues -- 0.03049 0.13876 0.20129 0.20129 0.20796
Alpha virt. eigenvalues -- 0.28545 0.28545 0.31063 0.42711 0.71009
Alpha virt. eigenvalues -- 0.75987 0.75987 0.82667 0.82667 0.94895
Alpha virt. eigenvalues -- 1.04191 1.04191 1.06953 1.08553 1.08553
Alpha virt. eigenvalues -- 1.14526 1.14526 1.14908 1.66748 1.66748
Alpha virt. eigenvalues -- 1.98308 2.39037 2.73156 2.80809 2.80809
Alpha virt. eigenvalues -- 2.90409 2.90409 2.93436 2.93436 3.15914
Alpha virt. eigenvalues -- 3.15914 3.16136 3.62417 3.62417 4.08877
Alpha virt. eigenvalues -- 4.16343 4.16343 4.30252 4.30252 4.76827
Alpha virt. eigenvalues -- 4.76827 5.06303 5.65286 6.07161 6.07161
Alpha virt. eigenvalues -- 7.53892 8.82968 8.82968 8.91885 8.91885
Alpha virt. eigenvalues -- 9.23706 9.23706 9.34319 9.35890 9.35890
Alpha virt. eigenvalues -- 9.54877 9.54877 9.88007 14.60028
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -26.29948 -1.60195 -0.76772 -0.65029 -0.65029
1 1 F 1S 0.97645 -0.21646 -0.05114 0.00000 0.00000
2 2S -0.00890 0.52735 0.13341 0.00000 0.00000
3 3S 0.04382 0.15693 0.04415 0.00000 0.00000
4 4S 0.00481 0.34058 0.25287 0.00000 0.00000
5 5S 0.00040 0.03204 0.05668 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.38065
7 6PY 0.00000 0.00000 0.00000 0.38065 0.00000
8 6PZ -0.00128 -0.03416 0.32343 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.47075
10 7PY 0.00000 0.00000 0.00000 0.47075 0.00000
11 7PZ 0.00125 -0.04849 0.39117 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.33658
13 8PY 0.00000 0.00000 0.00000 0.33658 0.00000
14 8PZ -0.00229 -0.02687 0.19378 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02933
16 9PY 0.00000 0.00000 0.00000 0.02933 0.00000
17 9PZ -0.00020 -0.00418 0.01056 0.00000 0.00000
18 10D 0 0.00001 0.00268 -0.00797 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00376
20 10D-1 0.00000 0.00000 0.00000 -0.00376 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00054 0.00805 -0.01794 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01148
25 11D-1 0.00000 0.00000 0.00000 -0.01148 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00102 0.00428 0.00179 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00955
30 12D-1 0.00000 0.00000 0.00000 -0.00955 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00011 -0.00154 0.00335 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00229
35 13F-1 0.00000 0.00000 0.00000 0.00229 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00005 -0.00074 0.00212 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00230
42 14F-1 0.00000 0.00000 0.00000 0.00230 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00055 0.08549 -0.15931 0.00000 0.00000
48 2S -0.00251 0.04060 -0.27337 0.00000 0.00000
49 3S -0.00058 -0.02173 -0.06882 0.00000 0.00000
50 4S 0.00008 -0.00053 -0.00097 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01210
52 5PY 0.00000 0.00000 0.00000 0.01210 0.00000
53 5PZ 0.00055 0.01501 -0.01478 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02043
55 6PY 0.00000 0.00000 0.00000 0.02043 0.00000
56 6PZ -0.00015 0.00633 -0.05804 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00784
58 7PY 0.00000 0.00000 0.00000 0.00784 0.00000
59 7PZ 0.00002 -0.00642 -0.00798 0.00000 0.00000
60 8D 0 0.00014 0.00274 -0.00571 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00539
62 8D-1 0.00000 0.00000 0.00000 0.00539 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00051 0.00170 -0.01100 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00100
67 9D-1 0.00000 0.00000 0.00000 0.00100 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.03049 0.13876 0.20129 0.20129 0.20796
1 1 F 1S -0.02018 0.00740 0.00000 0.00000 0.04307
2 2S 0.05000 -0.05608 0.00000 0.00000 -0.12165
3 3S 0.01337 -0.01659 0.00000 0.00000 -0.05189
4 4S 0.37448 1.05849 0.00000 0.00000 0.38762
5 5S 1.39904 7.82206 0.00000 0.00000 -0.36423
6 6PX 0.00000 0.00000 0.00000 -0.10001 0.00000
7 6PY 0.00000 0.00000 -0.10001 0.00000 0.00000
8 6PZ -0.03545 0.09401 0.00000 0.00000 0.04015
9 7PX 0.00000 0.00000 0.00000 -0.07213 0.00000
10 7PY 0.00000 0.00000 -0.07213 0.00000 0.00000
11 7PZ -0.06251 0.06387 0.00000 0.00000 0.00162
12 8PX 0.00000 0.00000 0.00000 -0.29653 0.00000
13 8PY 0.00000 0.00000 -0.29653 0.00000 0.00000
14 8PZ -0.38017 -0.50164 0.00000 0.00000 -0.68001
15 9PX 0.00000 0.00000 0.00000 1.36964 0.00000
16 9PY 0.00000 0.00000 1.36964 0.00000 0.00000
17 9PZ -0.22110 -2.32316 0.00000 0.00000 1.66423
18 10D 0 -0.00060 -0.00121 0.00000 0.00000 -0.00222
19 10D+1 0.00000 0.00000 0.00000 -0.00154 0.00000
20 10D-1 0.00000 0.00000 -0.00154 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01577 0.02411 0.00000 0.00000 0.06438
24 11D+1 0.00000 0.00000 0.00000 0.02025 0.00000
25 11D-1 0.00000 0.00000 0.02025 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.09447 0.07883 0.00000 0.00000 0.18193
29 12D+1 0.00000 0.00000 0.00000 -0.06924 0.00000
30 12D-1 0.00000 0.00000 -0.06924 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00035 -0.00180 0.00000 0.00000 0.00011
34 13F+1 0.00000 0.00000 0.00000 -0.00163 0.00000
35 13F-1 0.00000 0.00000 -0.00163 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.01150 0.00332 0.00000 0.00000 -0.03321
41 14F+1 0.00000 0.00000 0.00000 -0.00194 0.00000
42 14F-1 0.00000 0.00000 -0.00194 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00763 0.02086 0.00000 0.00000 0.06562
48 2S -0.47827 -0.48064 0.00000 0.00000 -1.11129
49 3S -0.89454 -7.07731 0.00000 0.00000 2.40675
50 4S -1.31662 -1.10356 0.00000 0.00000 -0.77012
51 5PX 0.00000 0.00000 0.00000 0.00475 0.00000
52 5PY 0.00000 0.00000 0.00475 0.00000 0.00000
53 5PZ -0.00064 -0.00304 0.00000 0.00000 -0.04142
54 6PX 0.00000 0.00000 0.00000 -0.01523 0.00000
55 6PY 0.00000 0.00000 -0.01523 0.00000 0.00000
56 6PZ -0.14509 -0.45776 0.00000 0.00000 -0.33643
57 7PX 0.00000 0.00000 0.00000 -0.27808 0.00000
58 7PY 0.00000 0.00000 -0.27808 0.00000 0.00000
59 7PZ -0.25374 -2.70502 0.00000 0.00000 -0.44686
60 8D 0 -0.00898 -0.02049 0.00000 0.00000 -0.02826
61 8D+1 0.00000 0.00000 0.00000 0.00736 0.00000
62 8D-1 0.00000 0.00000 0.00736 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.01885 -0.25233 0.00000 0.00000 -0.01817
66 9D+1 0.00000 0.00000 0.00000 -0.05970 0.00000
67 9D-1 0.00000 0.00000 -0.05970 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.28545 0.28545 0.31063 0.42711 0.71009
1 1 F 1S 0.00000 0.00000 0.03863 0.03052 -0.03153
2 2S 0.00000 0.00000 -0.11084 -0.00288 0.11982
3 3S 0.00000 0.00000 -0.05273 0.00113 0.02023
4 4S 0.00000 0.00000 0.44959 -2.90014 0.37950
5 5S 0.00000 0.00000 4.75333 -14.96446 -8.24770
6 6PX 0.00000 -0.03956 0.00000 0.00000 0.00000
7 6PY -0.03956 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.01983 0.15673 -0.07059
9 7PX 0.00000 -0.00079 0.00000 0.00000 0.00000
10 7PY -0.00079 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.04742 0.33290 -0.15990
12 8PX 0.00000 -0.73219 0.00000 0.00000 0.00000
13 8PY -0.73219 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -1.74843 1.79988 -0.47057
15 9PX 0.00000 -1.67866 0.00000 0.00000 0.00000
16 9PY -1.67866 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -1.89459 2.71814 2.55547
18 10D 0 0.00000 0.00000 -0.00201 0.00749 -0.02069
19 10D+1 0.00000 0.00077 0.00000 0.00000 0.00000
20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 -2.37120 1.44673 -2.47252
49 3S 0.00000 0.00000 -3.45417 15.11356 9.99338
50 4S 0.00000 0.00000 -0.43612 0.86910 -0.03327
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52 5PY 0.01093 0.00000 0.00000 0.00000 0.00000
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58 7PY 2.40168 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.75987 0.75987 0.82667 0.82667 0.94895
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3 3S 0.00000 0.00000 0.00000 0.00000 0.04276
4 4S 0.00000 0.00000 0.00000 0.00000 -3.71488
5 5S 0.00000 0.00000 0.00000 0.00000 -6.09971
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48 2S 0.00000 0.00000 0.00000 0.00000 0.46559
49 3S 0.00000 0.00000 0.00000 0.00000 7.54777
50 4S 0.00000 0.00000 0.00000 0.00000 0.25452
51 5PX 0.00000 0.00000 0.00000 0.03049 0.00000
52 5PY 0.00000 0.00000 0.03049 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03302
54 6PX 0.00000 0.00000 0.00000 -0.87072 0.00000
55 6PY 0.00000 0.00000 -0.87072 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.98895
57 7PX 0.00000 0.00000 0.00000 -2.29551 0.00000
58 7PY 0.00000 0.00000 -2.29551 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 3.40016
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.01711
61 8D+1 0.00000 0.00000 0.00000 -0.02015 0.00000
62 8D-1 0.00000 0.00000 -0.02015 0.00000 0.00000
63 8D+2 0.00000 -0.04750 0.00000 0.00000 0.00000
64 8D-2 -0.04750 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.87481 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.04191 1.04191 1.06953 1.08553 1.08553
1 1 F 1S 0.00000 0.00000 0.09995 0.00000 0.00000
2 2S 0.00000 0.00000 -0.10590 0.00000 0.00000
3 3S 0.00000 0.00000 -0.00776 0.00000 0.00000
4 4S 0.00000 0.00000 -5.80386 0.00000 0.00000
5 5S 0.00000 0.00000 -3.84783 0.00000 0.00000
6 6PX -0.00519 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 -0.04350 0.00000 0.00000
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10 7PY 0.00000 -0.05641 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.15223 0.00000 0.00000
12 8PX 0.96863 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.96863 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 6.93149 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.14140
28 12D 0 0.00000 0.00000 -3.24462 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 1.41996
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48 2S 0.00000 0.00000 10.68975 0.00000 0.00000
49 3S 0.00000 0.00000 1.51840 0.00000 0.00000
50 4S 0.00000 0.00000 0.40504 0.00000 0.00000
51 5PX 0.00536 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00536 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.08194 0.00000 0.00000
54 6PX -0.21775 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.21775 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 2.87172 0.00000 0.00000
57 7PX 0.05226 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.05226 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 -0.31454 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.11787 0.00000 0.00000
61 8D+1 0.02211 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.02211 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.02905 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.02905
65 9D 0 0.00000 0.00000 -0.42656 0.00000 0.00000
66 9D+1 -0.95300 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 -1.08453 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 -1.08453
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V V V V V
Eigenvalues -- 1.14526 1.14526 1.14908 1.66748 1.66748
1 1 F 1S 0.00000 0.00000 0.02624 0.00000 0.00000
2 2S 0.00000 0.00000 0.00400 0.00000 0.00000
3 3S 0.00000 0.00000 0.04260 0.00000 0.00000
4 4S 0.00000 0.00000 -6.31636 0.00000 0.00000
5 5S 0.00000 0.00000 -11.53369 0.00000 0.00000
6 6PX 0.00000 -0.26422 0.00000 0.00000 -0.00830
7 6PY -0.26422 0.00000 0.00000 -0.00830 0.00000
8 6PZ 0.00000 0.00000 -0.24823 0.00000 0.00000
9 7PX 0.00000 -0.74968 0.00000 0.00000 -0.16853
10 7PY -0.74968 0.00000 0.00000 -0.16853 0.00000
11 7PZ 0.00000 0.00000 -0.06550 0.00000 0.00000
12 8PX 0.00000 1.18298 0.00000 0.00000 4.44758
13 8PY 1.18298 0.00000 0.00000 4.44758 0.00000
14 8PZ 0.00000 0.00000 5.11965 0.00000 0.00000
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16 9PY -0.50624 0.00000 0.00000 0.58319 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.23087 0.00000 0.00000
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48 2S 0.00000 0.00000 5.07531 0.00000 0.00000
49 3S 0.00000 0.00000 12.19519 0.00000 0.00000
50 4S 0.00000 0.00000 0.49442 0.00000 0.00000
51 5PX 0.00000 -0.03754 0.00000 0.00000 0.08591
52 5PY -0.03754 0.00000 0.00000 0.08591 0.00000
53 5PZ 0.00000 0.00000 0.08600 0.00000 0.00000
54 6PX 0.00000 0.23862 0.00000 0.00000 -4.05791
55 6PY 0.23862 0.00000 0.00000 -4.05791 0.00000
56 6PZ 0.00000 0.00000 3.15952 0.00000 0.00000
57 7PX 0.00000 -0.06658 0.00000 0.00000 -1.46808
58 7PY -0.06658 0.00000 0.00000 -1.46808 0.00000
59 7PZ 0.00000 0.00000 3.91227 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.21171 0.00000 0.00000
61 8D+1 0.00000 -0.05947 0.00000 0.00000 -0.14412
62 8D-1 -0.05947 0.00000 0.00000 -0.14412 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.68629 0.00000 0.00000
66 9D+1 0.00000 0.26997 0.00000 0.00000 -2.18677
67 9D-1 0.26997 0.00000 0.00000 -2.18677 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.98308 2.39037 2.73156 2.80809 2.80809
1 1 F 1S 0.03781 0.00465 0.00014 0.00000 0.00000
2 2S -0.29766 1.15587 1.26042 0.00000 0.00000
3 3S -0.11389 0.30517 0.54963 0.00000 0.00000
4 4S -5.32274 -2.54767 -17.86941 0.00000 0.00000
5 5S -8.05061 -2.32930 -6.25597 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.21020 -0.04139 0.10731 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.63091 -0.30389 1.59046 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 1.69475 2.78501 10.55590 0.00000 0.00000
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17 9PZ 1.63550 0.77738 0.59233 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 1.07613 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.07613
28 12D 0 -0.22619 -1.45611 -2.82332 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4S 0.13801 -0.01814 0.37708 0.00000 0.00000
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55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 3.53730 0.27714 7.71801 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 2.89217 0.01008 2.21814 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 2.90409 2.90409 2.93436 2.93436 3.15914
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7 6PY 0.00000 0.02942 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.03645 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 1.01528
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 1.08642 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.22750 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.22750 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.49790 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.49790 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX -0.25229 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 -0.25229 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 -0.14564 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 -0.14564 0.00000 0.00000 0.00000
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64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 9D+1 0.38745 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.38745 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.51538
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 3.15914 3.16136 3.62417 3.62417 4.08877
1 1 F 1S 0.00000 -0.00297 0.00000 0.00000 -0.04636
2 2S 0.00000 -0.43469 0.00000 0.00000 0.20556
3 3S 0.00000 -0.15368 0.00000 0.00000 0.21919
4 4S 0.00000 -1.17731 0.00000 0.00000 -6.50929
5 5S 0.00000 -3.17583 0.00000 0.00000 -4.61662
6 6PX 0.00000 0.00000 0.00000 0.03484 0.00000
7 6PY 0.00000 0.00000 0.03484 0.00000 0.00000
8 6PZ 0.00000 0.09046 0.00000 0.00000 0.07835
9 7PX 0.00000 0.00000 0.00000 0.03559 0.00000
10 7PY 0.00000 0.00000 0.03559 0.00000 0.00000
11 7PZ 0.00000 0.32507 0.00000 0.00000 0.55092
12 8PX 0.00000 0.00000 0.00000 -3.00346 0.00000
13 8PY 0.00000 0.00000 -3.00346 0.00000 0.00000
14 8PZ 0.00000 -0.54393 0.00000 0.00000 4.73288
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16 9PY 0.00000 0.00000 -0.36023 0.00000 0.00000
17 9PZ 0.00000 0.40638 0.00000 0.00000 0.91385
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22 10D-2 0.00520 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.14418 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.64903 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 1.42993 0.00000 0.00000 -1.54762
29 12D+1 0.00000 0.00000 0.00000 1.91956 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.15886 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 1.01528 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.18267 0.00000 0.00000 0.97947
48 2S 0.00000 -1.18930 0.00000 0.00000 6.59511
49 3S 0.00000 4.47224 0.00000 0.00000 4.59491
50 4S 0.00000 0.03193 0.00000 0.00000 0.16194
51 5PX 0.00000 0.00000 0.00000 -0.06107 0.00000
52 5PY 0.00000 0.00000 -0.06107 0.00000 0.00000
53 5PZ 0.00000 -0.27542 0.00000 0.00000 -0.40816
54 6PX 0.00000 0.00000 0.00000 3.12933 0.00000
55 6PY 0.00000 0.00000 3.12933 0.00000 0.00000
56 6PZ 0.00000 1.48504 0.00000 0.00000 3.21697
57 7PX 0.00000 0.00000 0.00000 0.84721 0.00000
58 7PY 0.00000 0.00000 0.84721 0.00000 0.00000
59 7PZ 0.00000 1.62178 0.00000 0.00000 0.95278
60 8D 0 0.00000 0.23370 0.00000 0.00000 0.83084
61 8D+1 0.00000 0.00000 0.00000 0.15131 0.00000
62 8D-1 0.00000 0.00000 0.15131 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 -0.08011 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.66736 0.00000 0.00000 0.03370
66 9D+1 0.00000 0.00000 0.00000 1.32902 0.00000
67 9D-1 0.00000 0.00000 1.32902 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.51538 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 4.16343 4.16343 4.30252 4.30252 4.76827
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.05783 0.00000
7 6PY 0.00000 0.00000 -0.05783 0.00000 0.85357
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.17799 0.00000
10 7PY 0.00000 0.00000 -0.17799 0.00000 -0.73592
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -2.00023 0.00000
13 8PY 0.00000 0.00000 -2.00023 0.00000 1.40148
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.02047 0.00000
16 9PY 0.00000 0.00000 -0.02047 0.00000 -0.15214
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 -0.03468 0.00000 0.01546
21 10D+2 -0.00771 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.00771 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.37708 0.00000
25 11D-1 0.00000 0.00000 0.37708 0.00000 -0.87311
26 11D+2 -0.35562 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.35562 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 1.15176 0.00000
30 12D-1 0.00000 0.00000 1.15176 0.00000 -0.41788
31 12D+2 0.10645 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.10645 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.06293 0.00000
35 13F-1 0.00000 0.00000 -0.06293 0.00000 -0.05203
36 13F+2 -0.07264 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 -0.07264 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 -0.26505 0.00000
42 14F-1 0.00000 0.00000 -0.26505 0.00000 0.79938
43 14F+2 0.63148 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.63148 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 -1.05231 0.00000
52 5PY 0.00000 0.00000 -1.05231 0.00000 -0.79357
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 2.72255 0.00000
55 6PY 0.00000 0.00000 2.72255 0.00000 -0.85790
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.20292 0.00000
58 7PY 0.00000 0.00000 0.20292 0.00000 -0.15818
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 1.03193 0.00000
62 8D-1 0.00000 0.00000 1.03193 0.00000 -0.92792
63 8D+2 1.20028 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 1.20028 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.71659 0.00000
67 9D-1 0.00000 0.00000 0.71659 0.00000 -0.14491
68 9D+2 -0.27779 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 -0.27779 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 4.76827 5.06303 5.65286 6.07161 6.07161
1 1 F 1S 0.00000 -0.06028 0.00550 0.00000 0.00000
2 2S 0.00000 0.24738 -0.97776 0.00000 0.00000
3 3S 0.00000 0.10196 -0.39335 0.00000 0.00000
4 4S 0.00000 -1.71664 -8.86892 0.00000 0.00000
5 5S 0.00000 -2.27056 -2.96337 0.00000 0.00000
6 6PX 0.85357 0.00000 0.00000 0.00000 -0.90688
7 6PY 0.00000 0.00000 0.00000 -0.90688 0.00000
8 6PZ 0.00000 -0.67551 -0.22383 0.00000 0.00000
9 7PX -0.73592 0.00000 0.00000 0.00000 1.56952
10 7PY 0.00000 0.00000 0.00000 1.56952 0.00000
11 7PZ 0.00000 0.14403 2.38718 0.00000 0.00000
12 8PX 1.40148 0.00000 0.00000 0.00000 0.50958
13 8PY 0.00000 0.00000 0.00000 0.50958 0.00000
14 8PZ 0.00000 -0.19053 3.18056 0.00000 0.00000
15 9PX -0.15214 0.00000 0.00000 0.00000 0.05723
16 9PY 0.00000 0.00000 0.00000 0.05723 0.00000
17 9PZ 0.00000 0.48084 0.30118 0.00000 0.00000
18 10D 0 0.00000 -0.10050 0.11950 0.00000 0.00000
19 10D+1 0.01546 0.00000 0.00000 0.00000 -0.02874
20 10D-1 0.00000 0.00000 0.00000 -0.02874 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.81388 -0.24658 0.00000 0.00000
24 11D+1 -0.87311 0.00000 0.00000 0.00000 -1.09617
25 11D-1 0.00000 0.00000 0.00000 -1.09617 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.08966 -0.16388 0.00000 0.00000
29 12D+1 -0.41788 0.00000 0.00000 0.00000 -0.54996
30 12D-1 0.00000 0.00000 0.00000 -0.54996 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.02249 0.21646 0.00000 0.00000
34 13F+1 -0.05203 0.00000 0.00000 0.00000 -0.09730
35 13F-1 0.00000 0.00000 0.00000 -0.09730 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 -0.38612 -0.93456 0.00000 0.00000
41 14F+1 0.79938 0.00000 0.00000 0.00000 1.02615
42 14F-1 0.00000 0.00000 0.00000 1.02615 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 -0.92259 -1.61360 0.00000 0.00000
48 2S 0.00000 0.36664 9.06955 0.00000 0.00000
49 3S 0.00000 3.12303 3.58629 0.00000 0.00000
50 4S 0.00000 0.02070 0.11185 0.00000 0.00000
51 5PX -0.79357 0.00000 0.00000 0.00000 -0.89601
52 5PY 0.00000 0.00000 0.00000 -0.89601 0.00000
53 5PZ 0.00000 -1.41579 -0.11333 0.00000 0.00000
54 6PX -0.85790 0.00000 0.00000 0.00000 -1.24866
55 6PY 0.00000 0.00000 0.00000 -1.24866 0.00000
56 6PZ 0.00000 1.54075 6.07724 0.00000 0.00000
57 7PX -0.15818 0.00000 0.00000 0.00000 -0.00064
58 7PY 0.00000 0.00000 0.00000 -0.00064 0.00000
59 7PZ 0.00000 1.01544 1.41493 0.00000 0.00000
60 8D 0 0.00000 -0.58216 1.76171 0.00000 0.00000
61 8D+1 -0.92792 0.00000 0.00000 0.00000 -1.36775
62 8D-1 0.00000 0.00000 0.00000 -1.36775 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.82140 1.07686 0.00000 0.00000
66 9D+1 -0.14491 0.00000 0.00000 0.00000 -0.13474
67 9D-1 0.00000 0.00000 0.00000 -0.13474 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 7.53892 8.82968 8.82968 8.91885 8.91885
1 1 F 1S 0.09410 0.00000 0.00000 0.00000 0.00000
2 2S 0.29234 0.00000 0.00000 0.00000 0.00000
3 3S 0.12738 0.00000 0.00000 0.00000 0.00000
4 4S -11.00952 0.00000 0.00000 0.00000 0.00000
5 5S -2.13298 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -1.15497 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 3.42648 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 6.03309 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.12178 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.19193
22 10D-2 0.00000 0.00000 0.00000 -0.19193 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.11163
27 11D-2 0.00000 0.00000 0.00000 0.11163 0.00000
28 12D 0 -1.81797 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.08315
32 12D-2 0.00000 0.00000 0.00000 0.08315 0.00000
33 13F 0 -0.27832 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 1.24500
37 13F-2 0.00000 0.00000 0.00000 1.24500 0.00000
38 13F+3 0.00000 1.23811 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 1.23811 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.70253
44 14F-2 0.00000 0.00000 0.00000 -0.70253 0.00000
45 14F+3 0.00000 -0.61443 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.61443 0.00000 0.00000
47 2 H 1S 1.25871 0.00000 0.00000 0.00000 0.00000
48 2S 11.63838 0.00000 0.00000 0.00000 0.00000
49 3S 1.66873 0.00000 0.00000 0.00000 0.00000
50 4S 0.17623 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 1.53603 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 4.57065 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.72836 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.91076 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.05622
64 8D-2 0.00000 0.00000 0.00000 -0.05622 0.00000
65 9D 0 0.34753 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.15932
69 9D-2 0.00000 0.00000 0.00000 -0.15932 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 9.23706 9.23706 9.34319 9.35890 9.35890
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2 2S 0.00000 0.00000 -0.83177 0.00000 0.00000
3 3S 0.00000 0.00000 0.62224 0.00000 0.00000
4 4S 0.00000 0.00000 4.94035 0.00000 0.00000
5 5S 0.00000 0.00000 0.93717 0.00000 0.00000
6 6PX -0.03641 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.03641 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.38391 0.00000 0.00000
9 7PX 0.10515 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.10515 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -1.48188 0.00000 0.00000
12 8PX -1.19808 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -1.19808 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -2.34692 0.00000 0.00000
15 9PX -0.11823 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.11823 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.06584 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00376 0.00000 0.00000
19 10D+1 -0.36959 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.36959 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.19097
22 10D-2 0.00000 0.00000 0.00000 1.19097 0.00000
23 11D 0 0.00000 0.00000 0.79221 0.00000 0.00000
24 11D+1 0.23667 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.23667 0.00000 0.00000 0.00000
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V V V V
Eigenvalues -- 9.54877 9.54877 9.88007 14.60028
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Alpha Density Matrix:
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2 2S -0.12967 0.29598
3 3S 0.00656 0.08826 0.02850
4 4S -0.08195 0.21330 0.06482 0.17996
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3 3S 0.00656 0.08826 0.02850
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Full Mulliken population analysis:
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00022 0.00000 0.00000
48 2S 0.00000 0.00000 0.00004 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
56 6PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00032
48 2S 0.00000 0.00000 0.00000 0.00000 0.00011
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00004
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00001
42 14F-1 0.00000 0.00001
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00003 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00003 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00003 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00003 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00000
47 2 H 1S 0.00000 0.06538
48 2S 0.00000 0.06642 0.15277
49 3S 0.00000 0.00680 0.02829 0.01042
50 4S 0.00000 0.00003 0.00018 0.00011 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00029
52 5PY 0.00000 0.00029
53 5PZ 0.00000 0.00000 0.00089
54 6PX 0.00030 0.00000 0.00000 0.00083
55 6PY 0.00000 0.00030 0.00000 0.00000 0.00083
56 6PZ 0.00000 0.00000 0.00117 0.00000 0.00000
57 7PX 0.00003 0.00000 0.00000 0.00019 0.00000
58 7PY 0.00000 0.00003 0.00000 0.00000 0.00019
59 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.00682
57 7PX 0.00000 0.00012
58 7PY 0.00000 0.00000 0.00012
59 7PZ 0.00050 0.00000 0.00000 0.00021
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00008
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00006
62 8D-1 0.00000 0.00006
63 8D+2 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00025
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69
66 9D+1 0.00000
67 9D-1 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.96263 0.98131 0.98131 0.00000
2 2S 1.05100 0.52550 0.52550 0.00000
3 3S 0.26240 0.13120 0.13120 0.00000
4 4S 0.66775 0.33387 0.33387 0.00000
5 5S 0.04170 0.02085 0.02085 0.00000
6 6PX 0.55784 0.27892 0.27892 0.00000
7 6PY 0.55784 0.27892 0.27892 0.00000
8 6PZ 0.42487 0.21243 0.21243 0.00000
9 7PX 0.87795 0.43897 0.43897 0.00000
10 7PY 0.87795 0.43897 0.43897 0.00000
11 7PZ 0.70945 0.35472 0.35472 0.00000
12 8PX 0.50682 0.25341 0.25341 0.00000
13 8PY 0.50682 0.25341 0.25341 0.00000
14 8PZ 0.30920 0.15460 0.15460 0.00000
15 9PX 0.02134 0.01067 0.01067 0.00000
16 9PY 0.02134 0.01067 0.01067 0.00000
17 9PZ 0.00868 0.00434 0.00434 0.00000
18 10D 0 0.00083 0.00042 0.00042 0.00000
19 10D+1 0.00011 0.00006 0.00006 0.00000
20 10D-1 0.00011 0.00006 0.00006 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00600 0.00300 0.00300 0.00000
24 11D+1 0.00079 0.00039 0.00039 0.00000
25 11D-1 0.00079 0.00039 0.00039 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00008 -0.00004 -0.00004 0.00000
29 12D+1 0.00071 0.00035 0.00035 0.00000
30 12D-1 0.00071 0.00035 0.00035 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00032 0.00016 0.00016 0.00000
34 13F+1 0.00004 0.00002 0.00002 0.00000
35 13F-1 0.00004 0.00002 0.00002 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00041 0.00021 0.00021 0.00000
41 14F+1 0.00008 0.00004 0.00004 0.00000
42 14F-1 0.00008 0.00004 0.00004 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.23432 0.11716 0.11716 0.00000
48 2S 0.31333 0.15666 0.15666 0.00000
49 3S 0.00530 0.00265 0.00265 0.00000
50 4S -0.00020 -0.00010 -0.00010 0.00000
51 5PX 0.00523 0.00262 0.00262 0.00000
52 5PY 0.00523 0.00262 0.00262 0.00000
53 5PZ 0.01507 0.00753 0.00753 0.00000
54 6PX 0.01877 0.00939 0.00939 0.00000
55 6PY 0.01877 0.00939 0.00939 0.00000
56 6PZ 0.00035 0.00017 0.00017 0.00000
57 7PX 0.00585 0.00293 0.00293 0.00000
58 7PY 0.00585 0.00293 0.00293 0.00000
59 7PZ -0.00961 -0.00481 -0.00481 0.00000
60 8D 0 0.00232 0.00116 0.00116 0.00000
61 8D+1 0.00351 0.00176 0.00176 0.00000
62 8D-1 0.00351 0.00176 0.00176 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00603 -0.00302 -0.00302 0.00000
66 9D+1 0.00097 0.00048 0.00048 0.00000
67 9D-1 0.00097 0.00048 0.00048 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 9.201691 0.174796
2 H 0.174796 0.448718
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F -0.376487 0.000000
2 H 0.376487 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
Electronic spatial extent (au): <R**2>= 13.8173
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9302 Tot= 1.9302
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.6995 YY= -5.6995 ZZ= -3.5312
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7228 YY= -0.7228 ZZ= 1.4455
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9678 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1423 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1423 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.7845 YYYY= -3.7845 ZZZZ= -3.2144 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.2615 XXZZ= -1.4262 YYZZ= -1.4262
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.179785525706D+00 E-N=-2.505084262372D+02 KE= 9.996640989123D+01
Symmetry A1 KE= 8.743795477564D+01
Symmetry A2 KE=-2.179927013999D-52
Symmetry B1 KE= 6.264227557795D+00
Symmetry B2 KE= 6.264227557795D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -26.299478 37.237938
2 O -1.601947 3.758564
3 O -0.767725 2.722475
4 O -0.650291 3.132114
5 O -0.650291 3.132114
6 V 0.030495 0.110970
7 V 0.138765 0.349326
8 V 0.201289 0.366913
9 V 0.201289 0.366913
10 V 0.207957 0.436173
11 V 0.285453 0.337077
12 V 0.285453 0.337077
13 V 0.310629 0.460528
14 V 0.427107 1.077427
15 V 0.710089 1.279205
16 V 0.759869 0.840127
17 V 0.759869 0.840127
18 V 0.826671 0.947605
19 V 0.826671 0.947605
20 V 0.948948 1.230802
21 V 1.041906 1.159447
22 V 1.041906 1.159447
23 V 1.069528 1.693237
24 V 1.085527 1.149895
25 V 1.085527 1.149895
26 V 1.145256 2.551328
27 V 1.145256 2.551328
28 V 1.149080 2.065952
29 V 1.667476 1.826341
30 V 1.667476 1.826341
31 V 1.983078 3.405103
32 V 2.390373 3.633844
33 V 2.731557 4.285924
34 V 2.808093 3.478860
35 V 2.808093 3.478860
36 V 2.904093 3.713677
37 V 2.904093 3.713677
38 V 2.934358 3.089717
39 V 2.934358 3.089717
40 V 3.159140 3.477046
41 V 3.159140 3.477046
42 V 3.161362 4.019788
43 V 3.624166 3.891242
44 V 3.624166 3.891242
45 V 4.088774 4.866962
46 V 4.163430 4.497324
47 V 4.163430 4.497324
48 V 4.302515 4.829933
49 V 4.302515 4.829933
50 V 4.768273 8.739785
51 V 4.768273 8.739785
52 V 5.063032 8.556582
53 V 5.652861 7.098535
54 V 6.071611 9.638570
55 V 6.071611 9.638570
56 V 7.538917 12.499894
57 V 8.829679 10.147541
58 V 8.829679 10.147541
59 V 8.918853 10.338325
60 V 8.918853 10.338325
61 V 9.237061 10.866713
62 V 9.237061 10.866713
63 V 9.343187 13.166119
64 V 9.358903 12.817548
65 V 9.358903 12.817548
66 V 9.548767 12.854590
67 V 9.548767 12.854590
68 V 9.880069 13.857735
69 V 14.600284 39.254013
Total kinetic energy from orbitals= 9.996640989123D+01
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 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1H1\LOOS\05-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.9194579
3\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.0609559\MP2=-100.340884
4\MP3=-100.339701\PUHF=-100.0609559\PMP2-0=-100.3408844\MP4SDQ=-100.34
28076\CCSD=-100.3420433\CCSD(T)=-100.3495742\RMSD=4.695e-09\PG=C*V [C*
(H1F1)]\\@
In the race for quality, there is no finish line.
-- David T. Kearns
Job cpu time: 0 days 1 hours 5 minutes 5.2 seconds.
File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 07:37:50 2019.
Reference in New Issue Copy Permalink