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diatomics
2019-04-01 22:37:17 +02:00
Entering Gaussian System, Link 0=g09
Input=F_vqz.inp
Output=F_vqz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41420.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41421.
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-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 14:48:52 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
F
NAtoms= 1 NQM= 1 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
IAtWgt= 19
AtmWgt= 18.9984033
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.6288670
AtZNuc= 9.0000000
Leave Link 101 at Mon Apr 1 14:48:52 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
---------------------------------------------------------------------
Stoichiometry F(2)
Framework group OH[O(F)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
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 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 33 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.7453000000D+05 0.2873600224D-03
0.1117000000D+05 0.2212038553D-02
0.2543000000D+04 0.1171492028D-01
0.7210000000D+03 0.4706365356D-01
0.2359000000D+03 0.1588429298D+00
0.8560000000D+02 0.3885366083D+00
0.3355000000D+02 0.6570324899D+00
0.5915000000D+01 -0.5118788342D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1117000000D+05 -0.1141274556D-04
0.7210000000D+03 -0.5115026431D-03
0.2359000000D+03 -0.2370727647D-02
0.8560000000D+02 -0.2583561698D-01
0.3355000000D+02 -0.1101023293D+00
0.1393000000D+02 -0.4731854536D+00
0.5915000000D+01 -0.4549122484D+00
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1843000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.7124000000D+00 0.1000000000D+01
Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.2637000000D+00 0.1000000000D+01
Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.8039000000D+02 0.3138418892D-01
0.1863000000D+02 0.2185767586D+00
0.5694000000D+01 0.8332559023D+00
Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1953000000D+01 0.1000000000D+01
Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.6702000000D+00 0.1000000000D+01
Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.2166000000D+00 0.1000000000D+01
Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.5014000000D+01 0.1000000000D+01
Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.1725000000D+01 0.1000000000D+01
Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.5860000000D+00 0.1000000000D+01
Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.3562000000D+01 0.1000000000D+01
Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.1148000000D+01 0.1000000000D+01
Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
0.2376000000D+01 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
55 basis functions, 89 primitive gaussians, 70 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 55 RedAO= T EigKep= 8.40D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:48:53 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 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= -99.2699523488487
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
(T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
(?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
(T2U) (A2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
(A1G)
Leave Link 401 at Mon Apr 1 14:48:54 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=5758472.
IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941
LenX= 33204941 LenY= 33199600
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -99.3949651347412
DIIS: error= 1.15D-01 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.3949651347412 IErMin= 1 ErrMin= 1.15D-01
ErrMax= 1.15D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.923 Goal= None Shift= 0.000
GapD= 0.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.61D-03 MaxDP=4.01D-02 OVMax= 6.89D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4012868397607 Delta-E= -0.006321705020 Rises=F Damp=T
DIIS: error= 5.70D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -99.4012868397607 IErMin= 2 ErrMin= 5.70D-02
ErrMax= 5.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.17D-01
IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01
Coeff-Com: -0.911D+00 0.191D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.392D+00 0.139D+01
Gap= 0.883 Goal= None Shift= 0.000
RMSDP=5.56D-04 MaxDP=1.15D-02 DE=-6.32D-03 OVMax= 4.55D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4079162706575 Delta-E= -0.006629430897 Rises=F Damp=F
DIIS: error= 1.13D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -99.4079162706575 IErMin= 3 ErrMin= 1.13D-02
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.04D-02
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
Coeff-Com: -0.344D+00 0.631D+00 0.712D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.305D+00 0.560D+00 0.745D+00
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=3.75D-04 MaxDP=1.35D-02 DE=-6.63D-03 OVMax= 2.02D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4088407654314 Delta-E= -0.000924494774 Rises=F Damp=F
DIIS: error= 3.74D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -99.4088407654314 IErMin= 4 ErrMin= 3.74D-03
ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.26D-03
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02
Coeff-Com: -0.983D-01 0.186D+00-0.265D-01 0.939D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.946D-01 0.179D+00-0.255D-01 0.941D+00
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=1.13D-04 MaxDP=3.81D-03 DE=-9.24D-04 OVMax= 6.40D-03
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4089343233218 Delta-E= -0.000093557890 Rises=F Damp=F
DIIS: error= 1.99D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -99.4089343233218 IErMin= 5 ErrMin= 1.99D-03
ErrMax= 1.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.07D-04
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02
Coeff-Com: -0.713D-01 0.133D+00 0.965D-01-0.339D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.699D-01 0.131D+00 0.946D-01-0.332D+00 0.118D+01
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=2.08D-05 MaxDP=6.30D-04 DE=-9.36D-05 OVMax= 1.52D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4089448402056 Delta-E= -0.000010516884 Rises=F Damp=F
DIIS: error= 9.40D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -99.4089448402056 IErMin= 6 ErrMin= 9.40D-04
ErrMax= 9.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.96D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03
Coeff-Com: -0.364D-03 0.158D-02-0.168D-01-0.277D+00 0.314D-01 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.361D-03 0.157D-02-0.166D-01-0.275D+00 0.311D-01 0.126D+01
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=4.45D-05 MaxDP=1.42D-03 DE=-1.05D-05 OVMax= 2.62D-03
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4089518004078 Delta-E= -0.000006960202 Rises=F Damp=F
DIIS: error= 9.41D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -99.4089518004078 IErMin= 7 ErrMin= 9.41D-06
ErrMax= 9.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.80D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01
Coeff-Com: 0.105D+01
Coeff: 0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01
Coeff: 0.105D+01
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=3.44D-07 MaxDP=8.08D-06 DE=-6.96D-06 OVMax= 1.85D-05
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4089518008364 Delta-E= -0.000000000429 Rises=F Damp=F
DIIS: error= 1.29D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -99.4089518008364 IErMin= 8 ErrMin= 1.29D-06
ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02
Coeff-Com: -0.144D+00 0.114D+01
Coeff: 0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02
Coeff: -0.144D+00 0.114D+01
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=4.80D-08 MaxDP=1.36D-06 DE=-4.29D-10 OVMax= 2.17D-06
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4089518008499 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 5.02D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -99.4089518008499 IErMin= 9 ErrMin= 5.02D-07
ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.67D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03
Coeff-Com: 0.227D-02-0.110D+00 0.111D+01
Coeff: 0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03
Coeff: 0.227D-02-0.110D+00 0.111D+01
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=2.06D-08 MaxDP=7.18D-07 DE=-1.36D-11 OVMax= 1.15D-06
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4089518008517 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 6.31D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -99.4089518008517 IErMin=10 ErrMin= 6.31D-08
ErrMax= 6.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04
Coeff-Com: 0.286D-03 0.699D-02-0.119D+00 0.111D+01
Coeff: 0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04
Coeff: 0.286D-03 0.699D-02-0.119D+00 0.111D+01
Gap= 0.897 Goal= None Shift= 0.000
RMSDP=2.76D-09 MaxDP=9.28D-08 DE=-1.75D-12 OVMax= 1.60D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -99.4089518009 A.U. after 10 cycles
NFock= 10 Conv=0.28D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 9.940947638360D+01 PE=-2.386675320785D+02 EE= 3.984910389408D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:48:56 2019, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 8.03D-05
Largest core mixing into a valence orbital is 1.41D-05
Largest valence mixing into a core orbital is 9.69D-05
Largest core mixing into a valence orbital is 3.07D-05
Range of M.O.s used for correlation: 2 55
NBasis= 55 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 54 NOA= 4 NOB= 3 NVA= 50 NVB= 51
Singles contribution to E2= -0.3524356664D-02
Leave Link 801 at Mon Apr 1 14:48:57 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33220399
LASXX= 37381 LTotXX= 37381 LenRXX= 37381
LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760
NonZer= 591192 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2015933
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
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= 3 LenV= 33220399
LASXX= 28395 LTotXX= 28395 LenRXX= 402570
LTotAB= 26190 MaxLAS= 402570 LenRXY= 26190
NonZer= 443394 LenScr= 1310720 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1739480
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.5489949331D-02 E2= -0.3529935158D-01
alpha-beta T2 = 0.2513756717D-01 E2= -0.1710549374D+00
beta-beta T2 = 0.2742364231D-02 E2= -0.1678484032D-01
ANorm= 0.1016994194D+01
E2 = -0.2266634860D+00 EUMP2 = -0.99635615286841D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.99408951801D+02 E(PMP2)= -0.99635615287D+02
Leave Link 804 at Mon Apr 1 14:49:00 2019, MaxMem= 33554432 cpu: 2.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
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= 1540 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.12059962D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.3635664D-02 conv= 1.00D-05.
RLE energy= -0.2240833651
E3= -0.94571437D-02 EROMP3= -0.99645072431D+02
E4(SDQ)= -0.34707196D-03 ROMP4(SDQ)= -0.99645419503D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.22405269 E(Corr)= -99.633004488
NORM(A)= 0.10164766D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.3671065D-02 conv= 1.00D-05.
RLE energy= -0.2257599371
DE(Corr)= -0.23335993 E(CORR)= -99.642311728 Delta=-9.31D-03
NORM(A)= 0.10167568D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.2192744D-02 conv= 1.00D-05.
RLE energy= -0.2296472058
DE(Corr)= -0.23380783 E(CORR)= -99.642759628 Delta=-4.48D-04
NORM(A)= 0.10175901D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.8306551D-02 conv= 1.00D-05.
RLE energy= -0.2402179579
DE(Corr)= -0.23472932 E(CORR)= -99.643681122 Delta=-9.21D-04
NORM(A)= 0.10205547D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4455058D-02 conv= 1.00D-05.
RLE energy= -0.2356264269
DE(Corr)= -0.23749511 E(CORR)= -99.646446910 Delta=-2.77D-03
NORM(A)= 0.10192010D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.5818524D-03 conv= 1.00D-05.
RLE energy= -0.2365696681
DE(Corr)= -0.23632081 E(CORR)= -99.645272611 Delta= 1.17D-03
NORM(A)= 0.10194777D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.8179446D-04 conv= 1.00D-05.
RLE energy= -0.2365676059
DE(Corr)= -0.23656848 E(CORR)= -99.645520278 Delta=-2.48D-04
NORM(A)= 0.10194768D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.1001957D-05 conv= 1.00D-05.
RLE energy= -0.2365678945
DE(Corr)= -0.23656811 E(CORR)= -99.645519912 Delta= 3.65D-07
NORM(A)= 0.10194763D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3550395D-05 conv= 1.00D-05.
RLE energy= -0.2365678244
DE(Corr)= -0.23656778 E(CORR)= -99.645519580 Delta= 3.33D-07
NORM(A)= 0.10194763D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.0908153D-06 conv= 1.00D-05.
RLE energy= -0.2365678507
DE(Corr)= -0.23656781 E(CORR)= -99.645519613 Delta=-3.35D-08
NORM(A)= 0.10194763D+01
CI/CC converged in 10 iterations to DelEn=-3.35D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05
Largest amplitude= 3.43D-02
Time for triples= 134.36 seconds.
T4(CCSD)= -0.47709365D-02
T5(CCSD)= 0.91116650D-04
CCSD(T)= -0.99650199433D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 15:14:24 2019, MaxMem= 33554432 cpu: 139.4
(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 (A1G) (A1G) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
(?A) (A1G) (EG) (?B) (?B) (EG) (?B) (T2G) (?B)
(?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C)
(?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (EG)
(T2G) (T2G) (EG) (T2G) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775
Alpha virt. eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249
Alpha virt. eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712
Alpha virt. eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553
Alpha virt. eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370
Alpha virt. eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219
Alpha virt. eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410
Alpha virt. eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113
Alpha virt. eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562
Alpha virt. eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311
Alpha virt. eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -26.40401 -1.66236 -0.83286 -0.72775 -0.72775
1 1 F 1S -0.32935 -0.07596 0.00000 0.00000 0.00000
2 2S 0.83455 0.32916 0.00000 0.00000 0.00000
3 3S -0.01707 0.29878 0.00000 0.00000 0.00000
4 4S 0.00219 0.58505 0.00000 0.00000 0.00000
5 5S -0.00079 0.27110 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.20121 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.20621
8 6PZ 0.00000 0.00000 0.20121 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.35875 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.37351
11 7PZ 0.00000 0.00000 0.35875 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.43943 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.45164
14 8PZ 0.00000 0.00000 0.43943 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.25180 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.21032
17 9PZ 0.00000 0.00000 0.25180 0.00000 0.00000
18 10D 0 0.00004 0.00041 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00006 0.00071 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00018 -0.00024 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00030 -0.00042 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00172 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 0.00297 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00064 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00026 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00177
36 13F+2 0.00000 0.00000 -0.00083 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 -0.00101 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00229
40 14F 0 0.00000 0.00000 -0.00183 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.00075 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00457
43 14F+2 0.00000 0.00000 -0.00236 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 -0.00289 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00590
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (T2G)--V (T2G)--V
Eigenvalues -- 0.63252 0.66888 0.66888 0.73660 1.53249
1 1 F 1S 0.00000 0.00000 0.00000 0.04649 0.00046
2 2S 0.00000 0.00000 0.00000 -0.15600 0.00012
3 3S 0.00000 0.00000 0.00000 0.16246 0.01355
4 4S 0.00000 0.00000 0.00000 -1.88323 -0.03918
5 5S 0.00000 0.00000 0.00000 1.93236 0.02789
6 6PX 0.00000 0.00000 -0.13664 0.00000 0.00000
7 6PY -0.12719 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.13664 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -0.10820 0.00000 0.00000
10 7PY -0.09520 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.10820 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.74096 0.00000 0.00000
13 8PY -0.72552 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.74096 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 1.27848 0.00000 0.00000
16 9PY 1.28757 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 1.27848 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.00026 0.02593
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.00046 0.04491
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00383 -0.05409
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 0.00663 -0.09369
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.00818 0.52750
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 -0.01417 0.91365
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00076 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00031 0.00000 0.00000
35 13F-1 0.00091 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00099 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 0.00121 0.00000 0.00000
39 13F-3 0.00117 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00009 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00003 0.00000 0.00000
42 14F-1 0.00009 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00011 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 0.00014 0.00000 0.00000
46 14F-3 0.00011 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00095
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.00141
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00187
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
Eigenvalues -- 1.54637 1.54637 1.58364 1.58364 3.13712
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 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20998
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.17393
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 1.78025
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.72834
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.04560 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.05265 0.00000
20 10D-1 0.00000 0.05207 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.02632 0.00000 0.00000
22 10D-2 0.05207 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.09479 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.10945 0.00000
25 11D-1 0.00000 -0.10870 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.05473 0.00000 0.00000
27 11D-2 -0.10870 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.91424 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 1.05568 0.00000
30 12D-1 0.00000 1.05534 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.52784 0.00000 0.00000
32 12D-2 1.05534 0.00000 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 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00277
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 0.00357
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.01111
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 -0.01434
47 15G 0 0.00000 0.00000 -0.00090 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 -0.00057 0.00000
49 15G-1 0.00000 -0.00173 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 -0.00081 0.00000 0.00000
51 15G-2 -0.00081 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 -0.00151 0.00000
53 15G-3 0.00000 -0.00152 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00107 0.00000 0.00000
55 15G-4 -0.00216 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 3.21501 3.21501 4.43771 4.44553 4.44553
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 -0.21318 0.00000 0.00000 -0.00144 0.00000
7 6PY 0.00000 0.00000 -0.00065 0.00000 0.00000
8 6PZ 0.00000 -0.21318 0.00000 0.00000 -0.00144
9 7PX -1.17441 0.00000 0.00000 -0.01563 0.00000
10 7PY 0.00000 0.00000 -0.01667 0.00000 0.00000
11 7PZ 0.00000 -1.17441 0.00000 0.00000 -0.01563
12 8PX 1.77652 0.00000 0.00000 0.02682 0.00000
13 8PY 0.00000 0.00000 0.03382 0.00000 0.00000
14 8PZ 0.00000 1.77652 0.00000 0.00000 0.02682
15 9PX -0.73135 0.00000 0.00000 -0.01017 0.00000
16 9PY 0.00000 0.00000 -0.01113 0.00000 0.00000
17 9PZ 0.00000 -0.73135 0.00000 0.00000 -0.01017
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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 0.00000
22 10D-2 0.00000 0.00000 0.00000 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 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00228 0.00000 0.00000 -0.05789
34 13F+1 0.00093 0.00000 0.00000 -0.02363 0.00000
35 13F-1 0.00000 0.00000 -0.05784 0.00000 0.00000
36 13F+2 0.00000 0.00295 0.00000 0.00000 -0.07474
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00361 0.00000 0.00000 -0.09154 0.00000
39 13F-3 0.00000 0.00000 -0.07467 0.00000 0.00000
40 14F 0 0.00000 -0.00939 0.00000 0.00000 0.63943
41 14F+1 -0.00383 0.00000 0.00000 0.26105 0.00000
42 14F-1 0.00000 0.00000 0.63936 0.00000 0.00000
43 14F+2 0.00000 -0.01213 0.00000 0.00000 0.82550
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.01485 0.00000 0.00000 1.01103 0.00000
46 14F-3 0.00000 0.00000 0.82542 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V (A2U)--V V V (A1G)--V
Eigenvalues -- 4.46921 4.46921 4.50857 4.50857 4.59370
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.07847
2 2S 0.00000 0.00000 0.00000 0.00000 -0.67285
3 3S 0.00000 0.00000 0.00000 0.00000 -2.94423
4 4S 0.00000 0.00000 0.00000 0.00000 3.42199
5 5S 0.00000 0.00000 0.00000 0.00000 -1.29589
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00252
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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 0.00437
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00218
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 -0.00377
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00293
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 0.00508
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.07526 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.09217 0.00000
35 13F-1 -0.07496 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.05829 0.00000 0.00000
37 13F-2 0.00000 -0.09481 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.02380 0.00000
39 13F-3 0.05806 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.82580 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 1.01140 0.00000
42 14F-1 0.82567 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 -0.63966 0.00000 0.00000
44 14F-2 0.00000 1.04440 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.26114 0.00000
46 14F-3 -0.63956 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(EG)--V V V (EG)--V V
Eigenvalues -- 5.23888 5.26311 5.26311 5.33219 5.33219
1 1 F 1S -0.00066 0.00000 0.00000 0.00000 0.00000
2 2S 0.00039 0.00000 0.00000 0.00000 0.00000
3 3S -0.00180 0.00000 0.00000 0.00000 0.00000
4 4S 0.01013 0.00000 0.00000 0.00000 0.00000
5 5S -0.01015 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 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.02601 0.00000 0.00000 -0.04471 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05163
20 10D-1 0.00000 -0.05193 0.00000 0.00000 0.00000
21 10D+2 -0.04505 0.00000 0.00000 0.02581 0.00000
22 10D-2 0.00000 0.00000 -0.05193 0.00000 0.00000
23 11D 0 0.65372 0.00000 0.00000 1.13202 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.30714
25 11D-1 0.00000 1.30738 0.00000 0.00000 0.00000
26 11D+2 1.13228 0.00000 0.00000 -0.65357 0.00000
27 11D-2 0.00000 0.00000 1.30738 0.00000 0.00000
28 12D 0 -0.37038 0.00000 0.00000 -0.64103 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.74020
30 12D-1 0.00000 -0.74053 0.00000 0.00000 0.00000
31 12D+2 -0.64152 0.00000 0.00000 0.37010 0.00000
32 12D-2 0.00000 0.00000 -0.74053 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 0.00000 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 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 0.00000 0.00000 0.00000 0.00000
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 15G 0 -0.00252 0.00000 0.00000 -0.00242 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00153
49 15G-1 0.00000 -0.00460 0.00000 0.00000 0.00000
50 15G+2 -0.00375 0.00000 0.00000 -0.00216 0.00000
51 15G-2 0.00000 0.00000 -0.00217 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00405
53 15G-3 0.00000 -0.00405 0.00000 0.00000 0.00000
54 15G+4 -0.00497 0.00000 0.00000 0.00286 0.00000
55 15G-4 0.00000 0.00000 -0.00573 0.00000 0.00000
31 32 33 34 35
(T2G)--V V V V (T2G)--V
Eigenvalues -- 11.83922 11.84544 11.84544 11.86410 11.86410
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 0.00002 0.00000 0.00000 0.00000 0.00000
4 4S -0.00002 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 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00116 0.00000 0.00000 0.00000 -0.00130
19 10D+1 0.00000 0.00000 0.00000 0.00150 0.00000
20 10D-1 0.00000 0.00212 0.00000 0.00000 0.00000
21 10D+2 0.00201 0.00000 0.00000 0.00000 0.00075
22 10D-2 0.00000 0.00000 0.00212 0.00000 0.00000
23 11D 0 0.00326 0.00000 0.00000 0.00000 -0.00364
24 11D+1 0.00000 0.00000 0.00000 0.00420 0.00000
25 11D-1 0.00000 0.00595 0.00000 0.00000 0.00000
26 11D+2 0.00565 0.00000 0.00000 0.00000 0.00210
27 11D-2 0.00000 0.00000 0.00595 0.00000 0.00000
28 12D 0 -0.00080 0.00000 0.00000 0.00000 0.00091
29 12D+1 0.00000 0.00000 0.00000 -0.00105 0.00000
30 12D-1 0.00000 -0.00147 0.00000 0.00000 0.00000
31 12D+2 -0.00139 0.00000 0.00000 0.00000 -0.00052
32 12D-2 0.00000 0.00000 -0.00147 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 0.00000 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 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 0.00000 0.00000 0.00000 0.00000
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 15G 0 0.37499 0.00000 0.00000 0.00000 -0.55901
48 15G+1 0.00000 0.00000 0.00000 0.35355 0.00000
49 15G-1 0.00000 0.74998 0.00000 0.00000 0.00000
50 15G+2 0.55900 0.00000 0.00000 0.00000 -0.49999
51 15G-2 0.00000 0.00000 0.35355 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.93540 0.00000
53 15G-3 0.00000 0.66142 0.00000 0.00000 0.00000
54 15G+4 0.73949 0.00000 0.00000 0.00000 0.66143
55 15G-4 0.00000 0.00000 0.93539 0.00000 0.00000
36 37 38 39 40
V V V (T2G)--V V
Eigenvalues -- 11.89514 11.89514 11.93850 11.93850 12.73113
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 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -1.41013
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 1.75302
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.02557
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.32581
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 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 0.00000
32 12D-2 0.00000 0.00000 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 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00710
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 -0.00917
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00344
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 0.00445
47 15G 0 0.00000 0.00000 0.00000 0.73951 0.00000
48 15G+1 0.00000 0.00000 0.93541 0.00000 0.00000
49 15G-1 -0.66144 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 -0.66144 0.00000
51 15G-2 0.00000 0.93541 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 -0.35355 0.00000 0.00000
53 15G-3 0.75000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.12500 0.00000
55 15G-4 0.00000 -0.35355 0.00000 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 12.81542 12.81542 15.07350 15.08562 15.08562
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -1.40951 0.00000 0.00000 0.00000 -0.01092
7 6PY 0.00000 0.00000 -0.01272 0.00000 0.00000
8 6PZ 0.00000 -1.40951 0.00000 -0.01092 0.00000
9 7PX 1.75508 0.00000 0.00000 0.00000 0.01767
10 7PY 0.00000 0.00000 0.02191 0.00000 0.00000
11 7PZ 0.00000 1.75508 0.00000 0.01767 0.00000
12 8PX -1.02654 0.00000 0.00000 0.00000 -0.01095
13 8PY 0.00000 0.00000 -0.01245 0.00000 0.00000
14 8PZ 0.00000 -1.02654 0.00000 -0.01095 0.00000
15 9PX 0.32552 0.00000 0.00000 0.00000 0.00310
16 9PY 0.00000 0.00000 0.00409 0.00000 0.00000
17 9PZ 0.00000 0.32552 0.00000 0.00310 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 -0.00242 0.00000 0.00000 0.00000 0.28843
35 13F-1 0.00000 0.00000 0.70648 0.00000 0.00000
36 13F+2 0.00000 -0.00765 0.00000 0.91208 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.00937 0.00000 0.00000 0.00000 1.11707
39 13F-3 0.00000 0.00000 0.91207 0.00000 0.00000
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41 14F+1 0.00117 0.00000 0.00000 0.00000 -0.12487
42 14F-1 0.00000 0.00000 -0.30592 0.00000 0.00000
43 14F+2 0.00000 0.00370 0.00000 -0.39488 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00453 0.00000 0.00000 0.00000 -0.48362
46 14F-3 0.00000 0.00000 -0.39494 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V (A2U)--V V V (EG)--V
Eigenvalues -- 15.12204 15.12204 15.18263 15.18263 16.29311
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00014
2 2S 0.00000 0.00000 0.00000 0.00000 0.00236
3 3S 0.00000 0.00000 0.00000 0.00000 0.01051
4 4S 0.00000 0.00000 0.00000 0.00000 -0.01214
5 5S 0.00000 0.00000 0.00000 0.00000 0.00402
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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(T2G)--V (T2G)--V (EG)--V (T2G)--V (A1G)--V
Eigenvalues -- 16.31809 16.31809 16.39247 16.39247 52.40624
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Alpha Density Matrix:
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2 2S -0.29986 0.80483
3 3S -0.01707 0.08410 0.08956
4 4S -0.04516 0.19440 0.17476 0.34229
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 15G-2 0.00000
52 15G+3 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 0.22848
2 2S 0.19543 1.60965
3 3S 0.00458 -0.10726 0.17912
4 4S 0.01020 -0.14550 0.29684 0.68457
5 5S 0.00267 -0.03409 0.08724 0.26548 0.14699
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.08097
7 6PY 0.00000 0.04252
8 6PZ 0.00000 0.00000 0.08097
9 7PX 0.09399 0.00000 0.00000 0.25741
10 7PY 0.00000 0.05014 0.00000 0.00000 0.13951
11 7PZ 0.00000 0.00000 0.09399 0.00000 0.00000
12 8PX 0.04672 0.00000 0.00000 0.22405 0.00000
13 8PY 0.00000 0.02461 0.00000 0.00000 0.11987
14 8PZ 0.00000 0.00000 0.04672 0.00000 0.00000
15 9PX 0.00778 0.00000 0.00000 0.05029 0.00000
16 9PY 0.00000 0.00333 0.00000 0.00000 0.02187
17 9PZ 0.00000 0.00000 0.00778 0.00000 0.00000
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11 12 13 14 15
11 7PZ 0.25741
12 8PX 0.00000 0.38620
13 8PY 0.00000 0.00000 0.20398
14 8PZ 0.22405 0.00000 0.00000 0.38620
15 9PX 0.00000 0.15146 0.00000 0.00000 0.12680
16 9PY 0.00000 0.00000 0.06502 0.00000 0.00000
17 9PZ 0.05029 0.00000 0.00000 0.15146 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.04424
17 9PZ 0.00000 0.12680
18 10D 0 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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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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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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35 13F-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00001
29 12D+1 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 0.00000
32 12D-2 0.00000 0.00000 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 0.00000 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 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 0.00000 0.00000 0.00000 0.00000
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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00002
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 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 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 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000
37 13F-2 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00001
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
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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 0.00001 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00002
43 14F+2 0.00000 0.00000 0.00001
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00003
47 15G 0 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 15G-2 0.00000
52 15G+3 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 0.44136 0.22068 0.22068 0.00000
2 2S 1.51822 0.75911 0.75911 0.00000
3 3S 0.46052 0.23026 0.23026 0.00000
4 4S 1.11159 0.55580 0.55580 0.00000
5 5S 0.46828 0.23414 0.23414 0.00000
6 6PX 0.22947 0.11473 0.11473 0.00000
7 6PY 0.12060 0.12060 0.00000 0.12060
8 6PZ 0.22947 0.11473 0.11473 0.00000
9 7PX 0.62573 0.31287 0.31287 0.00000
10 7PY 0.33139 0.33139 0.00000 0.33139
11 7PZ 0.62573 0.31287 0.31287 0.00000
12 8PX 0.80844 0.40422 0.40422 0.00000
13 8PY 0.41348 0.41348 0.00000 0.41348
14 8PZ 0.80844 0.40422 0.40422 0.00000
15 9PX 0.33634 0.16817 0.16817 0.00000
16 9PY 0.13445 0.13445 0.00000 0.13445
17 9PZ 0.33634 0.16817 0.16817 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00002 0.00001 0.00001 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00001 0.00001 0.00000 0.00001
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 0.00001 0.00000 0.00000 0.00000
39 13F-3 0.00001 0.00001 0.00000 0.00001
40 14F 0 0.00001 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00002 0.00002 0.00000 0.00002
43 14F+2 0.00001 0.00001 0.00001 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00002 0.00001 0.00001 0.00000
46 14F-3 0.00004 0.00004 0.00000 0.00004
47 15G 0 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 F 9.000000
Atomic-Atomic Spin Densities.
1
1 F 1.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 10.2009
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= -4.8720 YY= -3.9765 ZZ= -4.8720
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2985 YY= 0.5971 ZZ= -0.2985
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= -2.9484 YYYY= -2.0351 ZZZZ= -2.9484 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8306 XXZZ= -0.9828 YYZZ= -0.8306
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-2.386675317929D+02 KE= 9.940947638360D+01
Symmetry AG KE= 8.270675852479D+01
Symmetry B1G KE= 3.486146789424D-37
Symmetry B2G KE= 1.183885668861D-53
Symmetry B3G KE= 3.486146789424D-37
Symmetry AU KE= 1.654388779394D-36
Symmetry B1U KE= 6.614406908269D+00
Symmetry B2U KE= 3.473904042270D+00
Symmetry B3U KE= 6.614406908269D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -26.404014 37.261132
2 (A1G)--O -1.662357 4.092247
3 O -0.832856 3.307203
4 O -0.727753 3.307203
5 O -0.727753 3.473904
6 V 0.632522 1.490215
7 V 0.668879 1.628586
8 V 0.668879 1.628586
9 (T2G)--V 0.736605 2.074393
10 (T2G)--V 1.532492 1.981107
11 (T2G)--V 1.546370 1.980918
12 (T2G)--V 1.546370 1.980918
13 (T2G)--V 1.583644 1.980930
14 (T2G)--V 1.583644 1.980930
15 V 3.137117 6.546557
16 V 3.215006 6.598347
17 V 3.215006 6.598347
18 V 4.437708 4.999206
19 V 4.445531 4.999666
20 V 4.445531 4.999666
21 V 4.469206 4.999498
22 (A2U)--V 4.469206 4.999498
23 V 4.508571 4.999181
24 V 4.508571 4.999181
25 (A1G)--V 4.593696 11.661820
26 (EG)--V 5.238879 7.141447
27 V 5.263107 7.141957
28 V 5.263107 7.141957
29 (EG)--V 5.332193 7.142879
30 V 5.332193 7.142879
31 (T2G)--V 11.839220 13.067761
32 V 11.845444 13.067802
33 V 11.845444 13.067802
34 V 11.864101 13.067901
35 (T2G)--V 11.864101 13.067901
36 V 11.895144 13.068000
37 V 11.895144 13.068000
38 V 11.938499 13.068000
39 (T2G)--V 11.938499 13.068000
40 V 12.731126 25.241773
41 V 12.815420 25.217624
42 V 12.815420 25.217624
43 V 15.073503 18.088615
44 V 15.085621 18.088843
45 V 15.085621 18.088843
46 V 15.122043 18.088880
47 (A2U)--V 15.122043 18.088880
48 V 15.182634 18.089196
49 V 15.182634 18.089196
50 (EG)--V 16.293106 22.214079
51 (T2G)--V 16.318090 22.213950
52 (T2G)--V 16.318090 22.213950
53 (EG)--V 16.392472 22.212917
54 (T2G)--V 16.392472 22.212917
55 (A1G)--V 52.406235 129.704708
Total kinetic energy from orbitals= 1.028833804259D+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
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -3.125879 6.251758 -3.125879
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 -3.1259 -1569.897 -560.178 -523.661 1.0000 0.0000 0.0000
1 F(19) Bbb -3.1259 -1569.897 -560.178 -523.661 0.0000 0.0000 1.0000
Bcc 6.2518 3139.793 1120.356 1047.322 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 15:14:24 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVQZ\F1(2)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
evD.01\HF=-99.4089518\MP2=-99.6356153\MP3=-99.6450724\PUHF=-99.4089518
\PMP2-0=-99.6356153\MP4SDQ=-99.6454195\CCSD=-99.6455196\CCSD(T)=-99.65
01994\RMSD=2.763e-09\PG=OH [O(F1)]\\@
ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE,
BUT IN SAYING WHAT YOU THINK YOUR SELF.
-- JAMES F. STEPHEN
Job cpu time: 0 days 0 hours 2 minutes 25.5 seconds.
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 15:14:25 2019.
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