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srDFT_G2/G09/Mixed_core/Molecules/vtz/ClF.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=ClF.inp
Output=ClF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191719.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191720.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 00:06:42 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
Cl 1 R1
Variables:
R1 1.64275
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 35
AtmWgt= 18.9984033 34.9688527
NucSpn= 1 3
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 -8.1650000
NMagM= 2.6288670 0.8218740
AtZNuc= 9.0000000 17.0000000
Leave Link 101 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 1.642751
---------------------------------------------------------------------
Stoichiometry ClF
Framework group C*V[C*(FCl)]
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 -1.074106
2 17 0 0.000000 0.000000 0.568645
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782
Leave Link 202 at Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 16 primitive shells out of 86 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715
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 -2.029766717715
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 -2.029766717715
0.2257000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715
0.3041000000D+00 0.1000000000D+01
Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715
0.4388000000D+02 0.4190462069D-01
0.9926000000D+01 0.2626978417D+00
0.2930000000D+01 0.7977593735D+00
Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715
0.9132000000D+00 0.1000000000D+01
Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715
0.2672000000D+00 0.1000000000D+01
Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715
0.3107000000D+01 0.1000000000D+01
Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715
0.8550000000D+00 0.1000000000D+01
Atom F1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -2.029766717715
0.1917000000D+01 0.1000000000D+01
Atom Cl2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 1.074582379967
0.4561000000D+06 0.4932294768D-04
0.6833000000D+05 0.3832079673D-03
0.1555000000D+05 0.2009478156D-02
0.4405000000D+04 0.8389501239D-02
0.1439000000D+04 0.2948439505D-01
0.5204000000D+03 0.8787599479D-01
0.2031000000D+03 0.2115897588D+00
0.8396000000D+02 0.3656115543D+00
0.3620000000D+02 0.3412463497D+00
0.1583000000D+02 0.1021625703D+00
0.6334000000D+01 0.2142499488D-02
Atom Cl2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 1.074582379967
0.4405000000D+04 -0.2217479249D-05
0.1439000000D+04 -0.1711897081D-03
0.5204000000D+03 -0.1279228461D-02
0.2031000000D+03 -0.9329562653D-02
0.8396000000D+02 -0.3989100624D-01
0.3620000000D+02 -0.1055360847D+00
0.1583000000D+02 0.9362024461D-02
0.6334000000D+01 0.5105111402D+00
0.2694000000D+01 0.5731507365D+00
Atom Cl2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 1.074582379967
0.1439000000D+04 0.4039492452D-05
0.2031000000D+03 0.2124817652D-03
0.8396000000D+02 0.8594844525D-03
0.3620000000D+02 0.4632481592D-02
0.1583000000D+02 0.4473434898D-03
0.6334000000D+01 -0.7384382448D-01
0.2694000000D+01 -0.3622719942D+00
0.4313000000D+00 0.1166203372D+01
Atom Cl2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.074582379967
0.9768000000D+00 0.1000000000D+01
Atom Cl2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 1.074582379967
0.1625000000D+00 0.1000000000D+01
Atom Cl2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.074582379967
0.6633000000D+03 0.2472064025D-02
0.1568000000D+03 0.1975502338D-01
0.4998000000D+02 0.9099173548D-01
0.1842000000D+02 0.2631878341D+00
0.7240000000D+01 0.4490780732D+00
0.2922000000D+01 0.3601830723D+00
Atom Cl2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 1.074582379967
0.1568000000D+03 0.3034278089D-04
0.4998000000D+02 -0.1224758259D-02
0.1842000000D+02 -0.6014297716D-02
0.7240000000D+01 -0.2764013227D-01
0.2922000000D+01 0.4351056122D-03
0.3818000000D+00 0.1003072725D+01
Atom Cl2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.074582379967
0.1022000000D+01 0.1000000000D+01
Atom Cl2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 1.074582379967
0.1301000000D+00 0.1000000000D+01
Atom Cl2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 1.074582379967
0.1046000000D+01 0.1000000000D+01
Atom Cl2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 1.074582379967
0.3440000000D+00 0.1000000000D+01
Atom Cl2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 1.074582379967
0.7060000000D+00 0.1000000000D+01
There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
There are 28 symmetry adapted basis functions of A1 symmetry.
There are 6 symmetry adapted basis functions of A2 symmetry.
There are 15 symmetry adapted basis functions of B1 symmetry.
There are 15 symmetry adapted basis functions of B2 symmetry.
64 basis functions, 146 primitive gaussians, 74 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 49.2856940974 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 Wed Mar 27 00:06:43 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 64 RedAO= T EigKep= 2.62D-02 NBF= 28 6 15 15
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
Leave Link 302 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 00:06:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -558.433001885212
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 00:06:45 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=4194265.
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
LenX= 32390381 LenY= 32384464
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -558.851341936652
DIIS: error= 9.52D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -558.851341936652 IErMin= 1 ErrMin= 9.52D-02
ErrMax= 9.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-01 BMatP= 2.37D-01
IDIUse=3 WtCom= 4.81D-02 WtEn= 9.52D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.557 Goal= None Shift= 0.000
GapD= 0.557 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.06D-03 MaxDP=6.26D-02 OVMax= 6.74D-02
Cycle 2 Pass 1 IDiag 1:
E= -558.894287894898 Delta-E= -0.042945958246 Rises=F Damp=F
DIIS: error= 9.94D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -558.894287894898 IErMin= 2 ErrMin= 9.94D-03
ErrMax= 9.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 2.37D-01
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.94D-02
Coeff-Com: 0.717D-01 0.928D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.646D-01 0.935D+00
Gap= 0.553 Goal= None Shift= 0.000
RMSDP=9.83D-04 MaxDP=1.27D-02 DE=-4.29D-02 OVMax= 3.41D-02
Cycle 3 Pass 1 IDiag 1:
E= -558.898136165623 Delta-E= -0.003848270726 Rises=F Damp=F
DIIS: error= 6.55D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -558.898136165623 IErMin= 3 ErrMin= 6.55D-03
ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.04D-02
IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02
Coeff-Com: -0.140D-01 0.356D+00 0.658D+00
Coeff-En: 0.000D+00 0.140D+00 0.860D+00
Coeff: -0.131D-01 0.342D+00 0.671D+00
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=3.82D-04 MaxDP=6.11D-03 DE=-3.85D-03 OVMax= 1.67D-02
Cycle 4 Pass 1 IDiag 1:
E= -558.900086373816 Delta-E= -0.001950208193 Rises=F Damp=F
DIIS: error= 7.33D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -558.900086373816 IErMin= 4 ErrMin= 7.33D-04
ErrMax= 7.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-05 BMatP= 3.57D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.33D-03
Coeff-Com: -0.517D-02 0.521D-02 0.100D+00 0.900D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.513D-02 0.518D-02 0.996D-01 0.900D+00
Gap= 0.553 Goal= None Shift= 0.000
RMSDP=4.92D-05 MaxDP=8.33D-04 DE=-1.95D-03 OVMax= 1.41D-03
Cycle 5 Pass 1 IDiag 1:
E= -558.900119171637 Delta-E= -0.000032797820 Rises=F Damp=F
DIIS: error= 1.63D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -558.900119171637 IErMin= 5 ErrMin= 1.63D-04
ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 4.98D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
Coeff-Com: 0.137D-02-0.220D-01-0.400D-01-0.811D-01 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.137D-02-0.219D-01-0.399D-01-0.809D-01 0.114D+01
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=1.89D-05 MaxDP=3.69D-04 DE=-3.28D-05 OVMax= 7.78D-04
Cycle 6 Pass 1 IDiag 1:
E= -558.900122003028 Delta-E= -0.000002831392 Rises=F Damp=F
DIIS: error= 4.98D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -558.900122003028 IErMin= 6 ErrMin= 4.98D-05
ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 1.77D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01
Coeff: -0.494D-04 0.461D-02 0.596D-02-0.415D-01-0.221D+00 0.125D+01
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=7.11D-06 MaxDP=1.08D-04 DE=-2.83D-06 OVMax= 3.02D-04
Cycle 7 Pass 1 IDiag 1:
E= -558.900122323130 Delta-E= -0.000000320102 Rises=F Damp=F
DIIS: error= 2.07D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -558.900122323130 IErMin= 7 ErrMin= 2.07D-05
ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-08 BMatP= 1.44D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00
Coeff-Com: 0.139D+01
Coeff: -0.126D-03 0.482D-03 0.286D-02 0.220D-01-0.484D-01-0.371D+00
Coeff: 0.139D+01
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=2.87D-06 MaxDP=5.03D-05 DE=-3.20D-07 OVMax= 1.44D-04
Cycle 8 Pass 1 IDiag 1:
E= -558.900122360421 Delta-E= -0.000000037290 Rises=F Damp=F
DIIS: error= 3.30D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -558.900122360421 IErMin= 8 ErrMin= 3.30D-06
ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-10 BMatP= 1.30D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01
Coeff-Com: 0.105D-01 0.106D+01
Coeff: 0.110D-04-0.445D-03-0.398D-03 0.222D-02 0.143D-01-0.827D-01
Coeff: 0.105D-01 0.106D+01
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=4.51D-07 MaxDP=5.74D-06 DE=-3.73D-08 OVMax= 1.84D-05
Cycle 9 Pass 1 IDiag 1:
E= -558.900122361475 Delta-E= -0.000000001055 Rises=F Damp=F
DIIS: error= 5.25D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -558.900122361475 IErMin= 9 ErrMin= 5.25D-07
ErrMax= 5.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-11 BMatP= 6.37D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01
Coeff-Com: -0.489D-01-0.162D+00 0.119D+01
Coeff: 0.150D-05 0.484D-04-0.189D-04-0.102D-02-0.737D-04 0.236D-01
Coeff: -0.489D-01-0.162D+00 0.119D+01
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=6.47D-08 MaxDP=7.59D-07 DE=-1.05D-09 OVMax= 2.93D-06
Cycle 10 Pass 1 IDiag 1:
E= -558.900122361497 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 5.00D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -558.900122361497 IErMin=10 ErrMin= 5.00D-08
ErrMax= 5.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.04D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02
Coeff-Com: 0.997D-02 0.150D-01-0.247D+00 0.123D+01
Coeff: -0.323D-06-0.352D-05 0.112D-04 0.163D-03-0.207D-03-0.352D-02
Coeff: 0.997D-02 0.150D-01-0.247D+00 0.123D+01
Gap= 0.554 Goal= None Shift= 0.000
RMSDP=8.79D-09 MaxDP=1.55D-07 DE=-2.21D-11 OVMax= 2.56D-07
SCF Done: E(ROHF) = -558.900122361 A.U. after 10 cycles
NFock= 10 Conv=0.88D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.587579548248D+02 PE=-1.430808824857D+03 EE= 2.638650535729D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 00:06:48 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 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= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.16D-04
Largest core mixing into a valence orbital is 1.52D-04
Largest valence mixing into a core orbital is 4.16D-04
Largest core mixing into a valence orbital is 1.52D-04
Range of M.O.s used for correlation: 7 64
NBasis= 64 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 58 NOA= 7 NOB= 7 NVA= 51 NVB= 51
Singles contribution to E2= -0.4023799559D-14
Leave Link 801 at Wed Mar 27 00:06:49 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 7 LenV= 33240156
LASXX= 157363 LTotXX= 157363 LenRXX= 157363
LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650
NonZer= 1195670 LenScr= 2359296 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3643309
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 7 LenV= 33240156
LASXX= 157363 LTotXX= 157363 LenRXX= 1126650
LTotAB= 131292 MaxLAS= 1126650 LenRXY= 131292
NonZer= 1195670 LenScr= 2359296 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3617238
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1459053554D-01 E2= -0.5588367795D-01
alpha-beta T2 = 0.8620028063D-01 E2= -0.3339513710D+00
beta-beta T2 = 0.1459053554D-01 E2= -0.5588367795D-01
ANorm= 0.1056116164D+01
E2 = -0.4457187269D+00 EUMP2 = -0.55934584108836D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.55890012236D+03 E(PMP2)= -0.55934584109D+03
Leave Link 804 at Wed Mar 27 00:06:53 2019, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4112034.
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.23344683D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.1083922D-02 conv= 1.00D-05.
RLE energy= -0.4364316562
E3= -0.13859988D-01 EROMP3= -0.55935970108D+03
E4(SDQ)= -0.52650813D-02 ROMP4(SDQ)= -0.55936496616D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.43623403 E(Corr)= -559.33635639
NORM(A)= 0.10528578D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.5091848D-01 conv= 1.00D-05.
RLE energy= -0.4399059876
DE(Corr)= -0.44975478 E(CORR)= -559.34987714 Delta=-1.35D-02
NORM(A)= 0.10540830D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.4526996D-01 conv= 1.00D-05.
RLE energy= -0.4488852094
DE(Corr)= -0.45278363 E(CORR)= -559.35290599 Delta=-3.03D-03
NORM(A)= 0.10577098D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.4509373D-01 conv= 1.00D-05.
RLE energy= -0.4655515388
DE(Corr)= -0.45576663 E(CORR)= -559.35588899 Delta=-2.98D-03
NORM(A)= 0.10675463D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.9413355D-02 conv= 1.00D-05.
RLE energy= -0.4617918358
DE(Corr)= -0.46440632 E(CORR)= -559.36452868 Delta=-8.64D-03
NORM(A)= 0.10652749D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.3471012D-02 conv= 1.00D-05.
RLE energy= -0.4631556368
DE(Corr)= -0.46245092 E(CORR)= -559.36257328 Delta= 1.96D-03
NORM(A)= 0.10662418D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7803170D-03 conv= 1.00D-05.
RLE energy= -0.4631432499
DE(Corr)= -0.46314860 E(CORR)= -559.36327096 Delta=-6.98D-04
NORM(A)= 0.10662530D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.4606880D-04 conv= 1.00D-05.
RLE energy= -0.4631463182
DE(Corr)= -0.46314871 E(CORR)= -559.36327107 Delta=-1.12D-07
NORM(A)= 0.10662541D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.3797406D-04 conv= 1.00D-05.
RLE energy= -0.4631459103
DE(Corr)= -0.46314453 E(CORR)= -559.36326689 Delta= 4.18D-06
NORM(A)= 0.10662545D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.8753983D-05 conv= 1.00D-05.
RLE energy= -0.4631460348
DE(Corr)= -0.46314578 E(CORR)= -559.36326814 Delta=-1.25D-06
NORM(A)= 0.10662547D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.2059240D-05 conv= 1.00D-05.
RLE energy= -0.4631459506
DE(Corr)= -0.46314580 E(CORR)= -559.36326816 Delta=-2.08D-08
NORM(A)= 0.10662547D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0432438D-05 conv= 1.00D-05.
RLE energy= -0.4631460433
DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta=-2.37D-07
NORM(A)= 0.10662548D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4402877D-06 conv= 1.00D-05.
RLE energy= -0.4631460460
DE(Corr)= -0.46314603 E(CORR)= -559.36326839 Delta= 6.20D-09
NORM(A)= 0.10662548D+01
CI/CC converged in 13 iterations to DelEn= 6.20D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05
Largest amplitude= 9.42D-02
Time for triples= 48.62 seconds.
T4(CCSD)= -0.17237012D-01
T5(CCSD)= 0.68470861D-03
CCSD(T)= -0.55937982069D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 59.1
(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) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI)
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.93747 -26.35299 -10.65488 -8.12223 -8.11820
Alpha occ. eigenvalues -- -8.11820 -1.63204 -1.10498 -0.71972 -0.71972
Alpha occ. eigenvalues -- -0.69302 -0.49347 -0.49347
Alpha virt. eigenvalues -- 0.06019 0.46709 0.46709 0.47323 0.57121
Alpha virt. eigenvalues -- 0.61669 0.61669 0.64394 0.64394 0.77659
Alpha virt. eigenvalues -- 1.02088 1.02088 1.04581 1.72080 2.02472
Alpha virt. eigenvalues -- 2.02472 2.09951 2.09951 2.15843 2.19862
Alpha virt. eigenvalues -- 2.19862 2.21183 2.21183 2.36474 2.36474
Alpha virt. eigenvalues -- 2.46988 2.46988 2.48559 2.50310 2.50310
Alpha virt. eigenvalues -- 2.73858 3.02251 3.02251 3.42971 4.59784
Alpha virt. eigenvalues -- 5.08522 5.08522 5.77540 7.34686 7.34686
Alpha virt. eigenvalues -- 7.36602 7.36602 7.42593 7.42593 7.51123
Alpha virt. eigenvalues -- 8.83256 8.83256 9.04312 9.04312 9.34699
Alpha virt. eigenvalues -- 11.04918
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.93747 -26.35299 -10.65488 -8.12223 -8.11820
1 1 F 1S 0.00000 0.97675 -0.00005 0.00013 0.00000
2 2S 0.00000 -0.00791 0.00004 0.00002 0.00000
3 3S 0.00000 0.04339 -0.00006 0.00003 0.00000
4 4S -0.00003 0.00348 0.00103 -0.00193 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
7 5PZ 0.00000 0.00117 0.00007 -0.00015 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00012
10 6PZ -0.00001 -0.00075 0.00052 -0.00069 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00002 0.00080 0.00067 -0.00157 0.00000
14 8D 0 0.00000 -0.00014 0.00003 -0.00007 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00002 -0.00008 0.00027 -0.00040 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00012
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00001 0.00000 0.00008 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00002
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.99954 0.00001 -0.28120 -0.00195 0.00000
32 2S 0.00192 0.00022 0.97931 0.00817 0.00000
33 3S 0.00013 0.00046 -0.00688 0.00041 0.00000
34 4S -0.00038 -0.00027 0.07881 -0.00170 0.00000
35 5S -0.00003 -0.00095 0.00135 0.00145 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.97391
38 6PZ -0.00008 0.00001 -0.00608 0.97156 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 -0.00468
41 7PZ -0.00006 -0.00012 0.00129 -0.00808 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 0.00000 0.00000 0.05620
44 8PZ 0.00006 0.00011 -0.00185 0.06188 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00144
47 9PZ 0.00001 0.00063 0.00018 0.00148 0.00000
48 10D 0 0.00001 0.00007 0.00116 -0.00114 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00090
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00002 -0.00009 -0.00127 0.00144 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00046
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 -0.00001 -0.00022 0.00013 -0.00001 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00019
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.11820 -1.63204 -1.10498 -0.71972 -0.71972
1 1 F 1S 0.00000 -0.21204 0.06649 0.00000 0.00000
2 2S 0.00000 0.52466 -0.16369 0.00000 0.00000
3 3S 0.00000 0.15474 -0.05388 0.00000 0.00000
4 4S 0.00000 0.33704 -0.15679 0.00000 0.00000
5 5PX 0.00002 0.00000 0.00000 0.00000 0.35815
6 5PY 0.00000 0.00000 0.00000 0.35815 0.00000
7 5PZ 0.00000 0.02336 0.09331 0.00000 0.00000
8 6PX 0.00012 0.00000 0.00000 0.00000 0.44386
9 6PY 0.00000 0.00000 0.00000 0.44386 0.00000
10 6PZ 0.00000 0.04379 0.11850 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.31091
12 7PY 0.00000 0.00000 0.00000 0.31091 0.00000
13 7PZ 0.00000 0.01361 0.05793 0.00000 0.00000
14 8D 0 0.00000 0.00107 0.00292 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00261
16 8D-1 0.00000 0.00000 0.00000 0.00261 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00990 0.01198 0.00000 0.00000
20 9D+1 0.00012 0.00000 0.00000 0.00000 0.01912
21 9D-1 0.00000 0.00000 0.00000 0.01912 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00232 0.00204 0.00000 0.00000
25 10F+1 0.00002 0.00000 0.00000 0.00000 0.00428
26 10F-1 0.00000 0.00000 0.00000 0.00428 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.01842 0.08037 0.00000 0.00000
32 2S 0.00000 -0.06363 -0.29118 0.00000 0.00000
33 3S 0.00000 0.13176 0.59905 0.00000 0.00000
34 4S 0.00000 0.00811 0.07000 0.00000 0.00000
35 5S 0.00000 0.04698 0.34137 0.00000 0.00000
36 6PX 0.97391 0.00000 0.00000 0.00000 -0.08386
37 6PY 0.00000 0.00000 0.00000 -0.08386 0.00000
38 6PZ 0.00000 0.03806 -0.00243 0.00000 0.00000
39 7PX -0.00468 0.00000 0.00000 0.00000 0.17467
40 7PY 0.00000 0.00000 0.00000 0.17467 0.00000
41 7PZ 0.00000 -0.06620 0.00119 0.00000 0.00000
42 8PX 0.05620 0.00000 0.00000 0.00000 0.08048
43 8PY 0.00000 0.00000 0.00000 0.08048 0.00000
44 8PZ 0.00000 -0.02848 0.00466 0.00000 0.00000
45 9PX 0.00144 0.00000 0.00000 0.00000 0.07733
46 9PY 0.00000 0.00000 0.00000 0.07733 0.00000
47 9PZ 0.00000 -0.00273 0.01488 0.00000 0.00000
48 10D 0 0.00000 0.02051 0.00346 0.00000 0.00000
49 10D+1 -0.00090 0.00000 0.00000 0.00000 -0.01866
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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O O O V V
Eigenvalues -- -0.69302 -0.49347 -0.49347 0.06019 0.46709
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6 5PY 0.00000 -0.15166 0.00000 0.00000 -0.01688
7 5PZ 0.27988 0.00000 0.00000 0.20554 0.00000
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9 6PY 0.00000 -0.18241 0.00000 0.00000 -0.01949
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13 7PZ 0.25509 0.00000 0.00000 0.39598 0.00000
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46 9PY 0.00000 0.32469 0.00000 0.00000 1.40901
47 9PZ -0.08171 0.00000 0.00000 0.71623 0.00000
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55 11D-1 0.00000 0.01778 0.00000 0.00000 0.10476
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.46709 0.47323 0.57121 0.61669 0.61669
1 1 F 1S 0.00000 -0.01568 0.01757 0.00000 0.00000
2 2S 0.00000 -0.07764 -0.04371 0.00000 0.00000
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6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.11706 0.06145 0.00000 0.00000
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13 7PZ 0.00000 0.21287 -0.30660 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.02502
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00205
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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34 4S 0.00000 0.02557 -0.04830 0.00000 0.00000
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38 6PZ 0.00000 0.17005 -0.01383 0.00000 0.00000
39 7PX -1.10689 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 -1.06684 -0.13506 0.00000 0.00000
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43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 -0.11077 0.05678 0.00000 0.00000
45 9PX 1.40901 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 1.60767 -0.21455 0.00000 0.00000
48 10D 0 0.00000 0.03452 -0.08624 0.00000 0.00000
49 10D+1 0.03167 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.17336 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.17336
53 11D 0 0.00000 -0.18931 -0.07278 0.00000 0.00000
54 11D+1 0.10476 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.88480 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.88480
58 12F 0 0.00000 0.02807 -0.02706 0.00000 0.00000
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60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 -0.00747 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 -0.00747
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.64394 0.64394 0.77659 1.02088 1.02088
1 1 F 1S 0.00000 0.00000 -0.07278 0.00000 0.00000
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5 5PX 0.12864 0.00000 0.00000 0.00000 -0.22111
6 5PY 0.00000 0.12864 0.00000 -0.22111 0.00000
7 5PZ 0.00000 0.00000 -0.02600 0.00000 0.00000
8 6PX 0.24228 0.00000 0.00000 0.00000 -0.71088
9 6PY 0.00000 0.24228 0.00000 -0.71088 0.00000
10 6PZ 0.00000 0.00000 -0.23867 0.00000 0.00000
11 7PX -0.07353 0.00000 0.00000 0.00000 1.38774
12 7PY 0.00000 -0.07353 0.00000 1.38774 0.00000
13 7PZ 0.00000 0.00000 1.43713 0.00000 0.00000
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15 8D+1 -0.00485 0.00000 0.00000 0.00000 -0.00609
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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33 3S 0.00000 0.00000 0.26129 0.00000 0.00000
34 4S 0.00000 0.00000 0.06357 0.00000 0.00000
35 5S 0.00000 0.00000 -1.20356 0.00000 0.00000
36 6PX -0.01673 0.00000 0.00000 0.00000 -0.01157
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38 6PZ 0.00000 0.00000 -0.03139 0.00000 0.00000
39 7PX 0.16398 0.00000 0.00000 0.00000 0.05393
40 7PY 0.00000 0.16398 0.00000 0.05393 0.00000
41 7PZ 0.00000 0.00000 0.54764 0.00000 0.00000
42 8PX 0.00405 0.00000 0.00000 0.00000 0.02371
43 8PY 0.00000 0.00405 0.00000 0.02371 0.00000
44 8PZ 0.00000 0.00000 -0.02446 0.00000 0.00000
45 9PX -0.21104 0.00000 0.00000 0.00000 -0.42733
46 9PY 0.00000 -0.21104 0.00000 -0.42733 0.00000
47 9PZ 0.00000 0.00000 0.47752 0.00000 0.00000
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49 10D+1 0.18617 0.00000 0.00000 0.00000 0.06148
50 10D-1 0.00000 0.18617 0.00000 0.06148 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 11D+1 0.82846 0.00000 0.00000 0.00000 0.40963
55 11D-1 0.00000 0.82846 0.00000 0.40963 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 12F-1 0.00000 0.00636 0.00000 -0.03190 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.04581 1.72080 2.02472 2.02472 2.09951
1 1 F 1S 0.00657 -0.00441 0.00000 0.00000 0.00000
2 2S -0.07826 -1.31728 0.00000 0.00000 0.00000
3 3S -0.01934 -0.27135 0.00000 0.00000 0.00000
4 4S -0.11957 2.61189 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.07640 0.00000
6 5PY 0.00000 0.00000 -0.07640 0.00000 0.00000
7 5PZ -0.23968 0.02647 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.03170 0.00000
9 6PY 0.00000 0.00000 -0.03170 0.00000 0.00000
10 6PZ -0.67678 -0.10814 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.06031 0.00000
12 7PY 0.00000 0.00000 0.06031 0.00000 0.00000
13 7PZ 1.03589 0.92188 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.70466
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.01283
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 Cl 1S -0.02634 0.01863 0.00000 0.00000 0.00000
32 2S -0.10831 0.04216 0.00000 0.00000 0.00000
33 3S -0.59684 0.40850 0.00000 0.00000 0.00000
34 4S 0.03286 0.14296 0.00000 0.00000 0.00000
35 5S 0.32706 -1.42283 0.00000 0.00000 0.00000
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38 6PZ 0.05574 -0.03141 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.21708 0.00000
40 7PY 0.00000 0.00000 0.21708 0.00000 0.00000
41 7PZ 0.50831 0.14602 0.00000 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 -0.29116 0.00000
43 8PY 0.00000 0.00000 -0.29116 0.00000 0.00000
44 8PZ -0.15847 0.06791 0.00000 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 -0.12636 0.00000
46 9PY 0.00000 0.00000 -0.12636 0.00000 0.00000
47 9PZ -0.34402 0.93110 0.00000 0.00000 0.00000
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49 10D+1 0.00000 0.00000 0.00000 0.04297 0.00000
50 10D-1 0.00000 0.00000 0.04297 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 -0.63990
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.42452 -0.28377 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.17436 0.00000
55 11D-1 0.00000 0.00000 0.17436 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.38868
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 12F-1 0.00000 0.00000 0.62350 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 -0.42430
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 2.09951 2.15843 2.19862 2.19862 2.21183
1 1 F 1S 0.00000 0.02091 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.22658 0.00000 0.00000 0.00000
4 4S 0.00000 2.04449 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.01133 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.01133 0.00000
7 5PZ 0.00000 -0.08921 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00343 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00343 0.00000
10 6PZ 0.00000 -0.00193 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.20092 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.20092 0.00000
13 7PZ 0.00000 0.90423 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.32775
23 9D-2 0.70466 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.01283 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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38 6PZ 0.00000 -0.09554 0.00000 0.00000 0.00000
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40 7PY 0.00000 0.00000 0.00000 0.13813 0.00000
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47 9PZ 0.00000 0.76369 0.00000 0.00000 0.00000
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52 10D-2 -0.63990 0.00000 0.00000 0.00000 0.00000
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54 11D+1 0.00000 0.00000 -0.91298 0.00000 0.00000
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57 11D-2 0.38868 0.00000 0.00000 0.00000 0.00000
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62 12F-2 -0.42430 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 2.21183 2.36474 2.36474 2.46988 2.46988
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52 10D-2 1.02954 0.00000 0.00000 0.00000 0.23898
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V V V V V
Eigenvalues -- 2.48559 2.50310 2.50310 2.73858 3.02251
1 1 F 1S 0.00708 0.00000 0.00000 -0.03027 0.00000
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7 5PZ -0.04855 0.00000 0.00000 0.10242 0.00000
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12 7PY 0.00000 0.13652 0.00000 0.00000 0.43949
13 7PZ 0.10467 0.00000 0.00000 -0.20439 0.00000
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43 8PY 0.00000 -1.84650 0.00000 0.00000 0.45972
44 8PZ -1.47822 0.00000 0.00000 -0.64378 0.00000
45 9PX 0.00000 0.00000 -0.75677 0.00000 0.00000
46 9PY 0.00000 -0.75677 0.00000 0.00000 -0.02685
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 3.02251 3.42971 4.59784 5.08522 5.08522
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7 5PZ 0.00000 0.31433 0.45715 0.00000 0.00000
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12 7PY 0.00000 0.00000 0.00000 -0.63845 0.00000
13 7PZ 0.00000 1.64114 0.57920 0.00000 0.00000
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38 6PZ 0.00000 0.35960 0.05101 0.00000 0.00000
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40 7PY 0.00000 0.00000 0.00000 -0.08984 0.00000
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42 8PX 0.45972 0.00000 0.00000 0.00000 0.07152
43 8PY 0.00000 0.00000 0.00000 0.07152 0.00000
44 8PZ 0.00000 -1.33791 -0.19216 0.00000 0.00000
45 9PX -0.02685 0.00000 0.00000 0.00000 0.14337
46 9PY 0.00000 0.00000 0.00000 0.14337 0.00000
47 9PZ 0.00000 0.45151 -0.07083 0.00000 0.00000
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53 11D 0 0.00000 -1.33712 -0.08627 0.00000 0.00000
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56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 12F-1 0.00000 0.00000 0.00000 -0.07223 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 5.77540 7.34686 7.34686 7.36602 7.36602
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13 7PZ 0.16129 0.00000 0.00000 0.00000 0.00000
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41 7PZ 1.18028 0.00000 0.00000 0.00000 0.00000
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51 10D+2 0.00000 0.01987 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.01987 0.00000 0.00000
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61 12F+2 0.00000 0.05316 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.05316 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 -0.00690
64 12F-3 0.00000 0.00000 0.00000 -0.00690 0.00000
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V V V V V
Eigenvalues -- 7.42593 7.42593 7.51123 8.83256 8.83256
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10 6PZ 0.00000 0.00000 0.24719 0.00000 0.00000
11 7PX 0.07686 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.07686 0.00000 0.00000 0.00000
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V V V V
Eigenvalues -- 9.04312 9.04312 9.34699 11.04918
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34 4S 0.00000 0.00000 -0.65924 -0.20512
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16 8D-1 0.00001
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31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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43 8PY 0.00029 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 11D-1 -0.00012 0.00000 0.00000 0.00000 0.00000
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57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 12F-1 0.00007 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
31 2 Cl 1S 1.08541
32 2S -0.30007 1.05675
33 3S 0.05577 -0.20321 0.39745
34 4S -0.01598 0.05285 0.04777 0.01251
35 5S 0.03239 -0.12069 0.24114 0.03202 0.16255
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43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PX 1.01954
37 6PY 0.00000 1.01954
38 6PZ 0.00000 0.00000 0.96935
39 7PX -0.15870 0.00000 0.00000 0.33455
40 7PY 0.00000 -0.15870 0.00000 0.00000 0.33455
41 7PZ 0.00000 0.00000 -0.06092 0.00000 0.00000
42 8PX -0.01718 0.00000 0.00000 0.15582 0.00000
43 8PY 0.00000 -0.01718 0.00000 0.00000 0.15582
44 8PZ 0.00000 0.00000 0.03723 0.00000 0.00000
45 9PX -0.08722 0.00000 0.00000 0.19253 0.00000
46 9PY 0.00000 -0.08722 0.00000 0.00000 0.19253
47 9PZ 0.00000 0.00000 -0.01135 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00697 0.00000 0.00000
49 10D+1 -0.00115 0.00000 0.00000 0.00076 0.00000
50 10D-1 0.00000 -0.00115 0.00000 0.00000 0.00076
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00964 0.00000 0.00000
54 11D+1 -0.00171 0.00000 0.00000 0.00493 0.00000
55 11D-1 0.00000 -0.00171 0.00000 0.00000 0.00493
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PZ 0.11113
42 8PX 0.00000 0.07599
43 8PY 0.00000 0.00000 0.07599
44 8PZ 0.04741 0.00000 0.00000 0.02452
45 9PX 0.00000 0.08994 0.00000 0.00000 0.11141
46 9PY 0.00000 0.00000 0.08994 0.00000 0.00000
47 9PZ 0.02687 0.00000 0.00000 0.01175 0.00000
48 10D 0 -0.01678 0.00000 0.00000 -0.00730 0.00000
49 10D+1 0.00000 0.00032 0.00000 0.00000 0.00092
50 10D-1 0.00000 0.00000 0.00032 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 -0.01713 0.00000 0.00000 -0.00730 0.00000
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55 11D-1 0.00000 0.00000 0.00236 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9PY 0.11141
47 9PZ 0.00000 0.00691
48 10D 0 0.00000 -0.00387 0.00267
49 10D+1 0.00000 0.00000 0.00000 0.00040
50 10D-1 0.00092 0.00000 0.00000 0.00000 0.00040
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 -0.00404 0.00268 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00065 0.00000
55 11D-1 0.00362 0.00000 0.00000 0.00000 0.00065
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00165 -0.00124 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 -0.00027 0.00000
60 12F-1 0.00209 0.00000 0.00000 0.00000 -0.00027
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 10D+2 0.00000
52 10D-2 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00272
54 11D+1 0.00000 0.00000 0.00000 0.00109
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00109
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
56 11D+2 0.00000
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58 12F 0 0.00000 0.00000 0.00059
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61 62 63 64
61 12F+2 0.00000
62 12F-2 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.00868
2 2S -0.02672 0.61567
3 3S 0.00541 0.13823 0.05924
4 4S -0.02389 0.34571 0.06581 0.29023
5 5PX 0.00000 0.00000 0.00000 0.00000 0.30255
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.22230
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05408
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
32 2S 0.00000 0.00001 0.00000 0.00095 0.00000
33 3S 0.00006 -0.00244 -0.00034 -0.01429 0.00000
34 4S 0.00000 -0.00011 0.00000 -0.00086 0.00000
35 5S 0.00022 -0.00523 -0.00081 -0.01359 0.00000
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37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 -0.00002 0.00000 0.00005 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 -0.00045
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PZ -0.00015 0.00386 0.00009 -0.00310 0.00000
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43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00003 -0.00169 -0.00049 -0.00405 0.00000
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53 11D 0 -0.00025 0.00417 0.00057 0.00184 0.00000
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58 12F 0 -0.00004 0.00122 0.00015 0.00039 0.00000
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60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.30255
7 5PZ 0.00000 0.17518
8 6PX 0.00000 0.00000 0.46058
9 6PY 0.22230 0.00000 0.00000 0.46058
10 6PZ 0.00000 0.13349 0.00000 0.00000 0.28720
11 7PX 0.00000 0.00000 0.21641 0.00000 0.00000
12 7PY 0.05408 0.00000 0.00000 0.21641 0.00000
13 7PZ 0.00000 0.03044 0.00000 0.00000 0.12637
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00002
33 3S 0.00000 0.00072 0.00000 0.00000 0.00580
34 4S 0.00000 -0.00001 0.00000 0.00000 -0.00028
35 5S 0.00000 -0.00166 0.00000 0.00000 -0.00928
36 6PX 0.00000 0.00000 0.00001 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00052
39 7PX 0.00000 0.00000 -0.00274 0.00000 0.00000
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42 8PX 0.00000 0.00000 -0.00021 0.00000 0.00000
43 8PY -0.00001 0.00000 0.00000 -0.00021 0.00000
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46 9PY -0.00115 0.00000 0.00000 -0.00590 0.00000
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52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00270 0.00000 0.00000 0.01046
54 11D+1 0.00000 0.00000 0.00558 0.00000 0.00000
55 11D-1 0.00107 0.00000 0.00000 0.00558 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00093 0.00000 0.00000 0.00371
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60 12F-1 0.00022 0.00000 0.00000 0.00147 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.25050
12 7PY 0.00000 0.25050
13 7PZ 0.00000 0.00000 0.13723
14 8D 0 0.00000 0.00000 0.00000 0.00006
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00016 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
32 2S 0.00000 0.00000 0.00138 0.00000 0.00000
33 3S 0.00000 0.00000 -0.00051 0.00004 0.00000
34 4S 0.00000 0.00000 -0.00252 0.00000 0.00000
35 5S 0.00000 0.00000 -0.02888 0.00000 0.00000
36 6PX 0.00039 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00039 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 -0.00337 0.00000 0.00000
39 7PX -0.01648 0.00000 0.00000 0.00000 0.00003
40 7PY 0.00000 -0.01648 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.07226 0.00012 0.00000
42 8PX -0.00285 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00000 -0.00285 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.01713 0.00001 0.00000
45 9PX -0.02266 0.00000 0.00000 0.00000 0.00001
46 9PY 0.00000 -0.02266 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.01009 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00294 0.00001 0.00000
49 10D+1 0.00136 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00136 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00477 0.00002 0.00000
54 11D+1 0.00855 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00855 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00051 0.00002 0.00000
59 12F+1 0.00131 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00131 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00002
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00166
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00074
21 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00004 0.00000
33 3S 0.00000 0.00000 0.00000 0.00136 0.00000
34 4S 0.00000 0.00000 0.00000 0.00001 0.00000
35 5S 0.00000 0.00000 0.00000 -0.00009 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 -0.00001
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00100
40 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00350 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00014
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00103 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00040
46 9PY 0.00001 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00004 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00048 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00006
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00038 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00025
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00027 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00014
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00074
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00007
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00004 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY -0.00001 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
40 7PY 0.00100 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00013 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00014 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00005 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00040 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00003 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00006 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00001 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
55 11D-1 0.00025 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00003 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00001
60 12F-1 0.00014 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00004
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5S 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00001 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00001 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 Cl 1S 2.17082
32 2S -0.16414 2.11351
33 3S -0.00454 -0.06157 0.79490
34 4S -0.00464 0.07845 0.06601 0.02502
35 5S 0.00254 -0.06381 0.41240 0.03745 0.32511
36 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PX 2.03909
37 6PY 0.00000 2.03909
38 6PZ 0.00000 0.00000 1.93870
39 7PX -0.04925 0.00000 0.00000 0.66910
40 7PY 0.00000 -0.04925 0.00000 0.00000 0.66910
41 7PZ 0.00000 0.00000 -0.01890 0.00000 0.00000
42 8PX -0.01567 0.00000 0.00000 0.23037 0.00000
43 8PY 0.00000 -0.01567 0.00000 0.00000 0.23037
44 8PZ 0.00000 0.00000 0.03395 0.00000 0.00000
45 9PX -0.00989 0.00000 0.00000 0.27289 0.00000
46 9PY 0.00000 -0.00989 0.00000 0.00000 0.27289
47 9PZ 0.00000 0.00000 -0.00129 0.00000 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PZ 0.22226
42 8PX 0.00000 0.15197
43 8PY 0.00000 0.00000 0.15197
44 8PZ 0.07010 0.00000 0.00000 0.04904
45 9PX 0.00000 0.05734 0.00000 0.00000 0.22281
46 9PY 0.00000 0.00000 0.05734 0.00000 0.00000
47 9PZ 0.03809 0.00000 0.00000 0.00749 0.00000
48 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9PY 0.22281
47 9PZ 0.00000 0.01381
48 10D 0 0.00000 0.00000 0.00534
49 10D+1 0.00000 0.00000 0.00000 0.00080
50 10D-1 0.00000 0.00000 0.00000 0.00000 0.00080
51 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00320 0.00000 0.00000
54 11D+1 0.00000 0.00000 0.00000 0.00078 0.00000
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00078
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 10D+2 0.00000
52 10D-2 0.00000 0.00000
53 11D 0 0.00000 0.00000 0.00545
54 11D+1 0.00000 0.00000 0.00000 0.00219
55 11D-1 0.00000 0.00000 0.00000 0.00000 0.00219
56 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 11D+2 0.00000
57 11D-2 0.00000 0.00000
58 12F 0 0.00000 0.00000 0.00118
59 12F+1 0.00000 0.00000 0.00000 0.00050
60 12F-1 0.00000 0.00000 0.00000 0.00000 0.00050
61 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
61 12F+2 0.00000
62 12F-2 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.96334 0.98167 0.98167 0.00000
2 2S 1.07366 0.53683 0.53683 0.00000
3 3S 0.26790 0.13395 0.13395 0.00000
4 4S 0.64532 0.32266 0.32266 0.00000
5 5PX 0.57864 0.28932 0.28932 0.00000
6 5PY 0.57864 0.28932 0.28932 0.00000
7 5PZ 0.35525 0.17763 0.17763 0.00000
8 6PX 0.89800 0.44900 0.44900 0.00000
9 6PY 0.89800 0.44900 0.44900 0.00000
10 6PZ 0.63649 0.31825 0.31825 0.00000
11 7PX 0.49060 0.24530 0.24530 0.00000
12 7PY 0.49060 0.24530 0.24530 0.00000
13 7PZ 0.36784 0.18392 0.18392 0.00000
14 8D 0 0.00044 0.00022 0.00022 0.00000
15 8D+1 0.00012 0.00006 0.00006 0.00000
16 8D-1 0.00012 0.00006 0.00006 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00866 0.00433 0.00433 0.00000
20 9D+1 0.00277 0.00138 0.00138 0.00000
21 9D-1 0.00277 0.00138 0.00138 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00036 0.00018 0.00018 0.00000
25 10F+1 0.00011 0.00006 0.00006 0.00000
26 10F-1 0.00011 0.00006 0.00006 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
32 2S 1.90471 0.95236 0.95236 0.00000
33 3S 1.19764 0.59882 0.59882 0.00000
34 4S 0.19852 0.09926 0.09926 0.00000
35 5S 0.65438 0.32719 0.32719 0.00000
36 6PX 1.96467 0.98233 0.98233 0.00000
37 6PY 1.96467 0.98233 0.98233 0.00000
38 6PZ 1.94850 0.97425 0.97425 0.00000
39 7PX 1.10450 0.55225 0.55225 0.00000
40 7PY 1.10450 0.55225 0.55225 0.00000
41 7PZ 0.45884 0.22942 0.22942 0.00000
42 8PX 0.42109 0.21055 0.21055 0.00000
43 8PY 0.42109 0.21055 0.21055 0.00000
44 8PZ 0.18736 0.09368 0.09368 0.00000
45 9PX 0.51387 0.25693 0.25693 0.00000
46 9PY 0.51387 0.25693 0.25693 0.00000
47 9PZ 0.07146 0.03573 0.03573 0.00000
48 10D 0 0.01768 0.00884 0.00884 0.00000
49 10D+1 0.00354 0.00177 0.00177 0.00000
50 10D-1 0.00354 0.00177 0.00177 0.00000
51 10D+2 0.00000 0.00000 0.00000 0.00000
52 10D-2 0.00000 0.00000 0.00000 0.00000
53 11D 0 0.03332 0.01666 0.01666 0.00000
54 11D+1 0.01843 0.00921 0.00921 0.00000
55 11D-1 0.01843 0.00921 0.00921 0.00000
56 11D+2 0.00000 0.00000 0.00000 0.00000
57 11D-2 0.00000 0.00000 0.00000 0.00000
58 12F 0 0.00836 0.00418 0.00418 0.00000
59 12F+1 0.00366 0.00183 0.00183 0.00000
60 12F-1 0.00366 0.00183 0.00183 0.00000
61 12F+2 0.00000 0.00000 0.00000 0.00000
62 12F-2 0.00000 0.00000 0.00000 0.00000
63 12F+3 0.00000 0.00000 0.00000 0.00000
64 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 9.165441 0.094311
2 Cl 0.094311 16.645936
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 Cl 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F -0.259752 0.000000
2 Cl 0.259752 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 -0.259752 0.000000
2 Cl 0.259752 0.000000
Electronic spatial extent (au): <R**2>= 94.3754
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.2597 Tot= 1.2597
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.3191 YY= -17.3191 ZZ= -16.0231
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4320 YY= -0.4320 ZZ= 0.8640
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0380 XYY= 0.0000
XXY= 0.0000 XXZ= -2.2353 XZZ= 0.0000 YZZ= 0.0000
YYZ= -2.2353 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.5208 YYYY= -16.5208 ZZZZ= -63.3994 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.5069 XXZZ= -14.7131 YYZZ= -14.7131
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.928569409744D+01 E-N=-1.430808824942D+03 KE= 5.587579548248D+02
Symmetry A1 KE= 4.535207692321D+02
Symmetry A2 KE= 1.351837438662D-50
Symmetry B1 KE= 5.261859279635D+01
Symmetry B2 KE= 5.261859279635D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.937474 137.136716
2 O -26.352988 37.249093
3 O -10.654879 21.799948
4 O -8.122232 20.600871
5 O -8.118201 20.674679
6 O -8.118201 20.674679
7 O -1.632035 3.754945
8 O -1.104979 3.316897
9 O -0.719718 2.991648
10 O -0.719718 2.991648
11 O -0.693017 2.901915
12 O -0.493469 2.642969
13 O -0.493469 2.642969
14 V 0.060189 2.640569
15 V 0.467094 1.340357
16 V 0.467094 1.340357
17 V 0.473229 1.965645
18 V 0.571213 2.370450
19 V 0.616694 1.388373
20 V 0.616694 1.388373
21 V 0.643943 1.735518
22 V 0.643943 1.735518
23 V 0.776593 1.871241
24 V 1.020885 2.190624
25 V 1.020885 2.190624
26 V 1.045806 2.720591
27 V 1.720799 3.444921
28 V 2.024721 3.101415
29 V 2.024721 3.101415
30 V 2.099513 3.220212
31 V 2.099513 3.220212
32 V 2.158426 4.182725
33 V 2.198623 4.165147
34 V 2.198623 4.165147
35 V 2.211826 3.806748
36 V 2.211826 3.806748
37 V 2.364738 3.176960
38 V 2.364738 3.176960
39 V 2.469882 3.331919
40 V 2.469882 3.331919
41 V 2.485585 6.607116
42 V 2.503101 8.140578
43 V 2.503101 8.140578
44 V 2.738579 5.341247
45 V 3.022509 4.199354
46 V 3.022509 4.199354
47 V 3.429708 6.927128
48 V 4.597838 13.479341
49 V 5.085222 12.004140
50 V 5.085222 12.004140
51 V 5.775397 12.375984
52 V 7.346863 8.648759
53 V 7.346863 8.648759
54 V 7.366018 8.626749
55 V 7.366018 8.626749
56 V 7.425926 8.814737
57 V 7.425926 8.814737
58 V 7.511227 9.203589
59 V 8.832558 12.441963
60 V 8.832558 12.441963
61 V 9.043116 12.627456
62 V 9.043116 12.627456
63 V 9.346986 15.102160
64 V 11.049183 32.320444
Total kinetic energy from orbitals= 5.587579548248D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 00:23:34 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1F1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ver
sion=ES64L-G09RevD.01\State=1-SG\HF=-558.9001224\MP2=-559.3458411\MP3=
-559.3597011\PUHF=-558.9001224\PMP2-0=-559.3458411\MP4SDQ=-559.3649662
\CCSD=-559.3632684\CCSD(T)=-559.3798207\RMSD=8.794e-09\PG=C*V [C*(F1Cl
1)]\\@
HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS,
THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY
OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE.
IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY.
ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED;
ALL IS POSSIBLE.
-- THE APOCRYPHA OF MUAD'DIB
CHILDREN OF DUNE, BY FRANK HERBERT
Job cpu time: 0 days 0 hours 1 minutes 3.6 seconds.
File lengths (MBytes): RWF= 114 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 00:23:35 2019.
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