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srDFT_G2/G09/Large_core/Molecules/avdz/ClF.out

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aug
2019-04-05 09:54:06 +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/42958/Gau-103396.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103397.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.7
(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 Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.3
(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 Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715
0.9863000000D-01 0.1000000000D+01
Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715
0.8502000000D-01 0.1000000000D+01
Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715
0.1640000000D+01 0.1000000000D+01
Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715
0.4640000000D+00 0.1000000000D+01
Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.074582379967
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.074582379967
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.074582379967
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.074582379967
0.1938000000D+00 0.1000000000D+01
Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.074582379967
0.6080000000D-01 0.1000000000D+01
Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.074582379967
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.074582379967
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.074582379967
0.1620000000D+00 0.1000000000D+01
Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.074582379967
0.4660000000D-01 0.1000000000D+01
Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.074582379967
0.6000000000D+00 0.1000000000D+01
Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.074582379967
0.1960000000D+00 0.1000000000D+01
There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 24 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
50 basis functions, 124 primitive gaussians, 54 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 Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.0
(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= 50 RedAO= T EigKep= 1.45D-02 NBF= 24 4 11 11
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
Leave Link 302 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 3.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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= -558.386819263427
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) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 4.0
(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=1702812.
IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981
LenX= 13421305981 LenY= 13421302624
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -558.828197274371
DIIS: error= 2.91D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -558.828197274371 IErMin= 1 ErrMin= 2.91D-02
ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02
IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.544 Goal= None Shift= 0.000
GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.82D-03 MaxDP=4.82D-02 OVMax= 4.67D-02
Cycle 2 Pass 1 IDiag 1:
E= -558.857096313278 Delta-E= -0.028899038907 Rises=F Damp=F
DIIS: error= 6.36D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -558.857096313278 IErMin= 2 ErrMin= 6.36D-03
ErrMax= 6.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 8.72D-02
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.36D-02
Coeff-Com: 0.751D-01 0.925D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.704D-01 0.930D+00
Gap= 0.529 Goal= None Shift= 0.000
RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-2.89D-02 OVMax= 2.30D-02
Cycle 3 Pass 1 IDiag 1:
E= -558.859427893064 Delta-E= -0.002331579786 Rises=F Damp=F
DIIS: error= 4.65D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -558.859427893064 IErMin= 3 ErrMin= 4.65D-03
ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 3.91D-03
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.65D-02
Coeff-Com: -0.133D-01 0.336D+00 0.678D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.127D-01 0.320D+00 0.693D+00
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=4.18D-04 MaxDP=8.95D-03 DE=-2.33D-03 OVMax= 1.09D-02
Cycle 4 Pass 1 IDiag 1:
E= -558.860242468314 Delta-E= -0.000814575250 Rises=F Damp=F
DIIS: error= 7.34D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -558.860242468314 IErMin= 4 ErrMin= 7.34D-04
ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.23D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03
Coeff-Com: -0.757D-02-0.122D-01 0.107D+00 0.913D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.751D-02-0.122D-01 0.106D+00 0.913D+00
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=8.41D-05 MaxDP=1.27D-03 DE=-8.15D-04 OVMax= 1.38D-03
Cycle 5 Pass 1 IDiag 1:
E= -558.860271783851 Delta-E= -0.000029315537 Rises=F Damp=F
DIIS: error= 1.69D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -558.860271783851 IErMin= 5 ErrMin= 1.69D-04
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.24D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
Coeff-Com: 0.143D-02-0.213D-01-0.433D-01-0.464D-01 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.143D-02-0.213D-01-0.432D-01-0.463D-01 0.111D+01
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=3.25D-05 MaxDP=5.14D-04 DE=-2.93D-05 OVMax= 6.78D-04
Cycle 6 Pass 1 IDiag 1:
E= -558.860273897545 Delta-E= -0.000002113694 Rises=F Damp=F
DIIS: error= 3.45D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -558.860273897545 IErMin= 6 ErrMin= 3.45D-05
ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.14D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01
Coeff: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=1.07D-05 MaxDP=1.68D-04 DE=-2.11D-06 OVMax= 2.80D-04
Cycle 7 Pass 1 IDiag 1:
E= -558.860274166589 Delta-E= -0.000000269044 Rises=F Damp=F
DIIS: error= 1.48D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -558.860274166589 IErMin= 7 ErrMin= 1.48D-05
ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 1.09D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00
Coeff-Com: 0.127D+01
Coeff: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00
Coeff: 0.127D+01
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=3.34D-06 MaxDP=5.47D-05 DE=-2.69D-07 OVMax= 1.08D-04
Cycle 8 Pass 1 IDiag 1:
E= -558.860274188302 Delta-E= -0.000000021714 Rises=F Damp=F
DIIS: error= 2.18D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -558.860274188302 IErMin= 8 ErrMin= 2.18D-06
ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 6.94D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01
Coeff-Com: -0.925D-01 0.114D+01
Coeff: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01
Coeff: -0.925D-01 0.114D+01
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=6.35D-07 MaxDP=8.82D-06 DE=-2.17D-08 OVMax= 1.73D-05
Cycle 9 Pass 1 IDiag 1:
E= -558.860274189064 Delta-E= -0.000000000761 Rises=F Damp=F
DIIS: error= 2.48D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -558.860274189064 IErMin= 9 ErrMin= 2.48D-07
ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 3.46D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01
Coeff-Com: -0.175D-02-0.217D+00 0.121D+01
Coeff: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01
Coeff: -0.175D-02-0.217D+00 0.121D+01
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=7.24D-08 MaxDP=6.02D-07 DE=-7.61D-10 OVMax= 1.74D-06
Cycle 10 Pass 1 IDiag 1:
E= -558.860274189072 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 3.33D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -558.860274189072 IErMin=10 ErrMin= 3.33D-08
ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 3.84D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02
Coeff-Com: 0.313D-02 0.190D-01-0.245D+00 0.122D+01
Coeff: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02
Coeff: 0.313D-02 0.190D-01-0.245D+00 0.122D+01
Gap= 0.530 Goal= None Shift= 0.000
RMSDP=9.90D-09 MaxDP=1.31D-07 DE=-8.19D-12 OVMax= 1.85D-07
SCF Done: E(ROHF) = -558.860274189 A.U. after 10 cycles
NFock= 10 Conv=0.99D-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= 5.586772559949D+02 PE=-1.430470254179D+03 EE= 2.636470298977D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 9.5
(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= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+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 3.00D-04
Largest core mixing into a valence orbital is 1.62D-04
Largest valence mixing into a core orbital is 3.00D-04
Largest core mixing into a valence orbital is 1.62D-04
Range of M.O.s used for correlation: 7 50
NBasis= 50 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37
Singles contribution to E2= -0.1678147963D-14
Leave Link 801 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 7 LenV= 13421547803
LASXX= 66939 LTotXX= 66939 LenRXX= 66939
LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380
NonZer= 482020 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1966111
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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= 13421547803
LASXX= 66939 LTotXX= 66939 LenRXX= 457380
LTotAB= 52853 MaxLAS= 457380 LenRXY= 52853
NonZer= 482020 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1952025
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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 = 0.1398519256D-01 E2= -0.4753917783D-01
alpha-beta T2 = 0.7869555393D-01 E2= -0.2632517520D+00
beta-beta T2 = 0.1398519256D-01 E2= -0.4753917783D-01
ANorm= 0.1051981910D+01
E2 = -0.3583301076D+00 EUMP2 = -0.55921860429670D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.55886027419D+03 E(PMP2)= -0.55921860430D+03
Leave Link 804 at Thu Apr 4 18:45:09 2019, MaxMem= 13421772800 cpu: 10.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=1639108.
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= 1275 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)= 0.16928337D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.6661286D-02 conv= 1.00D-05.
RLE energy= -0.3520117829
E3= -0.10496604D-01 EROMP3= -0.55922910090D+03
E4(SDQ)= -0.63921657D-02 ROMP4(SDQ)= -0.55923549307D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.35189837 E(Corr)= -559.21217256
NORM(A)= 0.10495225D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.3379545D-01 conv= 1.00D-05.
RLE energy= -0.3543104212
DE(Corr)= -0.36186603 E(CORR)= -559.22214022 Delta=-9.97D-03
NORM(A)= 0.10503993D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.4256516D-01 conv= 1.00D-05.
RLE energy= -0.3615754551
DE(Corr)= -0.36418845 E(CORR)= -559.22446264 Delta=-2.32D-03
NORM(A)= 0.10537293D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.4475632D-01 conv= 1.00D-05.
RLE energy= -0.3768629126
DE(Corr)= -0.36688568 E(CORR)= -559.22715986 Delta=-2.70D-03
NORM(A)= 0.10647436D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.0991379D-02 conv= 1.00D-05.
RLE energy= -0.3727084438
DE(Corr)= -0.37552342 E(CORR)= -559.23579760 Delta=-8.64D-03
NORM(A)= 0.10614674D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1970866D-02 conv= 1.00D-05.
RLE energy= -0.3737395511
DE(Corr)= -0.37314084 E(CORR)= -559.23341503 Delta= 2.38D-03
NORM(A)= 0.10623758D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7989587D-03 conv= 1.00D-05.
RLE energy= -0.3737335207
DE(Corr)= -0.37374100 E(CORR)= -559.23401519 Delta=-6.00D-04
NORM(A)= 0.10623840D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.1912324D-04 conv= 1.00D-05.
RLE energy= -0.3737350200
DE(Corr)= -0.37373689 E(CORR)= -559.23401108 Delta= 4.10D-06
NORM(A)= 0.10623832D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.1670812D-04 conv= 1.00D-05.
RLE energy= -0.3737348411
DE(Corr)= -0.37373305 E(CORR)= -559.23400723 Delta= 3.85D-06
NORM(A)= 0.10623844D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0370488D-04 conv= 1.00D-05.
RLE energy= -0.3737348443
DE(Corr)= -0.37373482 E(CORR)= -559.23400901 Delta=-1.78D-06
NORM(A)= 0.10623844D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4673906D-05 conv= 1.00D-05.
RLE energy= -0.3737350024
DE(Corr)= -0.37373470 E(CORR)= -559.23400889 Delta= 1.17D-07
NORM(A)= 0.10623846D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3224367D-05 conv= 1.00D-05.
RLE energy= -0.3737349573
DE(Corr)= -0.37373494 E(CORR)= -559.23400913 Delta=-2.35D-07
NORM(A)= 0.10623846D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.0193895D-06 conv= 1.00D-05.
RLE energy= -0.3737349999
DE(Corr)= -0.37373498 E(CORR)= -559.23400917 Delta=-4.39D-08
NORM(A)= 0.10623847D+01
CI/CC converged in 13 iterations to DelEn=-4.39D-08 Conv= 1.00D-07 ErrA1= 6.02D-06 Conv= 1.00D-05
Largest amplitude= 6.86D-02
Time for triples= 1290.93 seconds.
T4(CCSD)= -0.11457155D-01
T5(CCSD)= 0.93123653D-03
CCSD(T)= -0.55924453509D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1570.7
(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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382
Alpha occ. eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446
Alpha occ. eigenvalues -- -0.69811 -0.49695 -0.49695
Alpha virt. eigenvalues -- 0.03317 0.12324 0.12885 0.12885 0.15614
Alpha virt. eigenvalues -- 0.25901 0.28563 0.28563 0.44258 0.44258
Alpha virt. eigenvalues -- 0.46407 0.52322 0.52322 0.65555 0.86945
Alpha virt. eigenvalues -- 0.86945 0.91464 1.23571 1.30542 1.30542
Alpha virt. eigenvalues -- 1.32318 1.32318 1.37090 1.37149 1.37149
Alpha virt. eigenvalues -- 1.55798 1.55798 1.68083 1.75411 1.75411
Alpha virt. eigenvalues -- 2.16653 2.98740 4.82985 4.82985 4.93815
Alpha virt. eigenvalues -- 4.93815 5.02124
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382
1 1 F 1S 0.00000 0.99716 -0.00002 0.00011 0.00000
2 2S 0.00000 0.01518 0.00037 -0.00017 0.00000
3 3S 0.00006 -0.00510 0.00079 -0.00033 0.00000
4 4S 0.00024 0.00042 0.00424 -0.00027 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00006
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00106 0.00032 -0.00041 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00005 -0.00177 0.00032 -0.00010 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00012 -0.00002 0.00229 -0.00001 0.00000
14 8D 0 0.00000 -0.00008 0.00005 -0.00027 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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 -0.00003 -0.00057 -0.00099 0.00027 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
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 2 Cl 1S 1.00144 -0.00001 -0.27915 -0.00217 0.00000
25 2S -0.00496 -0.00026 1.03738 0.00789 0.00000
26 3S 0.00095 -0.00045 0.03745 -0.00115 0.00000
27 4S -0.00083 0.00192 -0.01659 0.00072 0.00000
28 5S 0.00003 -0.00013 0.00060 0.00012 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 1.00002
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ -0.00006 0.00011 -0.00715 0.99878 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00058
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ -0.00002 -0.00049 -0.00196 0.00348 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00213
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00017 -0.00161 0.00342 0.00003 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00068
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00003 0.00032 0.00049 -0.00017 0.00000
41 10D 0 0.00003 0.00044 0.00108 -0.00076 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00009 0.00078 -0.00186 0.00052 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00027
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446
1 1 F 1S 0.00000 -0.22176 0.06681 0.00000 0.00000
2 2S 0.00000 0.46917 -0.15846 0.00000 0.00000
3 3S 0.00000 0.54763 -0.18296 0.00000 0.00000
4 4S 0.00000 0.06260 -0.00954 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.62590
6 5PY 0.00006 0.00000 0.00000 0.62590 0.00000
7 5PZ 0.00000 0.04632 0.16555 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.41846
9 6PY -0.00003 0.00000 0.00000 0.41846 0.00000
10 6PZ 0.00000 0.07120 0.10446 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03964
12 7PY 0.00003 0.00000 0.00000 0.03964 0.00000
13 7PZ 0.00000 0.00704 -0.00001 0.00000 0.00000
14 8D 0 0.00000 0.00434 0.00738 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00749
16 8D-1 0.00001 0.00000 0.00000 0.00749 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 0.02012 0.01512 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02771
21 9D-1 0.00008 0.00000 0.00000 0.02771 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 2 Cl 1S 0.00000 0.01861 0.08021 0.00000 0.00000
25 2S 0.00000 -0.05901 -0.27980 0.00000 0.00000
26 3S 0.00000 0.11782 0.50192 0.00000 0.00000
27 4S 0.00000 0.03456 0.48198 0.00000 0.00000
28 5S 0.00000 -0.02954 0.00027 0.00000 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.08650
30 6PY 1.00002 0.00000 0.00000 -0.08650 0.00000
31 6PZ 0.00000 0.03911 -0.00069 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.20790
33 7PY -0.00058 0.00000 0.00000 0.20790 0.00000
34 7PZ 0.00000 -0.07383 0.00623 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.10731
36 8PY 0.00213 0.00000 0.00000 0.10731 0.00000
37 8PZ 0.00000 0.02991 0.02707 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00415
39 9PY -0.00068 0.00000 0.00000 -0.00415 0.00000
40 9PZ 0.00000 0.00676 0.00199 0.00000 0.00000
41 10D 0 0.00000 0.02470 0.00398 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03130
43 10D-1 -0.00048 0.00000 0.00000 -0.03130 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 -0.02319 -0.01614 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00181
48 11D-1 0.00027 0.00000 0.00000 0.00181 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.69811 -0.49695 -0.49695 0.03317 0.12324
1 1 F 1S 0.02713 0.00000 0.00000 -0.04403 0.01796
2 2S -0.08499 0.00000 0.00000 0.10806 -0.03807
3 3S -0.05417 0.00000 0.00000 0.19861 -0.11622
4 4S 0.04090 0.00000 0.00000 0.71926 -1.39806
5 5PX 0.00000 0.00000 -0.26046 0.00000 0.00000
6 5PY 0.00000 -0.26046 0.00000 0.00000 0.00000
7 5PZ 0.49172 0.00000 0.00000 0.29243 0.05050
8 6PX 0.00000 0.00000 -0.18880 0.00000 0.00000
9 6PY 0.00000 -0.18880 0.00000 0.00000 0.00000
10 6PZ 0.38465 0.00000 0.00000 0.28983 -0.04442
11 7PX 0.00000 0.00000 -0.04691 0.00000 0.00000
12 7PY 0.00000 -0.04691 0.00000 0.00000 0.00000
13 7PZ 0.03495 0.00000 0.00000 0.28661 -0.84124
14 8D 0 0.01136 0.00000 0.00000 -0.00225 0.00309
15 8D+1 0.00000 0.00000 0.00214 0.00000 0.00000
16 8D-1 0.00000 0.00214 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 0.03906 0.00000 0.00000 0.00475 -0.03661
20 9D+1 0.00000 0.00000 0.00262 0.00000 0.00000
21 9D-1 0.00000 0.00262 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 2 Cl 1S -0.02194 0.00000 0.00000 -0.01665 -0.01864
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26 3S -0.13221 0.00000 0.00000 -0.09923 -0.10141
27 4S -0.26296 0.00000 0.00000 -0.32065 -0.57725
28 5S -0.07388 0.00000 0.00000 -0.47449 2.57195
29 6PX 0.00000 0.00000 -0.26200 0.00000 0.00000
30 6PY 0.00000 -0.26200 0.00000 0.00000 0.00000
31 6PZ 0.16111 0.00000 0.00000 -0.15854 0.02389
32 7PX 0.00000 0.00000 0.65465 0.00000 0.00000
33 7PY 0.00000 0.65465 0.00000 0.00000 0.00000
34 7PZ -0.36837 0.00000 0.00000 0.39001 -0.02217
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36 8PY 0.00000 0.45223 0.00000 0.00000 0.00000
37 8PZ -0.12219 0.00000 0.00000 0.49667 -0.62412
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39 9PY 0.00000 0.03309 0.00000 0.00000 0.00000
40 9PZ 0.01745 0.00000 0.00000 0.76208 -0.20000
41 10D 0 0.06315 0.00000 0.00000 0.07991 -0.01859
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.12885 0.12885 0.15614 0.25901 0.28563
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5 5PX -0.01787 0.00000 0.00000 0.00000 -0.17470
6 5PY 0.00000 -0.01787 0.00000 0.00000 0.00000
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8 6PX 0.00686 0.00000 0.00000 0.00000 -0.34612
9 6PY 0.00000 0.00686 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.17856 -0.11102 0.00000
11 7PX -0.23598 0.00000 0.00000 0.00000 1.54872
12 7PY 0.00000 -0.23598 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.37053 1.61347 0.00000
14 8D 0 0.00000 0.00000 -0.00083 -0.01706 0.00000
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26 3S 0.00000 0.00000 0.11921 0.05099 0.00000
27 4S 0.00000 0.00000 -0.08582 -1.12272 0.00000
28 5S 0.00000 0.00000 -1.03718 -0.02769 0.00000
29 6PX 0.06213 0.00000 0.00000 0.00000 0.00059
30 6PY 0.00000 0.06213 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.14767 -0.01731 0.00000
32 7PX -0.13589 0.00000 0.00000 0.00000 0.01433
33 7PY 0.00000 -0.13589 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.36831 0.03245 0.00000
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36 8PY 0.00000 -0.43842 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.32749 0.44558 0.00000
38 9PX 1.33499 0.00000 0.00000 0.00000 -0.67774
39 9PY 0.00000 1.33499 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 1.53003 -0.48797 0.00000
41 10D 0 0.00000 0.00000 -0.04152 -0.06660 0.00000
42 10D+1 0.01832 0.00000 0.00000 0.00000 -0.04734
43 10D-1 0.00000 0.01832 0.00000 0.00000 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.28563 0.44258 0.44258 0.46407 0.52322
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3 3S 0.00000 0.00000 0.00000 -0.90065 0.00000
4 4S 0.00000 0.00000 0.00000 5.26644 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.17470 0.00000 0.00000 0.00000 0.11319
7 5PZ 0.00000 0.00000 0.00000 0.09053 0.00000
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9 6PY -0.34612 0.00000 0.00000 0.00000 0.17731
10 6PZ 0.00000 0.00000 0.00000 0.43586 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 1.54872 0.00000 0.00000 0.00000 0.60596
13 7PZ 0.00000 0.00000 0.00000 1.69159 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.02291 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00401 0.00000 0.00000
18 8D-2 0.00000 0.00401 0.00000 0.00000 0.00000
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21 9D-1 0.02147 0.00000 0.00000 0.00000 0.00735
22 9D+2 0.00000 0.00000 0.02853 0.00000 0.00000
23 9D-2 0.00000 0.02853 0.00000 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00777 0.00000
25 2S 0.00000 0.00000 0.00000 0.09959 0.00000
26 3S 0.00000 0.00000 0.00000 0.04457 0.00000
27 4S 0.00000 0.00000 0.00000 -1.06409 0.00000
28 5S 0.00000 0.00000 0.00000 -3.19754 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00059 0.00000 0.00000 0.00000 0.02461
31 6PZ 0.00000 0.00000 0.00000 -0.05120 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.01433 0.00000 0.00000 0.00000 -0.08227
34 7PZ 0.00000 0.00000 0.00000 0.10823 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY -0.20260 0.00000 0.00000 0.00000 -0.01808
37 8PZ 0.00000 0.00000 0.00000 1.41960 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY -0.67774 0.00000 0.00000 0.00000 -0.41456
40 9PZ 0.00000 0.00000 0.00000 1.12733 0.00000
41 10D 0 0.00000 0.00000 0.00000 -0.00686 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 -0.04734 0.00000 0.00000 0.00000 0.17753
44 10D+2 0.00000 0.00000 0.14332 0.00000 0.00000
45 10D-2 0.00000 0.14332 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 -0.33412 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.06231 0.00000 0.00000 0.00000 1.05623
49 11D+2 0.00000 0.00000 0.90227 0.00000 0.00000
50 11D-2 0.00000 0.90227 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.52322 0.65555 0.86945 0.86945 0.91464
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2 2S 0.00000 -0.05265 0.00000 0.00000 -0.08467
3 3S 0.00000 -0.70243 0.00000 0.00000 0.69113
4 4S 0.00000 -1.05688 0.00000 0.00000 2.50569
5 5PX 0.11319 0.00000 -0.05309 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.05309 0.00000
7 5PZ 0.00000 -0.23102 0.00000 0.00000 -0.02314
8 6PX 0.17731 0.00000 -0.11980 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.11980 0.00000
10 6PZ 0.00000 -0.60891 0.00000 0.00000 0.67666
11 7PX 0.60596 0.00000 -0.10995 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.10995 0.00000
13 7PZ 0.00000 0.29996 0.00000 0.00000 0.87586
14 8D 0 0.00000 0.00421 0.00000 0.00000 -0.00583
15 8D+1 -0.02117 0.00000 0.01181 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.01181 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 0.02376 0.00000 0.00000 0.27702
20 9D+1 0.00735 0.00000 -0.05476 0.00000 0.00000
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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 2 Cl 1S 0.00000 0.01678 0.00000 0.00000 -0.04477
25 2S 0.00000 -0.02738 0.00000 0.00000 0.00390
26 3S 0.00000 0.16882 0.00000 0.00000 -0.56838
27 4S 0.00000 -0.15466 0.00000 0.00000 -0.00152
28 5S 0.00000 0.97554 0.00000 0.00000 -2.11874
29 6PX 0.02461 0.00000 0.29706 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00000 0.29706 0.00000
31 6PZ 0.00000 0.14128 0.00000 0.00000 0.23704
32 7PX -0.08227 0.00000 -1.26426 0.00000 0.00000
33 7PY 0.00000 0.00000 0.00000 -1.26426 0.00000
34 7PZ 0.00000 -0.45148 0.00000 0.00000 -1.07316
35 8PX -0.01808 0.00000 1.65405 0.00000 0.00000
36 8PY 0.00000 0.00000 0.00000 1.65405 0.00000
37 8PZ 0.00000 -0.35508 0.00000 0.00000 2.81371
38 9PX -0.41456 0.00000 -0.55581 0.00000 0.00000
39 9PY 0.00000 0.00000 0.00000 -0.55581 0.00000
40 9PZ 0.00000 -0.64080 0.00000 0.00000 -0.01365
41 10D 0 0.00000 0.08867 0.00000 0.00000 -0.07522
42 10D+1 0.17753 0.00000 -0.02210 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 -0.02210 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 1.37089 0.00000 0.00000 -0.84679
47 11D+1 1.05623 0.00000 -0.14466 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 -0.14466 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.23571 1.30542 1.30542 1.32318 1.32318
1 1 F 1S 0.01441 0.00000 0.00000 0.00000 0.00000
2 2S 0.06391 0.00000 0.00000 0.00000 0.00000
3 3S -0.63240 0.00000 0.00000 0.00000 0.00000
4 4S -2.96812 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.06821 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.06821 0.00000 0.00000
7 5PZ -0.13112 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.26510 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.26510 0.00000 0.00000
10 6PZ -0.58203 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.51283 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.51283 0.00000 0.00000
13 7PZ -1.29504 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.00712 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00712 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.01298
18 8D-2 0.00000 0.00000 0.00000 0.01298 0.00000
19 9D 0 -0.57976 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.56876 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.56876 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.61078
23 9D-2 0.00000 0.00000 0.00000 -0.61078 0.00000
24 2 Cl 1S -0.09434 0.00000 0.00000 0.00000 0.00000
25 2S -0.44814 0.00000 0.00000 0.00000 0.00000
26 3S -1.83087 0.00000 0.00000 0.00000 0.00000
27 4S 3.69091 0.00000 0.00000 0.00000 0.00000
28 5S 1.14758 0.00000 0.00000 0.00000 0.00000
29 6PX 0.00000 0.00767 0.00000 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00767 0.00000 0.00000
31 6PZ -0.00017 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00935 0.00000 0.00000 0.00000
33 7PY 0.00000 0.00000 0.00935 0.00000 0.00000
34 7PZ 0.08185 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 -0.34549 0.00000 0.00000 0.00000
36 8PY 0.00000 0.00000 -0.34549 0.00000 0.00000
37 8PZ -1.91310 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 -0.21781 0.00000 0.00000 0.00000
39 9PY 0.00000 0.00000 -0.21781 0.00000 0.00000
40 9PZ -0.40779 0.00000 0.00000 0.00000 0.00000
41 10D 0 -0.51043 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 -1.05966 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 -1.05966 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.96298
45 10D-2 0.00000 0.00000 0.00000 0.96298 0.00000
46 11D 0 1.22727 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 1.25019 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 1.25019 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.52837
50 11D-2 0.00000 0.00000 0.00000 -0.52837 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.37090 1.37149 1.37149 1.55798 1.55798
1 1 F 1S 0.03952 0.00000 0.00000 0.00000 0.00000
2 2S -0.13077 0.00000 0.00000 0.00000 0.00000
3 3S -0.16054 0.00000 0.00000 0.00000 0.00000
4 4S -1.34874 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.47148 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.47148
7 5PZ -0.16241 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.63724 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.63724
10 6PZ -0.55635 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.46307 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.46307
13 7PZ -0.71083 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.03548 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.01198 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01198
17 8D+2 0.00000 -0.01925 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 -0.01925 0.00000 0.00000
19 9D 0 -0.04081 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.89186 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.89186
22 9D+2 0.00000 0.83191 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.83191 0.00000 0.00000
24 2 Cl 1S -0.08278 0.00000 0.00000 0.00000 0.00000
25 2S -0.34712 0.00000 0.00000 0.00000 0.00000
26 3S -1.54996 0.00000 0.00000 0.00000 0.00000
27 4S 2.78042 0.00000 0.00000 0.00000 0.00000
28 5S 0.18306 0.00000 0.00000 0.00000 0.00000
29 6PX 0.00000 0.00000 0.00000 0.01987 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00000 0.01987
31 6PZ -0.06298 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.05727 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.05727
34 7PZ 0.34085 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.20964 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.20964
37 8PZ -1.37905 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 -0.11058 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.11058
40 9PZ 0.10136 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.98172 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.54251 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.54251
44 10D+2 0.00000 0.77466 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.77466 0.00000 0.00000
46 11D 0 -0.21524 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 -0.08777 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.08777
49 11D+2 0.00000 -0.71168 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 -0.71168 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 1.68083 1.75411 1.75411 2.16653 2.98740
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3 3S 0.60524 0.00000 0.00000 -1.32363 2.97687
4 4S 1.54720 0.00000 0.00000 2.89361 0.77607
5 5PX 0.00000 0.00000 -0.81976 0.00000 0.00000
6 5PY 0.00000 -0.81976 0.00000 0.00000 0.00000
7 5PZ -0.58761 0.00000 0.00000 -0.65784 -0.51508
8 6PX 0.00000 0.00000 1.26476 0.00000 0.00000
9 6PY 0.00000 1.26476 0.00000 0.00000 0.00000
10 6PZ 1.20096 0.00000 0.00000 1.53298 1.89665
11 7PX 0.00000 0.00000 -0.37661 0.00000 0.00000
12 7PY 0.00000 -0.37661 0.00000 0.00000 0.00000
13 7PZ 0.01096 0.00000 0.00000 0.66215 0.30449
14 8D 0 0.02464 0.00000 0.00000 -0.01064 0.02533
15 8D+1 0.00000 0.00000 -0.00962 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.58570 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 Cl 1S 0.04457 0.00000 0.00000 -0.00839 0.01225
25 2S 0.20047 0.00000 0.00000 0.10594 0.29607
26 3S 0.86240 0.00000 0.00000 0.01563 0.54992
27 4S -1.26177 0.00000 0.00000 -1.32586 -2.28558
28 5S -0.90066 0.00000 0.00000 -1.28489 -0.29348
29 6PX 0.00000 0.00000 0.01255 0.00000 0.00000
30 6PY 0.00000 0.01255 0.00000 0.00000 0.00000
31 6PZ 0.09589 0.00000 0.00000 -0.11169 -0.13777
32 7PX 0.00000 0.00000 -0.00249 0.00000 0.00000
33 7PY 0.00000 -0.00249 0.00000 0.00000 0.00000
34 7PZ -0.55233 0.00000 0.00000 0.60189 0.60408
35 8PX 0.00000 0.00000 -0.37575 0.00000 0.00000
36 8PY 0.00000 -0.37575 0.00000 0.00000 0.00000
37 8PZ 1.51211 0.00000 0.00000 0.85955 1.62504
38 9PX 0.00000 0.00000 0.21215 0.00000 0.00000
39 9PY 0.00000 0.21215 0.00000 0.00000 0.00000
40 9PZ 0.31565 0.00000 0.00000 0.48339 -0.09716
41 10D 0 0.58873 0.00000 0.00000 -0.48963 -0.69203
42 10D+1 0.00000 0.00000 0.45535 0.00000 0.00000
43 10D-1 0.00000 0.45535 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 11D 0 -1.10645 0.00000 0.00000 -0.04327 -0.58704
47 11D+1 0.00000 0.00000 0.15292 0.00000 0.00000
48 11D-1 0.00000 0.15292 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 4.82985 4.82985 4.93815 4.93815 5.02124
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6 5PY 0.00000 0.00000 0.02249 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.13244
8 6PX 0.00000 0.00000 0.00000 -0.10601 0.00000
9 6PY 0.00000 0.00000 -0.10601 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.57205
11 7PX 0.00000 0.00000 0.00000 -0.15691 0.00000
12 7PY 0.00000 0.00000 -0.15691 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46794
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Alpha Density Matrix:
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Beta Density Matrix:
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26 3S 0.00000 0.02355 0.00000 0.00000 0.00998
27 4S 0.00000 -0.04791 0.00000 0.00000 -0.04834
28 5S 0.00000 -0.03765 0.00000 0.00000 -0.03049
29 6PX 0.00000 0.00000 0.01324 0.00000 0.00000
30 6PY 0.01416 0.00000 0.00000 0.01324 0.00000
31 6PZ 0.00000 0.08051 0.00000 0.00000 0.06458
32 7PX 0.00000 0.00000 -0.03660 0.00000 0.00000
33 7PY -0.04039 0.00000 0.00000 -0.03660 0.00000
34 7PZ 0.00000 -0.18352 0.00000 0.00000 -0.14630
35 8PX 0.00000 0.00000 -0.04048 0.00000 0.00000
36 8PY -0.05063 0.00000 0.00000 -0.04048 0.00000
37 8PZ 0.00000 -0.05421 0.00000 0.00000 -0.04204
38 9PX 0.00000 0.00000 -0.00798 0.00000 0.00000
39 9PY -0.01121 0.00000 0.00000 -0.00798 0.00000
40 9PZ 0.00000 0.00922 0.00000 0.00000 0.00740
41 10D 0 0.00000 0.03286 0.00000 0.00000 0.02646
42 10D+1 0.00000 0.00000 -0.01521 0.00000 0.00000
43 10D-1 -0.02250 0.00000 0.00000 -0.01521 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 11D-1 -0.00299 0.00000 0.00000 -0.00223 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00377
12 7PY 0.00000 0.00377
13 7PZ 0.00000 0.00000 0.00128
14 8D 0 0.00000 0.00000 0.00043 0.00020
15 8D+1 0.00020 0.00000 0.00000 0.00000 0.00006
16 8D-1 0.00000 0.00020 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00098 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 2 Cl 1S 0.00000 0.00000 -0.00115 0.00042 0.00000
25 2S 0.00000 0.00000 0.00496 -0.00130 0.00000
26 3S 0.00000 0.00000 -0.00371 0.00271 0.00000
27 4S 0.00000 0.00000 -0.00899 0.00072 0.00000
28 5S 0.00000 0.00000 -0.00279 -0.00097 0.00000
29 6PX 0.00889 0.00000 0.00000 0.00000 -0.00120
30 6PY 0.00000 0.00889 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00588 0.00173 0.00000
32 7PX -0.02247 0.00000 0.00000 0.00000 0.00296
33 7PY 0.00000 -0.02247 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 -0.01340 -0.00446 0.00000
35 8PX -0.01696 0.00000 0.00000 0.00000 0.00177
36 8PY 0.00000 -0.01696 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 -0.00405 -0.00106 0.00000
38 9PX -0.00172 0.00000 0.00000 0.00000 0.00004
39 9PY 0.00000 -0.00172 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00066 0.00024 0.00000
41 10D 0 0.00000 0.00000 0.00238 0.00085 0.00000
42 10D+1 -0.00176 0.00000 0.00000 0.00000 -0.00021
43 10D-1 0.00000 -0.00176 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 -0.00088 -0.00045 0.00000
47 11D+1 -0.00067 0.00000 0.00000 0.00000 0.00005
48 11D-1 0.00000 -0.00067 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00006
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 0.00216
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00077
21 9D-1 0.00021 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00097 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00310 0.00000
26 3S 0.00000 0.00000 0.00000 0.00476 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00227 0.00000
28 5S 0.00000 0.00000 0.00000 -0.00348 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00300
30 6PY -0.00120 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00735 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00748
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34 7PZ 0.00000 0.00000 0.00000 -0.01578 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00416
36 8PY 0.00177 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 -0.00376 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003
39 9PY 0.00004 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00085 0.00000
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42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00084
43 10D-1 -0.00021 0.00000 0.00000 0.00000 0.00000
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48 11D-1 0.00005 0.00000 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00077
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00000 0.00000 1.08807
25 2S 0.00000 0.00000 0.00000 -0.31998 1.16533
26 3S 0.00000 0.00000 0.00000 0.03586 -0.11987
27 4S 0.00000 0.00000 0.00000 0.04888 -0.17661
28 5S 0.00000 0.00000 0.00000 0.00095 -0.00403
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY -0.00300 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00310 0.01214
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.00748 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00772 -0.03091
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00416 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00462 -0.01625
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY -0.00003 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 -0.00021 0.00105
41 10D 0 0.00000 0.00000 0.00000 -0.00088 0.00395
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 -0.00084 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 -0.00085 0.00222
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00009 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.28469
27 4S 0.28013 0.30293
28 5S 0.00644 0.01852 0.00633
29 6PX 0.00000 0.00000 0.00000 1.07616
30 6PY 0.00000 0.00000 0.00000 0.00000 1.07616
31 6PZ -0.01845 -0.04051 -0.01294 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.19008 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.19008
34 7PZ 0.04305 0.09735 0.02940 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.12564 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12564
37 8PZ 0.03339 0.04615 0.00815 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 -0.00899 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00899
40 9PZ -0.00049 -0.00340 -0.00149 0.00000 0.00000
41 10D 0 -0.00340 -0.01385 -0.00539 0.00000 0.00000
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43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00070
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 11D 0 -0.00821 -0.00319 0.00218 0.00000 0.00000
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49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PZ 1.02511
32 7PX 0.00000 0.47179
33 7PY 0.00000 0.00000 0.47179
34 7PZ -0.05876 0.00000 0.00000 0.14120
35 8PX 0.00000 0.31836 0.00000 0.00000 0.21603
36 8PY 0.00000 0.00000 0.31836 0.00000 0.00000
37 8PZ -0.01853 0.00000 0.00000 0.04296 0.00000
38 9PX 0.00000 0.02080 0.00000 0.00000 0.01452
39 9PY 0.00000 0.00000 0.02080 0.00000 0.00000
40 9PZ 0.00290 0.00000 0.00000 -0.00691 0.00000
41 10D 0 0.01037 0.00000 0.00000 -0.02506 0.00000
42 10D+1 0.00000 0.00081 0.00000 0.00000 0.00169
43 10D-1 0.00000 0.00000 0.00081 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00365 0.00000 0.00000 0.00912 0.00000
47 11D+1 0.00000 0.01074 0.00000 0.00000 0.00735
48 11D-1 0.00000 0.00000 0.01074 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 8PY 0.21603
37 8PZ 0.00000 0.01657
38 9PX 0.00000 0.00000 0.00111
39 9PY 0.01452 0.00000 0.00000 0.00111
40 9PZ 0.00000 -0.00187 0.00000 0.00000 0.00035
41 10D 0 0.00000 -0.00687 0.00000 0.00000 0.00128
42 10D+1 0.00000 0.00000 0.00050 0.00000 0.00000
43 10D-1 0.00169 0.00000 0.00000 0.00050 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00135 0.00000 0.00000 -0.00055
47 11D+1 0.00000 0.00000 0.00052 0.00000 0.00000
48 11D-1 0.00735 0.00000 0.00000 0.00052 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 10D 0 0.00462
42 10D+1 0.00000 0.00110
43 10D-1 0.00000 0.00000 0.00110
44 10D+2 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00193 0.00000 0.00000 0.00000 0.00000
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50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 11D 0 0.00122
47 11D+1 0.00000 0.00025
48 11D-1 0.00000 0.00000 0.00025
49 11D+2 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09741
2 2S -0.04711 0.50536
3 3S -0.05189 0.45863 0.67267
4 4S -0.00179 0.02073 0.04866 0.01140
5 5PX 0.00000 0.00000 0.00000 0.00000 0.91917
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 0.30508
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 0.00922
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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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 2 Cl 1S 0.00000 0.00000 -0.00001 -0.00003 0.00000
25 2S 0.00000 0.00000 0.00051 0.00106 0.00000
26 3S 0.00001 -0.00075 -0.00512 -0.00157 0.00000
27 4S 0.00070 -0.00849 -0.02891 -0.01299 0.00000
28 5S 0.00024 -0.00239 -0.00832 -0.00649 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 -0.00001 -0.00040 -0.00035 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00108
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PZ -0.00008 0.00058 0.00853 0.00720 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00613
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00102 -0.01144 -0.01840 0.00337 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00091
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00004 -0.00053 -0.00186 -0.00136 0.00000
41 10D 0 -0.00008 0.00126 0.00385 0.00056 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00177
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00064 -0.00478 -0.00872 -0.00102 0.00000
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48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.91917
7 5PZ 0.00000 0.54268
8 6PX 0.00000 0.00000 0.42151
9 6PY 0.30508 0.00000 0.00000 0.42151
10 6PZ 0.00000 0.20568 0.00000 0.00000 0.32788
11 7PX 0.00000 0.00000 0.02868 0.00000 0.00000
12 7PY 0.00922 0.00000 0.00000 0.02868 0.00000
13 7PZ 0.00000 0.00436 0.00000 0.00000 0.01572
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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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002
25 2S 0.00000 -0.00001 0.00000 0.00000 -0.00003
26 3S 0.00000 0.00197 0.00000 0.00000 0.00607
27 4S 0.00000 -0.00741 0.00000 0.00000 -0.03590
28 5S 0.00000 -0.00280 0.00000 0.00000 -0.01214
29 6PX 0.00000 0.00000 0.00027 0.00000 0.00000
30 6PY 0.00000 0.00000 0.00000 0.00027 0.00000
31 6PZ 0.00000 -0.00023 0.00000 0.00000 -0.00649
32 7PX 0.00000 0.00000 -0.00840 0.00000 0.00000
33 7PY -0.00108 0.00000 0.00000 -0.00840 0.00000
34 7PZ 0.00000 0.03214 0.00000 0.00000 0.10483
35 8PX 0.00000 0.00000 -0.02339 0.00000 0.00000
36 8PY -0.00613 0.00000 0.00000 -0.02339 0.00000
37 8PZ 0.00000 0.01188 0.00000 0.00000 0.02742
38 9PX 0.00000 0.00000 -0.00361 0.00000 0.00000
39 9PY -0.00091 0.00000 0.00000 -0.00361 0.00000
40 9PZ 0.00000 0.00010 0.00000 0.00000 0.00070
41 10D 0 0.00000 0.00917 0.00000 0.00000 0.01320
42 10D+1 0.00000 0.00000 0.00587 0.00000 0.00000
43 10D-1 0.00177 0.00000 0.00000 0.00587 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 -0.00288 0.00000 0.00000 -0.00254
47 11D+1 0.00000 0.00000 0.00212 0.00000 0.00000
48 11D-1 0.00082 0.00000 0.00000 0.00212 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00754
12 7PY 0.00000 0.00754
13 7PZ 0.00000 0.00000 0.00255
14 8D 0 0.00000 0.00000 0.00000 0.00041
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00012
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 0.00067 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00022
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 2 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000
25 2S 0.00000 0.00000 0.00137 0.00000 0.00000
26 3S 0.00000 0.00000 -0.00342 0.00024 0.00000
27 4S 0.00000 0.00000 -0.01131 0.00005 0.00000
28 5S 0.00000 0.00000 -0.00293 -0.00001 0.00000
29 6PX 0.00034 0.00000 0.00000 0.00000 0.00000
30 6PY 0.00000 0.00034 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 -0.00013 -0.00001 0.00000
32 7PX -0.00810 0.00000 0.00000 0.00000 0.00015
33 7PY 0.00000 -0.00810 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00203 0.00074 0.00000
35 8PX -0.01744 0.00000 0.00000 0.00000 0.00015
36 8PY 0.00000 -0.01744 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00031 0.00004 0.00000
38 9PX -0.00230 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00000 -0.00230 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00037 0.00000 0.00000
41 10D 0 0.00000 0.00000 -0.00016 0.00022 0.00000
42 10D+1 0.00036 0.00000 0.00000 0.00000 0.00003
43 10D-1 0.00000 0.00036 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00033 -0.00001 0.00000
47 11D+1 0.00051 0.00000 0.00000 0.00000 -0.00001
48 11D-1 0.00000 0.00051 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00012
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 0.00432
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00155
21 9D-1 0.00022 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 2 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00000
25 2S 0.00000 0.00000 0.00000 -0.00052 0.00000
26 3S 0.00000 0.00000 0.00000 0.00269 0.00000
27 4S 0.00000 0.00000 0.00000 -0.00095 0.00000
28 5S 0.00000 0.00000 0.00000 -0.00029 0.00000
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00012
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 -0.00097 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00286
33 7PY 0.00015 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.01014 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00206
36 8PY 0.00015 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00034 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00007 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00130 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00053
43 10D-1 0.00003 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00011 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
48 11D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00155
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 Cl 1S 0.00000 0.00000 0.00000 2.17615
25 2S 0.00000 0.00000 0.00000 -0.17679 2.33066
26 3S 0.00000 0.00000 0.00000 -0.00377 -0.03968
27 4S 0.00000 0.00000 0.00000 0.00453 -0.10864
28 5S 0.00000 0.00000 0.00000 0.00004 -0.00111
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
30 6PY -0.00012 0.00000 0.00000 0.00000 0.00000
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 7PY 0.00286 0.00000 0.00000 0.00000 0.00000
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 8PY 0.00206 0.00000 0.00000 0.00000 0.00000
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00053 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 -0.00006 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.56938
27 4S 0.47263 0.60586
28 5S 0.00644 0.02917 0.01266
29 6PX 0.00000 0.00000 0.00000 2.15232
30 6PY 0.00000 0.00000 0.00000 0.00000 2.15232
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
32 7PX 0.00000 0.00000 0.00000 -0.12933 0.00000
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.12933
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
35 8PX 0.00000 0.00000 0.00000 -0.02250 0.00000
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02250
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 9PX 0.00000 0.00000 0.00000 -0.00038 0.00000
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00038
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 6PZ 2.05022
32 7PX 0.00000 0.94357
33 7PY 0.00000 0.00000 0.94357
34 7PZ -0.03998 0.00000 0.00000 0.28240
35 8PX 0.00000 0.39437 0.00000 0.00000 0.43207
36 8PY 0.00000 0.00000 0.39437 0.00000 0.00000
37 8PZ -0.00332 0.00000 0.00000 0.05322 0.00000
38 9PX 0.00000 0.00840 0.00000 0.00000 0.01839
39 9PY 0.00000 0.00000 0.00840 0.00000 0.00000
40 9PZ 0.00012 0.00000 0.00000 -0.00279 0.00000
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 8PY 0.43207
37 8PZ 0.00000 0.03314
38 9PX 0.00000 0.00000 0.00223
39 9PY 0.01839 0.00000 0.00000 0.00223
40 9PZ 0.00000 -0.00237 0.00000 0.00000 0.00071
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 10D 0 0.00923
42 10D+1 0.00000 0.00221
43 10D-1 0.00000 0.00000 0.00221
44 10D+2 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.00229 0.00000 0.00000 0.00000 0.00000
47 11D+1 0.00000 0.00014 0.00000 0.00000 0.00000
48 11D-1 0.00000 0.00000 0.00014 0.00000 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 11D 0 0.00244
47 11D+1 0.00000 0.00051
48 11D-1 0.00000 0.00000 0.00051
49 11D+2 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99911 0.99956 0.99956 0.00000
2 2S 0.91106 0.45553 0.45553 0.00000
3 3S 1.06921 0.53461 0.53461 0.00000
4 4S 0.06739 0.03369 0.03369 0.00000
5 5PX 1.22794 0.61397 0.61397 0.00000
6 5PY 1.22794 0.61397 0.61397 0.00000
7 5PZ 0.79465 0.39733 0.39733 0.00000
8 6PX 0.72814 0.36407 0.36407 0.00000
9 6PY 0.72814 0.36407 0.36407 0.00000
10 6PZ 0.64444 0.32222 0.32222 0.00000
11 7PX 0.01883 0.00941 0.00941 0.00000
12 7PY 0.01883 0.00941 0.00941 0.00000
13 7PZ 0.00906 0.00453 0.00453 0.00000
14 8D 0 0.00234 0.00117 0.00117 0.00000
15 8D+1 0.00066 0.00033 0.00033 0.00000
16 8D-1 0.00066 0.00033 0.00033 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 0.01692 0.00846 0.00846 0.00000
20 9D+1 0.00703 0.00352 0.00352 0.00000
21 9D-1 0.00703 0.00352 0.00352 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 2 Cl 1S 2.00011 1.00005 1.00005 0.00000
25 2S 2.00684 1.00342 1.00342 0.00000
26 3S 1.00511 0.50256 0.50256 0.00000
27 4S 0.89834 0.44917 0.44917 0.00000
28 5S 0.01206 0.00603 0.00603 0.00000
29 6PX 2.00061 1.00031 1.00031 0.00000
30 6PY 2.00061 1.00031 1.00031 0.00000
31 6PZ 1.99845 0.99923 0.99923 0.00000
32 7PX 1.20245 0.60122 0.60122 0.00000
33 7PY 1.20245 0.60122 0.60122 0.00000
34 7PZ 0.45896 0.22948 0.22948 0.00000
35 8PX 0.77757 0.38879 0.38879 0.00000
36 8PY 0.77757 0.38879 0.38879 0.00000
37 8PZ 0.09522 0.04761 0.04761 0.00000
38 9PX 0.02183 0.01091 0.01091 0.00000
39 9PY 0.02183 0.01091 0.01091 0.00000
40 9PZ -0.00680 -0.00340 -0.00340 0.00000
41 10D 0 0.03627 0.01813 0.01813 0.00000
42 10D+1 0.01091 0.00546 0.00546 0.00000
43 10D-1 0.01091 0.00546 0.00546 0.00000
44 10D+2 0.00000 0.00000 0.00000 0.00000
45 10D-2 0.00000 0.00000 0.00000 0.00000
46 11D 0 -0.01872 -0.00936 -0.00936 0.00000
47 11D+1 0.00403 0.00201 0.00201 0.00000
48 11D-1 0.00403 0.00201 0.00201 0.00000
49 11D+2 0.00000 0.00000 0.00000 0.00000
50 11D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 9.544630 -0.065258
2 Cl -0.065258 16.585887
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 -0.479371 0.000000
2 Cl 0.479371 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 -0.479371 0.000000
2 Cl 0.479371 0.000000
Electronic spatial extent (au): <R**2>= 94.8171
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.1751 Tot= 1.1751
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.4897 YY= -17.4897 ZZ= -16.2761
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.4045 YY= -0.4045 ZZ= 0.8091
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3977 XYY= 0.0000
XXY= 0.0000 XXZ= -2.2962 XZZ= 0.0000 YZZ= 0.0000
YYZ= -2.2962 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.9739 YYYY= -16.9739 ZZZZ= -64.9172 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.6580 XXZZ= -15.2854 YYZZ= -15.2854
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.928569409744D+01 E-N=-1.430470254168D+03 KE= 5.586772559949D+02
Symmetry A1 KE= 4.535520331930D+02
Symmetry A2 KE= 2.202997297745D-51
Symmetry B1 KE= 5.256261140093D+01
Symmetry B2 KE= 5.256261140093D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.943712 137.135810
2 O -26.372675 37.251450
3 O -10.661183 21.787036
4 O -8.129611 20.615650
5 O -8.123819 20.660765
6 O -8.123819 20.660765
7 O -1.643023 3.774572
8 O -1.110679 3.320371
9 O -0.724462 2.982446
10 O -0.724462 2.982446
11 O -0.698115 2.891128
12 O -0.496955 2.638095
13 O -0.496955 2.638095
14 V 0.033168 1.820114
15 V 0.123235 0.380049
16 V 0.128855 0.260989
17 V 0.128855 0.260989
18 V 0.156141 1.382623
19 V 0.259014 0.430243
20 V 0.285625 0.508018
21 V 0.285625 0.508018
22 V 0.442578 0.768566
23 V 0.442578 0.768566
24 V 0.464067 0.961451
25 V 0.523219 0.995354
26 V 0.523219 0.995354
27 V 0.655548 1.977255
28 V 0.869446 3.252212
29 V 0.869446 3.252212
30 V 0.914644 3.020827
31 V 1.235709 2.701977
32 V 1.305420 2.168043
33 V 1.305420 2.168043
34 V 1.323183 2.127212
35 V 1.323183 2.127212
36 V 1.370898 3.387357
37 V 1.371489 1.929773
38 V 1.371489 1.929773
39 V 1.557976 2.706735
40 V 1.557976 2.706735
41 V 1.680830 3.598031
42 V 1.754114 4.207674
43 V 1.754114 4.207674
44 V 2.166529 4.951661
45 V 2.987396 6.490828
46 V 4.829847 6.630122
47 V 4.829847 6.630122
48 V 4.938154 6.772289
49 V 4.938154 6.772289
50 V 5.021240 6.932673
Total kinetic energy from orbitals= 5.586772559949D+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 Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 4.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1F1\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275
079\\Version=ES64L-G09RevD.01\State=1-SG\HF=-558.8602742\MP2=-559.2186
043\MP3=-559.2291009\PUHF=-558.8602742\PMP2-0=-559.2186043\MP4SDQ=-559
.2354931\CCSD=-559.2340092\CCSD(T)=-559.2445351\RMSD=9.899e-09\PG=C*V
[C*(F1Cl1)]\\@
THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS.
-- VLADIMIR NABAKOV
Job cpu time: 0 days 0 hours 26 minutes 55.5 seconds.
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 18:46:17 2019.
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