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srDFT_G2/G09/Large_core/Molecules/vtz/ClO.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=ClO.inp
Output=ClO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191800.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191801.
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 00:23:35 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Cl
O 1 R
Variables:
R 1.59263
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= 35 16
AtmWgt= 34.9688527 15.9949146
NucSpn= 3 0
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 0.0000000
NMagM= 0.8218740 0.0000000
AtZNuc= 17.0000000 8.0000000
Leave Link 101 at Wed Mar 27 00:23:35 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 17 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.592628
---------------------------------------------------------------------
Stoichiometry ClO(2)
Framework group C*V[C*(OCl)]
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 17 0 0.000000 0.000000 0.509641
2 8 0 0.000000 0.000000 -1.082987
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075
Leave Link 202 at Wed Mar 27 00:23:36 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 Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229
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 Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229
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 Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229
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 Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229
0.9768000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229
0.1625000000D+00 0.1000000000D+01
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229
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 Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.963081677229
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 Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229
0.1022000000D+01 0.1000000000D+01
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229
0.1301000000D+00 0.1000000000D+01
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229
0.1046000000D+01 0.1000000000D+01
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229
0.3440000000D+00 0.1000000000D+01
Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.963081677229
0.7060000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 0.000000000000 -2.046548564111
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 0.000000000000 -2.046548564111
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -2.046548564111
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.046548564111
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 0.000000000000 -2.046548564111
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.046548564111
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -2.046548564111
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -2.046548564111
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.046548564111
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -2.046548564111
0.1428000000D+01 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 12 beta electrons
nuclear repulsion energy 45.1882753343 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 00:23:36 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= 1.54D-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 00:23:36 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 00:23:37 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= -533.847788732455
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) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
(PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
Leave Link 401 at Wed Mar 27 00:23:37 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=4194530.
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= -534.129806545675
DIIS: error= 9.42D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.129806545675 IErMin= 1 ErrMin= 9.42D-02
ErrMax= 9.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 3.17D-01
IDIUse=3 WtCom= 5.82D-02 WtEn= 9.42D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.301 Goal= None Shift= 0.000
GapD= 0.301 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.46D-03 MaxDP=1.63D-01 OVMax= 1.87D-01
Cycle 2 Pass 1 IDiag 1:
E= -534.185371698939 Delta-E= -0.055565153264 Rises=F Damp=T
DIIS: error= 4.18D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.185371698939 IErMin= 2 ErrMin= 4.18D-02
ErrMax= 4.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-02 BMatP= 3.17D-01
IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01
Coeff-Com: -0.968D-01 0.110D+01
Coeff-En: 0.137D-01 0.986D+00
Coeff: -0.507D-01 0.105D+01
Gap= 0.302 Goal= None Shift= 0.000
RMSDP=2.09D-03 MaxDP=4.83D-02 DE=-5.56D-02 OVMax= 1.68D-01
Cycle 3 Pass 1 IDiag 1:
E= -534.259227425840 Delta-E= -0.073855726900 Rises=F Damp=F
DIIS: error= 1.33D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.259227425840 IErMin= 3 ErrMin= 1.33D-02
ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-03 BMatP= 6.32D-02
IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01
Coeff-Com: -0.167D+00 0.307D+00 0.860D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.145D+00 0.266D+00 0.879D+00
Gap= 0.297 Goal= None Shift= 0.000
RMSDP=1.58D-03 MaxDP=5.25D-02 DE=-7.39D-02 OVMax= 3.73D-02
Cycle 4 Pass 1 IDiag 1:
E= -534.278109533141 Delta-E= -0.018882107301 Rises=F Damp=F
DIIS: error= 9.51D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.278109533141 IErMin= 4 ErrMin= 9.51D-03
ErrMax= 9.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 9.09D-03
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.51D-02
Coeff-Com: 0.216D-01-0.583D-01 0.363D+00 0.674D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.196D-01-0.528D-01 0.329D+00 0.705D+00
Gap= 0.289 Goal= None Shift= 0.000
RMSDP=6.89D-04 MaxDP=1.93D-02 DE=-1.89D-02 OVMax= 1.72D-02
Cycle 5 Pass 1 IDiag 1:
E= -534.285156698261 Delta-E= -0.007047165120 Rises=F Damp=F
DIIS: error= 6.68D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.285156698261 IErMin= 5 ErrMin= 6.68D-03
ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 4.78D-03
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02
Coeff-Com: 0.278D-01-0.610D-01 0.236D+00 0.123D-01 0.785D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.259D-01-0.569D-01 0.220D+00 0.115D-01 0.800D+00
Gap= 0.290 Goal= None Shift= 0.000
RMSDP=5.37D-04 MaxDP=1.55D-02 DE=-7.05D-03 OVMax= 1.11D-02
Cycle 6 Pass 1 IDiag 1:
E= -534.289340942884 Delta-E= -0.004184244624 Rises=F Damp=F
DIIS: error= 6.06D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.289340942884 IErMin= 6 ErrMin= 6.06D-03
ErrMax= 6.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 2.10D-03
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02
Coeff-Com: -0.521D-02 0.243D-02 0.280D+00-0.178D-01-0.121D+01 0.195D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.489D-02 0.228D-02 0.263D+00-0.167D-01-0.113D+01 0.189D+01
Gap= 0.295 Goal= None Shift= 0.000
RMSDP=6.87D-04 MaxDP=1.66D-02 DE=-4.18D-03 OVMax= 1.71D-02
Cycle 7 Pass 1 IDiag 1:
E= -534.293685256807 Delta-E= -0.004344313923 Rises=F Damp=F
DIIS: error= 4.26D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.293685256807 IErMin= 7 ErrMin= 4.26D-03
ErrMax= 4.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 1.74D-03
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02
Coeff-Com: -0.177D-02 0.704D-02 0.280D-01-0.528D-01 0.386D+00-0.212D+01
Coeff-Com: 0.275D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.170D-02 0.674D-02 0.268D-01-0.505D-01 0.370D+00-0.203D+01
Coeff: 0.268D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=1.10D-03 MaxDP=2.21D-02 DE=-4.34D-03 OVMax= 2.92D-02
Cycle 8 Pass 1 IDiag 1:
E= -534.296439114423 Delta-E= -0.002753857616 Rises=F Damp=F
DIIS: error= 7.95D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.296439114423 IErMin= 8 ErrMin= 7.95D-04
ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 7.73D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03
Coeff-Com: -0.132D-01 0.248D-01 0.319D-01-0.263D-01 0.215D+00 0.150D+00
Coeff-Com: -0.576D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.131D-01 0.246D-01 0.316D-01-0.261D-01 0.213D+00 0.149D+00
Coeff: -0.571D+00 0.119D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=2.86D-04 MaxDP=7.49D-03 DE=-2.75D-03 OVMax= 6.21D-03
Cycle 9 Pass 1 IDiag 1:
E= -534.296364244181 Delta-E= 0.000074870241 Rises=F Damp=F
DIIS: error= 4.21D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -534.296439114423 IErMin= 9 ErrMin= 4.21D-04
ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 1.57D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00
Coeff-Com: -0.206D+00 0.418D+00 0.698D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00
Coeff: -0.206D+00 0.418D+00 0.698D+00
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=2.19D-04 MaxDP=5.36D-03 DE= 7.49D-05 OVMax= 4.12D-03
Cycle 10 Pass 1 IDiag 1:
E= -534.296485427943 Delta-E= -0.000121183761 Rises=F Damp=F
DIIS: error= 2.53D-04 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -534.296485427943 IErMin=10 ErrMin= 2.53D-04
ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.48D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03
Coeff-Com: 0.594D-03-0.691D-03-0.444D-02-0.824D-02 0.281D-01 0.253D-02
Coeff-Com: 0.180D-02-0.289D+00-0.150D+00 0.142D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.592D-03-0.689D-03-0.443D-02-0.822D-02 0.280D-01 0.253D-02
Coeff: 0.180D-02-0.288D+00-0.150D+00 0.142D+01
Gap= 0.297 Goal= None Shift= 0.000
RMSDP=2.31D-05 MaxDP=4.54D-04 DE=-1.21D-04 OVMax= 1.06D-03
Cycle 11 Pass 1 IDiag 1:
E= -534.296487489670 Delta-E= -0.000002061727 Rises=F Damp=F
DIIS: error= 1.96D-05 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.296487489670 IErMin=11 ErrMin= 1.96D-05
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 1.22D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01
Coeff-Com: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01
Coeff: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01
Coeff: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=2.85D-06 MaxDP=6.17D-05 DE=-2.06D-06 OVMax= 5.49D-05
Cycle 12 Pass 1 IDiag 1:
E= -534.296487496857 Delta-E= -0.000000007187 Rises=F Damp=F
DIIS: error= 6.28D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.296487496857 IErMin=12 ErrMin= 6.28D-06
ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.97D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02
Coeff-Com: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01
Coeff: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02
Coeff: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=2.60D-06 MaxDP=5.68D-05 DE=-7.19D-09 OVMax= 6.64D-05
Cycle 13 Pass 1 IDiag 1:
E= -534.296487507842 Delta-E= -0.000000010985 Rises=F Damp=F
DIIS: error= 3.70D-06 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -534.296487507842 IErMin=13 ErrMin= 3.70D-06
ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 2.13D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03
Coeff-Com: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01
Coeff-Com: 0.113D+01
Coeff: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03
Coeff: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01
Coeff: 0.113D+01
Gap= 0.297 Goal= None Shift= 0.000
RMSDP=7.07D-07 MaxDP=1.39D-05 DE=-1.10D-08 OVMax= 1.98D-05
Cycle 14 Pass 1 IDiag 1:
E= -534.296487509096 Delta-E= -0.000000001254 Rises=F Damp=F
DIIS: error= 2.76D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -534.296487509096 IErMin=14 ErrMin= 2.76D-07
ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 7.71D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03
Coeff-Com: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01
Coeff-Com: -0.239D-02 0.106D+01
Coeff: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03
Coeff: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01
Coeff: -0.239D-02 0.106D+01
Gap= 0.297 Goal= None Shift= 0.000
RMSDP=1.12D-07 MaxDP=2.95D-06 DE=-1.25D-09 OVMax= 2.33D-06
Cycle 15 Pass 1 IDiag 1:
E= -534.296487509120 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 5.39D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -534.296487509120 IErMin=15 ErrMin= 5.39D-08
ErrMax= 5.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 2.03D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06
Coeff-Com: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01
Coeff-Com: -0.633D-01-0.452D-01 0.109D+01
Coeff: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06
Coeff: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01
Coeff: -0.633D-01-0.452D-01 0.109D+01
Gap= 0.297 Goal= None Shift= 0.000
RMSDP=1.48D-08 MaxDP=3.50D-07 DE=-2.43D-11 OVMax= 3.21D-07
Cycle 16 Pass 1 IDiag 1:
E= -534.296487509123 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.48D-08 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -534.296487509123 IErMin=16 ErrMin= 1.48D-08
ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-15 BMatP= 1.76D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.36D-15
Inversion failed. Reducing to 15 matrices.
Coeff-Com: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05
Coeff-Com: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02
Coeff-Com: -0.297D-01-0.112D+00 0.114D+01
Coeff: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05
Coeff: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02
Coeff: -0.297D-01-0.112D+00 0.114D+01
Gap= 0.297 Goal= None Shift= 0.000
RMSDP=6.01D-09 MaxDP=1.46D-07 DE=-3.18D-12 OVMax= 1.41D-07
SCF Done: E(ROHF) = -534.296487509 A.U. after 16 cycles
NFock= 16 Conv=0.60D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.342842952382D+02 PE=-1.362080147862D+03 EE= 2.483110897809D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 00:23:42 2019, MaxMem= 33554432 cpu: 0.8
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
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 4.05D-04
Largest core mixing into a valence orbital is 1.34D-04
Largest valence mixing into a core orbital is 4.08D-04
Largest core mixing into a valence orbital is 1.29D-04
Range of M.O.s used for correlation: 7 64
NBasis= 64 NAE= 13 NBE= 12 NFC= 6 NFV= 0
NROrb= 58 NOA= 7 NOB= 6 NVA= 51 NVB= 52
Singles contribution to E2= -0.4321794568D-02
Leave Link 801 at Wed Mar 27 00:23:43 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= 33239255
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= 6 LenV= 33239255
LASXX= 136955 LTotXX= 136955 LenRXX= 965700
LTotAB= 114000 MaxLAS= 965700 LenRXY= 114000
NonZer= 1024860 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3242388
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.1546871576D-01 E2= -0.5447814768D-01
alpha-beta T2 = 0.8361523963D-01 E2= -0.2893486542D+00
beta-beta T2 = 0.1473650750D-01 E2= -0.4255890700D-01
ANorm= 0.1056396601D+01
E2 = -0.3907075035D+00 EUMP2 = -0.53468719501261D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.53429648751D+03 E(PMP2)= -0.53468719501D+03
Leave Link 804 at Wed Mar 27 00:23:46 2019, MaxMem= 33554432 cpu: 2.1
(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= 120
NAB= 42 NAA= 21 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
MP4(R+Q)= 0.31579186D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.1552670D-02 conv= 1.00D-05.
RLE energy= -0.3811323185
E3= -0.21825443D-01 EROMP3= -0.53470902046D+03
E4(SDQ)= -0.51903014D-02 ROMP4(SDQ)= -0.53471421076D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.38088764 E(Corr)= -534.67737515
NORM(A)= 0.10528863D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 4.0687063D-01 conv= 1.00D-05.
RLE energy= -0.3867988536
DE(Corr)= -0.40244166 E(CORR)= -534.69892917 Delta=-2.16D-02
NORM(A)= 0.10548207D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.1579672D-01 conv= 1.00D-05.
RLE energy= -0.3988836119
DE(Corr)= -0.40561836 E(CORR)= -534.70210587 Delta=-3.18D-03
NORM(A)= 0.10605029D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.1457877D-01 conv= 1.00D-05.
RLE energy= -0.4480795309
DE(Corr)= -0.40936441 E(CORR)= -534.70585192 Delta=-3.75D-03
NORM(A)= 0.11189937D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.4312009D-01 conv= 1.00D-05.
RLE energy= -0.4431730521
DE(Corr)= -0.43135002 E(CORR)= -534.72783753 Delta=-2.20D-02
NORM(A)= 0.11247686D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.5202135D-01 conv= 1.00D-05.
RLE energy= -0.4200673694
DE(Corr)= -0.43029443 E(CORR)= -534.72678193 Delta= 1.06D-03
NORM(A)= 0.10896337D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.2186457D-02 conv= 1.00D-05.
RLE energy= -0.4207690146
DE(Corr)= -0.42035583 E(CORR)= -534.71684334 Delta= 9.94D-03
NORM(A)= 0.10918784D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 5.4328094D-03 conv= 1.00D-05.
RLE energy= -0.4206125150
DE(Corr)= -0.42065651 E(CORR)= -534.71714402 Delta=-3.01D-04
NORM(A)= 0.10917145D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.9532963D-03 conv= 1.00D-05.
RLE energy= -0.4205928008
DE(Corr)= -0.42060618 E(CORR)= -534.71709369 Delta= 5.03D-05
NORM(A)= 0.10916707D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 8.4081165D-04 conv= 1.00D-05.
RLE energy= -0.4205926423
DE(Corr)= -0.42059417 E(CORR)= -534.71708168 Delta= 1.20D-05
NORM(A)= 0.10916593D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.1111836D-04 conv= 1.00D-05.
RLE energy= -0.4205905945
DE(Corr)= -0.42058949 E(CORR)= -534.71707700 Delta= 4.68D-06
NORM(A)= 0.10916646D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.0710851D-04 conv= 1.00D-05.
RLE energy= -0.4205929551
DE(Corr)= -0.42059190 E(CORR)= -534.71707940 Delta=-2.40D-06
NORM(A)= 0.10916678D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 4.0105029D-05 conv= 1.00D-05.
RLE energy= -0.4205919469
DE(Corr)= -0.42059203 E(CORR)= -534.71707954 Delta=-1.31D-07
NORM(A)= 0.10916694D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.2033053D-05 conv= 1.00D-05.
RLE energy= -0.4205925113
DE(Corr)= -0.42059240 E(CORR)= -534.71707991 Delta=-3.71D-07
NORM(A)= 0.10916704D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 7.4816511D-06 conv= 1.00D-05.
RLE energy= -0.4205924688
DE(Corr)= -0.42059238 E(CORR)= -534.71707989 Delta= 1.49D-08
NORM(A)= 0.10916711D+01
CI/CC converged in 15 iterations to DelEn= 1.49D-08 Conv= 1.00D-07 ErrA1= 7.48D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
BB 11 13 0.208146D+00
Largest amplitude= 2.08D-01
Time for triples= 91.99 seconds.
T4(CCSD)= -0.19303721D-01
T5(CCSD)= 0.20532930D-02
CCSD(T)= -0.53473433032D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 01:03:44 2019, MaxMem= 33554432 cpu: 102.5
(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) (?A) (SG)
(?A) (?A) (?A)
Virtual (SG) (PI) (PI) (SG) (?B) (?B) (?B) (PI) (PI) (SG)
(PI) (PI) (SG) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (PHI) (PHI) (?D) (?D) (?D) (PI)
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (?E) (?F)
(?F) (?E) (?E) (?F) (?F) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.91317 -20.69798 -10.63412 -8.10114 -8.10029
Alpha occ. eigenvalues -- -8.09752 -1.46636 -1.06271 -0.72898 -0.66340
Alpha occ. eigenvalues -- -0.65703 -0.48036 -0.45617
Alpha virt. eigenvalues -- 0.12068 0.46403 0.47104 0.48100 0.57340
Alpha virt. eigenvalues -- 0.61501 0.61519 0.63630 0.65929 0.66331
Alpha virt. eigenvalues -- 0.79238 0.82150 1.04521 1.36323 1.62612
Alpha virt. eigenvalues -- 1.62639 1.77899 1.81083 2.11504 2.20093
Alpha virt. eigenvalues -- 2.20105 2.20257 2.21125 2.36597 2.36597
Alpha virt. eigenvalues -- 2.40727 2.40849 2.45338 2.50987 2.51742
Alpha virt. eigenvalues -- 2.60291 2.84395 2.86569 3.12443 4.03646
Alpha virt. eigenvalues -- 4.10458 4.36362 5.18399 5.46785 5.46798
Alpha virt. eigenvalues -- 5.50429 5.50597 5.68759 5.73714 5.99070
Alpha virt. eigenvalues -- 6.61273 6.61391 6.90095 6.96063 7.38487
Alpha virt. eigenvalues -- 8.73341
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.91317 -20.69798 -10.63412 -8.10114 -8.10029
1 1 Cl 1S 0.99953 0.00003 -0.28119 -0.00179 0.00000
2 2S 0.00194 0.00040 0.97903 0.00741 0.00000
3 3S 0.00015 0.00089 -0.00697 -0.00003 0.00000
4 4S -0.00039 -0.00068 0.07914 -0.00152 0.00000
5 5S -0.00001 -0.00053 0.00142 0.00209 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.97377
8 6PZ -0.00008 -0.00001 -0.00547 0.97184 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00482
11 7PZ -0.00008 -0.00104 0.00114 -0.00766 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.05653
14 8PZ 0.00006 0.00032 -0.00174 0.06114 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00149
17 9PZ 0.00000 0.00048 0.00017 0.00104 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00046
26 11D+2 0.00000 0.00001 -0.00006 -0.00003 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00001 -0.00047 0.00006 0.00004 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00016
31 12F+2 0.00000 -0.00001 -0.00002 0.00002 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00003
35 2 O 1S 0.00000 0.97720 -0.00005 0.00017 0.00000
36 2S -0.00001 -0.00832 0.00030 -0.00020 0.00000
37 3S 0.00001 0.04296 -0.00005 -0.00006 0.00000
38 4S -0.00004 0.00255 0.00079 -0.00224 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00004
41 5PZ 0.00000 0.00183 0.00013 -0.00025 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00018
44 6PZ -0.00003 -0.00142 0.00061 -0.00090 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 -0.00002
47 7PZ -0.00003 0.00051 0.00051 -0.00159 0.00000
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51 8D+2 0.00000 -0.00015 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 -0.00002 -0.00041 0.00022 -0.00035 0.00000
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55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00015
56 9D+2 0.00000 -0.00015 0.00001 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.09752 -1.46636 -1.06271 -0.72898 -0.66340
1 1 Cl 1S 0.00000 0.04052 0.07236 0.00000 0.01567
2 2S 0.00000 -0.14412 -0.26550 0.00000 -0.07295
3 3S 0.00000 0.29244 0.53718 0.00000 0.09886
4 4S 0.00000 0.02706 0.06597 0.00000 0.02553
5 5S 0.00000 0.11948 0.34512 0.00000 0.21922
6 6PX 0.97353 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.13957 0.00000
8 6PZ 0.00000 0.05860 -0.03308 0.00000 -0.17602
9 7PX -0.00504 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.29311 0.00000
11 7PZ 0.00000 -0.09770 0.05845 0.00000 0.36109
12 8PX 0.05709 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.13610 0.00000
14 8PZ 0.00000 -0.04813 0.03166 0.00000 0.16749
15 9PX 0.00159 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.13345 0.00000
17 9PZ 0.00000 -0.00371 0.01874 0.00000 0.09870
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00042 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.02927 0.00000
26 11D+2 0.00000 0.00127 0.00071 0.00000 -0.00155
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12F+1 0.00013 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.01655 0.00000
31 12F+2 0.00000 -0.00067 -0.00088 0.00000 0.00077
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00003 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00081 0.00000
35 2 O 1S 0.00000 -0.17752 0.11831 0.00000 -0.04934
36 2S 0.00000 0.44879 -0.30101 0.00000 0.12334
37 3S 0.00000 0.12110 -0.08838 0.00000 0.04412
38 4S 0.00000 0.25868 -0.25459 0.00000 0.14759
39 5PX -0.00002 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 0.00000 0.30236 0.00000
41 5PZ 0.00000 0.05171 0.07035 0.00000 -0.25607
42 6PX 0.00012 0.00000 0.00000 0.00000 0.00000
43 6PY 0.00000 0.00000 0.00000 0.38884 0.00000
44 6PZ 0.00000 0.08253 0.08514 0.00000 -0.33542
45 7PX -0.00006 0.00000 0.00000 0.00000 0.00000
46 7PY 0.00000 0.00000 0.00000 0.25907 0.00000
47 7PZ 0.00000 0.02208 0.03556 0.00000 -0.22789
48 8D 0 0.00000 0.00475 0.00338 0.00000 -0.00854
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51 8D+2 0.00000 -0.00038 0.00010 0.00000 -0.00002
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 9D+2 0.00000 -0.00140 0.00175 0.00000 -0.00037
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00241 0.00000
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O O O V V
Eigenvalues -- -0.65703 -0.48036 -0.45617 0.12068 0.46403
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01866 0.00000
2 2S 0.00000 0.00000 0.00000 0.09485 0.00000
3 3S 0.00000 0.00000 0.00000 -0.10308 0.00000
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5 5S 0.00000 0.00000 0.00000 -0.68955 0.00000
6 6PX -0.24910 0.00000 0.08615 0.00000 0.13049
7 6PY 0.00000 -0.22595 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.14699 0.00000
9 7PX 0.53822 0.00000 -0.19758 0.00000 -1.10353
10 7PY 0.00000 0.49638 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.34309 0.00000
12 8PX 0.24725 0.00000 -0.09081 0.00000 -0.03889
13 8PY 0.00000 0.23060 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.14448 0.00000
15 9PX 0.31077 0.00000 -0.16205 0.00000 1.40554
16 9PY 0.00000 0.32645 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 1.01014 0.00000
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25 11D-1 0.00000 0.02956 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00105 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 0.00000 -0.06586 0.00000
36 2S 0.00000 0.00000 0.00000 0.11495 0.00000
37 3S 0.00000 0.00000 0.00000 0.04020 0.00000
38 4S 0.00000 0.00000 0.00000 0.79221 0.00000
39 5PX 0.08290 0.00000 0.37867 0.00000 -0.01486
40 5PY 0.00000 -0.22581 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 0.19812 0.00000
42 6PX 0.11208 0.00000 0.48991 0.00000 -0.03828
43 6PY 0.00000 -0.28279 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.00000 0.26458 0.00000
45 7PX 0.05317 0.00000 0.32353 0.00000 -0.08479
46 7PY 0.00000 -0.25923 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.00000 0.61257 0.00000
48 8D 0 0.00000 0.00000 0.00000 -0.00406 0.00000
49 8D+1 0.00444 0.00000 0.00303 0.00000 -0.00016
50 8D-1 0.00000 0.00057 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00094 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00000 0.02979 0.00000
54 9D+1 0.02001 0.00000 0.01693 0.00000 -0.03870
55 9D-1 0.00000 -0.00338 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 -0.00015 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-1 0.00000 -0.00120 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00158 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00077 0.00000 0.00609 0.00000 -0.00006
64 10F-3 0.00000 -0.00170 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.47104 0.48100 0.57340 0.61501 0.61519
1 1 Cl 1S 0.00000 0.00023 -0.09306 0.00000 0.00640
2 2S 0.00000 0.00620 -0.17370 0.00000 0.01431
3 3S 0.00000 0.02536 -1.73347 0.00000 0.12369
4 4S 0.00000 0.04304 -0.06559 0.00000 0.00568
5 5S 0.00000 -0.55189 2.32080 0.00000 -0.21085
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.13057 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.18132 -0.02777 0.00000 0.00041
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -1.10364 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.96421 -0.18487 0.00000 0.03783
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -0.03977 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 1.73489 -0.32599 0.00000 0.04202
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44 6PZ 0.00000 -0.20235 0.09079 0.00000 -0.01710
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46 7PY -0.09380 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.40505 -0.41148 0.00000 0.08635
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50 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00018 -0.00081 0.00000 -0.00038
52 8D-2 0.00000 0.00000 0.00000 -0.00047 0.00000
53 9D 0 0.00000 0.09810 -0.15633 0.00000 0.01482
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 -0.03746 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 -0.00146 0.00639 0.00000 0.05255
57 9D-2 0.00000 0.00000 0.00000 0.05282 0.00000
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60 10F-1 -0.00176 0.00000 0.00000 0.00000 0.00000
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62 10F-2 0.00000 0.00000 0.00000 0.00399 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 -0.00007 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.63630 0.65929 0.66331 0.79238 0.82150
1 1 Cl 1S 0.00000 0.00000 -0.00342 0.00000 0.00000
2 2S 0.00000 0.00000 0.00961 0.00000 0.00000
3 3S 0.00000 0.00000 -0.01520 0.00000 0.00000
4 4S 0.00000 0.00000 0.07673 0.00000 0.00000
5 5S 0.00000 0.00000 -1.39746 0.00000 0.00000
6 6PX -0.02516 0.00000 0.00000 -0.02102 0.00000
7 6PY 0.00000 -0.01496 0.00000 0.00000 -0.02338
8 6PZ 0.00000 0.00000 -0.01190 0.00000 0.00000
9 7PX 0.19867 0.00000 0.00000 0.13233 0.00000
10 7PY 0.00000 0.17027 0.00000 0.00000 0.12916
11 7PZ 0.00000 0.00000 0.81507 0.00000 0.00000
12 8PX 0.00949 0.00000 0.00000 0.02536 0.00000
13 8PY 0.00000 0.00034 0.00000 0.00000 0.02890
14 8PZ 0.00000 0.00000 -0.08380 0.00000 0.00000
15 9PX -0.16123 0.00000 0.00000 -0.61513 0.00000
16 9PY 0.00000 -0.17464 0.00000 0.00000 -0.59592
17 9PZ 0.00000 0.00000 0.41878 0.00000 0.00000
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29 12F+1 0.01394 0.00000 0.00000 -0.04145 0.00000
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34 12F-3 0.00000 -0.00027 0.00000 0.00000 0.00007
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36 2S 0.00000 0.00000 0.21994 0.00000 0.00000
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38 4S 0.00000 0.00000 1.01674 0.00000 0.00000
39 5PX 0.16074 0.00000 0.00000 -0.17064 0.00000
40 5PY 0.00000 0.16949 0.00000 0.00000 -0.18316
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45 7PX -0.27875 0.00000 0.00000 1.44256 0.00000
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47 7PZ 0.00000 0.00000 1.92267 0.00000 0.00000
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54 9D+1 -0.05841 0.00000 0.00000 -0.06499 0.00000
55 9D-1 0.00000 -0.05731 0.00000 0.00000 -0.06423
56 9D+2 0.00000 0.00000 -0.00022 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.01810 0.00000 0.00000
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60 10F-1 0.00000 0.00016 0.00000 0.00000 -0.00014
61 10F+2 0.00000 0.00000 -0.00063 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00137 0.00000 0.00000 -0.00125 0.00000
64 10F-3 0.00000 0.00137 0.00000 0.00000 -0.00128
26 27 28 29 30
V V V V V
Eigenvalues -- 1.04521 1.36323 1.62612 1.62639 1.77899
1 1 Cl 1S -0.02144 0.03242 0.00000 -0.00082 0.00000
2 2S -0.13573 0.10663 0.00000 -0.00288 0.00000
3 3S -0.57527 0.74189 0.00000 -0.01995 0.00000
4 4S 0.00949 0.15806 0.00000 -0.00737 0.00000
5 5S 0.64695 -2.54060 0.00000 0.10423 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08461
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.08642 -0.01827 0.00000 0.00182 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.15891 0.34310 0.00000 -0.02430 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.18762
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.15702 0.00260 0.00000 -0.00141 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.44504 1.44382 0.00000 -0.05806 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 -0.05048 0.00000 0.00000
28 12F 0 0.09818 0.12167 0.00000 -0.00672 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.35507
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.03351 -0.01289 0.00000 0.00213 0.00000
36 2S -0.47174 -1.36995 0.00000 0.06425 0.00000
37 3S -0.10223 -0.30615 0.00000 0.01046 0.00000
38 4S -0.09568 3.60274 0.00000 -0.15856 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.07580
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PZ -0.22270 0.04890 0.00000 -0.00234 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 -0.08417
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PZ -0.63036 0.12503 0.00000 -0.00342 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 0.32469
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.50608 1.25947 0.00000 -0.06455 0.00000
48 8D 0 0.00190 -0.02213 0.00000 0.00112 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00121
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 8D+2 -0.00175 -0.00425 0.00000 -0.01378 0.00000
52 8D-2 0.00000 0.00000 -0.01401 0.00000 0.00000
53 9D 0 -0.02256 -0.17955 0.00000 -0.00358 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.88616
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00293 0.03886 0.00000 0.95481 0.00000
57 9D-2 0.00000 0.00000 0.95562 0.00000 0.00000
58 10F 0 0.00336 0.00972 0.00000 -0.00046 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00777
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 -0.00120 0.00087 0.00000 0.01444 0.00000
62 10F-2 0.00000 0.00000 0.01448 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00029
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.81083 2.11504 2.20093 2.20105 2.20257
1 1 Cl 1S 0.00000 -0.00302 0.00000 -0.00040 0.00000
2 2S 0.00000 0.06166 0.00000 0.00059 0.00000
3 3S 0.00000 0.10088 0.00000 -0.00420 0.00000
4 4S 0.00000 0.16686 0.00000 0.00453 0.00000
5 5S 0.00000 -2.23555 0.00000 -0.05011 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.05460
7 6PY 0.08479 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.07796 0.00000 -0.00359 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.14906
10 7PY 0.04191 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.96423 0.00000 0.02240 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.16304
13 8PY -0.19068 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.05043 0.00000 0.00563 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.03346
16 9PY -0.21019 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 1.16529 0.00000 0.02888 0.00000
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20 10D-1 0.04273 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.03463 0.00000 1.20934 0.00000
22 10D-2 0.00000 0.00000 1.20986 0.00000 0.00000
23 11D 0 0.00000 -1.65013 0.00000 -0.04315 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.90867
25 11D-1 0.42396 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.02433 0.00000 -0.87249 0.00000
27 11D-2 0.00000 0.00000 -0.87285 0.00000 0.00000
28 12F 0 0.00000 -0.11420 0.00000 -0.00320 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.26950
30 12F-1 0.36292 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00513 0.00000 -0.18679 0.00000
32 12F-2 0.00000 0.00000 -0.18682 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00546
34 12F-3 -0.00076 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.02039 0.00000 0.00086 0.00000
36 2S 0.00000 -0.69100 0.00000 -0.01636 0.00000
37 3S 0.00000 -0.28731 0.00000 -0.00783 0.00000
38 4S 0.00000 3.16652 0.00000 0.07816 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00000 0.04295
40 5PY -0.07820 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00000 -0.03165 0.00000 -0.00083 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00000 -0.04132
43 6PY -0.08502 0.00000 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.20939 0.00000 0.00449 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00000 -0.19109
46 7PY 0.32097 0.00000 0.00000 0.00000 0.00000
47 7PZ 0.00000 1.57967 0.00000 0.04071 0.00000
48 8D 0 0.00000 -0.00450 0.00000 -0.00002 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00842
50 8D-1 0.00151 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 -0.00243 0.00000 -0.00049 0.00000
52 8D-2 0.00000 0.00000 -0.00043 0.00000 0.00000
53 9D 0 0.00000 0.81311 0.00000 0.02359 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.06238
55 9D-1 0.88005 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00146 0.00000 0.10343 0.00000
57 9D-2 0.00000 0.00000 0.10338 0.00000 0.00000
58 10F 0 0.00000 0.04838 0.00000 0.00117 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 -0.05092
60 10F-1 0.00780 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 -0.00049 0.00000 0.00551 0.00000
62 10F-2 0.00000 0.00000 0.00552 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00028
64 10F-3 -0.00029 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 2.21125 2.36597 2.36597 2.40727 2.40849
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00105 0.00000
2 2S 0.00000 0.00000 0.00000 -0.01104 0.00000
3 3S 0.00000 0.00000 0.00000 0.00193 0.00000
4 4S 0.00000 0.00000 0.00000 0.00909 0.00000
5 5S 0.00000 0.00000 0.00000 0.06785 0.00000
6 6PX 0.00000 0.00634 0.00000 0.00000 0.00000
7 6PY 0.05459 0.00000 0.00612 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.04770 0.00000
9 7PX 0.00000 0.01698 0.00000 0.00000 0.00000
10 7PY 0.14468 0.00000 0.01647 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.08098 0.00000
12 8PX 0.00000 -0.01825 0.00000 0.00000 0.00000
13 8PY -0.16162 0.00000 -0.01766 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.13423 0.00000
15 9PX 0.00000 -0.00810 0.00000 0.00000 0.00000
16 9PY 0.03519 0.00000 -0.00786 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -0.07228 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.03620 0.00000
19 10D+1 0.00000 -0.00905 0.00000 0.00000 0.00000
20 10D-1 1.18529 0.00000 -0.00917 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.21050 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.21152
23 11D 0 0.00000 0.00000 0.00000 0.01428 0.00000
24 11D+1 0.00000 0.00860 0.00000 0.00000 0.00000
25 11D-1 -0.90968 0.00000 0.00869 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.18236 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.18349
28 12F 0 0.00000 0.00000 0.00000 -0.07590 0.00000
29 12F+1 0.00000 -0.00204 0.00000 0.00000 0.00000
30 12F-1 -0.26466 0.00000 -0.00188 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.95615 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.96271
33 12F+3 0.00000 0.99979 0.00000 0.00000 0.00000
34 12F-3 0.00566 0.00000 0.99979 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 0.00000 0.00336 0.00000
36 2S 0.00000 0.00000 0.00000 0.02562 0.00000
37 3S 0.00000 0.00000 0.00000 0.00432 0.00000
38 4S 0.00000 0.00000 0.00000 -0.10285 0.00000
39 5PX 0.00000 -0.00042 0.00000 0.00000 0.00000
40 5PY 0.04271 0.00000 -0.00048 0.00000 0.00000
41 5PZ 0.00000 0.00000 0.00000 -0.01620 0.00000
42 6PX 0.00000 0.00030 0.00000 0.00000 0.00000
43 6PY -0.04106 0.00000 0.00023 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.00000 0.00025 0.00000
45 7PX 0.00000 0.00324 0.00000 0.00000 0.00000
46 7PY -0.19103 0.00000 0.00316 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.00000 -0.04932 0.00000
48 8D 0 0.00000 0.00000 0.00000 0.00163 0.00000
49 8D+1 0.00000 -0.00012 0.00000 0.00000 0.00000
50 8D-1 0.00868 0.00000 -0.00012 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00941 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00940
53 9D 0 0.00000 0.00000 0.00000 -0.07743 0.00000
54 9D+1 0.00000 0.00144 0.00000 0.00000 0.00000
55 9D-1 0.06525 0.00000 0.00137 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.33247 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.33546
58 10F 0 0.00000 0.00000 0.00000 0.00649 0.00000
59 10F+1 0.00000 0.00023 0.00000 0.00000 0.00000
60 10F-1 -0.05039 0.00000 0.00024 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 -0.04347 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 -0.04363
63 10F+3 0.00000 0.00938 0.00000 0.00000 0.00000
64 10F-3 0.00027 0.00000 0.00938 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 2.45338 2.50987 2.51742 2.60291 2.84395
1 1 Cl 1S -0.00921 0.00000 0.00000 -0.01922 0.00000
2 2S 0.08220 0.00000 0.00000 0.14097 0.00000
3 3S -0.04189 0.00000 0.00000 -0.14790 0.00000
4 4S -0.07921 0.00000 0.00000 -0.18831 0.00000
5 5S -0.44200 0.00000 0.00000 -0.76426 0.00000
6 6PX 0.00000 0.60478 0.00000 0.00000 0.17441
7 6PY 0.00000 0.00000 0.60421 0.00000 0.00000
8 6PZ -0.40602 0.00000 0.00000 0.22408 0.00000
9 7PX 0.00000 1.89551 0.00000 0.00000 0.65749
10 7PY 0.00000 0.00000 1.89831 0.00000 0.00000
11 7PZ -0.76795 0.00000 0.00000 1.58950 0.00000
12 8PX 0.00000 -1.83124 0.00000 0.00000 -0.56839
13 8PY 0.00000 0.00000 -1.83156 0.00000 0.00000
14 8PZ 1.15927 0.00000 0.00000 -0.77179 0.00000
15 9PX 0.00000 -0.77357 0.00000 0.00000 0.06448
16 9PY 0.00000 0.00000 -0.77379 0.00000 0.00000
17 9PZ 0.56581 0.00000 0.00000 -0.20921 0.00000
18 10D 0 -0.28998 0.00000 0.00000 -0.81811 0.00000
19 10D+1 0.00000 -0.22054 0.00000 0.00000 0.40380
20 10D-1 0.00000 0.00000 -0.21732 0.00000 0.00000
21 10D+2 0.02161 0.00000 0.00000 -0.00007 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.08507 0.00000 0.00000 0.28662 0.00000
24 11D+1 0.00000 0.23056 0.00000 0.00000 -0.75113
25 11D-1 0.00000 0.00000 0.22817 0.00000 0.00000
26 11D+2 -0.02053 0.00000 0.00000 -0.00079 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.64207 0.00000 0.00000 -0.28737 0.00000
29 12F+1 0.00000 -0.27804 0.00000 0.00000 0.92001
30 12F-1 0.00000 0.00000 -0.27796 0.00000 0.00000
31 12F+2 0.11230 0.00000 0.00000 0.00168 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.01045 0.00000 0.00000 0.00090
34 12F-3 0.00000 0.00000 -0.01014 0.00000 0.00000
35 2 O 1S -0.02088 0.00000 0.00000 -0.00696 0.00000
36 2S -0.15802 0.00000 0.00000 -0.55349 0.00000
37 3S -0.03608 0.00000 0.00000 -0.17474 0.00000
38 4S 0.70628 0.00000 0.00000 1.25779 0.00000
39 5PX 0.00000 -0.01898 0.00000 0.00000 -0.18388
40 5PY 0.00000 0.00000 -0.01869 0.00000 0.00000
41 5PZ 0.13854 0.00000 0.00000 0.12144 0.00000
42 6PX 0.00000 -0.00564 0.00000 0.00000 0.13296
43 6PY 0.00000 0.00000 -0.00598 0.00000 0.00000
44 6PZ -0.01943 0.00000 0.00000 -0.26185 0.00000
45 7PX 0.00000 0.15695 0.00000 0.00000 -0.51994
46 7PY 0.00000 0.00000 0.15617 0.00000 0.00000
47 7PZ 0.34498 0.00000 0.00000 1.06740 0.00000
48 8D 0 -0.01273 0.00000 0.00000 0.01175 0.00000
49 8D+1 0.00000 -0.00255 0.00000 0.00000 0.00006
50 8D-1 0.00000 0.00000 -0.00251 0.00000 0.00000
51 8D+2 0.00079 0.00000 0.00000 -0.00218 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.63239 0.00000 0.00000 0.86865 0.00000
54 9D+1 0.00000 0.03627 0.00000 0.00000 -0.82558
55 9D-1 0.00000 0.00000 0.03516 0.00000 0.00000
56 9D+2 0.04364 0.00000 0.00000 0.00610 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 -0.05288 0.00000 0.00000 -0.02749 0.00000
59 10F+1 0.00000 -0.00085 0.00000 0.00000 0.05920
60 10F-1 0.00000 0.00000 -0.00086 0.00000 0.00000
61 10F+2 -0.00404 0.00000 0.00000 0.00062 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 -0.00007 0.00000 0.00000 -0.00064
64 10F-3 0.00000 0.00000 -0.00006 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 2.86569 3.12443 4.03646 4.10458 4.36362
1 1 Cl 1S 0.00000 0.00336 0.00000 0.00000 0.01236
2 2S 0.00000 0.28298 0.00000 0.00000 2.10532
3 3S 0.00000 0.48689 0.00000 0.00000 2.81096
4 4S 0.00000 -0.11319 0.00000 0.00000 -2.79399
5 5S 0.00000 -2.34526 0.00000 0.00000 -2.01035
6 6PX 0.00000 0.00000 -0.04097 0.00000 0.00000
7 6PY 0.17257 0.00000 0.00000 -0.04167 0.00000
8 6PZ 0.00000 0.45729 0.00000 0.00000 0.07296
9 7PX 0.00000 0.00000 -0.19750 0.00000 0.00000
10 7PY 0.65710 0.00000 0.00000 -0.19580 0.00000
11 7PZ 0.00000 2.57169 0.00000 0.00000 0.71704
12 8PX 0.00000 0.00000 0.15010 0.00000 0.00000
13 8PY -0.56474 0.00000 0.00000 0.15076 0.00000
14 8PZ 0.00000 -1.58753 0.00000 0.00000 -0.34434
15 9PX 0.00000 0.00000 0.15987 0.00000 0.00000
16 9PY 0.06728 0.00000 0.00000 0.16098 0.00000
17 9PZ 0.00000 0.56592 0.00000 0.00000 0.43945
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20 10D-1 0.40087 0.00000 0.00000 -0.01672 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -1.46047 0.00000 0.00000 -0.67104
24 11D+1 0.00000 0.00000 0.07029 0.00000 0.00000
25 11D-1 -0.75266 0.00000 0.00000 0.07151 0.00000
26 11D+2 0.00000 -0.00073 0.00000 0.00000 -0.00099
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.89299 0.00000 0.00000 0.32925
29 12F+1 0.00000 0.00000 -0.21382 0.00000 0.00000
30 12F-1 0.91901 0.00000 0.00000 -0.21492 0.00000
31 12F+2 0.00000 -0.00011 0.00000 0.00000 0.00115
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 -0.00031 0.00000 0.00000
34 12F-3 0.00088 0.00000 0.00000 -0.00031 0.00000
35 2 O 1S 0.00000 -0.04220 0.00000 0.00000 0.01768
36 2S 0.00000 -0.12361 0.00000 0.00000 -0.03634
37 3S 0.00000 -0.10066 0.00000 0.00000 -0.10126
38 4S 0.00000 2.57868 0.00000 0.00000 1.17393
39 5PX 0.00000 0.00000 -1.22100 0.00000 0.00000
40 5PY -0.18422 0.00000 0.00000 -1.22118 0.00000
41 5PZ 0.00000 0.44187 0.00000 0.00000 -0.77115
42 6PX 0.00000 0.00000 1.46779 0.00000 0.00000
43 6PY 0.13211 0.00000 0.00000 1.46928 0.00000
44 6PZ 0.00000 0.32175 0.00000 0.00000 1.16410
45 7PX 0.00000 0.00000 -0.59559 0.00000 0.00000
46 7PY -0.52370 0.00000 0.00000 -0.59792 0.00000
47 7PZ 0.00000 1.44635 0.00000 0.00000 0.07693
48 8D 0 0.00000 -0.07479 0.00000 0.00000 -0.01767
49 8D+1 0.00000 0.00000 -0.00354 0.00000 0.00000
50 8D-1 0.00037 0.00000 0.00000 -0.00320 0.00000
51 8D+2 0.00000 0.00056 0.00000 0.00000 0.00001
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.74313 0.00000 0.00000 0.16960
54 9D+1 0.00000 0.00000 0.09113 0.00000 0.00000
55 9D-1 -0.83225 0.00000 0.00000 0.09195 0.00000
56 9D+2 0.00000 0.00004 0.00000 0.00000 0.00009
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00880 0.00000 0.00000
64 10F-3 -0.00062 0.00000 0.00000 0.00910 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 5.18399 5.46785 5.46798 5.50429 5.50597
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6 6PX 0.00000 0.00169 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00175 0.00000 0.00000
8 6PZ 0.20001 0.00000 0.00000 0.00000 -0.01510
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10 7PY 0.00000 0.00000 0.01226 0.00000 0.00000
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13 8PY 0.00000 0.00000 -0.00745 0.00000 0.00000
14 8PZ -0.80209 0.00000 0.00000 0.00000 0.06604
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17 9PZ 0.37550 0.00000 0.00000 0.00000 -0.03738
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26 11D+2 -0.00504 0.00000 0.00000 0.00000 -0.07150
27 11D-2 0.00000 0.00000 0.00000 -0.07172 0.00000
28 12F 0 0.44726 0.00000 0.00000 0.00000 -0.04638
29 12F+1 0.00000 0.01800 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.01579 0.00000 0.00000
31 12F+2 0.00885 0.00000 0.00000 0.00000 0.12417
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34 12F-3 0.00000 0.00000 -0.01990 0.00000 0.00000
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36 2S -0.29477 0.00000 0.00000 0.00000 0.03311
37 3S 0.09443 0.00000 0.00000 0.00000 -0.01116
38 4S 1.75745 0.00000 0.00000 0.00000 -0.17176
39 5PX 0.00000 0.01173 0.00000 0.00000 0.00000
40 5PY 0.00000 0.00000 0.01263 0.00000 0.00000
41 5PZ -0.73159 0.00000 0.00000 0.00000 0.06697
42 6PX 0.00000 -0.02273 0.00000 0.00000 0.00000
43 6PY 0.00000 0.00000 -0.02043 0.00000 0.00000
44 6PZ 1.40169 0.00000 0.00000 0.00000 -0.13285
45 7PX 0.00000 0.00030 0.00000 0.00000 0.00000
46 7PY 0.00000 0.00000 0.00203 0.00000 0.00000
47 7PZ 0.53810 0.00000 0.00000 0.00000 -0.05335
48 8D 0 -0.00883 0.00000 0.00000 0.00000 -0.00973
49 8D+1 0.00000 -0.01151 0.00000 0.00000 0.00000
50 8D-1 0.00000 0.00000 -0.00957 0.00000 0.00000
51 8D+2 0.00342 0.00000 0.00000 0.00000 0.05826
52 8D-2 0.00000 0.00000 0.00000 0.05818 0.00000
53 9D 0 0.62642 0.00000 0.00000 0.00000 -0.05652
54 9D+1 0.00000 -0.00545 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.00000 -0.00495 0.00000 0.00000
56 9D+2 0.00010 0.00000 0.00000 0.00000 -0.01347
57 9D-2 0.00000 0.00000 0.00000 -0.01332 0.00000
58 10F 0 -0.52342 0.00000 0.00000 0.00000 0.01263
59 10F+1 0.00000 -0.05046 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 -0.04316 0.00000 0.00000
61 10F+2 0.06664 0.00000 0.00000 0.00000 0.99957
62 10F-2 0.00000 0.00000 0.00000 1.00218 0.00000
63 10F+3 0.00000 0.99866 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.99902 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 5.68759 5.73714 5.99070 6.61273 6.61391
1 1 Cl 1S 0.00000 0.00000 -0.01675 -0.00078 0.00000
2 2S 0.00000 0.00000 -0.87184 -0.02691 0.00000
3 3S 0.00000 0.00000 -1.25575 -0.04335 0.00000
4 4S 0.00000 0.00000 1.42356 0.04531 0.00000
5 5S 0.00000 0.00000 -0.70787 -0.04662 0.00000
6 6PX -0.02938 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.02929 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.08034 0.00285 0.00000
9 7PX -0.22547 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.22351 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.32079 0.06054 0.00000
12 8PX 0.13064 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.12977 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.45861 -0.01622 0.00000
15 9PX 0.03217 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.03167 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.36179 0.01971 0.00000
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20 10D-1 0.00000 0.01367 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02841
23 11D 0 0.00000 0.00000 -0.76153 -0.03163 0.00000
24 11D+1 0.17770 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.17700 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00273 0.06730 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.06733
28 12F 0 0.00000 0.00000 0.53494 0.01524 0.00000
29 12F+1 -0.29508 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 -0.29306 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00418 -0.06746 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.06751
33 12F+3 -0.00102 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.00087 0.00000 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 -0.17716 -0.00507 0.00000
36 2S 0.00000 0.00000 -0.48443 -0.02850 0.00000
37 3S 0.00000 0.00000 0.21821 0.00160 0.00000
38 4S 0.00000 0.00000 1.71803 0.09489 0.00000
39 5PX -0.07642 0.00000 0.00000 0.00000 0.00000
40 5PY 0.00000 -0.07359 0.00000 0.00000 0.00000
41 5PZ 0.00000 0.00000 -0.53546 -0.01594 0.00000
42 6PX 0.10583 0.00000 0.00000 0.00000 0.00000
43 6PY 0.00000 0.09804 0.00000 0.00000 0.00000
44 6PZ 0.00000 0.00000 1.08800 0.03304 0.00000
45 7PX 0.08818 0.00000 0.00000 0.00000 0.00000
46 7PY 0.00000 0.09003 0.00000 0.00000 0.00000
47 7PZ 0.00000 0.00000 0.61000 0.04296 0.00000
48 8D 0 0.00000 0.00000 0.47689 -0.02135 0.00000
49 8D+1 0.26959 0.00000 0.00000 0.00000 0.00000
50 8D-1 0.00000 0.26964 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 -0.01287 1.16486 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 1.16527
53 9D 0 0.00000 0.00000 0.40784 0.04131 0.00000
54 9D+1 0.05206 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.05118 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00774 -0.60028 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 -0.60047
58 10F 0 0.00000 0.00000 0.80459 0.02096 0.00000
59 10F+1 0.99209 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.99275 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.02742 -0.05619 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 -0.05641
63 10F+3 0.05081 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.04344 0.00000 0.00000 0.00000
61 62 63 64
V V V V
Eigenvalues -- 6.90095 6.96063 7.38487 8.73341
1 1 Cl 1S 0.00000 0.00000 -0.02612 -0.00998
2 2S 0.00000 0.00000 -0.77008 -0.36140
3 3S 0.00000 0.00000 -1.32045 -0.59930
4 4S 0.00000 0.00000 1.25114 0.44611
5 5S 0.00000 0.00000 -0.97226 1.39672
6 6PX 0.02476 0.00000 0.00000 0.00000
7 6PY 0.00000 0.02466 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.07521 0.01338
9 7PX 0.23177 0.00000 0.00000 0.00000
10 7PY 0.00000 0.23113 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.68847 -0.11891
12 8PX -0.11807 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.11764 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.43760 -0.09542
15 9PX 0.07640 0.00000 0.00000 0.00000
16 9PY 0.00000 0.07626 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.33076 -0.73954
18 10D 0 0.00000 0.00000 -0.20994 -0.04156
19 10D+1 0.03762 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.03730 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00069 -0.00022
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.81311 0.16165
24 11D+1 -0.33043 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.32969 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00166 0.00056
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.42355 0.20040
29 12F+1 0.25172 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.25096 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00179 -0.00047
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00007 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00007 0.00000 0.00000
35 2 O 1S 0.00000 0.00000 0.10380 1.28438
36 2S 0.00000 0.00000 0.01010 3.47492
37 3S 0.00000 0.00000 -0.41440 -2.46963
38 4S 0.00000 0.00000 1.87924 -2.76986
39 5PX 0.01832 0.00000 0.00000 0.00000
40 5PY 0.00000 0.01803 0.00000 0.00000
41 5PZ 0.00000 0.00000 -0.39524 -0.10871
42 6PX -0.02106 0.00000 0.00000 0.00000
43 6PY 0.00000 -0.01970 0.00000 0.00000
44 6PZ 0.00000 0.00000 0.87583 0.32568
45 7PX -0.22707 0.00000 0.00000 0.00000
46 7PY 0.00000 -0.22700 0.00000 0.00000
47 7PZ 0.00000 0.00000 1.06715 -0.94222
48 8D 0 0.00000 0.00000 -1.12656 0.24557
49 8D+1 1.16996 0.00000 0.00000 0.00000
50 8D-1 0.00000 1.16996 0.00000 0.00000
51 8D+2 0.00000 0.00000 -0.02700 0.00499
52 8D-2 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 1.40470 -0.26239
54 9D+1 -0.83609 0.00000 0.00000 0.00000
55 9D-1 0.00000 -0.83595 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.01410 -0.00403
57 9D-2 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.48486 0.01251
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60 10F-1 0.00000 -0.29669 0.00000 0.00000
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62 10F-2 0.00000 0.00000 0.00000 0.00000
63 10F+3 -0.00189 0.00000 0.00000 0.00000
64 10F-3 0.00000 -0.00183 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08526
2 2S -0.29957 1.05514
3 3S 0.05438 -0.19881 0.38391
4 4S -0.01637 0.05419 0.04532 0.01200
5 5S 0.03283 -0.12344 0.24199 0.03171 0.18144
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00306 0.01502 -0.01802 -0.00700 -0.04098
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00555 -0.02672 0.03851 0.01054 0.08764
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00341 -0.01494 0.01950 0.00483 0.04202
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00270 -0.01147 0.01874 0.00367 0.02767
18 10D 0 -0.00042 0.00235 -0.00074 -0.00088 -0.00947
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00002 0.00006 0.00008 0.00001 -0.00005
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00009 -0.00031 0.00060 0.00004 0.00006
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00019 0.00036 -0.00133 0.00015 0.00229
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00063 -0.00189 0.00763 0.00107 0.00829
36 2S -0.00175 0.00653 -0.01827 -0.00454 -0.02322
37 3S -0.00077 0.00276 -0.00766 -0.00146 -0.00638
38 4S -0.00589 0.02030 -0.04653 -0.00596 -0.02461
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40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PZ 0.00314 -0.00733 0.02760 -0.00049 -0.02568
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43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PZ 0.00405 -0.00944 0.03670 -0.00066 -0.03429
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46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PZ -0.00027 0.00449 0.00303 -0.00283 -0.03505
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54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00006 -0.00022 0.00050 0.00007 0.00036
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00003 -0.00009 0.00028 0.00001 -0.00012
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.01723
7 6PY 0.00000 1.01876
8 6PZ 0.00000 0.00000 0.98001
9 7PX -0.15600 0.00000 0.00000 0.32874
10 7PY 0.00000 -0.15776 0.00000 0.00000 0.33233
11 7PZ 0.00000 0.00000 -0.07867 0.00000 0.00000
12 8PX -0.01383 0.00000 0.00000 0.15073 0.00000
13 8PY 0.00000 -0.01605 0.00000 0.00000 0.15409
14 8PZ 0.00000 0.00000 0.02608 0.00000 0.00000
15 9PX -0.08983 0.00000 0.00000 0.19927 0.00000
16 9PY 0.00000 -0.09094 0.00000 0.00000 0.20115
17 9PZ 0.00000 0.00000 -0.01720 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00881 0.00000 0.00000
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47 7PZ 0.00000 0.00000 0.03868 0.00000 0.00000
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51 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
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62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00033 0.00000 0.00000 -0.00079 0.00000
64 10F-3 0.00000 0.00005 0.00000 0.00000 -0.00013
11 12 13 14 15
11 7PZ 0.14341
12 8PX 0.00000 0.07264
13 8PY 0.00000 0.00000 0.07490
14 8PZ 0.06656 0.00000 0.00000 0.03511
15 9PX 0.00000 0.09164 0.00000 0.00000 0.12284
16 9PY 0.00000 0.00000 0.09353 0.00000 0.00000
17 9PZ 0.03709 0.00000 0.00000 0.01737 0.00000
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52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 4S 0.21091 0.06045 0.15353
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52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00111
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41 5PZ 0.07320
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64 10F-3 0.00000 0.00000 0.00142 0.00000 0.00000
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50 8D-1 0.00125 0.00000 0.00000 0.00000 0.00003
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 9D+2 0.00000 0.00011 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-1 0.00181 0.00000 0.00000 0.00000 0.00003
61 10F+2 0.00000 0.00043 0.00002 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00002 0.00000
64 10F-3 0.00106 0.00000 0.00000 0.00000 0.00001
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53 9D 0 -0.00001 0.00000 0.00135
54 9D+1 0.00000 0.00000 0.00000 0.00069
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00063
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64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00007
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56 9D+2 0.00001
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58 10F 0 0.00000 0.00000 0.00006
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64 10F-3 0.00000 0.00000 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08526
2 2S -0.29957 1.05514
3 3S 0.05438 -0.19881 0.38391
4 4S -0.01637 0.05419 0.04532 0.01200
5 5S 0.03283 -0.12344 0.24199 0.03171 0.18144
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00306 0.01502 -0.01802 -0.00700 -0.04098
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00555 -0.02672 0.03851 0.01054 0.08764
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00341 -0.01494 0.01950 0.00483 0.04202
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00270 -0.01147 0.01874 0.00367 0.02767
18 10D 0 -0.00042 0.00235 -0.00074 -0.00088 -0.00947
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23 11D 0 -0.00017 0.00154 -0.00299 -0.00121 -0.01002
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00009 -0.00031 0.00060 0.00004 0.00006
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 0.00063 -0.00189 0.00763 0.00107 0.00829
36 2S -0.00175 0.00653 -0.01827 -0.00454 -0.02322
37 3S -0.00077 0.00276 -0.00766 -0.00146 -0.00638
38 4S -0.00589 0.02030 -0.04653 -0.00596 -0.02461
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53 9D 0 0.00077 -0.00234 0.00669 0.00027 -0.00175
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56 9D+2 0.00006 -0.00022 0.00050 0.00007 0.00036
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58 10F 0 0.00019 -0.00058 0.00134 0.00004 -0.00040
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00003 -0.00009 0.00028 0.00001 -0.00012
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63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.00980
7 6PY 0.00000 1.01876
8 6PZ 0.00000 0.00000 0.98001
9 7PX -0.13898 0.00000 0.00000 0.28970
10 7PY 0.00000 -0.15776 0.00000 0.00000 0.33233
11 7PZ 0.00000 0.00000 -0.07867 0.00000 0.00000
12 8PX -0.00601 0.00000 0.00000 0.13279 0.00000
13 8PY 0.00000 -0.01605 0.00000 0.00000 0.15409
14 8PZ 0.00000 0.00000 0.02608 0.00000 0.00000
15 9PX -0.07587 0.00000 0.00000 0.16725 0.00000
16 9PY 0.00000 -0.09094 0.00000 0.00000 0.20115
17 9PZ 0.00000 0.00000 -0.01720 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00881 0.00000 0.00000
19 10D+1 0.00214 0.00000 0.00000 -0.00630 0.00000
20 10D-1 0.00000 -0.00188 0.00000 0.00000 0.00261
21 10D+2 0.00000 0.00000 0.00010 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.01043 0.00000 0.00000
24 11D+1 0.00531 0.00000 0.00000 -0.01059 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00001
35 2 O 1S -0.00006 0.00000 -0.00267 0.00000 0.00000
36 2S 0.00016 0.00000 0.00818 0.00000 0.00000
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39 5PX 0.00000 0.00000 0.00000 -0.00163 0.00000
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44 6PZ 0.00020 0.00000 0.01508 0.00000 0.00000
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46 7PY 0.00000 0.00000 0.00000 0.00000 -0.01524
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50 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00014
51 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00083
56 9D+2 0.00000 0.00000 -0.00003 0.00000 0.00000
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34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00001
35 2 O 1S -0.00005 0.00000 0.00128 0.00000 0.00000
36 2S 0.00017 0.00000 -0.00443 0.00000 0.00000
37 3S 0.00002 0.00000 -0.00107 0.00000 0.00000
38 4S -0.00008 0.00000 -0.00158 0.00000 0.00000
39 5PX 0.00000 0.00000 0.00000 0.00096 0.00000
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00564
41 5PZ 0.00051 0.00000 -0.00429 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00130 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00723
44 6PZ 0.00069 0.00000 -0.00581 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00062 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00501
47 7PZ 0.00041 0.00000 -0.00356 0.00000 0.00000
48 8D 0 0.00002 0.00000 -0.00018 0.00000 0.00000
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50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00009
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00008 0.00000 -0.00066 0.00000 0.00000
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55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00042
56 9D+2 0.00000 0.00000 0.00002 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00002 0.00000 -0.00015 0.00000 0.00000
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60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00010
61 10F+2 0.00000 0.00000 -0.00003 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000
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31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 O 1S -0.00003 0.00000 0.00000 0.00000 1.00286
36 2S 0.00006 0.00000 0.00000 0.00000 -0.12950
37 3S 0.00003 0.00000 0.00000 0.00000 0.00785
38 4S 0.00016 0.00000 0.00000 0.00000 -0.08083
39 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
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44 6PZ -0.00039 0.00000 0.00000 0.00000 0.01058
45 7PX 0.00000 0.00000 0.00007 0.00000 0.00000
46 7PY 0.00000 0.00000 0.00000 -0.00006 0.00000
47 7PZ -0.00022 0.00000 0.00000 0.00000 0.01203
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50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00007
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 -0.00004 0.00000 0.00000 0.00000 -0.00093
54 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000
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56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00033
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2S 0.30730
37 3S 0.08604 0.02627
38 4S 0.21091 0.06045 0.15353
39 5PX 0.00000 0.00000 0.00000 0.00687
40 5PY 0.00000 0.00000 0.00000 0.00000 0.14241
41 5PZ -0.02957 -0.01117 -0.04232 0.00000 0.00000
42 6PX 0.00000 0.00000 0.00000 0.00929 0.00000
43 6PY 0.00000 0.00000 0.00000 0.00000 0.18142
44 6PZ -0.02995 -0.01239 -0.04983 0.00000 0.00000
45 7PX 0.00000 0.00000 0.00000 0.00441 0.00000
46 7PY 0.00000 0.00000 0.00000 0.00000 0.13687
47 7PZ -0.02891 -0.01050 -0.03697 0.00000 0.00000
48 8D 0 0.00006 -0.00010 -0.00089 0.00000 0.00000
49 8D+1 0.00000 0.00000 0.00000 0.00037 0.00000
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00150
51 8D+2 -0.00020 -0.00006 -0.00013 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00137 -0.00005 -0.00230 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00166 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00827
56 9D+2 -0.00120 -0.00035 -0.00086 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00097 0.00018 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00030 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00202
61 10F+2 -0.00023 -0.00009 -0.00032 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00006 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00111
41 42 43 44 45
41 5PZ 0.07320
42 6PX 0.00000 0.01256
43 6PY 0.00000 0.00000 0.23116
44 6PZ 0.09615 0.00000 0.00000 0.12657
45 7PX 0.00000 0.00596 0.00000 0.00000 0.00283
46 7PY 0.00000 0.00000 0.17404 0.00000 0.00000
47 7PZ 0.06200 0.00000 0.00000 0.08129 0.00000
48 8D 0 0.00267 0.00000 0.00000 0.00354 0.00000
49 8D+1 0.00000 0.00050 0.00000 0.00000 0.00024
50 8D-1 0.00000 0.00000 0.00193 0.00000 0.00000
51 8D+2 -0.00001 0.00000 0.00000 -0.00002 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00949 0.00000 0.00000 0.01264 0.00000
54 9D+1 0.00000 0.00224 0.00000 0.00000 0.00106
55 9D-1 0.00000 0.00000 0.01061 0.00000 0.00000
56 9D+2 0.00014 0.00000 0.00000 0.00016 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00187 0.00000 0.00000 0.00251 0.00000
59 10F+1 0.00000 0.00040 0.00000 0.00000 0.00019
60 10F-1 0.00000 0.00000 0.00259 0.00000 0.00000
61 10F+2 0.00051 0.00000 0.00000 0.00067 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00009 0.00000 0.00000 0.00004
64 10F-3 0.00000 0.00000 0.00142 0.00000 0.00000
46 47 48 49 50
46 7PY 0.13432
47 7PZ 0.00000 0.05369
48 8D 0 0.00000 0.00217 0.00011
49 8D+1 0.00000 0.00000 0.00000 0.00002
50 8D-1 0.00125 0.00000 0.00000 0.00000 0.00003
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00780 0.00038 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00009 0.00000
55 9D-1 0.00731 0.00000 0.00000 0.00000 0.00013
56 9D+2 0.00000 0.00011 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00152 0.00008 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
60 10F-1 0.00181 0.00000 0.00000 0.00000 0.00003
61 10F+2 0.00000 0.00043 0.00002 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00106 0.00000 0.00000 0.00000 0.00001
51 52 53 54 55
51 8D+2 0.00000
52 8D-2 0.00000 0.00000
53 9D 0 -0.00001 0.00000 0.00135
54 9D+1 0.00000 0.00000 0.00000 0.00040
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00063
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00028 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00007 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00015
61 10F+2 0.00000 0.00000 0.00007 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00002 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00007
56 57 58 59 60
56 9D+2 0.00001
57 9D-2 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00006
59 10F+1 0.00000 0.00000 0.00000 0.00001
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003
61 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002
61 62 63 64
61 10F+2 0.00000
62 10F-2 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17053
2 2S -0.16387 2.11028
3 3S -0.00443 -0.06024 0.76781
4 4S -0.00475 0.08045 0.06263 0.02400
5 5S 0.00258 -0.06526 0.41386 0.03709 0.36289
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 7PY 0.26864
47 7PZ 0.00000 0.10738
48 8D 0 0.00000 0.00000 0.00021
49 8D+1 0.00000 0.00000 0.00000 0.00005
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00006
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00039 0.00000 0.00000
54 9D+1 0.00000 0.00000 0.00000 0.00012 0.00000
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00013
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 8D+2 0.00000
52 8D-2 0.00000 0.00000
53 9D 0 0.00000 0.00000 0.00270
54 9D+1 0.00000 0.00000 0.00000 0.00109
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00126
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 9D+2 0.00001
57 9D-2 0.00000 0.00000
58 10F 0 0.00000 0.00000 0.00012
59 10F+1 0.00000 0.00000 0.00000 0.00003
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64
61 10F+2 0.00001
62 10F-2 0.00000 0.00000
63 10F+3 0.00000 0.00000 0.00004
64 10F-3 0.00000 0.00000 0.00000 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.90401 0.95201 0.95201 0.00000
3 3S 1.17317 0.58658 0.58658 0.00000
4 4S 0.19588 0.09794 0.09794 0.00000
5 5S 0.66796 0.33398 0.33398 0.00000
6 6PX 1.96275 0.98185 0.98090 0.00094
7 6PY 1.96432 0.98216 0.98216 0.00000
8 6PZ 1.95200 0.97600 0.97600 0.00000
9 7PX 1.04650 0.54557 0.50093 0.04463
10 7PY 1.09767 0.54883 0.54883 0.00000
11 7PZ 0.58122 0.29061 0.29061 0.00000
12 8PX 0.39192 0.20525 0.18667 0.01858
13 8PY 0.41756 0.20878 0.20878 0.00000
14 8PZ 0.24084 0.12042 0.12042 0.00000
15 9PX 0.51444 0.26410 0.25034 0.01376
16 9PY 0.52356 0.26178 0.26178 0.00000
17 9PZ 0.08766 0.04383 0.04383 0.00000
18 10D 0 0.02003 0.01002 0.01002 0.00000
19 10D+1 0.00357 0.00312 0.00045 0.00267
20 10D-1 0.00757 0.00378 0.00378 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.03069 0.01534 0.01534 0.00000
24 11D+1 0.01284 0.01111 0.00172 0.00939
25 11D-1 0.02905 0.01453 0.01453 0.00000
26 11D+2 0.00001 0.00001 0.00001 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00670 0.00335 0.00335 0.00000
29 12F+1 0.00282 0.00228 0.00055 0.00173
30 12F-1 0.00499 0.00249 0.00249 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
35 2 O 1S 1.96359 0.98180 0.98180 0.00000
36 2S 1.06829 0.53415 0.53415 0.00000
37 3S 0.25240 0.12620 0.12620 0.00000
38 4S 0.63438 0.31719 0.31719 0.00000
39 5PX 0.30759 0.29225 0.01534 0.27691
40 5PY 0.55763 0.27881 0.27881 0.00000
41 5PZ 0.31164 0.15582 0.15582 0.00000
42 6PX 0.50606 0.47137 0.03469 0.43668
43 6PY 0.90151 0.45076 0.45076 0.00000
44 6PZ 0.59755 0.29877 0.29877 0.00000
45 7PX 0.24335 0.21927 0.02408 0.19520
46 7PY 0.48990 0.24495 0.24495 0.00000
47 7PZ 0.29439 0.14720 0.14720 0.00000
48 8D 0 0.00137 0.00069 0.00069 0.00000
49 8D+1 0.00037 0.00019 0.00018 0.00002
50 8D-1 0.00038 0.00019 0.00019 0.00000
51 8D+2 0.00000 0.00000 0.00000 0.00000
52 8D-2 0.00000 0.00000 0.00000 0.00000
53 9D 0 0.01533 0.00766 0.00766 0.00000
54 9D+1 0.00740 0.00343 0.00397 -0.00054
55 9D-1 0.00552 0.00276 0.00276 0.00000
56 9D+2 0.00001 0.00001 0.00001 0.00000
57 9D-2 0.00000 0.00000 0.00000 0.00000
58 10F 0 0.00086 0.00043 0.00043 0.00000
59 10F+1 0.00036 0.00017 0.00018 -0.00001
60 10F-1 0.00033 0.00017 0.00017 0.00000
61 10F+2 0.00001 0.00000 0.00000 0.00000
62 10F-2 0.00000 0.00000 0.00000 0.00000
63 10F+3 0.00004 0.00004 0.00000 0.00004
64 10F-3 0.00002 0.00001 0.00001 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.736614 0.103115
2 O 0.103115 8.057156
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.150773 -0.059066
2 O -0.059066 0.967358
Mulliken charges and spin densities:
1 2
1 Cl 0.160271 0.091707
2 O -0.160271 0.908293
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.160271 0.091707
2 O -0.160271 0.908293
Electronic spatial extent (au): <R**2>= 88.0472
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.7869 Tot= 0.7869
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.0289 YY= -18.1592 ZZ= -16.9620
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3545 YY= -0.7758 ZZ= 0.4214
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8361 XYY= 0.0000
XXY= 0.0000 XXZ= -1.5553 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.8093 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.6532 YYYY= -18.0426 ZZZZ= -66.7743 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.7826 XXZZ= -13.9627 YYZZ= -15.6429
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.518827533427D+01 E-N=-1.362080147735D+03 KE= 5.342842952382D+02
Symmetry A1 KE= 4.347760027505D+02
Symmetry A2 KE= 3.346689512839D-36
Symmetry B1 KE= 4.847122839250D+01
Symmetry B2 KE= 5.103706409513D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.913174 137.135892
2 O -20.697981 29.211904
3 O -10.634123 21.794939
4 O -8.101145 20.609575
5 O -8.100290 20.670001
6 O -8.097523 20.662057
7 O -1.466362 2.801826
8 O -1.062706 3.292425
9 O -0.728985 2.241223
10 O -0.663403 2.541439
11 O -0.657035 2.216688
12 O -0.480356 2.607308
13 O -0.456168 2.713737
14 V 0.120684 2.126771
15 V 0.464033 1.339902
16 V 0.471039 1.336953
17 V 0.481000 2.122443
18 V 0.573402 2.432882
19 V 0.615007 1.380036
20 V 0.615188 1.385027
21 V 0.636303 1.778609
22 V 0.659292 1.809930
23 V 0.663309 1.442596
24 V 0.792380 1.544175
25 V 0.821505 1.612492
26 V 1.045207 2.827060
27 V 1.363230 2.733843
28 V 1.626125 2.279866
29 V 1.626386 2.280963
30 V 1.778995 2.703296
31 V 1.810834 2.705600
32 V 2.115039 3.856687
33 V 2.200926 4.115169
34 V 2.201050 4.115059
35 V 2.202567 4.122838
36 V 2.211247 4.125217
37 V 2.365969 3.177319
38 V 2.365970 3.177281
39 V 2.407269 3.309255
40 V 2.408493 3.272119
41 V 2.453380 5.873080
42 V 2.509869 8.100510
43 V 2.517419 8.085116
44 V 2.602907 4.640982
45 V 2.843947 4.267301
46 V 2.865685 4.255743
47 V 3.124435 7.316872
48 V 4.036458 9.348756
49 V 4.104577 9.349420
50 V 4.363618 12.328708
51 V 5.183989 10.009386
52 V 5.467848 6.428433
53 V 5.467980 6.428390
54 V 5.504286 6.499540
55 V 5.505972 6.523093
56 V 5.687595 6.920902
57 V 5.737135 6.920012
58 V 5.990697 9.170777
59 V 6.612727 9.307219
60 V 6.613908 9.306710
61 V 6.900948 9.493361
62 V 6.960633 9.493198
63 V 7.384870 10.527386
64 V 8.733406 26.634309
Total kinetic energy from orbitals= 5.369980322814D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
2 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.556181 -0.316882 -0.239299
2 Atom 3.728938 -1.869292 -1.859646
--------------------------------------------------------
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 -0.3169 -16.585 -5.918 -5.532 0.0000 1.0000 0.0000
1 Cl(35) Bbb -0.2393 -12.524 -4.469 -4.178 0.0000 0.0000 1.0000
Bcc 0.5562 29.109 10.387 9.710 1.0000 0.0000 0.0000
Baa -1.8693 135.261 48.264 45.118 0.0000 1.0000 0.0000
2 O(17) Bbb -1.8596 134.563 48.015 44.885 0.0000 0.0000 1.0000
Bcc 3.7289 -269.823 -96.280 -90.003 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 01:03:45 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\Cl1O1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\\
Version=ES64L-G09RevD.01\HF=-534.2964875\MP2=-534.687195\MP3=-534.7090
205\PUHF=-534.2964875\PMP2-0=-534.687195\MP4SDQ=-534.7142108\CCSD=-534
.7170799\CCSD(T)=-534.7343303\RMSD=6.013e-09\PG=C*V [C*(O1Cl1)]\\@
THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE
FEELS HURT ALL OVER -- A. KITAIGORODSKI
Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds.
File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 01:03:45 2019.
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