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srDFT_G2/G09/Small_core/Molecules/avdz/ClO.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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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/43352/Gau-7230.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7231.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 15:34:15 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 Fri Apr 5 15:34:15 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 Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229
0.1938000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229
0.6080000000D-01 0.1000000000D+01
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.963081677229
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229
0.1620000000D+00 0.1000000000D+01
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229
0.4660000000D-01 0.1000000000D+01
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229
0.6000000000D+00 0.1000000000D+01
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229
0.1960000000D+00 0.1000000000D+01
Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -2.046548564111
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.046548564111
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.046548564111
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.046548564111
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.046548564111
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.046548564111
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.046548564111
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.046548564111
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -2.046548564111
0.3320000000D+00 0.1000000000D+01
There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 24 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 11 symmetry adapted basis functions of B1 symmetry.
There are 11 symmetry adapted basis functions of B2 symmetry.
50 basis functions, 124 primitive gaussians, 54 cartesian basis functions
13 alpha electrons 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 Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 50 RedAO= T EigKep= 7.09D-03 NBF= 24 4 11 11
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
Leave Link 302 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -533.805698905125
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA)
(SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG)
Leave Link 401 at Fri Apr 5 15:34:15 2019, MaxMem= 33554432 cpu: 0.1
(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=1702078.
IVT= 28092 IEndB= 28092 NGot= 33554432 MDV= 33088585
LenX= 33088585 LenY= 33085228
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -534.124647486295
DIIS: error= 4.37D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.124647486295 IErMin= 1 ErrMin= 4.37D-02
ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01
IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.276 Goal= None Shift= 0.000
GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.98D-03 MaxDP=2.12D-01 OVMax= 1.74D-01
Cycle 2 Pass 1 IDiag 1:
E= -534.166984080131 Delta-E= -0.042336593836 Rises=F Damp=T
DIIS: error= 2.19D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.166984080131 IErMin= 2 ErrMin= 2.19D-02
ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.52D-01
IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01
Coeff-Com: 0.590D-01 0.941D+00
Coeff-En: 0.828D-01 0.917D+00
Coeff: 0.642D-01 0.936D+00
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=3.15D-03 MaxDP=4.90D-02 DE=-4.23D-02 OVMax= 1.84D-01
Cycle 3 Pass 1 IDiag 1:
E= -534.233251488791 Delta-E= -0.066267408660 Rises=F Damp=F
DIIS: error= 8.23D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.233251488791 IErMin= 3 ErrMin= 8.23D-03
ErrMax= 8.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.83D-02
IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02
Coeff-Com: -0.770D-01 0.169D+00 0.908D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.707D-01 0.155D+00 0.915D+00
Gap= 0.240 Goal= None Shift= 0.000
RMSDP=2.41D-03 MaxDP=5.74D-02 DE=-6.63D-02 OVMax= 6.38D-02
Cycle 4 Pass 1 IDiag 1:
E= -534.245721547122 Delta-E= -0.012470058331 Rises=F Damp=F
DIIS: error= 7.67D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.245721547122 IErMin= 4 ErrMin= 7.67D-03
ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.27D-03
IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01
Coeff-Com: 0.887D-01-0.183D+00 0.247D+00 0.847D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.909D-02-0.187D-01 0.253D-01 0.984D+00
Gap= 0.248 Goal= None Shift= 0.000
RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-1.25D-02 OVMax= 4.56D-02
Cycle 5 Pass 1 IDiag 1:
E= -534.253349029624 Delta-E= -0.007627482502 Rises=F Damp=F
DIIS: error= 1.86D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.253349029624 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.27D-03
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.312D-01-0.594D-01 0.521D-01 0.400D+00 0.577D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.306D-01-0.583D-01 0.512D-01 0.392D+00 0.584D+00
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=1.09D-03 MaxDP=2.95D-02 DE=-7.63D-03 OVMax= 1.93D-02
Cycle 6 Pass 1 IDiag 1:
E= -534.256654019694 Delta-E= -0.003304990069 Rises=F Damp=F
DIIS: error= 5.25D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.256654019694 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.417D-01-0.776D-01 0.941D-01 0.226D+00 0.385D+00 0.331D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.409D-01-0.762D-01 0.924D-01 0.222D+00 0.378D+00 0.343D+00
Gap= 0.234 Goal= None Shift= 0.000
RMSDP=3.08D-04 MaxDP=6.41D-03 DE=-3.30D-03 OVMax= 4.49D-03
Cycle 7 Pass 1 IDiag 1:
E= -534.257853147336 Delta-E= -0.001199127642 Rises=F Damp=F
DIIS: error= 4.78D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.257853147336 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.334D-01-0.621D-01 0.172D+00 0.111D+00-0.979D-01-0.418D+01
Coeff-Com: 0.502D+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: 0.328D-01-0.609D-01 0.169D+00 0.109D+00-0.961D-01-0.410D+01
Coeff: 0.495D+01
Gap= 0.242 Goal= None Shift= 0.000
RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-1.20D-03 OVMax= 1.94D-02
Cycle 8 Pass 1 IDiag 1:
E= -534.261469467343 Delta-E= -0.003616320008 Rises=F Damp=F
DIIS: error= 2.43D-03 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.261469467343 IErMin= 5 ErrMin= 1.86D-03
ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
Coeff-Com: 0.894D-02-0.169D-01 0.519D-01 0.131D+00-0.902D-01-0.365D+01
Coeff-Com: 0.328D+01 0.128D+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: 0.877D-02-0.166D-01 0.510D-01 0.129D+00-0.885D-01-0.358D+01
Coeff: 0.322D+01 0.128D+01
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=1.23D-03 MaxDP=2.15D-02 DE=-3.62D-03 OVMax= 1.93D-02
Cycle 9 Pass 1 IDiag 1:
E= -534.262674808556 Delta-E= -0.001205341213 Rises=F Damp=F
DIIS: error= 2.74D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -534.262674808556 IErMin= 9 ErrMin= 2.74D-04
ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.05D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03
Coeff-Com: -0.666D-02 0.131D-01-0.132D-02 0.171D-01 0.961D-01 0.894D+00
Coeff-Com: -0.108D+01-0.205D-01 0.109D+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 0.100D+01
Coeff: -0.664D-02 0.131D-01-0.132D-02 0.170D-01 0.958D-01 0.892D+00
Coeff: -0.108D+01-0.205D-01 0.109D+01
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=2.90D-04 MaxDP=6.95D-03 DE=-1.21D-03 OVMax= 3.64D-03
Cycle 10 Pass 1 IDiag 1:
E= -534.262655372912 Delta-E= 0.000019435645 Rises=F Damp=F
DIIS: error= 2.36D-04 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 9 EnMin= -534.262674808556 IErMin=10 ErrMin= 2.36D-04
ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.95D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00
Coeff-Com: -0.255D+00-0.814D-01 0.400D+00 0.677D+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 0.000D+00 0.100D+01
Coeff: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00
Coeff: -0.255D+00-0.814D-01 0.400D+00 0.677D+00
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.63D-04 MaxDP=3.87D-03 DE= 1.94D-05 OVMax= 1.90D-03
Cycle 11 Pass 1 IDiag 1:
E= -534.262691407425 Delta-E= -0.000036034513 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.262691407425 IErMin=11 ErrMin= 1.03D-04
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.67D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
Coeff-Com: -0.245D-03 0.645D-03 0.196D-03-0.449D-02-0.532D-02 0.108D-01
Coeff-Com: 0.793D-02-0.620D-01-0.687D-01 0.234D-02 0.112D+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 0.000D+00 0.100D+01
Coeff: -0.245D-03 0.644D-03 0.196D-03-0.449D-02-0.531D-02 0.108D-01
Coeff: 0.792D-02-0.619D-01-0.686D-01 0.234D-02 0.112D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=4.93D-05 MaxDP=8.23D-04 DE=-3.60D-05 OVMax= 9.26D-04
Cycle 12 Pass 1 IDiag 1:
E= -534.262692584010 Delta-E= -0.000001176585 Rises=F Damp=F
DIIS: error= 2.78D-05 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.262692584010 IErMin=12 ErrMin= 2.78D-05
ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 4.19D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01
Coeff-Com: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00
Coeff: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01
Coeff: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.07D-05 MaxDP=2.40D-04 DE=-1.18D-06 OVMax= 1.18D-04
Cycle 13 Pass 1 IDiag 1:
E= -534.262692722941 Delta-E= -0.000000138932 Rises=F Damp=F
DIIS: error= 1.12D-05 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -534.262692722941 IErMin=13 ErrMin= 1.12D-05
ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 4.20D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02
Coeff-Com: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01
Coeff-Com: 0.994D+00
Coeff: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02
Coeff: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01
Coeff: 0.994D+00
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.03D-06 MaxDP=2.16D-05 DE=-1.39D-07 OVMax= 2.67D-05
Cycle 14 Pass 1 IDiag 1:
E= -534.262692726466 Delta-E= -0.000000003525 Rises=F Damp=F
DIIS: error= 4.64D-06 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -534.262692726466 IErMin=14 ErrMin= 4.64D-06
ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02
Coeff-Com: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00
Coeff-Com: -0.190D+00 0.129D+01
Coeff: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02
Coeff: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00
Coeff: -0.190D+00 0.129D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=8.98D-07 MaxDP=1.40D-05 DE=-3.52D-09 OVMax= 1.43D-05
Cycle 15 Pass 1 IDiag 1:
E= -534.262692728056 Delta-E= -0.000000001590 Rises=F Damp=F
DIIS: error= 9.71D-07 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -534.262692728056 IErMin=15 ErrMin= 9.71D-07
ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04
Coeff-Com: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01
Coeff-Com: 0.527D-01-0.463D+00 0.139D+01
Coeff: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04
Coeff: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01
Coeff: 0.527D-01-0.463D+00 0.139D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.61D-07 MaxDP=3.14D-06 DE=-1.59D-09 OVMax= 4.17D-06
Cycle 16 Pass 1 IDiag 1:
E= -534.262692728142 Delta-E= -0.000000000087 Rises=F Damp=F
DIIS: error= 3.74D-07 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -534.262692728142 IErMin=16 ErrMin= 3.74D-07
ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 4.28D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03
Coeff-Com: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02
Coeff-Com: 0.320D-01-0.160D+00 0.878D-01 0.104D+01
Coeff: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03
Coeff: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02
Coeff: 0.320D-01-0.160D+00 0.878D-01 0.104D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.34D-07 MaxDP=2.85D-06 DE=-8.66D-11 OVMax= 1.85D-06
Cycle 17 Pass 1 IDiag 1:
E= -534.262692728168 Delta-E= -0.000000000026 Rises=F Damp=F
DIIS: error= 6.35D-08 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=17 EnMin= -534.262692728168 IErMin=17 ErrMin= 6.35D-08
ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 8.37D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04
Coeff-Com: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02
Coeff-Com: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01
Coeff: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04
Coeff: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02
Coeff: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=2.85D-07 DE=-2.59D-11 OVMax= 2.35D-07
Cycle 18 Pass 1 IDiag 1:
E= -534.262692728168 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.34D-08 at cycle 18 NSaved= 18.
NSaved=18 IEnMin=17 EnMin= -534.262692728168 IErMin=18 ErrMin= 3.34D-08
ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.78D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15
Inversion failed. Reducing to 17 matrices.
Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-15
Inversion failed. Reducing to 16 matrices.
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15
Inversion failed. Reducing to 15 matrices.
Coeff-Com: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05
Coeff-Com: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02
Coeff-Com: -0.864D-01-0.161D+00 0.124D+01
Coeff: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.312D-05
Coeff: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02
Coeff: -0.864D-01-0.161D+00 0.124D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=1.43D-08 MaxDP=3.19D-07 DE= 2.27D-13 OVMax= 2.18D-07
Cycle 19 Pass 1 IDiag 1:
E= -534.262692728169 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.74D-09 at cycle 19 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -534.262692728169 IErMin=16 ErrMin= 1.74D-09
ErrMax= 1.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 5.73D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-16
Inversion failed. Reducing to 15 matrices.
Coeff-Com: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05
Coeff-Com: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01
Coeff-Com: -0.637D-01-0.885D-01 0.113D+01
Coeff: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05
Coeff: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01
Coeff: -0.637D-01-0.885D-01 0.113D+01
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=8.81D-10 MaxDP=1.80D-08 DE=-9.09D-13 OVMax= 1.31D-08
SCF Done: E(ROHF) = -534.262692728 A.U. after 19 cycles
NFock= 19 Conv=0.88D-09 -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= 5.342787919984D+02 PE=-1.361869747137D+03 EE= 2.481399870757D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 15:34:16 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.17D-06
Largest core mixing into a valence orbital is 2.28D-06
Largest valence mixing into a core orbital is 3.19D-06
Largest core mixing into a valence orbital is 2.29D-06
Range of M.O.s used for correlation: 2 50
NBasis= 50 NAE= 13 NBE= 12 NFC= 1 NFV= 0
NROrb= 49 NOA= 12 NOB= 11 NVA= 37 NVB= 38
Singles contribution to E2= -0.4037697005D-02
Leave Link 801 at Fri Apr 5 15:34:17 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 12 LenV= 33324469
LASXX= 148632 LTotXX= 148632 LenRXX= 148632
LTotAB= 170373 MaxLAS= 873180 LenRXY= 873180
NonZer= 920808 LenScr= 1966080 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2987892
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 12.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 11 LenV= 33324469
LASXX= 139416 LTotXX= 139416 LenRXX= 800415
LTotAB= 90342 MaxLAS= 800415 LenRXY= 90342
NonZer= 844074 LenScr= 1769472 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2660229
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 11.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1467279949D-01 E2= -0.4700052723D-01
alpha-beta T2 = 0.7599729920D-01 E2= -0.2330684191D+00
beta-beta T2 = 0.1418391884D-01 E2= -0.3829394569D-01
ANorm= 0.1052182253D+01
E2 = -0.3224005890D+00 EUMP2 = -0.53458509331718D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.53426269273D+03 E(PMP2)= -0.53458509332D+03
Leave Link 804 at Fri Apr 5 15:34:18 2019, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
MP4(R+Q)= 0.24077405D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.6743307D-02 conv= 1.00D-05.
RLE energy= -0.3156933015
E3= -0.17279247D-01 EROMP3= -0.53460237256D+03
E4(SDQ)= -0.63971611D-02 ROMP4(SDQ)= -0.53460876972D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.31554764 E(Corr)= -534.57824036
NORM(A)= 0.10494788D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 4.1560836D-01 conv= 1.00D-05.
RLE energy= -0.3194037294
DE(Corr)= -0.33257931 E(CORR)= -534.59527203 Delta=-1.70D-02
NORM(A)= 0.10508816D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 3.3768971D-01 conv= 1.00D-05.
RLE energy= -0.3318555420
DE(Corr)= -0.33490872 E(CORR)= -534.59760144 Delta=-2.33D-03
NORM(A)= 0.10578809D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 2.0474194D-01 conv= 1.00D-05.
RLE energy= -0.4886576995
DE(Corr)= -0.33955848 E(CORR)= -534.60225120 Delta=-4.65D-03
NORM(A)= 0.14572741D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 1.7448353D+00 conv= 1.00D-05.
RLE energy= -0.3773416527
DE(Corr)= -0.40627122 E(CORR)= -534.66896395 Delta=-6.67D-02
NORM(A)= 0.11398664D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 4.1815056D-01 conv= 1.00D-05.
RLE energy= -0.3481448390
DE(Corr)= -0.36380561 E(CORR)= -534.62649834 Delta= 4.25D-02
NORM(A)= 0.10843748D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 3.2131226D-02 conv= 1.00D-05.
RLE energy= -0.3495989002
DE(Corr)= -0.34934516 E(CORR)= -534.61203789 Delta= 1.45D-02
NORM(A)= 0.10884724D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 1.0704078D-02 conv= 1.00D-05.
RLE energy= -0.3503508004
DE(Corr)= -0.34989583 E(CORR)= -534.61258856 Delta=-5.51D-04
NORM(A)= 0.10916057D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 5.2213189D-03 conv= 1.00D-05.
RLE energy= -0.3502583170
DE(Corr)= -0.35028398 E(CORR)= -534.61297671 Delta=-3.88D-04
NORM(A)= 0.10913715D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 2.5225426D-03 conv= 1.00D-05.
RLE energy= -0.3501918165
DE(Corr)= -0.35023504 E(CORR)= -534.61292777 Delta= 4.89D-05
NORM(A)= 0.10911914D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 8.5081468D-04 conv= 1.00D-05.
RLE energy= -0.3501800720
DE(Corr)= -0.35019859 E(CORR)= -534.61289132 Delta= 3.64D-05
NORM(A)= 0.10910984D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 2.7664109D-04 conv= 1.00D-05.
RLE energy= -0.3501838401
DE(Corr)= -0.35018410 E(CORR)= -534.61287683 Delta= 1.45D-05
NORM(A)= 0.10910934D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 1.0689989D-04 conv= 1.00D-05.
RLE energy= -0.3501840379
DE(Corr)= -0.35018366 E(CORR)= -534.61287639 Delta= 4.43D-07
NORM(A)= 0.10910970D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 5.8977159D-05 conv= 1.00D-05.
RLE energy= -0.3501851904
DE(Corr)= -0.35018469 E(CORR)= -534.61287742 Delta=-1.03D-06
NORM(A)= 0.10910993D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 2.2449878D-05 conv= 1.00D-05.
RLE energy= -0.3501850586
DE(Corr)= -0.35018485 E(CORR)= -534.61287758 Delta=-1.57D-07
NORM(A)= 0.10911018D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 1.3101614D-05 conv= 1.00D-05.
RLE energy= -0.3501852165
DE(Corr)= -0.35018518 E(CORR)= -534.61287791 Delta=-3.33D-07
NORM(A)= 0.10911024D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 386
NAB= 132 NAA= 66 NBB= 55.
Norm of the A-vectors is 5.7116921D-06 conv= 1.00D-05.
RLE energy= -0.3501852471
DE(Corr)= -0.35018522 E(CORR)= -534.61287794 Delta=-3.30D-08
NORM(A)= 0.10911029D+01
CI/CC converged in 17 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 5.71D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
BB 11 13 0.214238D+00
Largest amplitude= 2.14D-01
Time for triples= 49.24 seconds.
T4(CCSD)= -0.13649523D-01
T5(CCSD)= 0.21687043D-02
CCSD(T)= -0.53462435876D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 15:36:44 2019, MaxMem= 33554432 cpu: 62.9
(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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B)
(?B) (PI) (PI) (SG) (?C) (PI) (PI) (?C) (?C) (?C)
(PI) (PI) (PI) (?D) (?D) (PI) (?D) (SG) (PI) (PI)
(SG) (SG) (?E) (?E) (PI) (PI) (?E)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476
Alpha occ. eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662
Alpha occ. eigenvalues -- -0.66067 -0.48392 -0.45916
Alpha virt. eigenvalues -- 0.06711 0.12568 0.12827 0.13138 0.18553
Alpha virt. eigenvalues -- 0.21421 0.22413 0.23469 0.39169 0.43873
Alpha virt. eigenvalues -- 0.43884 0.51858 0.53098 0.68771 0.86601
Alpha virt. eigenvalues -- 0.86616 0.87404 0.98131 0.98169 1.08282
Alpha virt. eigenvalues -- 1.10891 1.13220 1.31807 1.34768 1.34809
Alpha virt. eigenvalues -- 1.35000 1.35707 1.49365 1.49930 1.53099
Alpha virt. eigenvalues -- 1.72423 2.78623 3.46009 3.46677 3.56301
Alpha virt. eigenvalues -- 3.61353 3.61709
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476
1 1 Cl 1S 1.00144 -0.00002 -0.27913 -0.00207 0.00000
2 2S -0.00494 -0.00039 1.03736 0.00749 0.00000
3 3S 0.00095 -0.00074 0.03774 -0.00126 0.00000
4 4S -0.00084 0.00479 -0.01628 0.00054 0.00000
5 5S 0.00000 0.00141 0.00063 -0.00024 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.99980
8 6PZ -0.00006 0.00012 -0.00671 0.99890 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00014
11 7PZ -0.00001 -0.00091 -0.00194 0.00306 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00181
14 8PZ 0.00020 -0.00401 0.00324 0.00042 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00061
17 9PZ 0.00003 0.00002 0.00038 -0.00016 0.00000
18 10D 0 0.00002 0.00042 0.00096 -0.00076 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00047
21 10D+2 0.00000 -0.00001 -0.00004 0.00003 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00010 0.00166 -0.00189 0.00046 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00028
26 11D+2 0.00000 0.00000 0.00003 0.00001 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.99740 -0.00003 0.00017 0.00000
29 2S -0.00002 0.01591 0.00019 -0.00029 0.00000
30 3S 0.00016 -0.00837 0.00196 -0.00032 0.00000
31 4S 0.00021 -0.00161 0.00306 0.00022 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
34 5PZ -0.00001 0.00167 0.00018 -0.00054 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00006
37 6PZ 0.00010 -0.00411 0.00064 -0.00002 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00009
40 7PZ 0.00010 -0.00052 0.00165 0.00021 0.00000
41 8D 0 -0.00002 0.00005 -0.00030 -0.00029 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
44 8D+2 0.00000 0.00027 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.00002 -0.00129 -0.00089 0.00026 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00008
49 9D+2 0.00000 0.00001 -0.00002 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662
1 1 Cl 1S 0.00000 0.04081 0.07222 0.00000 -0.01590
2 2S 0.00000 -0.13673 -0.25698 0.00000 0.06486
3 3S 0.00000 0.25476 0.44747 0.00000 -0.09113
4 4S 0.00000 0.12338 0.48682 0.00000 -0.25579
5 5S 0.00000 -0.05724 0.02339 0.00000 -0.09342
6 6PX 0.99993 0.00000 0.00000 -0.14474 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.06089 -0.03183 0.00000 0.18370
9 7PX -0.00029 0.00000 0.00000 0.34988 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.11968 0.07085 0.00000 -0.42934
12 8PX 0.00198 0.00000 0.00000 0.18625 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.05063 0.02162 0.00000 -0.13523
15 9PX -0.00069 0.00000 0.00000 -0.00111 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.01378 -0.00257 0.00000 0.01779
18 10D 0 0.00000 0.04147 -0.00916 0.00000 0.06852
19 10D+1 -0.00049 0.00000 0.00000 -0.04045 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.00114 -0.00041 0.00000 -0.00092
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.03654 -0.00112 0.00000 -0.02691
24 11D+1 0.00031 0.00000 0.00000 0.01285 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.00082 -0.00014 0.00000 -0.00108
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 -0.18747 0.12162 0.00000 0.04645
29 2S 0.00000 0.39181 -0.27497 0.00000 -0.12800
30 3S 0.00000 0.48095 -0.34773 0.00000 -0.11287
31 4S 0.00000 0.07644 -0.03595 0.00000 0.03449
32 5PX 0.00010 0.00000 0.00000 0.53874 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.10022 0.12489 0.00000 0.45748
35 6PX -0.00001 0.00000 0.00000 0.36617 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 0.11133 0.04883 0.00000 0.35346
38 7PX 0.00010 0.00000 0.00000 0.02955 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 0.00996 -0.00355 0.00000 0.02657
41 8D 0 0.00000 0.01378 0.00832 0.00000 0.02077
42 8D+1 0.00006 0.00000 0.00000 0.01549 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00051 -0.00017 0.00000 0.00001
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.02580 0.00369 0.00000 0.03812
47 9D+1 0.00009 0.00000 0.00000 0.03350 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.00153 -0.00266 0.00000 -0.00058
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.66067 -0.48392 -0.45916 0.06711 0.12568
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01173 -0.01827
2 2S 0.00000 0.00000 0.00000 0.05775 0.08708
3 3S 0.00000 0.00000 0.00000 -0.05662 -0.09017
4 4S 0.00000 0.00000 0.00000 -0.33145 -0.58815
5 5S 0.00000 0.00000 0.00000 -1.78276 2.98116
6 6PX 0.00000 -0.23397 0.00000 0.00000 0.00000
7 6PY -0.25824 0.00000 0.09006 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.08366 0.02232
9 7PX 0.00000 0.58646 0.00000 0.00000 0.00000
10 7PY 0.63444 0.00000 -0.23251 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.20650 -0.02917
12 8PX 0.00000 0.43675 0.00000 0.00000 0.00000
13 8PY 0.42125 0.00000 -0.21852 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.49146 -0.60450
15 9PX 0.00000 0.04753 0.00000 0.00000 0.00000
16 9PY 0.02259 0.00000 -0.02266 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 1.46283 -0.11945
18 10D 0 0.00000 0.00000 0.00000 0.07896 0.00360
19 10D+1 0.00000 0.02826 0.00000 0.00000 0.00000
20 10D-1 -0.02364 0.00000 -0.03805 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00142 0.00087
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.03967 0.13192
24 11D+1 0.00000 0.01531 0.00000 0.00000 0.00000
25 11D-1 0.00646 0.00000 0.00806 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00375 -0.00627
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00000 -0.04452 0.02163
29 2S 0.00000 0.00000 0.00000 0.11408 -0.02274
30 3S 0.00000 0.00000 0.00000 0.22794 -0.26020
31 4S 0.00000 0.00000 0.00000 1.98410 -1.58531
32 5PX 0.00000 -0.39790 0.00000 0.00000 0.00000
33 5PY 0.15212 0.00000 0.67710 0.00000 0.00000
34 5PZ 0.00000 0.00000 0.00000 0.18670 0.08473
35 6PX 0.00000 -0.29984 0.00000 0.00000 0.00000
36 6PY 0.10028 0.00000 0.44999 0.00000 0.00000
37 6PZ 0.00000 0.00000 0.00000 0.28811 -0.05877
38 7PX 0.00000 -0.06587 0.00000 0.00000 0.00000
39 7PY -0.00360 0.00000 0.03624 0.00000 0.00000
40 7PZ 0.00000 0.00000 0.00000 0.74748 -1.08201
41 8D 0 0.00000 0.00000 0.00000 -0.00363 0.00451
42 8D+1 0.00000 0.00040 0.00000 0.00000 0.00000
43 8D-1 0.01286 0.00000 0.00891 0.00000 0.00000
44 8D+2 0.00000 0.00000 0.00000 -0.00155 0.00089
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00000 0.03616 -0.05829
47 9D+1 0.00000 -0.00529 0.00000 0.00000 0.00000
48 9D-1 0.02693 0.00000 0.02525 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00299 -0.00246
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.12827 0.13138 0.18553 0.21421 0.22413
1 1 Cl 1S 0.00000 0.00000 0.01484 -0.01362 0.00000
2 2S 0.00000 0.00000 -0.01606 0.10462 0.00000
3 3S 0.00000 0.00000 0.15392 -0.01218 0.00000
4 4S 0.00000 0.00000 -0.17902 -1.02287 0.00000
5 5S 0.00000 0.00000 -1.99935 0.51963 0.00000
6 6PX 0.00000 0.06186 0.00000 0.00000 0.00000
7 6PY 0.06289 0.00000 0.00000 0.00000 0.00131
8 6PZ 0.00000 0.00000 0.15490 -0.04626 0.00000
9 7PX 0.00000 -0.13280 0.00000 0.00000 0.00000
10 7PY -0.13541 0.00000 0.00000 0.00000 0.00833
11 7PZ 0.00000 0.00000 -0.38188 0.12389 0.00000
12 8PX 0.00000 -0.45590 0.00000 0.00000 0.00000
13 8PY -0.45781 0.00000 0.00000 0.00000 -0.12540
14 8PZ 0.00000 0.00000 -0.25803 0.30409 0.00000
15 9PX 0.00000 1.37747 0.00000 0.00000 0.00000
16 9PY 1.36348 0.00000 0.00000 0.00000 -0.96778
17 9PZ 0.00000 0.00000 1.42330 -0.93581 0.00000
18 10D 0 0.00000 0.00000 -0.12035 -0.04933 0.00000
19 10D+1 0.00000 0.02038 0.00000 0.00000 0.00000
20 10D-1 0.02152 0.00000 0.00000 0.00000 -0.02639
21 10D+2 0.00000 0.00000 -0.00215 0.00074 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.30162 0.06433 0.00000
24 11D+1 0.00000 -0.00153 0.00000 0.00000 0.00000
25 11D-1 0.00073 0.00000 0.00000 0.00000 0.08856
26 11D+2 0.00000 0.00000 -0.00672 -0.00873 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.04314 -0.02299 0.00000
29 2S 0.00000 0.00000 -0.08840 0.03596 0.00000
30 3S 0.00000 0.00000 -0.33513 0.15230 0.00000
31 4S 0.00000 0.00000 2.53599 -0.39352 0.00000
32 5PX 0.00000 -0.02112 0.00000 0.00000 0.00000
33 5PY -0.02067 0.00000 0.00000 0.00000 -0.14557
34 5PZ 0.00000 0.00000 -0.36495 0.01992 0.00000
35 6PX 0.00000 -0.00109 0.00000 0.00000 0.00000
36 6PY -0.00381 0.00000 0.00000 0.00000 -0.32278
37 6PZ 0.00000 0.00000 -0.21466 -0.04382 0.00000
38 7PX 0.00000 -0.25610 0.00000 0.00000 0.00000
39 7PY -0.23249 0.00000 0.00000 0.00000 1.71392
40 7PZ 0.00000 0.00000 0.99891 1.36641 0.00000
41 8D 0 0.00000 0.00000 -0.00808 -0.02074 0.00000
42 8D+1 0.00000 -0.00476 0.00000 0.00000 0.00000
43 8D-1 -0.00507 0.00000 0.00000 0.00000 -0.01365
44 8D+2 0.00000 0.00000 0.00121 -0.00061 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.09503 0.05271 0.00000
47 9D+1 0.00000 0.00164 0.00000 0.00000 0.00000
48 9D-1 0.00137 0.00000 0.00000 0.00000 0.04136
49 9D+2 0.00000 0.00000 -0.00262 -0.00120 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.23469 0.39169 0.43873 0.43884 0.51858
1 1 Cl 1S 0.00000 -0.00457 0.00000 0.00054 0.00000
2 2S 0.00000 0.09011 0.00000 0.00706 0.00000
3 3S 0.00000 0.07029 0.00000 0.01666 0.00000
4 4S 0.00000 -1.02294 0.00000 -0.08170 0.00000
5 5S 0.00000 -5.36664 0.00000 -0.22551 0.00000
6 6PX -0.00530 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01594
8 6PZ 0.00000 -0.06391 0.00000 0.00017 0.00000
9 7PX 0.02548 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.05950
11 7PZ 0.00000 0.15998 0.00000 -0.00114 0.00000
12 8PX -0.11844 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00799
14 8PZ 0.00000 1.59594 0.00000 0.07631 0.00000
15 9PX -0.94839 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.40903
17 9PZ 0.00000 1.66984 0.00000 0.06781 0.00000
18 10D 0 0.00000 -0.00765 0.00000 -0.00169 0.00000
19 10D+1 -0.02551 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.17673
21 10D+2 0.00000 -0.00476 0.00000 0.13957 0.00000
22 10D-2 0.00000 0.00000 0.13966 0.00000 0.00000
23 11D 0 0.00000 -0.29036 0.00000 -0.01406 0.00000
24 11D+1 0.09060 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.07017
26 11D+2 0.00000 -0.03533 0.00000 0.88658 0.00000
27 11D-2 0.00000 0.00000 0.88741 0.00000 0.00000
28 2 O 1S 0.00000 0.05235 0.00000 0.00282 0.00000
29 2S 0.00000 -0.08754 0.00000 -0.00400 0.00000
30 3S 0.00000 -0.65924 0.00000 -0.03237 0.00000
31 4S 0.00000 7.09248 0.00000 0.32424 0.00000
32 5PX -0.16442 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.14296
34 5PZ 0.00000 0.13832 0.00000 0.00354 0.00000
35 6PX -0.33612 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.32774
37 6PZ 0.00000 0.79748 0.00000 0.03465 0.00000
38 7PX 1.70986 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.44049
40 7PZ 0.00000 2.17566 0.00000 0.11490 0.00000
41 8D 0 0.00000 -0.02519 0.00000 -0.00116 0.00000
42 8D+1 -0.01404 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02795
44 8D+2 0.00000 0.00267 0.00000 0.00584 0.00000
45 8D-2 0.00000 0.00000 0.00569 0.00000 0.00000
46 9D 0 0.00000 0.16225 0.00000 0.01321 0.00000
47 9D+1 0.04199 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00551
49 9D+2 0.00000 -0.01388 0.00000 0.07131 0.00000
50 9D-2 0.00000 0.00000 0.07188 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.53098 0.68771 0.86601 0.86616 0.87404
1 1 Cl 1S 0.00000 0.02369 -0.02032 0.00000 0.00000
2 2S 0.00000 -0.04390 0.12758 0.00000 0.00000
3 3S 0.00000 0.23246 -0.08888 0.00000 0.00000
4 4S 0.00000 0.00665 -1.57061 0.00000 0.00000
5 5S 0.00000 1.37230 -3.84537 0.00000 0.00000
6 6PX 0.02402 0.00000 0.00000 0.00000 0.29454
7 6PY 0.00000 0.00000 0.00000 0.29656 0.00000
8 6PZ 0.00000 0.15427 0.18689 0.00000 0.00000
9 7PX -0.07949 0.00000 0.00000 0.00000 -1.25423
10 7PY 0.00000 0.00000 0.00000 -1.25855 0.00000
11 7PZ 0.00000 -0.48858 -0.78785 0.00000 0.00000
12 8PX -0.02768 0.00000 0.00000 0.00000 1.73142
13 8PY 0.00000 0.00000 0.00000 1.72975 0.00000
14 8PZ 0.00000 -0.74352 3.70862 0.00000 0.00000
15 9PX -0.40638 0.00000 0.00000 0.00000 -0.56085
16 9PY 0.00000 0.00000 0.00000 -0.55827 0.00000
17 9PZ 0.00000 -0.74614 0.49299 0.00000 0.00000
18 10D 0 0.00000 0.05273 -0.06587 0.00000 0.00000
19 10D+1 0.17789 0.00000 0.00000 0.00000 0.00826
20 10D-1 0.00000 0.00000 0.00000 0.01562 0.00000
21 10D+2 0.00000 -0.00205 -0.00052 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 1.51223 -1.28379 0.00000 0.00000
24 11D+1 1.07267 0.00000 0.00000 0.00000 -0.25344
25 11D-1 0.00000 0.00000 0.00000 -0.26349 0.00000
26 11D+2 0.00000 -0.00278 -0.01694 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.05887 -0.03913 0.00000 0.00000
29 2S 0.00000 -0.07105 -0.14758 0.00000 0.00000
30 3S 0.00000 -1.23937 1.64948 0.00000 0.00000
31 4S 0.00000 -1.24673 4.50610 0.00000 0.00000
32 5PX 0.15457 0.00000 0.00000 0.00000 -0.07729
33 5PY 0.00000 0.00000 0.00000 -0.07616 0.00000
34 5PZ 0.00000 -0.24029 0.03423 0.00000 0.00000
35 6PX 0.33714 0.00000 0.00000 0.00000 -0.20136
36 6PY 0.00000 0.00000 0.00000 -0.19967 0.00000
37 6PZ 0.00000 -0.89482 1.43949 0.00000 0.00000
38 7PX 0.44242 0.00000 0.00000 0.00000 -0.09370
39 7PY 0.00000 0.00000 0.00000 -0.09936 0.00000
40 7PZ 0.00000 0.27820 1.57644 0.00000 0.00000
41 8D 0 0.00000 0.00756 0.00130 0.00000 0.00000
42 8D+1 -0.02839 0.00000 0.00000 0.00000 0.01202
43 8D-1 0.00000 0.00000 0.00000 0.01145 0.00000
44 8D+2 0.00000 0.00204 -0.00152 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.10226 0.73133 0.00000 0.00000
47 9D+1 0.01172 0.00000 0.00000 0.00000 -0.17444
48 9D-1 0.00000 0.00000 0.00000 -0.17870 0.00000
49 9D+2 0.00000 -0.00256 0.04081 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 0.98131 0.98169 1.08282 1.10891 1.13220
1 1 Cl 1S 0.00456 0.00000 -0.07521 0.00000 0.00000
2 2S 0.00966 0.00000 -0.28744 0.00000 0.00000
3 3S 0.07155 0.00000 -1.35842 0.00000 0.00000
4 4S -0.10531 0.00000 2.85596 0.00000 0.00000
5 5S 0.06055 0.00000 0.50901 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.04970
7 6PY 0.00000 0.00000 0.00000 0.05136 0.00000
8 6PZ -0.01581 0.00000 0.13078 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.17618
10 7PY 0.00000 0.00000 0.00000 -0.18367 0.00000
11 7PZ 0.07183 0.00000 -0.60530 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.49454
13 8PY 0.00000 0.00000 0.00000 -0.48204 0.00000
14 8PZ -0.11650 0.00000 -0.35340 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.35744
16 9PY 0.00000 0.00000 0.00000 -0.36086 0.00000
17 9PZ 0.02122 0.00000 -0.37251 0.00000 0.00000
18 10D 0 0.01423 0.00000 -0.30946 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.39013
20 10D-1 0.00000 0.00000 0.00000 -0.37262 0.00000
21 10D+2 -0.07434 0.00000 -0.00640 0.00000 0.00000
22 10D-2 0.00000 -0.07450 0.00000 0.00000 0.00000
23 11D 0 0.02368 0.00000 0.59433 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.06767
25 11D-1 0.00000 0.00000 0.00000 1.05605 0.00000
26 11D+2 -0.31659 0.00000 -0.01149 0.00000 0.00000
27 11D-2 0.00000 -0.31721 0.00000 0.00000 0.00000
28 2 O 1S 0.00149 0.00000 0.01621 0.00000 0.00000
29 2S 0.02416 0.00000 -0.07263 0.00000 0.00000
30 3S -0.08821 0.00000 -0.31591 0.00000 0.00000
31 4S 0.01081 0.00000 -1.66692 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00000 0.24029
33 5PY 0.00000 0.00000 0.00000 0.24229 0.00000
34 5PZ 0.01032 0.00000 -0.29579 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00000 0.01510
36 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
37 6PZ -0.02873 0.00000 -0.21706 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00000 0.75826
39 7PY 0.00000 0.00000 0.00000 0.76113 0.00000
40 7PZ 0.01436 0.00000 -0.86294 0.00000 0.00000
41 8D 0 -0.00107 0.00000 0.00461 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00727
43 8D-1 0.00000 0.00000 0.00000 -0.00693 0.00000
44 8D+2 -0.02214 0.00000 -0.00123 0.00000 0.00000
45 8D-2 0.00000 -0.02225 0.00000 0.00000 0.00000
46 9D 0 0.02738 0.00000 -0.79075 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00000 1.18399
48 9D-1 0.00000 0.00000 0.00000 1.18622 0.00000
49 9D+2 1.04675 0.00000 0.05811 0.00000 0.00000
50 9D-2 0.00000 1.04932 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.31807 1.34768 1.34809 1.35000 1.35707
1 1 Cl 1S 0.00000 -0.01089 0.00000 0.00000 -0.10864
2 2S 0.00000 -0.05138 0.00000 0.00000 -0.49955
3 3S 0.00000 -0.21157 0.00000 0.00000 -2.09164
4 4S 0.00000 0.42199 0.00000 0.00000 4.05316
5 5S 0.00000 0.16446 0.00000 0.00000 1.70586
6 6PX 0.00000 0.00000 0.00000 -0.00446 0.00000
7 6PY 0.00191 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.00572 0.00000 0.00000 -0.06805
9 7PX 0.00000 0.00000 0.00000 0.04296 0.00000
10 7PY 0.02473 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.03407 0.00000 0.00000 0.38965
12 8PX 0.00000 0.00000 0.00000 -0.27730 0.00000
13 8PY -0.29924 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.26696 0.00000 0.00000 -2.64011
15 9PX 0.00000 0.00000 0.00000 0.02832 0.00000
16 9PY 0.02690 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.03417 0.00000 0.00000 -0.39265
18 10D 0 0.00000 0.06752 0.00000 0.00000 0.52016
19 10D+1 0.00000 0.00000 0.00000 -0.89240 0.00000
20 10D-1 -0.88241 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 1.22858 0.00000 0.00000 -0.12513
22 10D-2 0.00000 0.00000 1.23505 0.00000 0.00000
23 11D 0 0.00000 0.06312 0.00000 0.00000 0.72535
24 11D+1 0.00000 0.00000 0.00000 0.96425 0.00000
25 11D-1 0.97804 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.87896 0.00000 0.00000 0.09215
27 11D-2 0.00000 0.00000 -0.88385 0.00000 0.00000
28 2 O 1S 0.00000 0.00687 0.00000 0.00000 0.06361
29 2S 0.00000 -0.02025 0.00000 0.00000 -0.21291
30 3S 0.00000 -0.11507 0.00000 0.00000 -1.13082
31 4S 0.00000 -0.31433 0.00000 0.00000 -3.13853
32 5PX 0.00000 0.00000 0.00000 -0.67496 0.00000
33 5PY -0.67464 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 0.01066 0.00000 0.00000 0.19597
35 6PX 0.00000 0.00000 0.00000 1.16725 0.00000
36 6PY 1.19631 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00000 -0.17742 0.00000 0.00000 -1.79861
38 7PX 0.00000 0.00000 0.00000 -0.18440 0.00000
39 7PY -0.17966 0.00000 0.00000 0.00000 0.00000
40 7PZ 0.00000 -0.09717 0.00000 0.00000 -0.88872
41 8D 0 0.00000 0.00030 0.00000 0.00000 -0.00770
42 8D+1 0.00000 0.00000 0.00000 0.02538 0.00000
43 8D-1 0.02519 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00000 0.00376 0.00000 0.00000 0.00239
45 8D-2 0.00000 0.00000 0.00349 0.00000 0.00000
46 9D 0 0.00000 -0.00137 0.00000 0.00000 0.08302
47 9D+1 0.00000 0.00000 0.00000 -0.04241 0.00000
48 9D-1 -0.01034 0.00000 0.00000 0.00000 0.00000
49 9D+2 0.00000 0.11830 0.00000 0.00000 -0.01290
50 9D-2 0.00000 0.00000 0.11895 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 1.49365 1.49930 1.53099 1.72423 2.78623
1 1 Cl 1S 0.01770 0.00000 0.00000 -0.03475 0.02053
2 2S 0.10543 0.00000 0.00000 -0.07851 0.37493
3 3S 0.37461 0.00000 0.00000 -0.57999 0.74824
4 4S -0.57391 0.00000 0.00000 -0.69464 -4.41546
5 5S -1.38032 0.00000 0.00000 -1.97503 -1.69650
6 6PX 0.00000 0.00000 0.01794 0.00000 0.00000
7 6PY 0.00000 0.01906 0.00000 0.00000 0.00000
8 6PZ 0.05724 0.00000 0.00000 -0.12150 -0.17046
9 7PX 0.00000 0.00000 -0.04285 0.00000 0.00000
10 7PY 0.00000 -0.04450 0.00000 0.00000 0.00000
11 7PZ -0.32608 0.00000 0.00000 0.78833 0.99400
12 8PX 0.00000 0.00000 -0.61046 0.00000 0.00000
13 8PY 0.00000 -0.61206 0.00000 0.00000 0.00000
14 8PZ 1.16560 0.00000 0.00000 0.36809 3.25088
15 9PX 0.00000 0.00000 0.24579 0.00000 0.00000
16 9PY 0.00000 0.24730 0.00000 0.00000 0.00000
17 9PZ 0.56397 0.00000 0.00000 0.67178 0.20907
18 10D 0 1.11124 0.00000 0.00000 -0.42124 -0.69990
19 10D+1 0.00000 0.00000 0.82139 0.00000 0.00000
20 10D-1 0.00000 0.84043 0.00000 0.00000 0.00000
21 10D+2 -0.01643 0.00000 0.00000 0.00023 0.00064
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -1.31805 0.00000 0.00000 0.28834 -1.15901
24 11D+1 0.00000 0.00000 0.06611 0.00000 0.00000
25 11D-1 0.00000 0.04529 0.00000 0.00000 0.00000
26 11D+2 0.01136 0.00000 0.00000 0.00412 -0.00073
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.01391 0.00000 0.00000 -0.03779 -0.07106
29 2S -0.04191 0.00000 0.00000 0.90587 -2.11347
30 3S 0.76521 0.00000 0.00000 -1.48730 4.84343
31 4S 1.60100 0.00000 0.00000 3.30098 2.55884
32 5PX 0.00000 0.00000 -0.65941 0.00000 0.00000
33 5PY 0.00000 -0.64089 0.00000 0.00000 0.00000
34 5PZ -0.60635 0.00000 0.00000 -0.63019 -0.56521
35 6PX 0.00000 0.00000 1.19574 0.00000 0.00000
36 6PY 0.00000 1.17821 0.00000 0.00000 0.00000
37 6PZ 0.95428 0.00000 0.00000 1.56834 3.51091
38 7PX 0.00000 0.00000 -0.31319 0.00000 0.00000
39 7PY 0.00000 -0.31180 0.00000 0.00000 0.00000
40 7PZ 0.01830 0.00000 0.00000 0.78206 0.79131
41 8D 0 0.06572 0.00000 0.00000 -0.05114 -0.06807
42 8D+1 0.00000 0.00000 -0.02898 0.00000 0.00000
43 8D-1 0.00000 -0.02929 0.00000 0.00000 0.00000
44 8D+2 0.00077 0.00000 0.00000 -0.00244 0.00252
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.45980 0.00000 0.00000 1.07571 1.35096
47 9D+1 0.00000 0.00000 0.81423 0.00000 0.00000
48 9D-1 0.00000 0.80982 0.00000 0.00000 0.00000
49 9D+2 -0.00057 0.00000 0.00000 -0.01157 0.00160
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 3.46009 3.46677 3.56301 3.61353 3.61709
1 1 Cl 1S -0.00035 0.00000 0.00000 0.00000 -0.00278
2 2S 0.00613 0.00000 0.00000 0.00000 0.04215
3 3S 0.00675 0.00000 0.00000 0.00000 0.04159
4 4S 0.07802 0.00000 0.00000 0.00000 0.54711
5 5S 0.11095 0.00000 0.00000 0.00000 0.76686
6 6PX 0.00000 0.00000 0.00000 -0.00190 0.00000
7 6PY 0.00000 0.00000 -0.00183 0.00000 0.00000
8 6PZ -0.00506 0.00000 0.00000 0.00000 -0.03450
9 7PX 0.00000 0.00000 0.00000 0.03003 0.00000
10 7PY 0.00000 0.00000 0.02971 0.00000 0.00000
11 7PZ -0.00777 0.00000 0.00000 0.00000 -0.05343
12 8PX 0.00000 0.00000 0.00000 0.35948 0.00000
13 8PY 0.00000 0.00000 0.36068 0.00000 0.00000
14 8PZ -0.05492 0.00000 0.00000 0.00000 -0.38807
15 9PX 0.00000 0.00000 0.00000 0.06121 0.00000
16 9PY 0.00000 0.00000 0.06153 0.00000 0.00000
17 9PZ -0.02593 0.00000 0.00000 0.00000 -0.17765
18 10D 0 -0.02887 0.00000 0.00000 0.00000 -0.19298
19 10D+1 0.00000 0.00000 0.00000 0.02779 0.00000
20 10D-1 0.00000 0.00000 0.02820 0.00000 0.00000
21 10D+2 -0.02676 0.00000 0.00000 0.00000 0.00368
22 10D-2 0.00000 -0.02701 0.00000 0.00000 0.00000
23 11D 0 0.01981 0.00000 0.00000 0.00000 0.13928
24 11D+1 0.00000 0.00000 0.00000 -0.35298 0.00000
25 11D-1 0.00000 0.00000 -0.35442 0.00000 0.00000
26 11D+2 0.11609 0.00000 0.00000 0.00000 -0.01642
27 11D-2 0.00000 0.11724 0.00000 0.00000 0.00000
28 2 O 1S -0.00072 0.00000 0.00000 0.00000 -0.00090
29 2S 0.00663 0.00000 0.00000 0.00000 -0.00697
30 3S -0.00516 0.00000 0.00000 0.00000 0.01128
31 4S -0.16773 0.00000 0.00000 0.00000 -1.16037
32 5PX 0.00000 0.00000 0.00000 0.04577 0.00000
33 5PY 0.00000 0.00000 0.04594 0.00000 0.00000
34 5PZ 0.01188 0.00000 0.00000 0.00000 0.08049
35 6PX 0.00000 0.00000 0.00000 -0.25241 0.00000
36 6PY 0.00000 0.00000 -0.25304 0.00000 0.00000
37 6PZ -0.04577 0.00000 0.00000 0.00000 -0.32573
38 7PX 0.00000 0.00000 0.00000 -0.20410 0.00000
39 7PY 0.00000 0.00000 -0.20499 0.00000 0.00000
40 7PZ -0.07066 0.00000 0.00000 0.00000 -0.48905
41 8D 0 0.17218 0.00000 0.00000 0.00000 1.21006
42 8D+1 0.00000 0.00000 0.00000 1.21417 0.00000
43 8D-1 0.00000 0.00000 1.21419 0.00000 0.00000
44 8D+2 1.16088 0.00000 0.00000 0.00000 -0.16515
45 8D-2 0.00000 1.17258 0.00000 0.00000 0.00000
46 9D 0 -0.11747 0.00000 0.00000 0.00000 -0.82228
47 9D+1 0.00000 0.00000 0.00000 -0.89071 0.00000
48 9D-1 0.00000 0.00000 -0.89184 0.00000 0.00000
49 9D+2 -0.61153 0.00000 0.00000 0.00000 0.08698
50 9D-2 0.00000 -0.61765 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08793
2 2S -0.31970 1.16514
3 3S 0.03458 -0.11660 0.27486
4 4S 0.04796 -0.17544 0.27196 0.31794
5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255
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 -0.00299 0.01229 -0.01698 -0.05432 -0.02163
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 0.00758 -0.03167 0.04026 0.12957 0.04861
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 0.00507 -0.01789 0.03502 0.05129 0.01024
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 0.00002 0.00033 0.00075 -0.00411 -0.00251
18 10D 0 -0.00031 0.00212 0.00026 -0.01688 -0.00899
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.00005 0.00016 -0.00039 -0.00011 0.00014
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00072 0.00158 -0.00743 0.00187 0.00458
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.00004 0.00011 -0.00017 0.00011 0.00014
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00038 -0.00303 0.00168 0.02898 0.01064
29 2S -0.00190 0.00898 -0.01156 -0.05271 -0.01688
30 3S -0.00408 0.01831 -0.02270 -0.08114 -0.02513
31 4S -0.00067 0.00420 0.00036 -0.01695 -0.00844
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00578 -0.01594 0.03973 -0.04385 -0.04555
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00237 -0.00418 0.01803 -0.05293 -0.03826
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00063 0.00299 -0.00141 -0.00732 -0.00313
41 8D 0 0.00090 -0.00299 0.00533 0.00044 -0.00253
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D+2 0.00001 -0.00003 0.00005 -0.00002 -0.00003
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00094 -0.00292 0.00472 -0.00476 -0.00495
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D+2 -0.00012 0.00042 -0.00075 -0.00096 -0.00010
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.07555
7 6PY 0.00000 1.07439
8 6PZ 0.00000 0.00000 1.03632
9 7PX -0.18815 0.00000 0.00000 0.46635
10 7PY 0.00000 -0.18463 0.00000 0.00000 0.45657
11 7PZ 0.00000 0.00000 -0.08534 0.00000 0.00000
12 8PX -0.12717 0.00000 0.00000 0.32130 0.00000
13 8PY 0.00000 -0.12665 0.00000 0.00000 0.31807
14 8PZ 0.00000 0.00000 -0.02205 0.00000 0.00000
15 9PX -0.01165 0.00000 0.00000 0.02749 0.00000
16 9PY 0.00000 -0.00849 0.00000 0.00000 0.01960
17 9PZ 0.00000 0.00000 0.00403 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01463 0.00000 0.00000
19 10D+1 -0.00125 0.00000 0.00000 0.00242 0.00000
20 10D-1 0.00000 0.00221 0.00000 0.00000 -0.00615
21 10D+2 0.00000 0.00000 -0.00020 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00666 0.00000 0.00000
24 11D+1 -0.00513 0.00000 0.00000 0.01347 0.00000
25 11D-1 0.00000 -0.00066 0.00000 0.00000 0.00222
26 11D+2 0.00000 0.00000 -0.00024 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 -0.00646 0.00000 0.00000
29 2S 0.00000 0.00000 0.00880 0.00000 0.00000
30 3S 0.00000 0.00000 0.01928 0.00000 0.00000
31 4S 0.00000 0.00000 0.01233 0.00000 0.00000
32 5PX 0.01522 0.00000 0.00000 -0.04486 0.00000
33 5PY 0.00000 0.02170 0.00000 0.00000 -0.06092
34 5PZ 0.00000 0.00000 0.08563 0.00000 0.00000
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Beta Density Matrix:
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1 1 Cl 1S 1.08793
2 2S -0.31970 1.16514
3 3S 0.03458 -0.11660 0.27486
4 4S 0.04796 -0.17544 0.27196 0.31794
5 5S 0.00066 -0.00359 0.00442 0.02822 0.01255
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16 9PY 0.00051
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31 4S 0.00000 0.00176 0.00586 0.00000 0.00000
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41 8D 0 0.00000 0.00054 0.00192 0.00000 0.00000
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43 8D-1 0.00029 0.00000 0.00000 0.00000 -0.00030
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21 10D+2 0.00000
22 10D-2 0.00000 0.00000
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28 2 O 1S 0.00011 0.00000 0.00712 0.00000 0.00000
29 2S -0.00021 0.00000 -0.01054 0.00000 0.00000
30 3S -0.00030 0.00000 -0.01417 0.00000 0.00000
31 4S -0.00010 0.00000 -0.00369 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00083 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00098
34 5PZ -0.00059 0.00000 -0.01611 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.00011 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00065
37 6PZ -0.00047 0.00000 -0.01364 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 -0.00063 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00002
40 7PZ -0.00003 0.00000 -0.00108 0.00000 0.00000
41 8D 0 -0.00004 0.00000 -0.00107 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 0.00021 0.00000
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00008
44 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 -0.00007 0.00000 -0.00197 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00035 0.00000
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00017
49 9D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
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26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 O 1S 0.00009 0.00000 1.04689
29 2S -0.00015 0.00000 -0.09697 0.24576
30 3S -0.00023 0.00000 -0.14604 0.29837 0.36505
31 4S -0.00009 0.00000 -0.01870 0.03539 0.04539
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ -0.00059 0.00000 0.01932 -0.05360 -0.04688
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ -0.00048 0.00000 -0.00262 -0.01511 -0.00330
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 7PZ -0.00004 0.00000 -0.00158 0.00147 0.00304
41 8D 0 -0.00003 0.00000 -0.00055 0.00045 0.00139
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50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.00834
32 5PX 0.00000 0.44856
33 5PY 0.00000 0.00000 0.02314
34 5PZ 0.01895 0.00000 0.00000 0.23493
35 6PX 0.00000 0.31658 0.00000 0.00000 0.22398
36 6PY 0.00000 0.00000 0.01526 0.00000 0.00000
37 6PZ 0.01895 0.00000 0.00000 0.17895 0.00000
38 7PX 0.00000 0.04213 0.00000 0.00000 0.03057
39 7PY 0.00000 0.00000 -0.00055 0.00000 0.00000
40 7PZ 0.00181 0.00000 0.00000 0.01271 0.00000
41 8D 0 0.00147 0.00000 0.00000 0.01192 0.00000
42 8D+1 0.00000 0.00818 0.00000 0.00000 0.00555
43 8D-1 0.00000 0.00000 0.00196 0.00000 0.00000
44 8D+2 0.00004 0.00000 0.00000 0.00004 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00315 0.00000 0.00000 0.02049 0.00000
47 9D+1 0.00000 0.02015 0.00000 0.00000 0.01385
48 9D-1 0.00000 0.00000 0.00410 0.00000 0.00000
49 9D+2 0.00019 0.00000 0.00000 -0.00044 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 6PY 0.01006
37 6PZ 0.00000 0.13973
38 7PX 0.00000 0.00000 0.00521
39 7PY -0.00036 0.00000 0.00000 0.00001
40 7PZ 0.00000 0.01033 0.00000 0.00000 0.00082
41 8D 0 0.00000 0.00928 0.00000 0.00000 0.00066
42 8D+1 0.00000 0.00000 0.00043 0.00000 0.00000
43 8D-1 0.00129 0.00000 0.00000 -0.00005 0.00000
44 8D+2 0.00000 0.00005 0.00000 0.00000 0.00001
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.01653 0.00000 0.00000 0.00126
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48 9D-1 0.00270 0.00000 0.00000 -0.00010 0.00000
49 9D+2 0.00000 -0.00016 0.00000 0.00000 0.00001
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 8D 0 0.00069
42 8D+1 0.00000 0.00024
43 8D-1 0.00000 0.00000 0.00017
44 8D+2 0.00001 0.00000 0.00000 0.00000
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46 9D 0 0.00118 0.00000 0.00000 0.00001 0.00000
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46 47 48 49 50
46 9D 0 0.00214
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48 9D-1 0.00000 0.00000 0.00073
49 9D+2 0.00001 0.00000 0.00000 0.00001
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17586
2 2S -0.17663 2.33027
3 3S -0.00363 -0.03860 0.54973
4 4S 0.00444 -0.10793 0.45885 0.63588
5 5S 0.00003 -0.00099 0.00442 0.04444 0.02511
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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28 2 O 1S 0.00000 0.00000 0.00001 0.00140 0.00071
29 2S 0.00000 0.00002 -0.00117 -0.01590 -0.00658
30 3S -0.00003 0.00124 -0.00824 -0.05368 -0.02051
31 4S -0.00002 0.00069 0.00022 -0.01762 -0.01221
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PZ 0.00000 -0.00007 0.00587 -0.00970 -0.00458
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 6PZ 0.00008 -0.00095 0.01406 -0.04818 -0.01881
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
6 6PX 2.15111
7 6PY 0.00000 2.14067
8 6PZ 0.00000 0.00000 2.07263
9 7PX -0.12802 0.00000 0.00000 0.93271
10 7PY 0.00000 -0.11850 0.00000 0.00000 0.85909
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13 8PY 0.00000 -0.02092 0.00000 0.00000 0.36254
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16 9PY 0.00000 -0.00031 0.00000 0.00000 0.00685
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00004 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00094 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00041 0.00000 0.00000
32 5PX 0.00001 0.00000 0.00000 -0.00224 0.00000
33 5PY 0.00000 -0.00001 0.00000 0.00000 0.00089
34 5PZ 0.00000 0.00000 -0.00087 0.00000 0.00000
35 6PX 0.00056 0.00000 0.00000 -0.01495 0.00000
36 6PY 0.00000 -0.00019 0.00000 0.00000 0.00354
37 6PZ 0.00000 0.00000 -0.00809 0.00000 0.00000
38 7PX 0.00041 0.00000 0.00000 -0.00974 0.00000
39 7PY 0.00000 0.00010 0.00000 0.00000 -0.00224
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43 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00077
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49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.40738
12 8PX 0.00000 0.45089
13 8PY 0.00000 0.00000 0.40266
14 8PZ 0.06631 0.00000 0.00000 0.04269
15 9PX 0.00000 0.02603 0.00000 0.00000 0.00452
16 9PY 0.00000 0.00000 0.01519 0.00000 0.00000
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28 2 O 1S -0.00022 0.00000 0.00000 0.00228 0.00000
29 2S 0.00245 0.00000 0.00000 -0.02182 0.00000
30 3S 0.01631 0.00000 0.00000 -0.03629 0.00000
31 4S 0.00821 0.00000 0.00000 0.00139 0.00000
32 5PX 0.00000 -0.01292 0.00000 0.00000 -0.00220
33 5PY 0.00000 0.00000 -0.00174 0.00000 0.00000
34 5PZ 0.05575 0.00000 0.00000 0.01491 0.00000
35 6PX 0.00000 -0.04569 0.00000 0.00000 -0.00849
36 6PY 0.00000 0.00000 -0.00504 0.00000 0.00000
37 6PZ 0.11850 0.00000 0.00000 0.02535 0.00000
38 7PX 0.00000 -0.02404 0.00000 0.00000 -0.00470
39 7PY 0.00000 0.00000 -0.00566 0.00000 0.00000
40 7PZ 0.00047 0.00000 0.00000 -0.00042 0.00000
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44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.01168 0.00000 0.00000 -0.00004 0.00000
47 9D+1 0.00000 0.00285 0.00000 0.00000 -0.00006
48 9D-1 0.00000 0.00000 0.00622 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00153
17 9PZ 0.00000 0.00103
18 10D 0 0.00000 0.00000 0.01300
19 10D+1 0.00000 0.00000 0.00000 0.00487
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00257
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00017 -0.00021 0.00000 0.00000
29 2S 0.00000 -0.00174 0.00328 0.00000 0.00000
30 3S 0.00000 -0.00483 0.00644 0.00000 0.00000
31 4S 0.00000 -0.00210 0.00054 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 0.00449 0.00000
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34 5PZ 0.00000 0.00020 0.01372 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 0.01027 0.00000
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39 7PY -0.00073 0.00000 0.00000 0.00000 0.00009
40 7PZ 0.00000 0.00046 -0.00018 0.00000 0.00000
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42 8D+1 0.00000 0.00000 0.00000 0.00017 0.00000
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44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00015 0.00076 0.00000 0.00000
47 9D+1 0.00000 0.00000 0.00000 0.00107 0.00000
48 9D-1 0.00007 0.00000 0.00000 0.00000 0.00080
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00413
24 11D+1 0.00000 0.00000 0.00000 0.00080
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00015
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 0.00133 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00893 0.00000 0.00000
30 3S 0.00000 0.00000 -0.01406 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00129 0.00000 0.00000
32 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00140
34 5PZ 0.00000 0.00000 -0.00362 0.00000 0.00000
35 6PX 0.00000 0.00000 0.00000 -0.00012 0.00000
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00262
37 6PZ 0.00000 0.00000 -0.00062 0.00000 0.00000
38 7PX 0.00000 0.00000 0.00000 0.00039 0.00000
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008
40 7PZ 0.00000 0.00000 0.00042 0.00000 0.00000
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
42 8D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
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44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00000 0.00000 0.00036 0.00000 0.00000
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49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 O 1S 0.00000 0.00000 2.09379
29 2S 0.00000 0.00000 -0.04367 0.49152
30 3S 0.00000 0.00000 -0.05369 0.47275 0.73009
31 4S 0.00000 0.00000 -0.00262 0.02746 0.06624
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4S 0.01667
32 5PX 0.00000 0.89713
33 5PY 0.00000 0.00000 0.50475
34 5PZ 0.00000 0.00000 0.00000 0.46986
35 6PX 0.00000 0.31738 0.00000 0.00000 0.44797
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49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 6PY 0.22260
37 6PZ 0.00000 0.27946
38 7PX 0.00000 0.00000 0.01043
39 7PY 0.00889 0.00000 0.00000 0.00134
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41 8D 0 0.00138
42 8D+1 0.00000 0.00048
43 8D-1 0.00000 0.00000 0.00041
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.00121 0.00000 0.00000 0.00000 0.00000
47 9D+1 0.00000 0.00053 0.00000 0.00000 0.00000
48 9D-1 0.00000 0.00000 0.00047 0.00000 0.00000
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 9D 0 0.00427
47 9D+1 0.00000 0.00230
48 9D-1 0.00000 0.00000 0.00209
49 9D+2 0.00000 0.00000 0.00000 0.00002
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 2.00011 1.00005 1.00005 0.00000
2 2S 2.00684 1.00342 1.00342 0.00000
3 3S 0.98499 0.49250 0.49250 0.00000
4 4S 0.88037 0.44018 0.44018 0.00000
5 5S 0.00688 0.00344 0.00344 0.00000
6 6PX 2.00052 1.00026 1.00026 0.00000
7 6PY 2.00037 1.00020 1.00017 0.00003
8 6PZ 1.99895 0.99947 0.99947 0.00000
9 7PX 1.19256 0.59628 0.59628 0.00000
10 7PY 1.12126 0.58857 0.53269 0.05587
11 7PZ 0.62791 0.31396 0.31396 0.00000
12 8PX 0.77283 0.38641 0.38641 0.00000
13 8PY 0.75391 0.38973 0.36418 0.02556
14 8PZ 0.08828 0.04414 0.04414 0.00000
15 9PX 0.02572 0.01286 0.01286 0.00000
16 9PY 0.02048 0.01033 0.01015 0.00018
17 9PZ -0.01131 -0.00565 -0.00565 0.00000
18 10D 0 0.04436 0.02218 0.02218 0.00000
19 10D+1 0.02125 0.01063 0.01063 0.00000
20 10D-1 0.01028 0.00879 0.00150 0.00729
21 10D+2 0.00001 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.02625 -0.01313 -0.01313 0.00000
24 11D+1 0.00035 0.00018 0.00018 0.00000
25 11D-1 -0.00454 -0.00390 -0.00064 -0.00325
26 11D+2 0.00001 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 O 1S 1.99929 0.99964 0.99964 0.00000
29 2S 0.89763 0.44881 0.44881 0.00000
30 3S 1.10079 0.55039 0.55039 0.00000
31 4S 0.08517 0.04259 0.04259 0.00000
32 5PX 1.21236 0.60618 0.60618 0.00000
33 5PY 0.67534 0.63634 0.03899 0.59735
34 5PZ 0.72418 0.36209 0.36209 0.00000
35 6PX 0.74184 0.37092 0.37092 0.00000
36 6PY 0.39840 0.35516 0.04324 0.31191
37 6PZ 0.56348 0.28174 0.28174 0.00000
38 7PX 0.01915 0.00958 0.00958 0.00000
39 7PY 0.00479 0.00627 -0.00148 0.00775
40 7PZ 0.00464 0.00232 0.00232 0.00000
41 8D 0 0.00728 0.00364 0.00364 0.00000
42 8D+1 0.00218 0.00109 0.00109 0.00000
43 8D-1 0.00240 0.00119 0.00121 -0.00002
44 8D+2 0.00000 0.00000 0.00000 0.00000
45 8D-2 0.00000 0.00000 0.00000 0.00000
46 9D 0 0.01639 0.00819 0.00819 0.00000
47 9D+1 0.01123 0.00561 0.00561 0.00000
48 9D-1 0.01731 0.00732 0.00999 -0.00267
49 9D+2 0.00002 0.00001 0.00001 0.00000
50 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.623428 -0.107300
2 O -0.107300 8.591172
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.165061 -0.079385
2 O -0.079385 0.993708
Mulliken charges and spin densities:
1 2
1 Cl 0.483872 0.085677
2 O -0.483872 0.914323
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.483872 0.085677
2 O -0.483872 0.914323
Electronic spatial extent (au): <R**2>= 88.4723
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.7174 Tot= 0.7174
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.3919 YY= -17.1706 ZZ= -17.1594
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.8179 YY= 0.4033 ZZ= 0.4146
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4258 XYY= 0.0000
XXY= 0.0000 XXZ= -0.7887 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5532 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -18.7180 YYYY= -17.0464 ZZZZ= -67.9910 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.9607 XXZZ= -16.3191 YYZZ= -14.3682
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.518827533427D+01 E-N=-1.361869747172D+03 KE= 5.342787919984D+02
Symmetry A1 KE= 4.348142159060D+02
Symmetry A2 KE= 1.408643465783D-36
Symmetry B1 KE= 5.099404575406D+01
Symmetry B2 KE= 4.847053033824D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.916890 137.134924
2 O -20.712517 29.213471
3 O -10.639351 21.783646
4 O -8.107376 20.619868
5 O -8.104756 20.652446
6 O -8.101757 20.657447
7 O -1.475353 2.831849
8 O -1.068027 3.295419
9 O -0.733588 2.238823
10 O -0.666618 2.527931
11 O -0.660671 2.225805
12 O -0.483923 2.600753
13 O -0.459161 2.714029
14 V 0.067114 0.753500
15 V 0.125680 0.394215
16 V 0.128268 0.265988
17 V 0.131380 0.261810
18 V 0.185532 1.892987
19 V 0.214205 0.459113
20 V 0.224132 0.352166
21 V 0.234691 0.385885
22 V 0.391692 0.851367
23 V 0.438730 0.764137
24 V 0.438840 0.763947
25 V 0.518580 1.007200
26 V 0.530981 1.032350
27 V 0.687715 2.140705
28 V 0.866012 2.165743
29 V 0.866156 3.246486
30 V 0.874045 3.215546
31 V 0.981313 1.232120
32 V 0.981687 1.221612
33 V 1.082821 2.801850
34 V 1.108908 1.662526
35 V 1.132199 1.668179
36 V 1.318074 3.013314
37 V 1.347677 2.414611
38 V 1.348085 2.404004
39 V 1.349997 3.035321
40 V 1.357070 3.477622
41 V 1.493651 3.420285
42 V 1.499302 2.983829
43 V 1.530990 3.027262
44 V 1.724233 3.968250
45 V 2.786228 5.555767
46 V 3.460086 4.795409
47 V 3.466768 4.790280
48 V 3.563012 4.929656
49 V 3.613530 4.930069
50 V 3.617089 5.041719
Total kinetic energy from orbitals= 5.369928207070D+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 -0.321630 0.565961 -0.244331
2 Atom -1.812450 3.625334 -1.812884
--------------------------------------------------------
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 -0.3216 -16.833 -6.007 -5.615 1.0000 0.0000 0.0000
1 Cl(35) Bbb -0.2443 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000
Bcc 0.5660 29.621 10.570 9.881 0.0000 1.0000 0.0000
Baa -1.8129 131.179 46.808 43.757 0.0000 0.0000 1.0000
2 O(17) Bbb -1.8125 131.148 46.797 43.746 1.0000 0.0000 0.0000
Bcc 3.6253 -262.327 -93.605 -87.503 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 15:36:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1O1(2)\LOOS\05-Ap
r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf
print\\G2\\0,2\Cl\O,1,1.59262773\\Version=ES64L-G09RevD.01\HF=-534.262
6927\MP2=-534.5850933\MP3=-534.6023726\PUHF=-534.2626927\PMP2-0=-534.5
850933\MP4SDQ=-534.6087697\CCSD=-534.6128779\CCSD(T)=-534.6243588\RMSD
=8.812e-10\PG=C*V [C*(O1Cl1)]\\@
A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS.
A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE
MEASUREMENTS ON PURE COMPOUNDS.
AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE
MEASUREMENTS ON IMPURE COMPOUNDS.
Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds.
File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 15:36:44 2019.
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