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srDFT_G2/Ref/Molecules/g09/VDZ/ClO.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
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/41496/Gau-39894.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39895.
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
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:54:12 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 Mon Mar 25 23:54:12 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 Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 72 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 P 6 bf 5 - 7 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 6 P 6 bf 8 - 10 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.963081677229
0.1620000000D+00 0.1000000000D+01
Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.963081677229
0.6000000000D+00 0.1000000000D+01
Atom O2 Shell 9 S 7 bf 19 - 19 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 10 S 7 bf 20 - 20 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 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.046548564111
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 12 P 3 bf 22 - 24 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 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 -2.046548564111
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.046548564111
0.1185000000D+01 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 104 primitive gaussians, 34 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 Mon Mar 25 23:54:12 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= 32 RedAO= T EigKep= 7.76D-02 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:54:12 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.62D-01 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= -533.790109824900
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) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG)
Leave Link 401 at Mon Mar 25 23:54:12 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=1013674.
IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
LenX= 33452861 LenY= 33451264
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -534.103061607427
DIIS: error= 6.82D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.103061607427 IErMin= 1 ErrMin= 6.82D-02
ErrMax= 6.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-01 BMatP= 1.54D-01
IDIUse=3 WtCom= 3.18D-01 WtEn= 6.82D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.320 Goal= None Shift= 0.000
GapD= 0.320 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.53D-02 MaxDP=2.26D-01 OVMax= 1.84D-01
Cycle 2 Pass 1 IDiag 1:
E= -534.154066718645 Delta-E= -0.051005111218 Rises=F Damp=T
DIIS: error= 2.74D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.154066718645 IErMin= 2 ErrMin= 2.74D-02
ErrMax= 2.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-02 BMatP= 1.54D-01
IDIUse=3 WtCom= 7.26D-01 WtEn= 2.74D-01
Coeff-Com: 0.587D-01 0.941D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.426D-01 0.957D+00
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=3.27D-03 MaxDP=4.68D-02 DE=-5.10D-02 OVMax= 9.11D-02
Cycle 3 Pass 1 IDiag 1:
E= -534.225439565424 Delta-E= -0.071372846779 Rises=F Damp=F
DIIS: error= 5.39D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.225439565424 IErMin= 3 ErrMin= 5.39D-03
ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-04 BMatP= 2.51D-02
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02
Coeff-Com: -0.322D-01 0.598D-01 0.972D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.304D-01 0.566D-01 0.974D+00
Gap= 0.311 Goal= None Shift= 0.000
RMSDP=3.25D-03 MaxDP=5.88D-02 DE=-7.14D-02 OVMax= 6.12D-03
Cycle 4 Pass 1 IDiag 1:
E= -534.237084472512 Delta-E= -0.011644907088 Rises=F Damp=F
DIIS: error= 9.97D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.237084472512 IErMin= 3 ErrMin= 5.39D-03
ErrMax= 9.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 6.92D-04
IDIUse=3 WtCom= 9.10D-02 WtEn= 9.09D-01
Coeff-Com: 0.104D+00-0.206D+00 0.267D+00 0.835D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.945D-02-0.188D-01 0.243D-01 0.985D+00
Gap= 0.315 Goal= None Shift= 0.000
RMSDP=2.59D-03 MaxDP=2.79D-02 DE=-1.16D-02 OVMax= 3.19D-02
Cycle 5 Pass 1 IDiag 1:
E= -534.244705623795 Delta-E= -0.007621151284 Rises=F Damp=F
DIIS: error= 2.51D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.244705623795 IErMin= 5 ErrMin= 2.51D-03
ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.92D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02
Coeff-Com: 0.558D-02-0.831D-02 0.194D+00 0.191D+00 0.618D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.544D-02-0.811D-02 0.189D+00 0.186D+00 0.627D+00
Gap= 0.306 Goal= None Shift= 0.000
RMSDP=1.27D-03 MaxDP=2.06D-02 DE=-7.62D-03 OVMax= 5.37D-03
Cycle 6 Pass 1 IDiag 1:
E= -534.246534605446 Delta-E= -0.001828981651 Rises=F Damp=F
DIIS: error= 6.58D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.246534605446 IErMin= 5 ErrMin= 2.51D-03
ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 2.13D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02
Coeff-Com: 0.341D-02-0.134D-02 0.280D+00-0.372D+00 0.284D+00 0.805D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.332D-02-0.131D-02 0.273D+00-0.362D+00 0.277D+00 0.810D+00
Gap= 0.309 Goal= None Shift= 0.000
RMSDP=9.25D-04 MaxDP=1.13D-02 DE=-1.83D-03 OVMax= 1.06D-02
Cycle 7 Pass 1 IDiag 1:
E= -534.248610589334 Delta-E= -0.002075983887 Rises=F Damp=F
DIIS: error= 4.73D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.248610589334 IErMin= 5 ErrMin= 2.51D-03
ErrMax= 4.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-04 BMatP= 2.13D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02
Coeff-Com: -0.206D-01 0.430D-01 0.715D-02 0.154D-01 0.497D-01-0.328D+01
Coeff-Com: 0.418D+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: -0.201D-01 0.419D-01 0.697D-02 0.150D-01 0.485D-01-0.320D+01
Coeff: 0.410D+01
Gap= 0.316 Goal= None Shift= 0.000
RMSDP=2.79D-03 MaxDP=3.15D-02 DE=-2.08D-03 OVMax= 3.23D-02
Cycle 8 Pass 1 IDiag 1:
E= -534.251073311607 Delta-E= -0.002462722274 Rises=F Damp=F
DIIS: error= 1.03D-03 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.251073311607 IErMin= 8 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 2.13D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
Coeff-Com: -0.195D-01 0.387D-01-0.354D-01 0.152D+00 0.150D+00-0.678D+00
Coeff-Com: 0.454D+00 0.938D+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 0.100D+01
Coeff: -0.193D-01 0.383D-01-0.350D-01 0.151D+00 0.148D+00-0.671D+00
Coeff: 0.449D+00 0.939D+00
Gap= 0.314 Goal= None Shift= 0.000
RMSDP=4.14D-04 MaxDP=6.86D-03 DE=-2.46D-03 OVMax= 1.87D-03
Cycle 9 Pass 1 IDiag 1:
E= -534.251115851366 Delta-E= -0.000042539759 Rises=F Damp=F
DIIS: error= 3.84D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -534.251115851366 IErMin= 9 ErrMin= 3.84D-04
ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-06 BMatP= 1.84D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03
Coeff-Com: -0.921D-02 0.186D-01-0.185D-01-0.226D-01 0.321D-01-0.841D-01
Coeff-Com: 0.890D-01 0.127D+00 0.867D+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: -0.918D-02 0.186D-01-0.184D-01-0.225D-01 0.320D-01-0.837D-01
Coeff: 0.887D-01 0.127D+00 0.868D+00
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=2.02D-04 MaxDP=3.27D-03 DE=-4.25D-05 OVMax= 1.28D-03
Cycle 10 Pass 1 IDiag 1:
E= -534.251121042586 Delta-E= -0.000005191219 Rises=F Damp=F
DIIS: error= 3.89D-04 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -534.251121042586 IErMin= 9 ErrMin= 3.84D-04
ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 3.42D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03
Coeff-Com: -0.284D-02 0.585D-02-0.199D-02-0.163D-01 0.629D-02-0.720D-01
Coeff-Com: 0.121D+00-0.299D+00 0.209D-01 0.124D+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: -0.283D-02 0.583D-02-0.198D-02-0.162D-01 0.627D-02-0.717D-01
Coeff: 0.120D+00-0.298D+00 0.208D-01 0.124D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=6.13D-05 MaxDP=8.17D-04 DE=-5.19D-06 OVMax= 4.31D-04
Cycle 11 Pass 1 IDiag 1:
E= -534.251125258515 Delta-E= -0.000004215929 Rises=F Damp=F
DIIS: error= 1.15D-04 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.251125258515 IErMin=11 ErrMin= 1.15D-04
ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.61D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
Coeff-Com: -0.805D-03 0.160D-02-0.341D-02 0.159D-02 0.655D-02-0.373D-01
Coeff-Com: 0.373D-01 0.266D-01 0.806D-01-0.543D+00 0.143D+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: -0.804D-03 0.159D-02-0.340D-02 0.158D-02 0.654D-02-0.373D-01
Coeff: 0.373D-01 0.266D-01 0.805D-01-0.542D+00 0.143D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=1.91D-05 MaxDP=2.67D-04 DE=-4.22D-06 OVMax= 1.38D-04
Cycle 12 Pass 1 IDiag 1:
E= -534.251125724192 Delta-E= -0.000000465678 Rises=F Damp=F
DIIS: error= 4.63D-05 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.251125724192 IErMin=12 ErrMin= 4.63D-05
ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 2.36D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02
Coeff-Com: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01
Coeff: 0.345D-04-0.840D-04 0.457D-03-0.284D-03-0.136D-02-0.880D-02
Coeff: 0.156D-01 0.521D-03 0.138D-01-0.497D-01-0.353D+00 0.138D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=1.60D-05 MaxDP=2.17D-04 DE=-4.66D-07 OVMax= 1.61D-04
Cycle 13 Pass 1 IDiag 1:
E= -534.251125842075 Delta-E= -0.000000117883 Rises=F Damp=F
DIIS: error= 1.75D-06 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -534.251125842075 IErMin=13 ErrMin= 1.75D-06
ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 4.28D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02
Coeff-Com: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00
Coeff-Com: 0.115D+01
Coeff: -0.204D-04 0.482D-04-0.141D-03-0.740D-04 0.390D-03 0.145D-02
Coeff: -0.271D-02-0.261D-02 0.193D-02 0.154D-01 0.500D-01-0.213D+00
Coeff: 0.115D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=5.18D-07 MaxDP=6.50D-06 DE=-1.18D-07 OVMax= 7.08D-06
Cycle 14 Pass 1 IDiag 1:
E= -534.251125842156 Delta-E= -0.000000000080 Rises=F Damp=F
DIIS: error= 9.53D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -534.251125842156 IErMin=14 ErrMin= 9.53D-07
ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.38D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03
Coeff-Com: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01
Coeff-Com: 0.585D-02 0.106D+01
Coeff: 0.115D-05-0.187D-05-0.466D-05 0.224D-04 0.358D-04 0.116D-03
Coeff: -0.338D-03-0.165D-03-0.529D-03 0.205D-02 0.116D-01-0.758D-01
Coeff: 0.585D-02 0.106D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=3.57D-07 MaxDP=5.03D-06 DE=-8.03D-11 OVMax= 3.49D-06
Cycle 15 Pass 1 IDiag 1:
E= -534.251125842200 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 1.46D-07 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -534.251125842200 IErMin=15 ErrMin= 1.46D-07
ErrMax= 1.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 1.85D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03
Coeff-Com: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01
Coeff-Com: -0.424D-01-0.159D+00 0.119D+01
Coeff: 0.747D-06-0.166D-05 0.329D-05 0.215D-05-0.140D-04-0.105D-03
Coeff: 0.152D-03 0.125D-03 0.845D-04-0.963D-03-0.208D-02 0.151D-01
Coeff: -0.424D-01-0.159D+00 0.119D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=6.30D-08 MaxDP=7.43D-07 DE=-4.46D-11 OVMax= 6.85D-07
Cycle 16 Pass 1 IDiag 1:
E= -534.251125842201 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.46D-08 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -534.251125842201 IErMin=16 ErrMin= 1.46D-08
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-15 BMatP= 7.03D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.09D-15
Inversion failed. Reducing to 15 matrices.
Coeff-Com: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04
Coeff-Com: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02
Coeff-Com: -0.156D-01-0.111D+00 0.112D+01
Coeff: 0.358D-07-0.233D-06-0.275D-05 0.646D-07 0.169D-04-0.117D-04
Coeff: -0.385D-04 0.624D-04 0.626D-04-0.142D-03 0.101D-02 0.468D-02
Coeff: -0.156D-01-0.111D+00 0.112D+01
Gap= 0.313 Goal= None Shift= 0.000
RMSDP=9.85D-09 MaxDP=1.55D-07 DE=-6.82D-13 OVMax= 5.28D-08
SCF Done: E(ROHF) = -534.251125842 A.U. after 16 cycles
NFock= 16 Conv=0.98D-08 -V/T= 1.9997
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.344313237066D+02 PE=-1.362187797608D+03 EE= 2.483170727246D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3
(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= 1.62D-01 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 2.81D-04
Largest core mixing into a valence orbital is 1.59D-04
Largest valence mixing into a core orbital is 2.84D-04
Largest core mixing into a valence orbital is 1.57D-04
Range of M.O.s used for correlation: 7 32
NBasis= 32 NAE= 13 NBE= 12 NFC= 6 NFV= 0
NROrb= 26 NOA= 7 NOB= 6 NVA= 19 NVB= 20
Singles contribution to E2= -0.3613427082D-02
Leave Link 801 at Mon Mar 25 23:54:13 2019, MaxMem= 33554432 cpu: 0.3
(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= 33357810
LASXX= 12179 LTotXX= 12179 LenRXX= 12179
LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290
NonZer= 116480 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 841365
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= 33357810
LASXX= 10883 LTotXX= 10883 LenRXX= 92820
LTotAB= 7184 MaxLAS= 92820 LenRXY= 7184
NonZer= 99840 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 820900
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 = 0.1220271984D-01 E2= -0.4160608893D-01
alpha-beta T2 = 0.6603624823D-01 E2= -0.2096434004D+00
beta-beta T2 = 0.1196051304D-01 E2= -0.3369839729D-01
ANorm= 0.1044899912D+01
E2 = -0.2885613137D+00 EUMP2 = -0.53453968715588D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.53425112584D+03 E(PMP2)= -0.53453968716D+03
Leave Link 804 at Mon Mar 25 23:54:14 2019, MaxMem= 33554432 cpu: 0.4
(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=963130.
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= 528 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)= 0.23222555D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.7510915D-02 conv= 1.00D-05.
RLE energy= -0.2834206738
E3= -0.18007718D-01 EROMP3= -0.53455769487D+03
E4(SDQ)= -0.56101922D-02 ROMP4(SDQ)= -0.53456330507D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28332509 E(Corr)= -534.53445094
NORM(A)= 0.10429616D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.5449917D-01 conv= 1.00D-05.
RLE energy= -0.2870293512
DE(Corr)= -0.30104105 E(CORR)= -534.55216689 Delta=-1.77D-02
NORM(A)= 0.10441872D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.9534834D-01 conv= 1.00D-05.
RLE energy= -0.2978118990
DE(Corr)= -0.30283188 E(CORR)= -534.55395772 Delta=-1.79D-03
NORM(A)= 0.10494910D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.8672491D-01 conv= 1.00D-05.
RLE energy= -0.4276955355
DE(Corr)= -0.30651163 E(CORR)= -534.55763747 Delta=-3.68D-03
NORM(A)= 0.13209811D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.3144855D+00 conv= 1.00D-05.
RLE energy= -0.3408835237
DE(Corr)= -0.35749057 E(CORR)= -534.60861641 Delta=-5.10D-02
NORM(A)= 0.11130001D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.3358145D-01 conv= 1.00D-05.
RLE energy= -0.3141170479
DE(Corr)= -0.32619629 E(CORR)= -534.57732214 Delta= 3.13D-02
NORM(A)= 0.10708714D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.7637593D-02 conv= 1.00D-05.
RLE energy= -0.3151593136
DE(Corr)= -0.31479136 E(CORR)= -534.56591720 Delta= 1.14D-02
NORM(A)= 0.10739640D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 5.8033253D-03 conv= 1.00D-05.
RLE energy= -0.3153817018
DE(Corr)= -0.31523645 E(CORR)= -534.56636229 Delta=-4.45D-04
NORM(A)= 0.10750178D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.5637718D-03 conv= 1.00D-05.
RLE energy= -0.3153362637
DE(Corr)= -0.31536607 E(CORR)= -534.56649192 Delta=-1.30D-04
NORM(A)= 0.10748801D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.2232164D-03 conv= 1.00D-05.
RLE energy= -0.3153181069
DE(Corr)= -0.31532993 E(CORR)= -534.56645577 Delta= 3.61D-05
NORM(A)= 0.10748408D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.8842300D-04 conv= 1.00D-05.
RLE energy= -0.3153153476
DE(Corr)= -0.31531957 E(CORR)= -534.56644542 Delta= 1.04D-05
NORM(A)= 0.10748140D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.3797177D-04 conv= 1.00D-05.
RLE energy= -0.3153177149
DE(Corr)= -0.31531638 E(CORR)= -534.56644223 Delta= 3.19D-06
NORM(A)= 0.10748175D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 5.7651571D-05 conv= 1.00D-05.
RLE energy= -0.3153169546
DE(Corr)= -0.31531690 E(CORR)= -534.56644274 Delta=-5.13D-07
NORM(A)= 0.10748201D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 2.4115134D-05 conv= 1.00D-05.
RLE energy= -0.3153175064
DE(Corr)= -0.31531735 E(CORR)= -534.56644319 Delta=-4.54D-07
NORM(A)= 0.10748206D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 1.1009670D-05 conv= 1.00D-05.
RLE energy= -0.3153171577
DE(Corr)= -0.31531725 E(CORR)= -534.56644309 Delta= 1.05D-07
NORM(A)= 0.10748203D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 120
NAB= 42 NAA= 21 NBB= 15.
Norm of the A-vectors is 3.2885636D-06 conv= 1.00D-05.
RLE energy= -0.3153171902
DE(Corr)= -0.31531723 E(CORR)= -534.56644307 Delta= 1.85D-08
NORM(A)= 0.10748200D+01
CI/CC converged in 16 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 3.29D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
BB 11 13 0.187557D+00
Largest amplitude= 1.88D-01
Time for triples= 6.69 seconds.
T4(CCSD)= -0.92536857D-02
T5(CCSD)= 0.15894321D-02
CCSD(T)= -0.53457410732D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:54:40 2019, MaxMem= 33554432 cpu: 11.5
(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) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582
Alpha occ. eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135
Alpha occ. eigenvalues -- -0.65262 -0.47991 -0.45529
Alpha virt. eigenvalues -- 0.13616 0.69619 0.71681 0.72444 0.78175
Alpha virt. eigenvalues -- 0.88559 0.90825 0.92895 0.92895 1.07944
Alpha virt. eigenvalues -- 1.19011 1.23528 1.37252 1.84737 2.81910
Alpha virt. eigenvalues -- 2.82062 2.90506 2.96230 3.38669
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.90604 -20.69870 -10.63094 -8.09912 -8.09582
1 1 Cl 1S 1.00143 -0.00001 -0.27927 -0.00205 0.00000
2 2S -0.00499 -0.00015 1.03639 0.00753 0.00000
3 3S 0.00077 -0.00031 0.03454 -0.00101 0.00000
4 4S -0.00044 0.00178 -0.00939 0.00024 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99974
7 5PZ -0.00006 0.00004 -0.00674 0.99888 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00040
10 6PZ 0.00001 -0.00035 -0.00129 0.00305 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00143
13 7PZ 0.00003 -0.00120 0.00061 0.00056 0.00000
14 8D 0 0.00000 0.00026 0.00047 -0.00060 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00038
17 8D+2 0.00000 -0.00001 -0.00002 0.00003 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.99730 -0.00002 0.00016 0.00000
20 2S -0.00001 0.01484 0.00012 -0.00036 0.00000
21 3S 0.00006 -0.00460 0.00052 0.00017 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00005
24 4PZ -0.00001 0.00148 0.00009 -0.00051 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.00000 0.00000 0.00000 0.00000 -0.00022
27 5PZ 0.00000 -0.00166 -0.00047 0.00003 0.00000
28 6D 0 -0.00003 -0.00024 -0.00070 -0.00021 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00007
31 6D+2 0.00000 0.00028 -0.00001 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.09293 -1.46958 -1.06352 -0.72716 -0.66135
1 1 Cl 1S 0.00000 0.04083 0.07216 0.00000 -0.01493
2 2S 0.00000 -0.14268 -0.25688 0.00000 0.06663
3 3S 0.00000 0.24684 0.44699 0.00000 -0.07563
4 4S 0.00000 0.18653 0.48879 0.00000 -0.25136
5 5PX 0.99986 0.00000 0.00000 -0.14555 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.06242 -0.03238 0.00000 0.18713
8 6PX 0.00000 0.00000 0.00000 0.35006 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.12939 0.06970 0.00000 -0.44806
11 7PX 0.00155 0.00000 0.00000 0.21535 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.01499 0.03244 0.00000 -0.18087
14 8D 0 0.00000 0.04562 -0.00942 0.00000 0.07363
15 8D+1 -0.00039 0.00000 0.00000 -0.04478 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00134 -0.00057 0.00000 -0.00119
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 -0.18528 0.12283 0.00000 0.05102
20 2S 0.00000 0.40246 -0.27297 0.00000 -0.11710
21 3S 0.00000 0.42016 -0.36232 0.00000 -0.19106
22 4PX 0.00014 0.00000 0.00000 0.53853 0.00000
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.10675 0.11966 0.00000 0.45833
25 5PX -0.00019 0.00000 0.00000 0.36267 0.00000
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.05487 0.05117 0.00000 0.31882
28 6D 0 0.00000 0.01755 0.00933 0.00000 0.02823
29 6D+1 0.00009 0.00000 0.00000 0.02298 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00092 -0.00085 0.00000 -0.00009
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.65262 -0.47991 -0.45529 0.13616 0.69619
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01982 0.01793
2 2S 0.00000 0.00000 0.00000 0.09975 0.06433
3 3S 0.00000 0.00000 0.00000 -0.09287 0.31414
4 4S 0.00000 0.00000 0.00000 -0.53239 -0.54260
5 5PX 0.00000 -0.23337 0.00000 0.00000 0.00000
6 5PY -0.25863 0.00000 0.08822 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.16467 0.30130
8 6PX 0.00000 0.58339 0.00000 0.00000 0.00000
9 6PY 0.63304 0.00000 -0.22755 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.38974 -1.17581
11 7PX 0.00000 0.44169 0.00000 0.00000 0.00000
12 7PY 0.44892 0.00000 -0.20421 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.92177 1.40499
14 8D 0 0.00000 0.00000 0.00000 0.13297 0.02425
15 8D+1 0.00000 0.03183 0.00000 0.00000 0.00000
16 8D-1 -0.02800 0.00000 -0.04132 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00301 0.00253
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00000 -0.06648 -0.00402
20 2S 0.00000 0.00000 0.00000 0.11022 -0.07918
21 3S 0.00000 0.00000 0.00000 0.62628 0.62525
22 4PX 0.00000 -0.40145 0.00000 0.00000 0.00000
23 4PY 0.14919 0.00000 0.67827 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 0.39260 -0.28902
25 5PX 0.00000 -0.32759 0.00000 0.00000 0.00000
26 5PY 0.08863 0.00000 0.45424 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.59305 0.20332
28 6D 0 0.00000 0.00000 0.00000 0.00343 0.07070
29 6D+1 0.00000 -0.00188 0.00000 0.00000 0.00000
30 6D-1 0.01839 0.00000 0.01525 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 -0.00133 0.00073
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.71681 0.72444 0.78175 0.88559 0.90825
1 1 Cl 1S 0.00000 0.00000 -0.11274 0.00000 0.00000
2 2S 0.00000 0.00000 -0.23631 0.00000 0.00000
3 3S 0.00000 0.00000 -1.75950 0.00000 0.00000
4 4S 0.00000 0.00000 1.89145 0.00000 0.00000
5 5PX 0.00000 0.29031 0.00000 0.00000 -0.04765
6 5PY 0.29074 0.00000 0.00000 -0.05783 0.00000
7 5PZ 0.00000 0.00000 0.05447 0.00000 0.00000
8 6PX 0.00000 -1.17217 0.00000 0.00000 0.19219
9 6PY -1.17173 0.00000 0.00000 0.22146 0.00000
10 6PZ 0.00000 0.00000 -0.20228 0.00000 0.00000
11 7PX 0.00000 1.22537 0.00000 0.00000 -0.15056
12 7PY 1.22072 0.00000 0.00000 -0.14585 0.00000
13 7PZ 0.00000 0.00000 0.07162 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.25498 0.00000 0.00000
15 8D+1 0.00000 0.16232 0.00000 0.00000 0.87823
16 8D-1 0.17287 0.00000 0.00000 0.87404 0.00000
17 8D+2 0.00000 0.00000 -0.01059 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.01080 0.00000 0.00000
20 2S 0.00000 0.00000 -0.09291 0.00000 0.00000
21 3S 0.00000 0.00000 -0.11548 0.00000 0.00000
22 4PX 0.00000 -0.03496 0.00000 0.00000 0.43424
23 4PY -0.03380 0.00000 0.00000 0.42699 0.00000
24 4PZ 0.00000 0.00000 0.04395 0.00000 0.00000
25 5PX 0.00000 -0.11424 0.00000 0.00000 -0.23810
26 5PY -0.11139 0.00000 0.00000 -0.25426 0.00000
27 5PZ 0.00000 0.00000 -0.07384 0.00000 0.00000
28 6D 0 0.00000 0.00000 -0.04566 0.00000 0.00000
29 6D+1 0.00000 -0.02330 0.00000 0.00000 -0.06694
30 6D-1 -0.02454 0.00000 0.00000 -0.06716 0.00000
31 6D+2 0.00000 0.00000 -0.00052 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.92895 0.92895 1.07944 1.19011 1.23528
1 1 Cl 1S 0.00000 -0.00128 0.01877 0.00000 0.00000
2 2S 0.00000 -0.00418 0.10024 0.00000 0.00000
3 3S 0.00000 -0.02216 0.37361 0.00000 0.00000
4 4S 0.00000 0.03276 -1.02728 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.02373
6 5PY 0.00000 0.00000 0.00000 -0.02156 0.00000
7 5PZ 0.00000 0.00084 -0.03483 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.11970
9 6PY 0.00000 0.00000 0.00000 0.11649 0.00000
10 6PZ 0.00000 -0.00256 0.19666 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.39313
12 7PY 0.00000 0.00000 0.00000 -0.40678 0.00000
13 7PZ 0.00000 -0.01057 0.48142 0.00000 0.00000
14 8D 0 0.00000 0.00297 -0.74566 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.47209
16 8D-1 0.00000 0.00000 0.00000 0.47617 0.00000
17 8D+2 0.00000 0.99915 0.00719 0.00000 0.00000
18 8D-2 0.99924 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00078 -0.08241 0.00000 0.00000
20 2S 0.00000 -0.00219 0.50390 0.00000 0.00000
21 3S 0.00000 -0.00971 0.21154 0.00000 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.84523
23 4PY 0.00000 0.00000 0.00000 -0.83046 0.00000
24 4PZ 0.00000 0.00424 -0.46998 0.00000 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 1.15421
26 5PY 0.00000 0.00000 0.00000 1.16167 0.00000
27 5PZ 0.00000 -0.01276 1.24768 0.00000 0.00000
28 6D 0 0.00000 -0.00016 -0.04077 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07363
30 6D-1 0.00000 0.00000 0.00000 -0.07398 0.00000
31 6D+2 0.00000 0.02270 -0.00351 0.00000 0.00000
32 6D-2 0.02267 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.37252 1.84737 2.81910 2.82062 2.90506
1 1 Cl 1S 0.03026 0.02598 -0.00004 0.00000 0.00000
2 2S 0.11113 0.18973 0.00409 0.00000 0.00000
3 3S 0.55495 0.58755 0.00508 0.00000 0.00000
4 4S -0.51218 -1.65738 -0.03253 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.01404
7 5PZ 0.03560 -0.03123 -0.00386 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02244
10 6PZ -0.27913 0.18319 0.01560 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.11391
13 7PZ 0.41014 1.03429 0.01830 0.00000 0.00000
14 8D 0 -0.71076 -0.48374 -0.01957 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.25617
17 8D+2 0.00016 0.00147 -0.04486 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.04489 0.00000
19 2 O 1S -0.02930 0.00646 -0.00109 0.00000 0.00000
20 2S 0.09918 -1.70711 -0.02176 0.00000 0.00000
21 3S 0.29740 2.72446 0.04520 0.00000 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.00000 0.00000 0.00000 0.00000 -0.06828
24 4PZ 0.82755 -0.16725 -0.00388 0.00000 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.00000 0.00000 0.00000 0.00000 0.14019
27 5PZ -0.59741 1.10690 0.03089 0.00000 0.00000
28 6D 0 0.02838 -0.19520 0.02726 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 1.00931
31 6D+2 -0.00083 -0.00394 0.99962 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.99999 0.00000
31 32
V V
Eigenvalues -- 2.96230 3.38669
1 1 Cl 1S 0.00000 -0.00709
2 2S 0.00000 0.11037
3 3S 0.00000 0.06142
4 4S 0.00000 -0.83734
5 5PX 0.01369 0.00000
6 5PY 0.00000 0.00000
7 5PZ 0.00000 -0.11920
8 6PX -0.02159 0.00000
9 6PY 0.00000 0.00000
10 6PZ 0.00000 0.49030
11 7PX -0.11342 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.44262
14 8D 0 0.00000 -0.54396
15 8D+1 0.25526 0.00000
16 8D-1 0.00000 0.00000
17 8D+2 0.00000 0.00126
18 8D-2 0.00000 0.00000
19 2 O 1S 0.00000 -0.02705
20 2S 0.00000 -0.62373
21 3S 0.00000 1.27406
22 4PX -0.06870 0.00000
23 4PY 0.00000 0.00000
24 4PZ 0.00000 -0.11194
25 5PX 0.14004 0.00000
26 5PY 0.00000 0.00000
27 5PZ 0.00000 0.82225
28 6D 0 0.00000 1.06839
29 6D+1 1.00940 0.00000
30 6D-1 0.00000 0.00000
31 6D+2 0.00000 -0.02640
32 6D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08795
2 2S -0.31981 1.16497
3 3S 0.03459 -0.11929 0.26765
4 4S 0.04883 -0.17865 0.28321 0.33698
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000
14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000
20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000
21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000
28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.07415
7 5PZ 0.00000 1.03777
8 6PX 0.00000 0.00000 0.46288
9 6PY -0.18340 0.00000 0.00000 0.45252
10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237
11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000
12 7PY -0.13269 0.00000 0.00000 0.33065 0.00000
13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524
14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955
15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000
16 8D-1 0.00322 0.00000 0.00000 -0.00832 0.00000
17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932
20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864
21 3S 0.00000 0.00237 0.00000 0.00000 0.00599
22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000
23 4PY 0.02130 0.00000 0.00000 -0.05990 0.00000
24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084
25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000
26 5PY 0.01693 0.00000 0.00000 -0.04726 0.00000
27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638
28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427
29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000
30 6D-1 -0.00334 0.00000 0.00000 0.00817 0.00000
31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.24147
12 7PY 0.00000 0.24323
13 7PZ 0.00000 0.00000 0.03399
14 8D 0 0.00000 0.00000 -0.01431 0.00759
15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302
16 8D-1 0.00000 -0.00413 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000
20 2S 0.00000 0.00000 0.00627 0.01231 0.00000
21 3S 0.00000 0.00000 0.01651 0.00851 0.00000
22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689
23 4PY 0.00000 -0.07154 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000
25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667
26 5PY 0.00000 -0.05297 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000
28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000
29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109
30 6D-1 0.00000 0.00514 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00249
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00011 0.00000 1.04663
20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042
21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY -0.03221 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY -0.02125 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924
28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 -0.00115 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.34433
22 4PX 0.00000 0.45117
23 4PY 0.00000 0.00000 0.48231
24 4PZ -0.08608 0.00000 0.00000 0.23579
25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884
26 5PY 0.00000 0.00000 0.32132 0.00000 0.00000
27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000
28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000
29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895
30 6D-1 0.00000 0.00000 0.01309 0.00000 0.00000
31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.21419
27 5PZ 0.00000 0.10728
28 6D 0 0.00000 0.01044 0.00119
29 6D+1 0.00000 0.00000 0.00000 0.00053
30 6D-1 0.00856 0.00000 0.00000 0.00000 0.00057
31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08795
2 2S -0.31981 1.16497
3 3S 0.03459 -0.11929 0.26765
4 4S 0.04883 -0.17865 0.28321 0.33698
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07538
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00281 0.01242 -0.01446 -0.05092 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.18710
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00680 -0.03061 0.03306 0.12257 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13287
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00429 -0.01761 0.02450 0.05852 0.00000
14 8D 0 -0.00004 0.00130 0.00150 -0.01461 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00130
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00007 0.00023 -0.00050 -0.00023 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00053 -0.00189 0.00500 0.01443 0.00000
20 2S -0.00156 0.00501 -0.01382 -0.02890 0.00000
21 3S -0.00622 0.02093 -0.04377 -0.05071 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.01544
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00612 -0.01534 0.04517 -0.03681 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.02347
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00131 -0.00022 0.01229 -0.04489 0.00000
28 6D 0 0.00113 -0.00375 0.00634 0.00074 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00282
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 -0.00002 0.00007 -0.00014 -0.00022 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 1.06636
7 5PZ 0.00000 1.03777
8 6PX 0.00000 0.00000 0.46288
9 6PY -0.16332 0.00000 0.00000 0.40075
10 6PZ 0.00000 -0.09113 0.00000 0.00000 0.22237
11 7PX 0.00000 0.00000 0.33306 0.00000 0.00000
12 7PY -0.11467 0.00000 0.00000 0.28419 0.00000
13 7PZ 0.00000 -0.03528 0.00000 0.00000 0.08524
14 8D 0 0.00000 0.01633 0.00000 0.00000 -0.03955
15 8D+1 0.00000 0.00000 0.00289 0.00000 0.00000
16 8D-1 0.00687 0.00000 0.00000 -0.01773 0.00000
17 8D+2 0.00000 -0.00026 0.00000 0.00000 0.00067
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 -0.00580 0.00000 0.00000 0.00932
20 2S 0.00000 0.01169 0.00000 0.00000 -0.01864
21 3S 0.00000 0.00237 0.00000 0.00000 0.00599
22 4PX 0.00000 0.00000 -0.04568 0.00000 0.00000
23 4PY -0.03854 0.00000 0.00000 0.09444 0.00000
24 4PZ 0.00000 0.08805 0.00000 0.00000 -0.21084
25 5PX 0.00000 0.00000 -0.06416 0.00000 0.00000
26 5PY -0.02314 0.00000 0.00000 0.05611 0.00000
27 5PZ 0.00000 0.06146 0.00000 0.00000 -0.14638
28 6D 0 0.00000 0.00587 0.00000 0.00000 -0.01427
29 6D+1 0.00000 0.00000 0.00695 0.00000 0.00000
30 6D-1 -0.00468 0.00000 0.00000 0.01164 0.00000
31 6D+2 0.00000 0.00007 0.00000 0.00000 -0.00014
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.24147
12 7PY 0.00000 0.20153
13 7PZ 0.00000 0.00000 0.03399
14 8D 0 0.00000 0.00000 -0.01431 0.00759
15 8D+1 0.00441 0.00000 0.00000 0.00000 0.00302
16 8D-1 0.00000 -0.01257 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00022 -0.00014 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 -0.00366 -0.00559 0.00000
20 2S 0.00000 0.00000 0.00627 0.01231 0.00000
21 3S 0.00000 0.00000 0.01651 0.00851 0.00000
22 4PX -0.06135 0.00000 0.00000 0.00000 -0.03689
23 4PY 0.00000 0.06697 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 -0.08062 0.03749 0.00000
25 5PX -0.06659 0.00000 0.00000 0.00000 -0.02667
26 5PY 0.00000 0.03979 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 -0.05683 0.02550 0.00000
28 6D 0 0.00000 0.00000 -0.00507 0.00279 0.00000
29 6D+1 0.00412 0.00000 0.00000 0.00000 -0.00109
30 6D-1 0.00000 0.00825 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 -0.00002 0.00004 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00078
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00011 0.00000 1.04663
20 2S 0.00000 -0.00025 0.00000 -0.09927 0.25042
21 3S 0.00000 -0.00013 0.00000 -0.13669 0.29030
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY -0.00418 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 -0.00076 0.00000 0.01978 -0.04335
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY -0.00248 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 -0.00048 0.00000 0.01073 -0.02924
28 6D 0 0.00000 -0.00006 0.00000 -0.00091 0.00121
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 -0.00051 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 -0.00001 0.00062
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.34433
22 4PX 0.00000 0.45117
23 4PY 0.00000 0.00000 0.02226
24 4PZ -0.08608 0.00000 0.00000 0.23579
25 5PX 0.00000 0.32682 0.00000 0.00000 0.23884
26 5PY 0.00000 0.00000 0.01322 0.00000 0.00000
27 5PZ -0.05639 0.00000 0.00000 0.15810 0.00000
28 6D 0 -0.00140 0.00000 0.00000 0.01593 0.00000
29 6D+1 0.00000 0.01313 0.00000 0.00000 0.00895
30 6D-1 0.00000 0.00000 0.00274 0.00000 0.00000
31 6D+2 0.00071 0.00000 0.00000 -0.00005 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.00786
27 5PZ 0.00000 0.10728
28 6D 0 0.00000 0.01044 0.00119
29 6D+1 0.00000 0.00000 0.00000 0.00053
30 6D-1 0.00163 0.00000 0.00000 0.00000 0.00034
31 6D+2 0.00000 -0.00002 0.00001 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17591
2 2S -0.17669 2.32993
3 3S -0.00363 -0.03948 0.53530
4 4S 0.00452 -0.10990 0.47783 0.67396
5 5PX 0.00000 0.00000 0.00000 0.00000 2.15075
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.12730
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02380
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00004 0.00070 0.00000
20 2S 0.00000 0.00001 -0.00140 -0.00872 0.00000
21 3S -0.00005 0.00141 -0.01588 -0.03354 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 -0.00007 0.00668 -0.00814 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00077
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00004 -0.00005 0.00958 -0.04086 0.00000
28 6D 0 0.00000 -0.00003 0.00115 0.00009 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 2.14051
7 5PZ 0.00000 2.07555
8 6PX 0.00000 0.00000 0.92577
9 6PY -0.11795 0.00000 0.00000 0.85327
10 6PZ 0.00000 -0.06200 0.00000 0.00000 0.44474
11 7PX 0.00000 0.00000 0.41258 0.00000 0.00000
12 7PY -0.02215 0.00000 0.00000 0.38082 0.00000
13 7PZ 0.00000 -0.00632 0.00000 0.00000 0.10560
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00020
20 2S 0.00000 -0.00005 0.00000 0.00000 0.00399
21 3S 0.00000 -0.00012 0.00000 0.00000 -0.00290
22 4PX 0.00000 0.00000 -0.00228 0.00000 0.00000
23 4PY -0.00001 0.00000 0.00000 0.00086 0.00000
24 4PZ 0.00000 -0.00090 0.00000 0.00000 0.05890
25 5PX 0.00000 0.00000 -0.02009 0.00000 0.00000
26 5PY -0.00010 0.00000 0.00000 0.00139 0.00000
27 5PZ 0.00000 -0.00709 0.00000 0.00000 0.10733
28 6D 0 0.00000 -0.00012 0.00000 0.00000 0.00426
29 6D+1 0.00000 0.00000 0.00075 0.00000 0.00000
30 6D-1 -0.00001 0.00000 0.00000 0.00107 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.48294
12 7PY 0.00000 0.44476
13 7PZ 0.00000 0.00000 0.06799
14 8D 0 0.00000 0.00000 0.00000 0.01518
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00049 -0.00023 0.00000
20 2S 0.00000 0.00000 -0.00440 0.00403 0.00000
21 3S 0.00000 0.00000 -0.01865 0.00356 0.00000
22 4PX -0.01079 0.00000 0.00000 0.00000 0.00502
23 4PY 0.00000 -0.00040 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.02222 0.01496 0.00000
25 5PX -0.04848 0.00000 0.00000 0.00000 0.01176
26 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.03506 0.00921 0.00000
28 6D 0 0.00000 0.00000 0.00025 0.00108 0.00000
29 6D+1 0.00061 0.00000 0.00000 0.00000 0.00030
30 6D-1 0.00000 0.00099 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00328
17 8D+2 0.00000 0.00001
18 8D-2 0.00000 0.00000 0.00000
19 2 O 1S 0.00000 0.00000 0.00000 2.09327
20 2S 0.00000 0.00000 0.00000 -0.04471 0.50084
21 3S 0.00000 0.00000 0.00000 -0.05025 0.45997
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.00247 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.00523 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00023 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 3S 0.68866
22 4PX 0.00000 0.90234
23 4PY 0.00000 0.00000 0.50456
24 4PZ 0.00000 0.00000 0.00000 0.47157
25 5PX 0.00000 0.32765 0.00000 0.00000 0.47768
26 5PY 0.00000 0.00000 0.16770 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.15851 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.22205
27 5PZ 0.00000 0.21456
28 6D 0 0.00000 0.00000 0.00239
29 6D+1 0.00000 0.00000 0.00000 0.00106
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00091
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 2.00009 1.00005 1.00005 0.00000
2 2S 2.00512 1.00256 1.00256 0.00000
3 3S 0.97016 0.48508 0.48508 0.00000
4 4S 0.95593 0.47797 0.47797 0.00000
5 5PX 2.00043 1.00021 1.00021 0.00000
6 5PY 2.00029 1.00016 1.00013 0.00003
7 5PZ 1.99895 0.99948 0.99948 0.00000
8 6PX 1.18943 0.59471 0.59471 0.00000
9 6PY 1.11945 0.58648 0.53297 0.05351
10 6PZ 0.65972 0.32986 0.32986 0.00000
11 7PX 0.81307 0.40653 0.40653 0.00000
12 7PY 0.79922 0.41096 0.38826 0.02270
13 7PZ 0.20224 0.10112 0.10112 0.00000
14 8D 0 0.04781 0.02391 0.02391 0.00000
15 8D+1 0.02312 0.01156 0.01156 0.00000
16 8D-1 0.01121 0.00953 0.00169 0.00784
17 8D+2 0.00001 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 O 1S 1.99911 0.99955 0.99955 0.00000
20 2S 0.90956 0.45478 0.45478 0.00000
21 3S 1.03220 0.51610 0.51610 0.00000
22 4PX 1.22195 0.61098 0.61098 0.00000
23 4PY 0.67519 0.63779 0.03740 0.60040
24 4PZ 0.72373 0.36186 0.36186 0.00000
25 5PX 0.74929 0.37465 0.37465 0.00000
26 5PY 0.39146 0.35355 0.03792 0.31563
27 5PZ 0.48629 0.24315 0.24315 0.00000
28 6D 0 0.00907 0.00453 0.00453 0.00000
29 6D+1 0.00271 0.00136 0.00136 0.00000
30 6D-1 0.00318 0.00154 0.00164 -0.00010
31 6D+2 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.710100 0.086146
2 O 0.086146 8.117607
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.143648 -0.059574
2 O -0.059574 0.975500
Mulliken charges and spin densities:
1 2
1 Cl 0.203753 0.084074
2 O -0.203753 0.915926
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.203753 0.084074
2 O -0.203753 0.915926
Electronic spatial extent (au): <R**2>= 88.0028
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.9067 Tot= 0.9067
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.1000 YY= -16.9837 ZZ= -17.0067
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7365 YY= 0.3798 ZZ= 0.3568
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2811 XYY= 0.0000
XXY= 0.0000 XXZ= -0.7207 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5361 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -17.3269 YYYY= -16.1029 ZZZZ= -66.3844 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.5716 XXZZ= -15.3026 YYZZ= -13.7434
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.518827533427D+01 E-N=-1.362187797294D+03 KE= 5.344313237066D+02
Symmetry A1 KE= 4.349216187691D+02
Symmetry A2 KE= 8.584306791405D-37
Symmetry B1 KE= 5.103778496374D+01
Symmetry B2 KE= 4.847191997372D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.906043 137.133498
2 O -20.698704 29.214742
3 O -10.630936 21.792617
4 O -8.099117 20.619104
5 O -8.095816 20.650249
6 O -8.092931 20.655004
7 O -1.469581 2.833835
8 O -1.063521 3.299778
9 O -0.727155 2.244931
10 O -0.661346 2.567236
11 O -0.652625 2.227131
12 O -0.479910 2.618958
13 O -0.455293 2.717158
14 V 0.136161 2.446514
15 V 0.696193 3.590506
16 V 0.716813 3.050260
17 V 0.724439 3.039664
18 V 0.781748 3.488142
19 V 0.885589 2.528913
20 V 0.908254 2.535133
21 V 0.928947 2.098852
22 V 0.928954 2.098988
23 V 1.079442 2.838844
24 V 1.190107 3.160547
25 V 1.235280 3.240646
26 V 1.372516 3.952213
27 V 1.847366 3.864677
28 V 2.819099 4.152602
29 V 2.820616 4.151819
30 V 2.905062 4.312056
31 V 2.962302 4.311978
32 V 3.386694 5.237974
Total kinetic energy from orbitals= 5.371484821144D+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 -0.309950 0.541884 -0.231935
2 Atom -1.820725 3.641303 -1.820578
--------------------------------------------------------
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 -0.3099 -16.222 -5.788 -5.411 1.0000 0.0000 0.0000
1 Cl(35) Bbb -0.2319 -12.139 -4.331 -4.049 0.0000 0.0000 1.0000
Bcc 0.5419 28.361 10.120 9.460 0.0000 1.0000 0.0000
Baa -1.8207 131.746 47.010 43.946 1.0000 0.0000 0.0000
2 O(17) Bbb -1.8206 131.736 47.007 43.942 0.0000 0.0000 1.0000
Bcc 3.6413 -263.482 -94.017 -87.888 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1O1(2)\LOOS\25-Mar-201
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\
\Version=ES64L-G09RevD.01\HF=-534.2511258\MP2=-534.5396872\MP3=-534.55
76949\PUHF=-534.2511258\PMP2-0=-534.5396872\MP4SDQ=-534.5633051\CCSD=-
534.5664431\CCSD(T)=-534.5741073\RMSD=9.848e-09\PG=C*V [C*(O1Cl1)]\\@
Everything starts as somebody's daydream.
-- Larry Niven
Job cpu time: 0 days 0 hours 0 minutes 13.3 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:54:41 2019.
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