1242 lines
69 KiB
Plaintext
1242 lines
69 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=Cl.inp
|
|
Output=Cl.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-33946.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33947.
|
|
|
|
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 14:10:14 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
Cl
|
|
|
|
NAtoms= 1 NQM= 1 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
|
|
IAtWgt= 35
|
|
AtmWgt= 34.9688527
|
|
NucSpn= 3
|
|
AtZEff= 0.0000000
|
|
NQMom= -8.1650000
|
|
NMagM= 0.8218740
|
|
AtZNuc= 17.0000000
|
|
Leave Link 101 at Fri Apr 5 14:10:14 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
|
|
---------------------------------------------------------------------
|
|
Stoichiometry Cl(2)
|
|
Framework group OH[O(Cl)]
|
|
Deg. of freedom 0
|
|
Full point group OH NOp 48
|
|
Largest Abelian subgroup D2H NOp 8
|
|
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 0.000000
|
|
---------------------------------------------------------------------
|
|
Leave Link 202 at Fri Apr 5 14:10:14 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: 10 primitive shells out of 53 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
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 0.000000000000
|
|
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 0.000000000000
|
|
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 0.000000000000
|
|
0.1938000000D+00 0.1000000000D+01
|
|
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
|
0.6080000000D-01 0.1000000000D+01
|
|
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
|
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 0.000000000000
|
|
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 0.000000000000
|
|
0.1620000000D+00 0.1000000000D+01
|
|
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
|
0.4660000000D-01 0.1000000000D+01
|
|
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
|
0.6000000000D+00 0.1000000000D+01
|
|
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
|
0.1960000000D+00 0.1000000000D+01
|
|
There are 11 symmetry adapted cartesian basis functions of AG symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
|
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
|
|
There are 9 symmetry adapted basis functions of AG symmetry.
|
|
There are 2 symmetry adapted basis functions of B1G symmetry.
|
|
There are 2 symmetry adapted basis functions of B2G symmetry.
|
|
There are 2 symmetry adapted basis functions of B3G symmetry.
|
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
|
There are 4 symmetry adapted basis functions of B1U symmetry.
|
|
There are 4 symmetry adapted basis functions of B2U symmetry.
|
|
There are 4 symmetry adapted basis functions of B3U symmetry.
|
|
27 basis functions, 81 primitive gaussians, 29 cartesian basis functions
|
|
9 alpha electrons 8 beta electrons
|
|
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 14:10:14 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= 27 RedAO= T EigKep= 1.55D-01 NBF= 9 2 2 2 0 4 4 4
|
|
NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
|
|
Leave Link 302 at Fri Apr 5 14:10:15 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 14:10:15 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= -458.954684744752
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
|
(T1U)
|
|
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
|
|
(T2G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
|
|
(T2G) (EG)
|
|
Leave Link 401 at Fri Apr 5 14:10:15 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=938796.
|
|
IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
|
|
LenX= 33508436 LenY= 33507154
|
|
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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-04
|
|
Density has only Abelian symmetry.
|
|
E= -459.458095358191
|
|
DIIS: error= 5.24D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -459.458095358191 IErMin= 1 ErrMin= 5.24D-02
|
|
ErrMax= 5.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-02 BMatP= 3.98D-02
|
|
IDIUse=3 WtCom= 4.76D-01 WtEn= 5.24D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.345 Goal= None Shift= 0.000
|
|
GapD= 0.345 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=4.59D-03 MaxDP=5.70D-02 OVMax= 7.27D-03
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.462732617247 Delta-E= -0.004637259056 Rises=F Damp=T
|
|
DIIS: error= 2.56D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -459.462732617247 IErMin= 2 ErrMin= 2.56D-02
|
|
ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-03 BMatP= 3.98D-02
|
|
IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01
|
|
Coeff-Com: -0.792D+00 0.179D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.589D+00 0.159D+01
|
|
Gap= 0.318 Goal= None Shift= 0.000
|
|
RMSDP=3.41D-03 MaxDP=5.66D-02 DE=-4.64D-03 OVMax= 1.74D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.465263318699 Delta-E= -0.002530701452 Rises=F Damp=F
|
|
DIIS: error= 1.57D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -459.465263318699 IErMin= 3 ErrMin= 1.57D-02
|
|
ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-03 BMatP= 9.38D-03
|
|
IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
|
|
Coeff-Com: -0.444D+00 0.893D+00 0.551D+00
|
|
Coeff-En: 0.000D+00 0.117D+00 0.883D+00
|
|
Coeff: -0.374D+00 0.771D+00 0.604D+00
|
|
Gap= 0.330 Goal= None Shift= 0.000
|
|
RMSDP=2.68D-03 MaxDP=5.01D-02 DE=-2.53D-03 OVMax= 4.35D-04
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468305596383 Delta-E= -0.003042277684 Rises=F Damp=F
|
|
DIIS: error= 3.74D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -459.468305596383 IErMin= 4 ErrMin= 3.74D-03
|
|
ErrMax= 3.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-05 BMatP= 1.64D-03
|
|
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02
|
|
Coeff-Com: -0.178D+00 0.359D+00 0.691D-01 0.750D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.172D+00 0.346D+00 0.665D-01 0.759D+00
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=3.25D-04 MaxDP=5.58D-03 DE=-3.04D-03 OVMax= 2.25D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468421944236 Delta-E= -0.000116347853 Rises=F Damp=F
|
|
DIIS: error= 2.16D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -459.468421944236 IErMin= 5 ErrMin= 2.16D-03
|
|
ErrMax= 2.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-05 BMatP= 8.64D-05
|
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.16D-02
|
|
Coeff-Com: -0.423D-01 0.820D-01-0.843D-03-0.803D+00 0.176D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.414D-01 0.802D-01-0.825D-03-0.786D+00 0.175D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=3.23D-04 MaxDP=5.58D-03 DE=-1.16D-04 OVMax= 1.17D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468474759186 Delta-E= -0.000052814950 Rises=F Damp=F
|
|
DIIS: error= 4.64D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -459.468474759186 IErMin= 6 ErrMin= 4.64D-04
|
|
ErrMax= 4.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 2.82D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.64D-03
|
|
Coeff-Com: -0.310D-02 0.663D-02-0.123D-01-0.122D+00 0.111D+00 0.102D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.309D-02 0.660D-02-0.123D-01-0.122D+00 0.110D+00 0.102D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=8.68D-05 MaxDP=1.60D-03 DE=-5.28D-05 OVMax= 2.46D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468477358864 Delta-E= -0.000002599678 Rises=F Damp=F
|
|
DIIS: error= 3.16D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -459.468477358864 IErMin= 7 ErrMin= 3.16D-05
|
|
ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 1.28D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.123D-03 0.270D-03 0.268D-02 0.391D-01-0.786D-01-0.112D+00
|
|
Coeff-Com: 0.115D+01
|
|
Coeff: -0.123D-03 0.270D-03 0.268D-02 0.391D-01-0.786D-01-0.112D+00
|
|
Coeff: 0.115D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=5.16D-06 MaxDP=8.80D-05 DE=-2.60D-06 OVMax= 9.64D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468477370607 Delta-E= -0.000000011742 Rises=F Damp=F
|
|
DIIS: error= 3.64D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -459.468477370607 IErMin= 8 ErrMin= 3.64D-06
|
|
ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-11 BMatP= 6.61D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.567D-04 0.918D-04 0.161D-03-0.248D-02 0.909D-02-0.329D-01
|
|
Coeff-Com: -0.129D-01 0.104D+01
|
|
Coeff: -0.567D-04 0.918D-04 0.161D-03-0.248D-02 0.909D-02-0.329D-01
|
|
Coeff: -0.129D-01 0.104D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=6.80D-07 MaxDP=1.21D-05 DE=-1.17D-08 OVMax= 2.85D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468477370794 Delta-E= -0.000000000188 Rises=F Damp=F
|
|
DIIS: error= 6.64D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -459.468477370794 IErMin= 9 ErrMin= 6.64D-07
|
|
ErrMax= 6.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 8.97D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.153D-04 0.316D-04-0.503D-05 0.447D-04-0.402D-03 0.166D-02
|
|
Coeff-Com: 0.216D-02-0.141D+00 0.114D+01
|
|
Coeff: -0.153D-04 0.316D-04-0.503D-05 0.447D-04-0.402D-03 0.166D-02
|
|
Coeff: 0.216D-02-0.141D+00 0.114D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=9.64D-08 MaxDP=1.77D-06 DE=-1.88D-10 OVMax= 4.46D-09
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468477370800 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 1.89D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -459.468477370800 IErMin=10 ErrMin= 1.89D-07
|
|
ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 2.64D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.875D-06 0.161D-05-0.755D-06-0.344D-04 0.964D-04-0.466D-03
|
|
Coeff-Com: -0.529D-04 0.150D-01-0.157D+00 0.114D+01
|
|
Coeff: -0.875D-06 0.161D-05-0.755D-06-0.344D-04 0.964D-04-0.466D-03
|
|
Coeff: -0.529D-04 0.150D-01-0.157D+00 0.114D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=3.57D-08 MaxDP=6.66D-07 DE=-5.17D-12 OVMax= 6.69D-09
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -459.468477370800 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 9.13D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -459.468477370800 IErMin=11 ErrMin= 9.13D-09
|
|
ErrMax= 9.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-16 BMatP= 2.12D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.849D-07 0.190D-06 0.967D-07 0.363D-05-0.126D-04 0.699D-04
|
|
Coeff-Com: 0.501D-05-0.282D-02 0.308D-01-0.211D+00 0.118D+01
|
|
Coeff: -0.849D-07 0.190D-06 0.967D-07 0.363D-05-0.126D-04 0.699D-04
|
|
Coeff: 0.501D-05-0.282D-02 0.308D-01-0.211D+00 0.118D+01
|
|
Gap= 0.329 Goal= None Shift= 0.000
|
|
RMSDP=1.54D-09 MaxDP=2.88D-08 DE=-5.12D-13 OVMax= 2.77D-10
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -459.468477371 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.15D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.594619761725D+02 PE=-1.094278339163D+03 EE= 1.753478856200D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 14:10:15 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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 3.07D-06
|
|
Largest core mixing into a valence orbital is 2.21D-06
|
|
Largest valence mixing into a core orbital is 3.29D-06
|
|
Largest core mixing into a valence orbital is 2.37D-06
|
|
Range of M.O.s used for correlation: 2 27
|
|
NBasis= 27 NAE= 9 NBE= 8 NFC= 1 NFV= 0
|
|
NROrb= 26 NOA= 8 NOB= 7 NVA= 18 NVB= 19
|
|
Singles contribution to E2= -0.2947864177D-02
|
|
Leave Link 801 at Fri Apr 5 14:10:16 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33364979
|
|
LASXX= 6850 LTotXX= 6850 LenRXX= 6850
|
|
LTotAB= 8748 MaxLAS= 90480 LenRXY= 90480
|
|
NonZer= 99216 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 818226
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 7 LenV= 33364979
|
|
LASXX= 6245 LTotXX= 6245 LenRXX= 79170
|
|
LTotAB= 3767 MaxLAS= 79170 LenRXY= 3767
|
|
NonZer= 86814 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 803833
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8210241152D-02 E2= -0.2145730079D-01
|
|
alpha-beta T2 = 0.3546814659D-01 E2= -0.9559352047D-01
|
|
beta-beta T2 = 0.4064876628D-02 E2= -0.1094877811D-01
|
|
ANorm= 0.1024408923D+01
|
|
E2 = -0.1309474635D+00 EUMP2 = -0.45959942483434D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.45946847737D+03 E(PMP2)= -0.45959942483D+03
|
|
Leave Link 804 at Fri Apr 5 14:10:16 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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=896928.
|
|
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= 378 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= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
MP4(R+Q)= 0.17755468D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.0518599D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1285803393
|
|
E3= -0.15357231D-01 EROMP3= -0.45961478207D+03
|
|
E4(SDQ)= -0.76325671D-03 ROMP4(SDQ)= -0.45961554532D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.12853540 E(Corr)= -459.59701277
|
|
NORM(A)= 0.10234168D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.4514064D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1314357459
|
|
DE(Corr)= -0.14362646 E(CORR)= -459.61210383 Delta=-1.51D-02
|
|
NORM(A)= 0.10245263D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.2349134D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1454828013
|
|
DE(Corr)= -0.14409840 E(CORR)= -459.61257577 Delta=-4.72D-04
|
|
NORM(A)= 0.10308691D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.5852436D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1460306553
|
|
DE(Corr)= -0.14667716 E(CORR)= -459.61515453 Delta=-2.58D-03
|
|
NORM(A)= 0.10312364D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 8.4283798D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1461953019
|
|
DE(Corr)= -0.14684874 E(CORR)= -459.61532611 Delta=-1.72D-04
|
|
NORM(A)= 0.10313416D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 6.8437425D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1470382671
|
|
DE(Corr)= -0.14688203 E(CORR)= -459.61535940 Delta=-3.33D-05
|
|
NORM(A)= 0.10317838D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.3953881D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1470350521
|
|
DE(Corr)= -0.14703717 E(CORR)= -459.61551454 Delta=-1.55D-04
|
|
NORM(A)= 0.10317814D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 6.1830409D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1470364884
|
|
DE(Corr)= -0.14703597 E(CORR)= -459.61551334 Delta= 1.20D-06
|
|
NORM(A)= 0.10317822D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.3979944D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1470363292
|
|
DE(Corr)= -0.14703633 E(CORR)= -459.61551370 Delta=-3.57D-07
|
|
NORM(A)= 0.10317821D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 3.5662012D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1470363361
|
|
DE(Corr)= -0.14703633 E(CORR)= -459.61551370 Delta=-5.65D-09
|
|
NORM(A)= 0.10317821D+01
|
|
CI/CC converged in 10 iterations to DelEn=-5.65D-09 Conv= 1.00D-07 ErrA1= 3.57D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.23D-02
|
|
Time for triples= 11.42 seconds.
|
|
T4(CCSD)= -0.25328937D-02
|
|
T5(CCSD)= -0.94784083D-05
|
|
CCSD(T)= -0.45961805608D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:10:44 2019, MaxMem= 33554432 cpu: 16.2
|
|
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
|
|
(?A)
|
|
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G)
|
|
(?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -104.89123 -10.61433 -8.09990 -8.07443 -8.07443
|
|
Alpha occ. eigenvalues -- -1.13359 -0.57089 -0.50702 -0.50702
|
|
Alpha virt. eigenvalues -- 0.12514 0.13490 0.13565 0.13565 0.42061
|
|
Alpha virt. eigenvalues -- 0.43077 0.43077 0.45952 0.45952 0.83924
|
|
Alpha virt. eigenvalues -- 0.88085 0.88085 1.09524 1.31120 1.32390
|
|
Alpha virt. eigenvalues -- 1.32390 1.36530 1.36530
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -104.89123 -10.61433 -8.09990 -8.07443 -8.07443
|
|
1 1 Cl 1S 1.00144 -0.27921 0.00000 0.00000 0.00000
|
|
2 2S -0.00498 1.03715 0.00000 0.00000 0.00000
|
|
3 3S 0.00088 0.03640 0.00000 0.00000 0.00000
|
|
4 4S -0.00066 -0.01470 0.00000 0.00000 0.00000
|
|
5 5S 0.00019 0.00397 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.99987 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.99883
|
|
8 6PZ 0.00000 0.00000 0.99987 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00321
|
|
11 7PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00188 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00085
|
|
14 8PZ 0.00000 0.00000 0.00188 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.00060 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
17 9PZ 0.00000 0.00000 -0.00060 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.00014 0.00000 0.00000 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 0.00000
|
|
21 10D+2 -0.00001 -0.00024 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00013 0.00000 0.00000 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 0.00000
|
|
26 11D+2 0.00000 0.00023 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--O O O O V
|
|
Eigenvalues -- -1.13359 -0.57089 -0.50702 -0.50702 0.12514
|
|
1 1 Cl 1S 0.08495 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.30231 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.52241 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.54603 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.01323 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.26937 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.27846 0.06177
|
|
8 6PZ 0.00000 0.00000 -0.26937 0.00000 0.00000
|
|
9 7PX 0.00000 0.66252 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.68788 -0.13065
|
|
11 7PZ 0.00000 0.00000 0.66252 0.00000 0.00000
|
|
12 8PX 0.00000 0.46951 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.45541 -0.47318
|
|
14 8PZ 0.00000 0.00000 0.46951 0.00000 0.00000
|
|
15 9PX 0.00000 0.03042 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00806 1.21633
|
|
17 9PZ 0.00000 0.00000 0.03042 0.00000 0.00000
|
|
18 10D 0 0.00009 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00015 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00248 0.00000 0.00000 0.00000 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 0.00000
|
|
26 11D+2 0.00429 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V (T2G)--V
|
|
Eigenvalues -- 0.13490 0.13565 0.13565 0.42061 0.43077
|
|
1 1 Cl 1S 0.00000 0.00000 -0.02012 0.00123 0.00000
|
|
2 2S 0.00000 0.00000 0.14826 0.00933 0.00000
|
|
3 3S 0.00000 0.00000 -0.02306 0.02962 0.00000
|
|
4 4S 0.00000 0.00000 -1.15731 -0.06561 0.00000
|
|
5 5S 0.00000 0.00000 1.61960 0.04071 0.00000
|
|
6 6PX 0.00000 0.06780 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.06780 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.14463 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.14463 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.49104 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.49104 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 1.21789 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 1.21789 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00500 0.06837 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 0.13562
|
|
21 10D+2 0.00000 0.00000 0.00866 0.11842 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.01094 0.45625 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 0.91350
|
|
26 11D+2 0.00000 0.00000 -0.01894 0.79025 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T2G)--V V (T2G)--V V V
|
|
Eigenvalues -- 0.43077 0.45952 0.45952 0.83924 0.88085
|
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.30354
|
|
7 6PY 0.00000 0.00000 0.00000 0.30003 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.27358
|
|
10 7PY 0.00000 0.00000 0.00000 -1.26158 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.58416
|
|
13 8PY 0.00000 0.00000 0.00000 1.59368 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.61526
|
|
16 9PY 0.00000 0.00000 0.00000 -0.61903 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.11488 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.13265 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.06632 0.00000 0.00000 0.00000
|
|
22 10D-2 0.13562 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.79287 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.91553 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.45776 0.00000 0.00000 0.00000
|
|
27 11D-2 0.91350 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.88085 1.09524 1.31120 1.32390 1.32390
|
|
1 1 Cl 1S 0.00000 -0.13176 0.00552 0.00000 0.00000
|
|
2 2S 0.00000 -0.38584 0.01432 0.00000 0.00000
|
|
3 3S 0.00000 -2.22469 0.09068 0.00000 0.00000
|
|
4 4S 0.00000 3.10768 -0.11453 0.00000 0.00000
|
|
5 5S 0.00000 -1.12972 0.03002 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.30354 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -1.27358 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 1.58416 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
|
|
17 9PZ -0.61526 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.02603 0.61706 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 1.23538 0.00000
|
|
21 10D+2 0.00000 0.04508 1.06878 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 1.23538
|
|
23 11D 0 0.00000 -0.01041 -0.42159 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.84266 0.00000
|
|
26 11D+2 0.00000 -0.01803 -0.73022 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.84266
|
|
26 27
|
|
V (T2G)--V
|
|
Eigenvalues -- 1.36530 1.36530
|
|
1 1 Cl 1S 0.00000 0.00000
|
|
2 2S 0.00000 0.00000
|
|
3 3S 0.00000 0.00000
|
|
4 4S 0.00000 0.00000
|
|
5 5S 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 1.07015 0.00000
|
|
19 10D+1 0.00000 1.23571
|
|
20 10D-1 0.00000 0.00000
|
|
21 10D+2 -0.61785 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -0.72786 0.00000
|
|
24 11D+1 0.00000 -0.84046
|
|
25 11D-1 0.00000 0.00000
|
|
26 11D+2 0.42023 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08805
|
|
2 2S -0.32025 1.16709
|
|
3 3S 0.03509 -0.12018 0.27424
|
|
4 4S 0.04983 -0.18031 0.28472 0.29837
|
|
5 5S 0.00021 0.00012 0.00706 0.00717 0.00019
|
|
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
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00004 -0.00017 0.00004 0.00005 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 0.00000
|
|
21 10D+2 0.00007 -0.00030 0.00007 0.00009 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00018 -0.00061 0.00130 0.00135 0.00003
|
|
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 0.00030 -0.00106 0.00225 0.00234 0.00006
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.07230
|
|
7 6PY 0.00000 1.07520
|
|
8 6PZ 0.00000 0.00000 1.07230
|
|
9 7PX -0.17854 0.00000 0.00000 0.43893
|
|
10 7PY 0.00000 -0.18834 0.00000 0.00000 0.47319
|
|
11 7PZ 0.00000 0.00000 -0.17854 0.00000 0.00000
|
|
12 8PX -0.12460 0.00000 0.00000 0.31106 0.00000
|
|
13 8PY 0.00000 -0.12597 0.00000 0.00000 0.31327
|
|
14 8PZ 0.00000 0.00000 -0.12460 0.00000 0.00000
|
|
15 9PX -0.00879 0.00000 0.00000 0.02016 0.00000
|
|
16 9PY 0.00000 -0.00237 0.00000 0.00000 0.00554
|
|
17 9PZ 0.00000 0.00000 -0.00879 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
11 12 13 14 15
|
|
11 7PZ 0.43893
|
|
12 8PX 0.00000 0.22044
|
|
13 8PY 0.00000 0.00000 0.20740
|
|
14 8PZ 0.31106 0.00000 0.00000 0.22044
|
|
15 9PX 0.00000 0.01428 0.00000 0.00000 0.00093
|
|
16 9PY 0.00000 0.00000 0.00367 0.00000 0.00000
|
|
17 9PZ 0.02016 0.00000 0.00000 0.01428 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
16 17 18 19 20
|
|
16 9PY 0.00006
|
|
17 9PZ 0.00000 0.00093
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00002
|
|
27 11D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 1.08805
|
|
2 2S -0.32025 1.16709
|
|
3 3S 0.03509 -0.12018 0.27424
|
|
4 4S 0.04983 -0.18031 0.28472 0.29837
|
|
5 5S 0.00021 0.00012 0.00706 0.00717 0.00019
|
|
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
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00004 -0.00017 0.00004 0.00005 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 0.00000
|
|
21 10D+2 0.00007 -0.00030 0.00007 0.00009 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00018 -0.00061 0.00130 0.00135 0.00003
|
|
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 0.00030 -0.00106 0.00225 0.00234 0.00006
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.07230
|
|
7 6PY 0.00000 0.99766
|
|
8 6PZ 0.00000 0.00000 1.07230
|
|
9 7PX -0.17854 0.00000 0.00000 0.43893
|
|
10 7PY 0.00000 0.00321 0.00000 0.00000 0.00001
|
|
11 7PZ 0.00000 0.00000 -0.17854 0.00000 0.00000
|
|
12 8PX -0.12460 0.00000 0.00000 0.31106 0.00000
|
|
13 8PY 0.00000 0.00085 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.12460 0.00000 0.00000
|
|
15 9PX -0.00879 0.00000 0.00000 0.02016 0.00000
|
|
16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00879 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
11 12 13 14 15
|
|
11 7PZ 0.43893
|
|
12 8PX 0.00000 0.22044
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.31106 0.00000 0.00000 0.22044
|
|
15 9PX 0.00000 0.01428 0.00000 0.00000 0.00093
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.02016 0.00000 0.00000 0.01428 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00093
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00002
|
|
27 11D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Cl 1S 2.17610
|
|
2 2S -0.17694 2.33418
|
|
3 3S -0.00369 -0.03978 0.54848
|
|
4 4S 0.00462 -0.11092 0.48037 0.59673
|
|
5 5S 0.00001 0.00003 0.00705 0.01129 0.00038
|
|
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
|
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
6 7 8 9 10
|
|
6 6PX 2.14460
|
|
7 6PY 0.00000 2.07285
|
|
8 6PZ 0.00000 0.00000 2.14460
|
|
9 7PX -0.12148 0.00000 0.00000 0.87787
|
|
10 7PY 0.00000 -0.06298 0.00000 0.00000 0.47320
|
|
11 7PZ 0.00000 0.00000 -0.12148 0.00000 0.00000
|
|
12 8PX -0.02231 0.00000 0.00000 0.38533 0.00000
|
|
13 8PY 0.00000 -0.01120 0.00000 0.00000 0.19403
|
|
14 8PZ 0.00000 0.00000 -0.02231 0.00000 0.00000
|
|
15 9PX -0.00037 0.00000 0.00000 0.00814 0.00000
|
|
16 9PY 0.00000 -0.00005 0.00000 0.00000 0.00112
|
|
17 9PZ 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
11 12 13 14 15
|
|
11 7PZ 0.87787
|
|
12 8PX 0.00000 0.44088
|
|
13 8PY 0.00000 0.00000 0.20740
|
|
14 8PZ 0.38533 0.00000 0.00000 0.44088
|
|
15 9PX 0.00000 0.01809 0.00000 0.00000 0.00185
|
|
16 9PY 0.00000 0.00000 0.00232 0.00000 0.00000
|
|
17 9PZ 0.00814 0.00000 0.00000 0.01809 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
16 17 18 19 20
|
|
16 9PY 0.00006
|
|
17 9PZ 0.00000 0.00185
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000
|
|
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
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27
|
|
26 11D+2 0.00004
|
|
27 11D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000
|
|
2 2S 2.00658 1.00329 1.00329 0.00000
|
|
3 3S 0.99243 0.49621 0.49621 0.00000
|
|
4 4S 0.98208 0.49104 0.49104 0.00000
|
|
5 5S 0.01876 0.00938 0.00938 0.00000
|
|
6 6PX 2.00044 1.00022 1.00022 0.00000
|
|
7 6PY 1.99862 0.99980 0.99882 0.00097
|
|
8 6PZ 2.00044 1.00022 1.00022 0.00000
|
|
9 7PX 1.14986 0.57493 0.57493 0.00000
|
|
10 7PY 0.60538 0.60427 0.00110 0.60317
|
|
11 7PZ 1.14986 0.57493 0.57493 0.00000
|
|
12 8PX 0.82199 0.41099 0.41099 0.00000
|
|
13 8PY 0.39255 0.39247 0.00008 0.39240
|
|
14 8PZ 0.82199 0.41099 0.41099 0.00000
|
|
15 9PX 0.02771 0.01386 0.01386 0.00000
|
|
16 9PY 0.00346 0.00346 0.00000 0.00346
|
|
17 9PZ 0.02771 0.01386 0.01386 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00001 0.00001 0.00001 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00004 0.00002 0.00002 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Cl 17.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Cl 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Cl 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.7529
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -13.2395 YY= -10.8497 ZZ= -13.2395
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.7966 YY= 1.5932 ZZ= -0.7966
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -15.5609 YYYY= -10.7069 ZZZZ= -15.5609 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.3779 XXZZ= -5.1870 YYZZ= -4.3779
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.094278339258D+03 KE= 4.594619761725D+02
|
|
Symmetry AG KE= 3.240735068680D+02
|
|
Symmetry B1G KE= 2.037494846314D-37
|
|
Symmetry B2G KE=-1.082844209237D-53
|
|
Symmetry B3G KE= 2.037494846314D-37
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 4.587168360356D+01
|
|
Symmetry B2U KE= 4.364510209737D+01
|
|
Symmetry B3U KE= 4.587168360356D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -104.891230 137.135552
|
|
2 (A1G)--O -10.614328 21.791289
|
|
3 (T1U)--O -8.099900 20.655150
|
|
4 (T1U)--O -8.074432 20.655150
|
|
5 (T1U)--O -8.074432 20.615932
|
|
6 (A1G)--O -1.133588 3.109912
|
|
7 O -0.570891 2.280692
|
|
8 O -0.507018 2.280692
|
|
9 O -0.507018 2.413238
|
|
10 V 0.125139 0.257682
|
|
11 V 0.134897 0.285134
|
|
12 V 0.135653 0.285134
|
|
13 V 0.135653 0.439914
|
|
14 V 0.420612 0.764078
|
|
15 (T2G)--V 0.430773 0.763231
|
|
16 (T2G)--V 0.430773 0.763231
|
|
17 V 0.459518 0.761093
|
|
18 (T2G)--V 0.459518 0.761093
|
|
19 V 0.839237 3.264742
|
|
20 V 0.880854 3.330618
|
|
21 V 0.880854 3.330618
|
|
22 V 1.095241 3.991864
|
|
23 V 1.311196 2.415433
|
|
24 (T2G)--V 1.323903 2.413582
|
|
25 (T2G)--V 1.323903 2.413582
|
|
26 V 1.365302 2.415720
|
|
27 (T2G)--V 1.365302 2.415720
|
|
Total kinetic energy from orbitals= 4.618752137761D+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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -2.808608 5.617216 -2.808608
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 -2.8086 -146.996 -52.452 -49.033 1.0000 0.0000 0.0000
|
|
1 Cl(35) Bbb -2.8086 -146.996 -52.452 -49.033 0.0000 0.0000 1.0000
|
|
Bcc 5.6172 293.992 104.904 98.065 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 14:10:44 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\Cl1(2)\LOOS\05-Apr-
|
|
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpr
|
|
int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4684774\MP2=-459.599
|
|
4248\MP3=-459.6147821\PUHF=-459.4684774\PMP2-0=-459.5994248\MP4SDQ=-45
|
|
9.6155453\CCSD=-459.6155137\CCSD(T)=-459.6180561\RMSD=1.540e-09\PG=OH
|
|
[O(Cl1)]\\@
|
|
|
|
|
|
MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE
|
|
Job cpu time: 0 days 0 hours 0 minutes 17.9 seconds.
|
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 14:10:45 2019.
|