srDFT_G2/G09/Large_core/Atoms/avtz/O.out

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2019-04-04 11:10:45 +02:00
Entering Gaussian System, Link 0=g09
Input=O.inp
Output=O.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10251.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10252.
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
3-Apr-2019
******************************************
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Apr 3 23:40:43 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
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= 16
AtmWgt= 15.9949146
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 8.0000000
Leave Link 101 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry O(3)
Framework group OH[O(O)]
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 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 30 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.7376000000D-01 0.1000000000D+01
Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.5974000000D-01 0.1000000000D+01
Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.1428000000D+01 0.1000000000D+01
Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.5000000000D+00 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 11 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
46 basis functions, 72 primitive gaussians, 55 cartesian basis functions
5 alpha electrons 3 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 Wed Apr 3 23:40:44 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= 46 RedAO= T EigKep= 9.57D-02 NBF= 11 3 3 3 2 8 8 8
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
Leave Link 302 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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= -74.6209472611266
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (EG) (T2G) (T2G)
(EG) (T1U) (T1U) (T1U) (A1G) (A2U) (?A) (?A) (?A)
(?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U)
(T1U) (T1U) (?A) (A2U) (?A) (?A) (?A) (?A) (?A)
(T2G) (T2G) (T2G) (EG) (EG) (A1G)
Leave Link 401 at Wed Apr 3 23:40:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2573764.
IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
LenX= 33365414 LenY= 33361948
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= 1081 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= -74.7880450257299
DIIS: error= 7.44D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7880450257299 IErMin= 1 ErrMin= 7.44D-02
ErrMax= 7.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-02 BMatP= 8.16D-02
IDIUse=3 WtCom= 2.56D-01 WtEn= 7.44D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.368 Goal= None Shift= 0.000
GapD= 0.368 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.96D-03 MaxDP=5.55D-02 OVMax= 1.17D-01
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7941054423651 Delta-E= -0.006060416635 Rises=F Damp=T
DIIS: error= 3.63D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.7941054423651 IErMin= 2 ErrMin= 3.63D-02
ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 8.16D-02
IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01
Coeff-Com: -0.487D+00 0.149D+01
Coeff-En: 0.238D+00 0.762D+00
Coeff: -0.224D+00 0.122D+01
Gap= 0.322 Goal= None Shift= 0.000
RMSDP=2.92D-03 MaxDP=6.08D-02 DE=-6.06D-03 OVMax= 1.55D-01
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7910314935094 Delta-E= 0.003073948856 Rises=F Damp=F
DIIS: error= 3.30D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -74.7941054423651 IErMin= 3 ErrMin= 3.30D-02
ErrMax= 3.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 2.03D-02
IDIUse=3 WtCom= 6.70D-01 WtEn= 3.30D-01
Coeff-Com: -0.443D+00 0.848D+00 0.595D+00
Coeff-En: 0.000D+00 0.566D+00 0.434D+00
Coeff: -0.297D+00 0.755D+00 0.542D+00
Gap= 0.345 Goal= None Shift= 0.000
RMSDP=2.18D-03 MaxDP=4.64D-02 DE= 3.07D-03 OVMax= 8.36D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8056136157648 Delta-E= -0.014582122255 Rises=F Damp=F
DIIS: error= 7.48D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.8056136157648 IErMin= 4 ErrMin= 7.48D-03
ErrMax= 7.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-04 BMatP= 1.14D-02
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.48D-02
Coeff-Com: -0.246D+00 0.460D+00 0.223D+00 0.563D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.227D+00 0.425D+00 0.206D+00 0.595D+00
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=2.12D-04 MaxDP=3.80D-03 DE=-1.46D-02 OVMax= 8.52D-03
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8061148433708 Delta-E= -0.000501227606 Rises=F Damp=F
DIIS: error= 5.53D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.8061148433708 IErMin= 5 ErrMin= 5.53D-03
ErrMax= 5.53D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.08D-04
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.53D-02
Coeff-Com: -0.135D+00 0.259D+00 0.105D+00-0.591D+00 0.136D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.127D+00 0.245D+00 0.989D-01-0.558D+00 0.134D+01
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=1.42D-04 MaxDP=2.76D-03 DE=-5.01D-04 OVMax= 6.14D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8063499606500 Delta-E= -0.000235117279 Rises=F Damp=F
DIIS: error= 3.32D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.8063499606500 IErMin= 6 ErrMin= 3.32D-03
ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-04 BMatP= 2.65D-04
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02
Coeff-Com: 0.400D-01-0.660D-01-0.840D-01-0.265D+00-0.698D+00 0.207D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.386D-01-0.638D-01-0.812D-01-0.256D+00-0.675D+00 0.204D+01
Gap= 0.334 Goal= None Shift= 0.000
RMSDP=3.47D-04 MaxDP=7.21D-03 DE=-2.35D-04 OVMax= 1.49D-02
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8064888761105 Delta-E= -0.000138915461 Rises=F Damp=F
DIIS: error= 1.05D-03 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.8064888761105 IErMin= 7 ErrMin= 1.05D-03
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.00D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.05D-02
Coeff-Com: 0.584D-02-0.107D-01-0.143D-02 0.283D-01-0.265D+00 0.536D+00
Coeff-Com: 0.708D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.126D+00
Coeff-En: 0.874D+00
Coeff: 0.578D-02-0.106D-01-0.141D-02 0.280D-01-0.262D+00 0.531D+00
Coeff: 0.709D+00
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=8.73D-05 MaxDP=1.90D-03 DE=-1.39D-04 OVMax= 3.50D-03
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8065081584243 Delta-E= -0.000019282314 Rises=F Damp=F
DIIS: error= 1.31D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -74.8065081584243 IErMin= 8 ErrMin= 1.31D-04
ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 1.24D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
Coeff-Com: 0.737D-03-0.165D-02-0.530D-03 0.799D-02 0.421D-01-0.995D-01
Coeff-Com: -0.169D+00 0.122D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.736D-03-0.165D-02-0.529D-03 0.798D-02 0.420D-01-0.993D-01
Coeff: -0.169D+00 0.122D+01
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=8.39D-06 MaxDP=1.72D-04 DE=-1.93D-05 OVMax= 3.61D-04
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8065083959416 Delta-E= -0.000000237517 Rises=F Damp=F
DIIS: error= 2.04D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -74.8065083959416 IErMin= 9 ErrMin= 2.04D-05
ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 1.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.221D-04-0.967D-05-0.613D-04-0.306D-03-0.731D-02 0.159D-01
Coeff-Com: 0.125D-01-0.219D+00 0.120D+01
Coeff: 0.221D-04-0.967D-05-0.613D-04-0.306D-03-0.731D-02 0.159D-01
Coeff: 0.125D-01-0.219D+00 0.120D+01
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=3.51D-05 DE=-2.38D-07 OVMax= 6.99D-05
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8065084024405 Delta-E= -0.000000006499 Rises=F Damp=F
DIIS: error= 3.26D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -74.8065084024405 IErMin=10 ErrMin= 3.26D-07
ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 4.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.317D-05-0.962D-05-0.597D-05 0.805D-06 0.105D-02-0.218D-02
Coeff-Com: -0.242D-02 0.345D-01-0.188D+00 0.116D+01
Coeff: 0.317D-05-0.962D-05-0.597D-05 0.805D-06 0.105D-02-0.218D-02
Coeff: -0.242D-02 0.345D-01-0.188D+00 0.116D+01
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=2.12D-08 MaxDP=4.42D-07 DE=-6.50D-09 OVMax= 7.97D-07
Cycle 11 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8065084024423 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.30D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -74.8065084024423 IErMin=11 ErrMin= 1.30D-07
ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.24D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.588D-06-0.805D-06-0.651D-06 0.452D-06-0.891D-04 0.205D-03
Coeff-Com: 0.131D-03-0.256D-02 0.141D-01-0.129D+00 0.112D+01
Coeff: 0.588D-06-0.805D-06-0.651D-06 0.452D-06-0.891D-04 0.205D-03
Coeff: 0.131D-03-0.256D-02 0.141D-01-0.129D+00 0.112D+01
Gap= 0.336 Goal= None Shift= 0.000
RMSDP=9.83D-09 MaxDP=2.08D-07 DE=-1.79D-12 OVMax= 4.14D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.8065084024 A.U. after 11 cycles
NFock= 11 Conv=0.98D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.478387436549D+01 PE=-1.780190364990D+02 EE= 2.842865373104D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Apr 3 23:40:45 2019, MaxMem= 33554432 cpu: 0.7
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 9.86D-05
Largest core mixing into a valence orbital is 1.26D-05
Largest valence mixing into a core orbital is 1.41D-04
Largest core mixing into a valence orbital is 5.53D-05
Range of M.O.s used for correlation: 2 46
NBasis= 46 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 45 NOA= 4 NOB= 2 NVA= 41 NVB= 43
Singles contribution to E2= -0.4360195560D-02
Leave Link 801 at Wed Apr 3 23:40:46 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33295609
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
LTotAB= 23654 MaxLAS= 277200 LenRXY= 277200
NonZer= 303660 LenScr= 786432 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1085077
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 2 LenV= 33295609
LASXX= 11107 LTotXX= 11107 LenRXX= 138600
LTotAB= 10107 MaxLAS= 138600 LenRXY= 10107
NonZer= 151830 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 869603
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.6306065116D-02 E2= -0.3196183758D-01
alpha-beta T2 = 0.2257154299D-01 E2= -0.1120554300D+00
beta-beta T2 = 0.1009689780D-02 E2= -0.4490845805D-02
ANorm= 0.1015678757D+01
E2 = -0.1528683090D+00 EUMP2 = -0.74959376711432D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74806508402D+02 E(PMP2)= -0.74959376711D+02
Leave Link 804 at Wed Apr 3 23:40:47 2019, MaxMem= 33554432 cpu: 1.0
(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=2533663.
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= 1081 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.16927958D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.3070595D-02 conv= 1.00D-05.
RLE energy= -0.1506447835
E3= -0.14695455D-01 EROMP3= -0.74974072166D+02
E4(SDQ)= -0.10196639D-02 ROMP4(SDQ)= -0.74975091830D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15061013 E(Corr)= -74.957118534
NORM(A)= 0.10150737D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.6571482D-02 conv= 1.00D-05.
RLE energy= -0.1530784074
DE(Corr)= -0.16505714 E(CORR)= -74.971565541 Delta=-1.44D-02
NORM(A)= 0.10156647D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.6159741D-02 conv= 1.00D-05.
RLE energy= -0.1578063052
DE(Corr)= -0.16550850 E(CORR)= -74.972016905 Delta=-4.51D-04
NORM(A)= 0.10170501D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.3980286D-02 conv= 1.00D-05.
RLE energy= -0.1817587225
DE(Corr)= -0.16648945 E(CORR)= -74.972997848 Delta=-9.81D-04
NORM(A)= 0.10266635D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.1919487D-02 conv= 1.00D-05.
RLE energy= -0.1687257227
DE(Corr)= -0.17144245 E(CORR)= -74.977950855 Delta=-4.95D-03
NORM(A)= 0.10209876D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.6361711D-03 conv= 1.00D-05.
RLE energy= -0.1688411547
DE(Corr)= -0.16880146 E(CORR)= -74.975309860 Delta= 2.64D-03
NORM(A)= 0.10210653D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.6272058D-04 conv= 1.00D-05.
RLE energy= -0.1688423029
DE(Corr)= -0.16883710 E(CORR)= -74.975345503 Delta=-3.56D-05
NORM(A)= 0.10210656D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.5532955D-04 conv= 1.00D-05.
RLE energy= -0.1688353059
DE(Corr)= -0.16883819 E(CORR)= -74.975346587 Delta=-1.08D-06
NORM(A)= 0.10210596D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.2378273D-05 conv= 1.00D-05.
RLE energy= -0.1688359567
DE(Corr)= -0.16883576 E(CORR)= -74.975344167 Delta= 2.42D-06
NORM(A)= 0.10210598D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.5183476D-05 conv= 1.00D-05.
RLE energy= -0.1688360177
DE(Corr)= -0.16883593 E(CORR)= -74.975344330 Delta=-1.62D-07
NORM(A)= 0.10210601D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.1186967D-06 conv= 1.00D-05.
RLE energy= -0.1688360471
DE(Corr)= -0.16883602 E(CORR)= -74.975344423 Delta=-9.35D-08
NORM(A)= 0.10210601D+01
CI/CC converged in 11 iterations to DelEn=-9.35D-08 Conv= 1.00D-07 ErrA1= 3.12D-06 Conv= 1.00D-05
Largest amplitude= 3.87D-02
Time for triples= 48.47 seconds.
T4(CCSD)= -0.35542204D-02
T5(CCSD)= 0.48564069D-04
CCSD(T)= -0.74978850079D+02
Discarding MO integrals.
Leave Link 913 at Wed Apr 3 23:43:19 2019, MaxMem= 33554432 cpu: 52.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (?A) (?A) (?A)
Virtual (?A) (?A) (?B) (?A) (T2G) (?B) (T2G) (T2G) (?B)
(?A) (?A) (?A) (?B) (?A) (?A) (?A) (A2U) (?A)
(?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U)
(T1U) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (T2G)
(T2G) (T2G) (T2G) (T2G) (T2G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.70912 -1.40580 -0.70280 -0.70280 -0.60669
Alpha virt. eigenvalues -- 0.15340 0.15340 0.15519 0.16294 0.62221
Alpha virt. eigenvalues -- 0.62221 0.63816 0.63816 0.64284 0.86855
Alpha virt. eigenvalues -- 0.86855 0.91290 1.26381 1.99503 1.99503
Alpha virt. eigenvalues -- 2.01728 2.01728 2.03049 2.03049 2.03483
Alpha virt. eigenvalues -- 2.04261 2.04261 2.08914 2.08914 2.10286
Alpha virt. eigenvalues -- 4.06344 4.06344 4.13862 6.33514 6.33514
Alpha virt. eigenvalues -- 6.38091 6.38091 6.40814 6.40814 6.41710
Alpha virt. eigenvalues -- 6.83478 6.83478 6.90135 6.90135 6.92276
Alpha virt. eigenvalues -- 8.26711
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -20.70912 -1.40580 -0.70280 -0.70280 -0.60669
1 1 O 1S 0.97731 -0.22167 0.00000 0.00000 0.00000
2 2S -0.00862 0.56499 0.00000 0.00000 0.00000
3 3S 0.04280 0.16108 0.00000 0.00000 0.00000
4 4S 0.00325 0.37157 0.00000 0.00000 0.00000
5 5S -0.00082 0.00624 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.39453
7 6PY 0.00000 0.00000 0.00000 0.39453 0.00000
8 6PZ 0.00000 0.00000 0.37824 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.50779
10 7PY 0.00000 0.00000 0.00000 0.50779 0.00000
11 7PZ 0.00000 0.00000 0.47922 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.30277
13 8PY 0.00000 0.00000 0.00000 0.30277 0.00000
14 8PZ 0.00000 0.00000 0.34584 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00866
16 9PY 0.00000 0.00000 0.00000 0.00866 0.00000
17 9PZ 0.00000 0.00000 0.03030 0.00000 0.00000
18 10D 0 0.00017 0.00069 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 0.00020 0.00112 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
28 12D 0 -0.00002 0.00359 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00313 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00577
35 13F-1 0.00000 0.00000 0.00000 -0.00577 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 -0.00318 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00467
42 14F-1 0.00000 0.00000 0.00000 -0.00467 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V (T2G)--V
Eigenvalues -- 0.15340 0.15340 0.15519 0.16294 0.62221
1 1 O 1S 0.00000 0.00000 0.07430 0.00000 0.00000
2 2S 0.00000 0.00000 -0.04812 0.00000 0.00000
3 3S 0.00000 0.00000 -0.04914 0.00000 0.00000
4 4S 0.00000 0.00000 -0.90868 0.00000 0.00000
5 5S 0.00000 0.00000 1.52610 0.00000 0.00000
6 6PX 0.00000 -0.08570 0.00000 0.00000 0.00000
7 6PY -0.08570 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.10117 0.00000
9 7PX 0.00000 -0.04725 0.00000 0.00000 0.00000
10 7PY -0.04725 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.06177 0.00000
12 8PX 0.00000 -0.37332 0.00000 0.00000 0.00000
13 8PY -0.37332 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.39195 0.00000
15 9PX 0.00000 1.17849 0.00000 0.00000 0.00000
16 9PY 1.17849 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 1.18015 0.00000
18 10D 0 0.00000 0.00000 0.00054 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 0.03989
23 11D 0 0.00000 0.00000 0.00499 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 -0.11689
28 12D 0 0.00000 0.00000 -0.01591 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.06211
33 13F 0 0.00000 0.00000 0.00000 0.00138 0.00000
34 13F+1 0.00000 0.00103 0.00000 0.00000 0.00000
35 13F-1 0.00103 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 -0.00082 0.00000
41 14F+1 0.00000 -0.00073 0.00000 0.00000 0.00000
42 14F-1 -0.00073 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V (T2G)--V (T2G)--V V V
Eigenvalues -- 0.62221 0.63816 0.63816 0.64284 0.86855
1 1 O 1S 0.00000 0.00000 0.00000 0.00180 0.00000
2 2S 0.00000 0.00000 0.00000 0.01652 0.00000
3 3S 0.00000 0.00000 0.00000 0.00206 0.00000
4 4S 0.00000 0.00000 0.00000 -0.04586 0.00000
5 5S 0.00000 0.00000 0.00000 0.03308 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.23899
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 -0.78990
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 1.57434
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 -0.63818
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.04077 0.00000
19 10D+1 0.00000 0.00000 0.04058 0.00000 0.00000
20 10D-1 0.00000 0.04058 0.00000 0.00000 0.00000
21 10D+2 0.03989 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 -0.11900 0.00000
24 11D+1 0.00000 0.00000 -0.11877 0.00000 0.00000
25 11D-1 0.00000 -0.11877 0.00000 0.00000 0.00000
26 11D+2 -0.11689 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 1.06299 0.00000
29 12D+1 0.00000 0.00000 1.06305 0.00000 0.00000
30 12D-1 0.00000 1.06305 0.00000 0.00000 0.00000
31 12D+2 1.06211 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00419
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.01010
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.86855 0.91290 1.26381 1.99503 1.99503
1 1 O 1S 0.00000 0.00000 0.03000 0.00000 0.00000
2 2S 0.00000 0.00000 -1.54624 0.00000 0.00000
3 3S 0.00000 0.00000 -0.33764 0.00000 0.00000
4 4S 0.00000 0.00000 2.63540 0.00000 0.00000
5 5S 0.00000 0.00000 -1.07288 0.00000 0.00000
6 6PX -0.23899 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.25604 0.00000 0.00000 0.00000
9 7PX -0.78990 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.80647 0.00000 0.00000 0.00000
12 8PX 1.57434 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 1.55933 0.00000 0.00000 0.00000
15 9PX -0.63818 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.63459 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00640 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 -0.01224 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
28 12D 0 0.00000 0.00000 0.01801 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00525 0.00000 0.00000 0.00000
34 13F+1 0.00419 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.12863
39 13F-3 0.00000 0.00000 0.00000 -0.12863 0.00000
40 14F 0 0.00000 -0.01269 0.00000 0.00000 0.00000
41 14F+1 -0.01010 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.06533
46 14F-3 0.00000 0.00000 0.00000 1.06533 0.00000
21 22 23 24 25
V (A2U)--V V V V
Eigenvalues -- 2.01728 2.01728 2.03049 2.03049 2.03483
1 1 O 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 0.00465 0.00000
7 6PY 0.00000 0.00000 0.00465 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00375
9 7PX 0.00000 0.00000 0.00000 -0.00735 0.00000
10 7PY 0.00000 0.00000 -0.00735 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01179
12 8PX 0.00000 0.00000 0.00000 0.01734 0.00000
13 8PY 0.00000 0.00000 0.01734 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.02049
15 9PX 0.00000 0.00000 0.00000 -0.00558 0.00000
16 9PY 0.00000 0.00000 -0.00558 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00706
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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.13043
34 13F+1 0.00000 0.00000 0.00000 -0.13026 0.00000
35 13F-1 0.00000 0.00000 -0.13026 0.00000 0.00000
36 13F+2 -0.12967 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 -0.12967 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 1.06609
41 14F+1 0.00000 0.00000 0.00000 1.06602 0.00000
42 14F-1 0.00000 0.00000 1.06602 0.00000 0.00000
43 14F+2 1.06581 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 1.06581 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 2.04261 2.04261 2.08914 2.08914 2.10286
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00320
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01738
3 3S 0.00000 0.00000 0.00000 0.00000 0.00439
4 4S 0.00000 0.00000 0.00000 0.00000 0.02197
5 5S 0.00000 0.00000 0.00000 0.00000 -0.01251
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 0.00132
19 10D+1 0.00000 0.00000 0.00000 0.00124 0.00000
20 10D-1 0.00000 0.00000 0.00124 0.00000 0.00000
21 10D+2 0.00129 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00129 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.24806
24 11D+1 0.00000 0.00000 0.00000 1.24816 0.00000
25 11D-1 0.00000 0.00000 1.24816 0.00000 0.00000
26 11D+2 1.24823 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 1.24823 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.67851
29 12D+1 0.00000 0.00000 0.00000 -0.67874 0.00000
30 12D-1 0.00000 0.00000 -0.67874 0.00000 0.00000
31 12D+2 -0.67992 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 -0.67992 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(T1U)--V (T1U)--V (T1U)--V V V
Eigenvalues -- 4.06344 4.06344 4.13862 6.33514 6.33514
1 1 O 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 -1.24113 0.00000 0.00000 0.00000
7 6PY -1.24113 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -1.24163 0.00000 0.00000
9 7PX 0.00000 1.53603 0.00000 0.00000 0.00000
10 7PY 1.53603 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.53604 0.00000 0.00000
12 8PX 0.00000 -0.81286 0.00000 0.00000 0.00000
13 8PY -0.81286 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.81572 0.00000 0.00000
15 9PX 0.00000 0.25121 0.00000 0.00000 0.00000
16 9PY 0.25121 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.25079 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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00804 0.00000 0.00000
34 13F+1 0.00000 -0.00639 0.00000 0.00000 0.00000
35 13F-1 -0.00639 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 1.19300 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 1.19300
40 14F 0 0.00000 0.00000 0.00747 0.00000 0.00000
41 14F+1 0.00000 0.00598 0.00000 0.00000 0.00000
42 14F-1 0.00598 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.55215 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.55215
36 37 38 39 40
V (A2U)--V V V V
Eigenvalues -- 6.38091 6.38091 6.40814 6.40814 6.41710
1 1 O 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 -0.00332 0.00000
7 6PY 0.00000 0.00000 -0.00332 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00572
9 7PX 0.00000 0.00000 0.00000 0.01269 0.00000
10 7PY 0.00000 0.00000 0.01269 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01394
12 8PX 0.00000 0.00000 0.00000 -0.00620 0.00000
13 8PY 0.00000 0.00000 -0.00620 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00875
15 9PX 0.00000 0.00000 0.00000 0.00200 0.00000
16 9PY 0.00000 0.00000 0.00200 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00242
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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 1.19276
34 13F+1 0.00000 0.00000 0.00000 1.19278 0.00000
35 13F-1 0.00000 0.00000 1.19278 0.00000 0.00000
36 13F+2 1.19289 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 1.19289 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.55047
41 14F+1 0.00000 0.00000 0.00000 -0.55067 0.00000
42 14F-1 0.00000 0.00000 -0.55067 0.00000 0.00000
43 14F+2 -0.55122 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 -0.55122 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
(T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 6.83478 6.83478 6.90135 6.90135 6.92276
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01001
2 2S 0.00000 0.00000 0.00000 0.00000 0.03372
3 3S 0.00000 0.00000 0.00000 0.00000 -0.01859
4 4S 0.00000 0.00000 0.00000 0.00000 -0.02896
5 5S 0.00000 0.00000 0.00000 0.00000 0.00900
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 1.20500
19 10D+1 0.00000 0.00000 1.20507 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 1.20507 0.00000
21 10D+2 1.20509 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 1.20509 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.81866
24 11D+1 0.00000 0.00000 -0.81871 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.81871 0.00000
26 11D+2 -0.81887 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.81887 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.30382
29 12D+1 0.00000 0.00000 0.30406 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.30406 0.00000
31 12D+2 0.30471 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.30471 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
(T2G)--V
Eigenvalues -- 8.26711
1 1 O 1S 1.26652
2 2S 3.24733
3 3S -2.49488
4 4S -2.05597
5 5S 0.62705
6 6PX 0.00000
7 6PY 0.00000
8 6PZ 0.00000
9 7PX 0.00000
10 7PY 0.00000
11 7PZ 0.00000
12 8PX 0.00000
13 8PY 0.00000
14 8PZ 0.00000
15 9PX 0.00000
16 9PY 0.00000
17 9PZ 0.00000
18 10D 0 -0.00977
19 10D+1 0.00000
20 10D-1 0.00000
21 10D+2 0.00000
22 10D-2 0.00000
23 11D 0 0.00983
24 11D+1 0.00000
25 11D-1 0.00000
26 11D+2 0.00000
27 11D-2 0.00000
28 12D 0 -0.00447
29 12D+1 0.00000
30 12D-1 0.00000
31 12D+2 0.00000
32 12D-2 0.00000
33 13F 0 0.00000
34 13F+1 0.00000
35 13F-1 0.00000
36 13F+2 0.00000
37 13F-2 0.00000
38 13F+3 0.00000
39 13F-3 0.00000
40 14F 0 0.00000
41 14F+1 0.00000
42 14F-1 0.00000
43 14F+2 0.00000
44 14F-2 0.00000
45 14F+3 0.00000
46 14F-3 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00427
2 2S -0.13366 0.31929
3 3S 0.00612 0.09064 0.02778
4 4S -0.07919 0.20990 0.05999 0.13807
5 5S -0.00219 0.00353 0.00097 0.00232 0.00004
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 0.00001 0.00039 0.00012 0.00026 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 -0.00005 0.00063 0.00019 0.00042 0.00001
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
28 12D 0 -0.00082 0.00203 0.00058 0.00133 0.00002
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.15565
7 6PY 0.00000 0.15565
8 6PZ 0.00000 0.00000 0.14306
9 7PX 0.20034 0.00000 0.00000 0.25785
10 7PY 0.00000 0.20034 0.00000 0.00000 0.25785
11 7PZ 0.00000 0.00000 0.18126 0.00000 0.00000
12 8PX 0.11945 0.00000 0.00000 0.15375 0.00000
13 8PY 0.00000 0.11945 0.00000 0.00000 0.15375
14 8PZ 0.00000 0.00000 0.13081 0.00000 0.00000
15 9PX 0.00342 0.00000 0.00000 0.00440 0.00000
16 9PY 0.00000 0.00342 0.00000 0.00000 0.00440
17 9PZ 0.00000 0.00000 0.01146 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
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 14F-3 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00853
2 2S -0.02743 0.63857
3 3S 0.00649 0.13678 0.05556
4 4S -0.02341 0.34819 0.06279 0.27615
5 5S -0.00028 0.00330 0.00048 0.00363 0.00008
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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.15565
7 6PY 0.00000 0.15565
8 6PZ 0.00000 0.00000 0.28613
9 7PX 0.12024 0.00000 0.00000 0.25785
10 7PY 0.00000 0.12024 0.00000 0.00000 0.25785
11 7PZ 0.00000 0.00000 0.21758 0.00000 0.00000
12 8PX 0.02439 0.00000 0.00000 0.10000 0.00000
13 8PY 0.00000 0.02439 0.00000 0.00000 0.10000
14 8PZ 0.00000 0.00000 0.05342 0.00000 0.00000
15 9PX 0.00016 0.00000 0.00000 0.00091 0.00000
16 9PY 0.00000 0.00016 0.00000 0.00000 0.00091
17 9PZ 0.00000 0.00000 0.00110 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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.45931
12 8PX 0.00000 0.09167
13 8PY 0.00000 0.00000 0.09167
14 8PZ 0.21559 0.00000 0.00000 0.23921
15 9PX 0.00000 0.00163 0.00000 0.00000 0.00007
16 9PY 0.00000 0.00000 0.00163 0.00000 0.00000
17 9PZ 0.00603 0.00000 0.00000 0.01300 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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00007
17 9PZ 0.00000 0.00184
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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 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 0.00000
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
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00003
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00002
34 13F+1 0.00000 0.00000 0.00000 0.00003
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00003
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00002
42 14F-1 0.00000 0.00002
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 14F-3 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96390 0.98195 0.98195 0.00000
2 2S 1.09941 0.54971 0.54971 0.00000
3 3S 0.26209 0.13105 0.13105 0.00000
4 4S 0.66734 0.33367 0.33367 0.00000
5 5S 0.00721 0.00361 0.00361 0.00000
6 6PX 0.30045 0.30045 0.00000 0.30045
7 6PY 0.30045 0.30045 0.00000 0.30045
8 6PZ 0.55823 0.27911 0.27911 0.00000
9 7PX 0.47900 0.47900 0.00000 0.47900
10 7PY 0.47900 0.47900 0.00000 0.47900
11 7PZ 0.89852 0.44926 0.44926 0.00000
12 8PX 0.21768 0.21768 0.00000 0.21768
13 8PY 0.21768 0.21768 0.00000 0.21768
14 8PZ 0.52122 0.26061 0.26061 0.00000
15 9PX 0.00278 0.00278 0.00000 0.00278
16 9PY 0.00278 0.00278 0.00000 0.00278
17 9PZ 0.02197 0.01099 0.01099 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 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00003 0.00002 0.00002 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00003 0.00002 0.00002 0.00000
34 13F+1 0.00005 0.00005 0.00000 0.00005
35 13F-1 0.00005 0.00005 0.00000 0.00005
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00003 0.00002 0.00002 0.00000
41 14F+1 0.00004 0.00004 0.00000 0.00004
42 14F-1 0.00004 0.00004 0.00000 0.00004
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 O 8.000000
Atomic-Atomic Spin Densities.
1
1 O 2.000000
Mulliken charges and spin densities:
1 2
1 O 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 11.2349
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= -4.6226 YY= -4.6226 ZZ= -5.8661
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4145 YY= 0.4145 ZZ= -0.8290
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= -3.0915 YYYY= -3.0915 ZZZZ= -4.9283 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.0305 XXZZ= -1.3372 YYZZ= -1.3372
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.780190358414D+02 KE= 7.478387436549D+01
Symmetry AG KE= 6.463781083457D+01
Symmetry B1G KE= 2.737309748716D-54
Symmetry B2G KE= 2.914867484538D-37
Symmetry B3G KE= 2.914867484538D-37
Symmetry AU KE= 3.391167144167D-36
Symmetry B1U KE= 4.895159753071D+00
Symmetry B2U KE= 2.625451888926D+00
Symmetry B3U KE= 2.625451888926D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -20.709120 29.219852
2 (A1G)--O -1.405801 3.099054
3 O -0.702799 2.447580
4 O -0.702799 2.625452
5 O -0.606692 2.625452
6 V 0.153404 0.252722
7 V 0.153404 0.252722
8 V 0.155190 0.408246
9 V 0.162938 0.295059
10 (T2G)--V 0.622212 0.718649
11 V 0.622212 0.718649
12 (T2G)--V 0.638163 0.718446
13 (T2G)--V 0.638163 0.718446
14 V 0.642836 0.718467
15 V 0.868553 1.872875
16 V 0.868553 1.872875
17 V 0.912896 2.001743
18 V 1.263807 3.077971
19 V 1.995030 2.155053
20 V 1.995030 2.155053
21 V 2.017275 2.154774
22 (A2U)--V 2.017275 2.154774
23 V 2.030494 2.154533
24 V 2.030494 2.154533
25 V 2.034834 2.154457
26 (EG)--V 2.042615 2.719823
27 (T2G)--V 2.042615 2.719823
28 (T2G)--V 2.089141 2.720083
29 (T2G)--V 2.089141 2.720083
30 (EG)--V 2.102859 2.720251
31 (T1U)--V 4.063437 9.458189
32 (T1U)--V 4.063437 9.458189
33 (T1U)--V 4.138620 9.464763
34 V 6.335141 7.404943
35 V 6.335141 7.404943
36 V 6.380914 7.405222
37 (A2U)--V 6.380914 7.405222
38 V 6.408140 7.405078
39 V 6.408140 7.405078
40 V 6.417096 7.405246
41 (T2G)--V 6.834777 9.571391
42 (T2G)--V 6.834777 9.571391
43 (T2G)--V 6.901351 9.571334
44 (T2G)--V 6.901351 9.571334
45 (T2G)--V 6.922757 9.571810
46 (T2G)--V 8.267106 26.231414
Total kinetic energy from orbitals= 8.003477814334D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 2.026662 2.026662 -4.053324
--------------------------------------------------------
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 -4.0533 293.296 104.655 97.833 0.0000 0.0000 1.0000
1 O(17) Bbb 2.0267 -146.648 -52.328 -48.916 1.0000 0.0000 0.0000
Bcc 2.0267 -146.648 -52.328 -48.916 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Apr 3 23:43:20 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\O1(3)\LOOS\03-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\O\\Version=ES
64L-G09RevD.01\HF=-74.8065084\MP2=-74.9593767\MP3=-74.9740722\PUHF=-74
.8065084\PMP2-0=-74.9593767\MP4SDQ=-74.9750918\CCSD=-74.9753444\CCSD(T
)=-74.9788501\RMSD=9.831e-09\PG=OH [O(O1)]\\@
A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE
YOU MAY NEVER GET OVER. -- BEN FRANKLIN
Job cpu time: 0 days 0 hours 0 minutes 56.6 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 3 23:43:20 2019.