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srDFT_G2/G09/O2/O_vtz.out
Pierre-Francois Loos 0dbdc032c1 N2 and O2
2019-04-01 14:47:40 +02:00

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Entering Gaussian System, Link 0=g09
Input=O_vtz.inp
Output=O_vtz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25493.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25494.
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
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 13:58:13 2019, MaxMem= 0 cpu: 0.0
(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 Mon Apr 1 13:58:13 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 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 Mon Apr 1 13:58:13 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 26 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 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.1428000000D+01 0.1000000000D+01
There are 10 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 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 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 1 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 52 primitive gaussians, 35 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 Mon Apr 1 13:58:14 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= 30 RedAO= T EigKep= 1.54D-01 NBF= 8 2 2 2 1 5 5 5
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
Leave Link 302 at Mon Apr 1 13:58:14 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:58:14 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -74.6180132495559
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
(T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
(A1G)
Leave Link 401 at Mon Apr 1 13:58:14 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=2086352.
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
LenX= 33498006 LenY= 33496340
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= 465 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= -74.7907976193837
DIIS: error= 8.19D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7907976193837 IErMin= 1 ErrMin= 8.19D-02
ErrMax= 8.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-02 BMatP= 7.72D-02
IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.933 Goal= None Shift= 0.000
GapD= 0.933 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.11D-03 MaxDP=5.96D-02 OVMax= 6.58D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8044323186493 Delta-E= -0.013634699266 Rises=F Damp=F
DIIS: error= 1.36D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.8044323186493 IErMin= 2 ErrMin= 1.36D-02
ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 7.72D-02
IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
Coeff-Com: 0.265D-01 0.974D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.228D-01 0.977D+00
Gap= 0.902 Goal= None Shift= 0.000
RMSDP=1.12D-03 MaxDP=1.45D-02 DE=-1.36D-02 OVMax= 2.07D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8053815151151 Delta-E= -0.000949196466 Rises=F Damp=F
DIIS: error= 6.12D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.8053815151151 IErMin= 3 ErrMin= 6.12D-03
ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 2.19D-03
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02
Coeff-Com: -0.195D-01 0.313D+00 0.706D+00
Coeff-En: 0.000D+00 0.127D+00 0.873D+00
Coeff: -0.183D-01 0.302D+00 0.716D+00
Gap= 0.911 Goal= None Shift= 0.000
RMSDP=3.89D-04 MaxDP=5.32D-03 DE=-9.49D-04 OVMax= 7.59D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8056427000114 Delta-E= -0.000261184896 Rises=F Damp=F
DIIS: error= 4.62D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.8056427000114 IErMin= 4 ErrMin= 4.62D-04
ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.10D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03
Coeff-Com: 0.466D-02-0.816D-01-0.179D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.464D-02-0.812D-01-0.178D+00 0.125D+01
Gap= 0.911 Goal= None Shift= 0.000
RMSDP=3.27D-05 MaxDP=4.79D-04 DE=-2.61D-04 OVMax= 6.61D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8056443719810 Delta-E= -0.000001671970 Rises=F Damp=F
DIIS: error= 6.24D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.8056443719810 IErMin= 5 ErrMin= 6.24D-05
ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.38D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01
Coeff: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01
Gap= 0.911 Goal= None Shift= 0.000
RMSDP=6.14D-06 MaxDP=1.02D-04 DE=-1.67D-06 OVMax= 1.26D-04
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8056444135139 Delta-E= -0.000000041533 Rises=F Damp=F
DIIS: error= 6.83D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.8056444135139 IErMin= 6 ErrMin= 6.83D-06
ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 2.85D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01
Coeff: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01
Gap= 0.911 Goal= None Shift= 0.000
RMSDP=6.63D-07 MaxDP=7.75D-06 DE=-4.15D-08 OVMax= 1.16D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8056444139157 Delta-E= -0.000000000402 Rises=F Damp=F
DIIS: error= 2.89D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.8056444139157 IErMin= 7 ErrMin= 2.89D-07
ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 5.15D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00
Coeff-Com: 0.115D+01
Coeff: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00
Coeff: 0.115D+01
Gap= 0.911 Goal= None Shift= 0.000
RMSDP=2.03D-08 MaxDP=3.32D-07 DE=-4.02D-10 OVMax= 3.01D-07
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.8056444139162 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.46D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -74.8056444139162 IErMin= 8 ErrMin= 1.46D-08
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 7.59D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02
Coeff-Com: -0.122D+00 0.111D+01
Coeff: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02
Coeff: -0.122D+00 0.111D+01
Gap= 0.911 Goal= None Shift= 0.000
RMSDP=1.78D-09 MaxDP=2.80D-08 DE=-4.97D-13 OVMax= 2.26D-08
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.8056444139 A.U. after 8 cycles
NFock= 8 Conv=0.18D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.480863908755D+01 PE=-1.780746009909D+02 EE= 2.846031748941D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 13:58:15 2019, MaxMem= 33554432 cpu: 0.3
(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= 2.14D-01 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 9.85D-05
Largest core mixing into a valence orbital is 1.25D-05
Largest valence mixing into a core orbital is 1.41D-04
Largest core mixing into a valence orbital is 5.51D-05
Range of M.O.s used for correlation: 2 30
NBasis= 30 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 29 NOA= 4 NOB= 2 NVA= 25 NVB= 27
Singles contribution to E2= -0.4211907442D-02
Leave Link 801 at Mon Apr 1 13:58:15 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33320337
LASXX= 5449 LTotXX= 5449 LenRXX= 5449
LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080
NonZer= 82824 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 799425
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= 33320337
LASXX= 2882 LTotXX= 2882 LenRXX= 36540
LTotAB= 2484 MaxLAS= 36540 LenRXY= 2484
NonZer= 41412 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 759920
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 = 0.6008828285D-02 E2= -0.3141647305D-01
alpha-beta T2 = 0.2140475993D-01 E2= -0.1094423636D+00
beta-beta T2 = 0.9450113598D-03 E2= -0.4387671316D-02
ANorm= 0.1014814319D+01
E2 = -0.1494584154D+00 EUMP2 = -0.74955102829295D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74805644414D+02 E(PMP2)= -0.74955102829D+02
Leave Link 804 at Mon Apr 1 13:58:15 2019, MaxMem= 33554432 cpu: 0.4
(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=2054083.
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= 465 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)= 0.16742589D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1108655D-02 conv= 1.00D-05.
RLE energy= -0.1474289992
E3= -0.14698278D-01 EROMP3= -0.74969801107D+02
E4(SDQ)= -0.94459504D-03 ROMP4(SDQ)= -0.74970745702D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14739943 E(Corr)= -74.953043846
NORM(A)= 0.10143058D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.1800588D-02 conv= 1.00D-05.
RLE energy= -0.1493630651
DE(Corr)= -0.16186068 E(CORR)= -74.967505092 Delta=-1.45D-02
NORM(A)= 0.10147536D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.3686446D-02 conv= 1.00D-05.
RLE energy= -0.1573848279
DE(Corr)= -0.16219159 E(CORR)= -74.967836003 Delta=-3.31D-04
NORM(A)= 0.10168988D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.7479849D-02 conv= 1.00D-05.
RLE energy= -0.1664386441
DE(Corr)= -0.16370273 E(CORR)= -74.969347143 Delta=-1.51D-03
NORM(A)= 0.10197955D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.8465702D-03 conv= 1.00D-05.
RLE energy= -0.1668706738
DE(Corr)= -0.16545235 E(CORR)= -74.971096760 Delta=-1.75D-03
NORM(A)= 0.10199617D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.4704817D-03 conv= 1.00D-05.
RLE energy= -0.1652343974
DE(Corr)= -0.16554213 E(CORR)= -74.971186541 Delta=-8.98D-05
NORM(A)= 0.10194124D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 9.8120883D-05 conv= 1.00D-05.
RLE energy= -0.1652397544
DE(Corr)= -0.16523679 E(CORR)= -74.970881202 Delta= 3.05D-04
NORM(A)= 0.10194144D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.0668721D-05 conv= 1.00D-05.
RLE energy= -0.1652375484
DE(Corr)= -0.16523805 E(CORR)= -74.970882460 Delta=-1.26D-06
NORM(A)= 0.10194134D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.9468628D-06 conv= 1.00D-05.
RLE energy= -0.1652375661
DE(Corr)= -0.16523757 E(CORR)= -74.970881986 Delta= 4.74D-07
NORM(A)= 0.10194134D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2198848D-06 conv= 1.00D-05.
RLE energy= -0.1652375595
DE(Corr)= -0.16523756 E(CORR)= -74.970881972 Delta= 1.45D-08
NORM(A)= 0.10194134D+01
CI/CC converged in 10 iterations to DelEn= 1.45D-08 Conv= 1.00D-07 ErrA1= 1.22D-06 Conv= 1.00D-05
Largest amplitude= 4.80D-02
Time for triples= 5.54 seconds.
T4(CCSD)= -0.29877604D-02
T5(CCSD)= 0.13500606D-04
CCSD(T)= -0.74973856232D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 13:58:43 2019, MaxMem= 33554432 cpu: 7.7
(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) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
(?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B)
(?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415
Alpha virt. eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205
Alpha virt. eigenvalues -- 1.61205 1.65829 1.65829 1.67194 3.93798
Alpha virt. eigenvalues -- 3.93798 4.01414 5.41049 5.41049 5.45761
Alpha virt. eigenvalues -- 5.45761 5.48570 5.48570 5.49493 6.51786
Alpha virt. eigenvalues -- 6.51786 6.58662 6.58662 6.60833 7.48649
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -20.70309 -1.40216 -0.69900 -0.69900 -0.60415
1 1 O 1S 0.97744 -0.22199 0.00000 0.00000 0.00000
2 2S -0.00796 0.56223 0.00000 0.00000 0.00000
3 3S 0.04263 0.16095 0.00000 0.00000 0.00000
4 4S 0.00214 0.37874 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.37971 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.39445 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.39445
8 6PX 0.00000 0.00000 0.47556 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.50609 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.50609
11 7PX 0.00000 0.00000 0.36318 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.30895 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.30895
14 8D 0 -0.00009 -0.00018 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00015 0.00032 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00009 -0.00137 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00016 0.00237 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00439
25 10F+1 0.00000 0.00000 0.00252 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00179 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00566
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00325 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.00694 0.00000
6 7 8 9 10
V V V (T2G)--V (T2G)--V
Eigenvalues -- 0.69883 0.69883 0.74434 0.88780 1.61205
1 1 O 1S 0.00000 0.00000 0.00000 0.03660 0.00000
2 2S 0.00000 0.00000 0.00000 -1.36423 0.00000
3 3S 0.00000 0.00000 0.00000 -0.24213 0.00000
4 4S 0.00000 0.00000 0.00000 1.66455 0.00000
5 5PX 0.00000 0.00000 -0.24894 0.00000 0.00000
6 5PY -0.22858 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.22858 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.76254 0.00000 0.00000
9 6PY -0.74267 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.74267 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.20076 0.00000 0.00000
12 7PY 1.21747 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 1.21747 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.00282 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01439
17 8D+2 0.00000 0.00000 0.00000 0.00489 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00530 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 1.00729
22 9D+2 0.00000 0.00000 0.00000 -0.00917 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00127 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 -0.00162 0.00000 0.00000
26 10F-1 -0.00052 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00164 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00209 0.00000 0.00000
30 10F-3 0.00200 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
Eigenvalues -- 1.61205 1.65829 1.65829 1.67194 3.93798
1 1 O 1S 0.00000 0.00000 0.00000 -0.00220 0.00000
2 2S 0.00000 0.00000 0.00000 -0.01891 0.00000
3 3S 0.00000 0.00000 0.00000 0.00347 0.00000
4 4S 0.00000 0.00000 0.00000 0.01467 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.23173
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.43432
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.57893
14 8D 0 -0.01246 0.00000 0.00000 0.00699 0.00000
15 8D+1 0.00000 -0.01418 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00720 0.00000 0.00000 -0.01211 0.00000
18 8D-2 0.00000 0.00000 -0.01418 0.00000 0.00000
19 9D 0 0.87234 0.00000 0.00000 -0.50352 0.00000
20 9D+1 0.00000 1.00718 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.50364 0.00000 0.00000 0.87213 0.00000
23 9D-2 0.00000 0.00000 1.00718 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00525
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00678
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 3.93798 4.01414 5.41049 5.41049 5.45761
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 5PX 0.00000 -1.23239 0.00000 0.00000 0.00000
6 5PY -1.23173 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 1.43431 0.00000 0.00000 0.00000
9 6PY 1.43432 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.58231 0.00000 0.00000 0.00000
12 7PY -0.57893 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.79057 0.00000 0.00000
25 10F+1 0.00000 0.00666 0.00000 0.00000 0.79057
26 10F-1 0.00214 0.00000 0.00000 0.96825 0.00000
27 10F+2 0.00000 0.00000 0.61237 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 -0.00860 0.00000 0.00000 0.61237
30 10F-3 -0.00830 0.00000 0.00000 0.25000 0.00000
21 22 23 24 25
(A2U)--V V V V (T2G)--V
Eigenvalues -- 5.45761 5.48570 5.48570 5.49493 6.51786
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 5PX 0.00000 0.00000 0.00000 -0.01119 0.00000
6 5PY 0.00000 0.00000 -0.00726 0.00000 0.00000
7 5PZ 0.00000 -0.00726 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.01958 0.00000
9 6PY 0.00000 0.00000 0.01746 0.00000 0.00000
10 6PZ 0.00000 0.01746 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.00802 0.00000
12 7PY 0.00000 0.00000 -0.00527 0.00000 0.00000
13 7PZ 0.00000 -0.00527 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 1.16378
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.58307
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.61233 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.61233 0.00000
26 10F-1 0.00000 0.00000 -0.24998 0.00000 0.00000
27 10F+2 0.00000 0.79052 0.00000 0.00000 0.00000
28 10F-2 1.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.79051 0.00000
30 10F-3 0.00000 0.00000 0.96818 0.00000 0.00000
26 27 28 29 30
(T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 6.51786 6.58662 6.58662 6.60833 7.48649
1 1 O 1S 0.00000 0.00000 0.00000 0.01485 1.18818
2 2S 0.00000 0.00000 0.00000 0.04151 2.77236
3 3S 0.00000 0.00000 0.00000 -0.02966 -2.42102
4 4S 0.00000 0.00000 0.00000 -0.02313 -1.18678
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 1.00787 0.00000 0.00000 -0.58184 0.00741
15 8D+1 0.00000 1.16379 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.58189 0.00000 0.00000 1.00778 -0.01283
18 8D-2 0.00000 0.00000 1.16379 0.00000 0.00000
19 9D 0 -0.50495 0.00000 0.00000 0.29165 -0.00492
20 9D+1 0.00000 -0.58325 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.29154 0.00000 0.00000 -0.50515 0.00852
23 9D-2 0.00000 0.00000 -0.58325 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00467
2 2S -0.13259 0.31617
3 3S 0.00594 0.09015 0.02772
4 4S -0.08199 0.21292 0.06105 0.14345
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14418
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18058
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13790
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00004 -0.00010 -0.00003 -0.00007 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00008 0.00018 0.00006 0.00012 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00021 -0.00077 -0.00022 -0.00052 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00037 0.00133 0.00039 0.00090 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00096
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00123
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.15559
7 5PZ 0.00000 0.15559
8 6PX 0.00000 0.00000 0.22616
9 6PY 0.19963 0.00000 0.00000 0.25612
10 6PZ 0.00000 0.19963 0.00000 0.00000 0.25612
11 7PX 0.00000 0.00000 0.17271 0.00000 0.00000
12 7PY 0.12187 0.00000 0.00000 0.15636 0.00000
13 7PZ 0.00000 0.12187 0.00000 0.00000 0.15636
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00173 0.00000 0.00000 0.00222
25 10F+1 0.00000 0.00000 0.00120 0.00000 0.00000
26 10F-1 0.00071 0.00000 0.00000 0.00091 0.00000
27 10F+2 0.00000 -0.00223 0.00000 0.00000 -0.00287
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00155 0.00000 0.00000
30 10F-3 -0.00274 0.00000 0.00000 -0.00351 0.00000
11 12 13 14 15
11 7PX 0.13190
12 7PY 0.00000 0.09545
13 7PZ 0.00000 0.00000 0.09545
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00136 0.00000 0.00000
25 10F+1 0.00091 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00055 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00175 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00118 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00214 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00002
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00003
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00001
30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00005
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00467
2 2S -0.13259 0.31617
3 3S 0.00594 0.09015 0.02772
4 4S -0.08199 0.21292 0.06105 0.14345
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14418
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18058
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13790
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00004 -0.00010 -0.00003 -0.00007 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00008 0.00018 0.00006 0.00012 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00021 -0.00077 -0.00022 -0.00052 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00037 0.00133 0.00039 0.00090 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00096
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00123
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.22616
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.17271 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00120 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00155 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.13190
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00091 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00118 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00001
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00934
2 2S -0.02721 0.63233
3 3S 0.00629 0.13604 0.05545
4 4S -0.02424 0.35320 0.06390 0.28690
5 5PX 0.00000 0.00000 0.00000 0.00000 0.28837
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.21676
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05631
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.15559
7 5PZ 0.00000 0.15559
8 6PX 0.00000 0.00000 0.45231
9 6PY 0.11981 0.00000 0.00000 0.25612
10 6PZ 0.00000 0.11981 0.00000 0.00000 0.25612
11 7PX 0.00000 0.00000 0.22467 0.00000 0.00000
12 7PY 0.02488 0.00000 0.00000 0.10170 0.00000
13 7PZ 0.00000 0.02488 0.00000 0.00000 0.10170
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.26380
12 7PY 0.00000 0.09545
13 7PZ 0.00000 0.00000 0.09545
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00002
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00003
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00002
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00005
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96418 0.98209 0.98209 0.00000
2 2S 1.09437 0.54718 0.54718 0.00000
3 3S 0.26168 0.13084 0.13084 0.00000
4 4S 0.67975 0.33988 0.33988 0.00000
5 5PX 0.56144 0.28072 0.28072 0.00000
6 5PY 0.30029 0.30029 0.00000 0.30029
7 5PZ 0.30029 0.30029 0.00000 0.30029
8 6PX 0.89374 0.44687 0.44687 0.00000
9 6PY 0.47763 0.47763 0.00000 0.47763
10 6PZ 0.47763 0.47763 0.00000 0.47763
11 7PX 0.54479 0.27239 0.27239 0.00000
12 7PY 0.22203 0.22203 0.00000 0.22203
13 7PZ 0.22203 0.22203 0.00000 0.22203
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00001 0.00001 0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00002 0.00002 0.00000 0.00002
25 10F+1 0.00001 0.00001 0.00001 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00003 0.00003 0.00000 0.00003
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00002 0.00001 0.00001 0.00000
30 10F-3 0.00005 0.00005 0.00000 0.00005
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>= 11.0784
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= -5.7659 YY= -4.5675 ZZ= -4.5675
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7989 YY= 0.3995 ZZ= 0.3995
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= -4.4322 YYYY= -2.9305 ZZZZ= -2.9305 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.2271 XXZZ= -1.2271 YYZZ= -0.9768
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.780746009743D+02 KE= 7.480863908755D+01
Symmetry AG KE= 6.464163452236D+01
Symmetry B1G KE= 2.484590412403D-37
Symmetry B2G KE= 2.484590412404D-37
Symmetry B3G KE= 4.056750647209D-54
Symmetry AU KE= 3.091703283850D-36
Symmetry B1U KE= 2.623872960541D+00
Symmetry B2U KE= 2.623872960541D+00
Symmetry B3U KE= 4.919258644113D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -20.703086 29.222454
2 (A1G)--O -1.402160 3.098364
3 O -0.698996 2.459629
4 O -0.698996 2.623873
5 O -0.604148 2.623873
6 V 0.698830 1.679389
7 V 0.698830 1.679389
8 V 0.744340 1.834686
9 (T2G)--V 0.887804 2.564825
10 (T2G)--V 1.612055 2.239822
11 (T2G)--V 1.612055 2.239822
12 (T2G)--V 1.658290 2.240062
13 (T2G)--V 1.658290 2.240062
14 (T2G)--V 1.671944 2.240310
15 V 3.937978 9.369778
16 V 3.937978 9.369778
17 V 4.014144 9.378432
18 V 5.410494 6.426000
19 V 5.410494 6.426000
20 V 5.457613 6.426000
21 (A2U)--V 5.457613 6.426000
22 V 5.485705 6.425642
23 V 5.485705 6.425642
24 V 5.494930 6.425934
25 (T2G)--V 6.517861 9.285026
26 (T2G)--V 6.517861 9.285026
27 (T2G)--V 6.586622 9.284786
28 (T2G)--V 6.586622 9.284786
29 (T2G)--V 6.608333 9.286443
30 (T2G)--V 7.486490 24.509688
Total kinetic energy from orbitals= 8.005638500864D+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 -4.051108 2.025554 2.025554
--------------------------------------------------------
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 -4.0511 293.135 104.598 97.779 1.0000 0.0000 0.0000
1 O(17) Bbb 2.0256 -146.568 -52.299 -48.890 0.0000 0.0000 1.0000
Bcc 2.0256 -146.568 -52.299 -48.890 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 13:58:43 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVTZ\O1(3)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
evD.01\HF=-74.8056444\MP2=-74.9551028\MP3=-74.9698011\PUHF=-74.8056444
\PMP2-0=-74.9551028\MP4SDQ=-74.9707457\CCSD=-74.970882\CCSD(T)=-74.973
8562\RMSD=1.777e-09\PG=OH [O(O1)]\\@
WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL
Job cpu time: 0 days 0 hours 0 minutes 9.7 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 13:58:43 2019.
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