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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/42960/Gau-10125.inp" -scrdir="/mnt/beegfs/tmpdir/42960/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10126.
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-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=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 23:28:59 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 23:28:59 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 23:28:59 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 25 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.7896000000D-01 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.6856000000D-01 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.3320000000D+00 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 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 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 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
23 basis functions, 43 primitive gaussians, 25 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 23:28:59 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= 23 RedAO= T EigKep= 2.78D-01 NBF= 8 2 2 2 0 3 3 3
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
Leave Link 302 at Wed Apr 3 23:29:00 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 3 23:29:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -74.6017984169223
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
(T2G) (EG)
Leave Link 401 at Wed Apr 3 23:29:00 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=891095.
IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
LenX= 33519322 LenY= 33518256
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= 276 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= -74.7780060205507
DIIS: error= 5.16D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7780060205507 IErMin= 1 ErrMin= 5.16D-02
ErrMax= 5.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-02 BMatP= 3.01D-02
IDIUse=3 WtCom= 4.84D-01 WtEn= 5.16D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.396 Goal= None Shift= 0.000
GapD= 0.396 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.36D-03 MaxDP=8.30D-02 OVMax= 1.21D-01
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7811754952635 Delta-E= -0.003169474713 Rises=F Damp=T
DIIS: error= 2.40D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.7811754952635 IErMin= 2 ErrMin= 2.40D-02
ErrMax= 2.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-03 BMatP= 3.01D-02
IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
Coeff-Com: -0.715D-01 0.107D+01
Coeff-En: 0.383D+00 0.617D+00
Coeff: 0.376D-01 0.962D+00
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=4.19D-03 MaxDP=5.19D-02 DE=-3.17D-03 OVMax= 1.22D-01
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7843818177964 Delta-E= -0.003206322533 Rises=F Damp=F
DIIS: error= 2.18D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.7843818177964 IErMin= 3 ErrMin= 2.18D-02
ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-03 BMatP= 5.92D-03
IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01
Coeff-Com: -0.274D+00 0.604D+00 0.670D+00
Coeff-En: 0.000D+00 0.362D+00 0.638D+00
Coeff: -0.214D+00 0.551D+00 0.663D+00
Gap= 0.369 Goal= None Shift= 0.000
RMSDP=3.14D-03 MaxDP=3.95D-02 DE=-3.21D-03 OVMax= 5.03D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7903668327248 Delta-E= -0.005985014928 Rises=F Damp=F
DIIS: error= 6.62D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.7903668327248 IErMin= 4 ErrMin= 6.62D-03
ErrMax= 6.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-04 BMatP= 4.50D-03
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.62D-02
Coeff-Com: -0.102D+00 0.223D+00 0.216D-01 0.858D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.953D-01 0.208D+00 0.201D-01 0.867D+00
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=6.94D-04 MaxDP=8.33D-03 DE=-5.99D-03 OVMax= 1.14D-02
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7908325066041 Delta-E= -0.000465673879 Rises=F Damp=F
DIIS: error= 3.16D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.7908325066041 IErMin= 5 ErrMin= 3.16D-03
ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-05 BMatP= 3.68D-04
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02
Coeff-Com: -0.519D-01 0.951D-01 0.157D+00-0.967D+00 0.177D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.502D-01 0.921D-01 0.152D+00-0.936D+00 0.174D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.97D-04 MaxDP=3.79D-03 DE=-4.66D-04 OVMax= 4.61D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7909320550943 Delta-E= -0.000099548490 Rises=F Damp=F
DIIS: error= 1.38D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.7909320550943 IErMin= 6 ErrMin= 1.38D-03
ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 8.29D-05
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02
Coeff-Com: 0.415D-02-0.489D-02-0.387D-01-0.135D+00-0.357D-01 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.409D-02-0.482D-02-0.381D-01-0.133D+00-0.352D-01 0.121D+01
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=2.94D-04 MaxDP=3.65D-03 DE=-9.95D-05 OVMax= 4.86D-03
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7909584088930 Delta-E= -0.000026353799 Rises=F Damp=F
DIIS: error= 1.06D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.7909584088930 IErMin= 7 ErrMin= 1.06D-04
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.64D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
Coeff-Com: 0.319D-03-0.994D-03 0.213D-02 0.831D-01-0.124D+00-0.766D-01
Coeff-Com: 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.318D-03-0.993D-03 0.213D-02 0.830D-01-0.124D+00-0.765D-01
Coeff: 0.112D+01
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=2.50D-05 MaxDP=3.05D-04 DE=-2.64D-05 OVMax= 3.76D-04
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7909586262260 Delta-E= -0.000000217333 Rises=F Damp=F
DIIS: error= 8.49D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -74.7909586262260 IErMin= 8 ErrMin= 8.49D-06
ErrMax= 8.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-10 BMatP= 1.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-03-0.255D-03 0.450D-03-0.410D-02 0.112D-01-0.167D-01
Coeff-Com: -0.742D-01 0.108D+01
Coeff: 0.113D-03-0.255D-03 0.450D-03-0.410D-02 0.112D-01-0.167D-01
Coeff: -0.742D-01 0.108D+01
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=7.35D-07 MaxDP=7.29D-06 DE=-2.17D-07 OVMax= 1.06D-05
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7909586268591 Delta-E= -0.000000000633 Rises=F Damp=F
DIIS: error= 3.51D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -74.7909586268591 IErMin= 9 ErrMin= 3.51D-06
ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 6.74D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.223D-04-0.434D-04-0.685D-04 0.104D-02-0.193D-02 0.245D-02
Coeff-Com: 0.879D-02-0.116D+00 0.111D+01
Coeff: 0.223D-04-0.434D-04-0.685D-04 0.104D-02-0.193D-02 0.245D-02
Coeff: 0.879D-02-0.116D+00 0.111D+01
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=5.33D-07 MaxDP=6.71D-06 DE=-6.33D-10 OVMax= 8.98D-06
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7909586270124 Delta-E= -0.000000000153 Rises=F Damp=F
DIIS: error= 6.29D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -74.7909586270124 IErMin=10 ErrMin= 6.29D-07
ErrMax= 6.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 1.03D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.127D-05-0.254D-05 0.814D-06-0.621D-04 0.112D-03-0.170D-04
Coeff-Com: -0.107D-02 0.139D-01-0.216D+00 0.120D+01
Coeff: 0.127D-05-0.254D-05 0.814D-06-0.621D-04 0.112D-03-0.170D-04
Coeff: -0.107D-02 0.139D-01-0.216D+00 0.120D+01
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=1.13D-07 MaxDP=1.42D-06 DE=-1.53D-10 OVMax= 1.89D-06
Cycle 11 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7909586270177 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.89D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -74.7909586270177 IErMin=11 ErrMin= 3.89D-08
ErrMax= 3.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 3.39D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.202D-06-0.379D-06-0.659D-06 0.387D-05-0.728D-05 0.181D-04
Coeff-Com: -0.758D-05-0.368D-03 0.877D-02-0.712D-01 0.106D+01
Coeff: 0.202D-06-0.379D-06-0.659D-06 0.387D-05-0.728D-05 0.181D-04
Coeff: -0.758D-05-0.368D-03 0.877D-02-0.712D-01 0.106D+01
Gap= 0.366 Goal= None Shift= 0.000
RMSDP=6.44D-09 MaxDP=8.08D-08 DE=-5.23D-12 OVMax= 1.07D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.7909586270 A.U. after 11 cycles
NFock= 11 Conv=0.64D-08 -V/T= 2.0005
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.475135129517D+01 PE=-1.779303831754D+02 EE= 2.838807325322D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Apr 3 23:29:00 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= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 4.84D-05
Largest core mixing into a valence orbital is 1.28D-05
Largest valence mixing into a core orbital is 9.12D-05
Largest core mixing into a valence orbital is 5.56D-05
Range of M.O.s used for correlation: 2 23
NBasis= 23 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 22 NOA= 4 NOB= 2 NVA= 18 NVB= 20
Singles contribution to E2= -0.3824730614D-02
Leave Link 801 at Wed Apr 3 23:29:01 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= 33380448
LASXX= 2304 LTotXX= 2304 LenRXX= 2304
LTotAB= 2842 MaxLAS= 28600 LenRXY= 28600
NonZer= 32032 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 751800
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= 33380448
LASXX= 1243 LTotXX= 1243 LenRXX= 14300
LTotAB= 1034 MaxLAS= 14300 LenRXY= 1034
NonZer= 16016 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 736230
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 = 0.5871484585D-02 E2= -0.2488058085D-01
alpha-beta T2 = 0.1991676472D-01 E2= -0.8351125692D-01
beta-beta T2 = 0.9090080025D-03 E2= -0.3554000048D-02
ANorm= 0.1014030272D+01
E2 = -0.1157705684D+00 EUMP2 = -0.74906729195452D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74790958627D+02 E(PMP2)= -0.74906729195D+02
Leave Link 804 at Wed Apr 3 23:29:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=862803.
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= 276 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)= 0.16104357D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 9.3059391D-03 conv= 1.00D-05.
RLE energy= -0.1143482834
E3= -0.14666504D-01 EROMP3= -0.74921395700D+02
E4(SDQ)= -0.18653429D-02 ROMP4(SDQ)= -0.74923261043D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11432919 E(Corr)= -74.905287814
NORM(A)= 0.10136144D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 9.0379964D-02 conv= 1.00D-05.
RLE energy= -0.1163409546
DE(Corr)= -0.12875133 E(CORR)= -74.919709961 Delta=-1.44D-02
NORM(A)= 0.10141290D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.1536591D-02 conv= 1.00D-05.
RLE energy= -0.1190059561
DE(Corr)= -0.12913647 E(CORR)= -74.920095092 Delta=-3.85D-04
NORM(A)= 0.10149452D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.8495051D-02 conv= 1.00D-05.
RLE energy= -0.1850705395
DE(Corr)= -0.12972813 E(CORR)= -74.920686760 Delta=-5.92D-04
NORM(A)= 0.10558696D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.6430040D-01 conv= 1.00D-05.
RLE energy= -0.1352028316
DE(Corr)= -0.14357928 E(CORR)= -74.934537906 Delta=-1.39D-02
NORM(A)= 0.10212558D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1621134D-02 conv= 1.00D-05.
RLE energy= -0.1327281416
DE(Corr)= -0.13324734 E(CORR)= -74.924205963 Delta= 1.03D-02
NORM(A)= 0.10202396D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.6566835D-04 conv= 1.00D-05.
RLE energy= -0.1327787157
DE(Corr)= -0.13276034 E(CORR)= -74.923718969 Delta= 4.87D-04
NORM(A)= 0.10202855D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.8063226D-04 conv= 1.00D-05.
RLE energy= -0.1327740697
DE(Corr)= -0.13277846 E(CORR)= -74.923737089 Delta=-1.81D-05
NORM(A)= 0.10202833D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.4055392D-05 conv= 1.00D-05.
RLE energy= -0.1327774580
DE(Corr)= -0.13277673 E(CORR)= -74.923735358 Delta= 1.73D-06
NORM(A)= 0.10202850D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.1099977D-05 conv= 1.00D-05.
RLE energy= -0.1327776451
DE(Corr)= -0.13277750 E(CORR)= -74.923736129 Delta=-7.71D-07
NORM(A)= 0.10202852D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.3570564D-06 conv= 1.00D-05.
RLE energy= -0.1327777034
DE(Corr)= -0.13277769 E(CORR)= -74.923736313 Delta=-1.84D-07
NORM(A)= 0.10202852D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.4732915D-06 conv= 1.00D-05.
RLE energy= -0.1327776614
DE(Corr)= -0.13277768 E(CORR)= -74.923736306 Delta= 6.93D-09
NORM(A)= 0.10202852D+01
CI/CC converged in 12 iterations to DelEn= 6.93D-09 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05
Largest amplitude= 4.34D-02
Time for triples= 5.17 seconds.
T4(CCSD)= -0.19784840D-02
T5(CCSD)= 0.12099075D-03
CCSD(T)= -0.74925593799D+02
Discarding MO integrals.
Leave Link 913 at Wed Apr 3 23:29:21 2019, MaxMem= 33554432 cpu: 8.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (?A) (?A) (?A)
Virtual (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G) (?B)
(?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.71801 -1.40904 -0.70288 -0.70288 -0.60651
Alpha virt. eigenvalues -- 0.18034 0.18400 0.18400 0.19699 0.91648
Alpha virt. eigenvalues -- 0.91648 0.94357 0.94357 0.95203 1.24571
Alpha virt. eigenvalues -- 1.24571 1.30709 1.71427 3.38901 3.38901
Alpha virt. eigenvalues -- 3.44999 3.44999 3.47062
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -20.71801 -1.40904 -0.70288 -0.70288 -0.60651
1 1 O 1S 0.99741 -0.22903 0.00000 0.00000 0.00000
2 2S 0.01432 0.51489 0.00000 0.00000 0.00000
3 3S -0.00422 0.55507 0.00000 0.00000 0.00000
4 4S 0.00114 0.01785 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.70571 0.00000
6 5PY 0.00000 0.00000 0.67017 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.70571
8 6PX 0.00000 0.00000 0.00000 0.42835 0.00000
9 6PY 0.00000 0.00000 0.45212 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.42835
11 7PX 0.00000 0.00000 0.00000 0.02220 0.00000
12 7PY 0.00000 0.00000 0.05705 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02220
14 8D 0 -0.00016 -0.00020 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 -0.00027 -0.00035 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00001 -0.00193 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 -0.00002 -0.00335 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.18034 0.18400 0.18400 0.19699 0.91648
1 1 O 1S 0.07594 0.00000 0.00000 0.00000 0.00000
2 2S -0.07773 0.00000 0.00000 0.00000 0.00000
3 3S -0.84649 0.00000 0.00000 0.00000 0.00000
4 4S 1.42116 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.14821 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.17707 0.00000
7 5PZ 0.00000 0.00000 -0.14821 0.00000 0.00000
8 6PX 0.00000 -0.34272 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.36389 0.00000
10 6PZ 0.00000 0.00000 -0.34272 0.00000 0.00000
11 7PX 0.00000 1.14013 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.13910 0.00000
13 7PZ 0.00000 0.00000 1.14013 0.00000 0.00000
14 8D 0 -0.00215 0.00000 0.00000 0.00000 -0.02132
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 -0.00372 0.00000 0.00000 0.00000 0.01231
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00452 0.00000 0.00000 0.00000 0.87679
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 0.00782 0.00000 0.00000 0.00000 -0.50622
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V V V
Eigenvalues -- 0.91648 0.94357 0.94357 0.95203 1.24571
1 1 O 1S 0.00000 0.00000 0.00000 -0.00049 0.00000
2 2S 0.00000 0.00000 0.00000 -0.02775 0.00000
3 3S 0.00000 0.00000 0.00000 0.04688 0.00000
4 4S 0.00000 0.00000 0.00000 -0.02386 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 -0.93953
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 1.32061
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 -0.50729
14 8D 0 0.00000 0.00000 0.00000 -0.01252 0.00000
15 8D+1 -0.02461 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.02494 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.02169 0.00000
18 8D-2 0.00000 0.00000 -0.02494 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.50624 0.00000
20 9D+1 1.01243 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 1.01259 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.87683 0.00000
23 9D-2 0.00000 0.00000 1.01259 0.00000 0.00000
16 17 18 19 20
V V V (EG)--V (T2G)--V
Eigenvalues -- 1.24571 1.30709 1.71427 3.38901 3.38901
1 1 O 1S 0.00000 0.00000 0.04603 0.00000 0.00000
2 2S 0.00000 0.00000 -1.77493 0.00000 0.00000
3 3S 0.00000 0.00000 2.26606 0.00000 0.00000
4 4S 0.00000 0.00000 -0.82552 0.00000 0.00000
5 5PX -0.93953 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.96032 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 1.32061 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 1.30695 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.50729 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.50687 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 -0.00331 1.00954 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.16571
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.00574 -0.58286 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00692 -0.50085 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.57833
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.01198 0.28916 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
(T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 3.44999 3.44999 3.47062
1 1 O 1S 0.00000 0.00000 0.00072
2 2S 0.00000 0.00000 -0.01079
3 3S 0.00000 0.00000 0.01096
4 4S 0.00000 0.00000 0.00004
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.58284
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 1.16570 0.00000
17 8D+2 0.00000 0.00000 1.00950
18 8D-2 1.16570 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.28901
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.57805 0.00000
22 9D+2 0.00000 0.00000 -0.50058
23 9D-2 -0.57805 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04728
2 2S -0.10364 0.26531
3 3S -0.13134 0.28574 0.30812
4 4S -0.00295 0.00921 0.00990 0.00032
5 5PX 0.00000 0.00000 0.00000 0.00000 0.49802
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 0.30229
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 0.01566
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 -0.00011 -0.00011 -0.00011 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 -0.00019 -0.00018 -0.00019 -0.00001 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00043 -0.00100 -0.00107 -0.00003 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 0.00075 -0.00172 -0.00186 -0.00006 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.44913
7 5PZ 0.00000 0.49802
8 6PX 0.00000 0.00000 0.18348
9 6PY 0.30300 0.00000 0.00000 0.20441
10 6PZ 0.00000 0.30229 0.00000 0.00000 0.18348
11 7PX 0.00000 0.00000 0.00951 0.00000 0.00000
12 7PY 0.03823 0.00000 0.00000 0.02579 0.00000
13 7PZ 0.00000 0.01566 0.00000 0.00000 0.00951
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
11 12 13 14 15
11 7PX 0.00049
12 7PY 0.00000 0.00325
13 7PZ 0.00000 0.00000 0.00049
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
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 0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 9D-1 0.00000
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04728
2 2S -0.10364 0.26531
3 3S -0.13134 0.28574 0.30812
4 4S -0.00295 0.00921 0.00990 0.00032
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 -0.00011 -0.00011 -0.00011 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 -0.00019 -0.00018 -0.00019 -0.00001 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00043 -0.00100 -0.00107 -0.00003 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 0.00075 -0.00172 -0.00186 -0.00006 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.44913
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.30300 0.00000 0.00000 0.20441
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 0.03823 0.00000 0.00000 0.02579 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
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00325
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
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 0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 9D-1 0.00000
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09455
2 2S -0.04667 0.53063
3 3S -0.04828 0.45273 0.61624
4 4S -0.00041 0.00714 0.01445 0.00064
5 5PX 0.00000 0.00000 0.00000 0.00000 0.49802
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 0.15153
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 0.00205
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
6 7 8 9 10
6 5PY 0.89826
7 5PZ 0.00000 0.49802
8 6PX 0.00000 0.00000 0.18348
9 6PY 0.30377 0.00000 0.00000 0.40882
10 6PZ 0.00000 0.15153 0.00000 0.00000 0.18348
11 7PX 0.00000 0.00000 0.00543 0.00000 0.00000
12 7PY 0.01000 0.00000 0.00000 0.02944 0.00000
13 7PZ 0.00000 0.00205 0.00000 0.00000 0.00543
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
11 12 13 14 15
11 7PX 0.00049
12 7PY 0.00000 0.00651
13 7PZ 0.00000 0.00000 0.00049
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
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 0.00001
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
21 22 23
21 9D-1 0.00000
22 9D+2 0.00000 0.00002
23 9D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99918 0.99959 0.99959 0.00000
2 2S 0.94383 0.47191 0.47191 0.00000
3 3S 1.03514 0.51757 0.51757 0.00000
4 4S 0.02182 0.01091 0.01091 0.00000
5 5PX 0.65160 0.65160 0.00000 0.65160
6 5PY 1.21202 0.60601 0.60601 0.00000
7 5PZ 0.65160 0.65160 0.00000 0.65160
8 6PX 0.34044 0.34044 0.00000 0.34044
9 6PY 0.74203 0.37102 0.37102 0.00000
10 6PZ 0.34044 0.34044 0.00000 0.34044
11 7PX 0.00797 0.00797 0.00000 0.00797
12 7PY 0.04595 0.02297 0.02297 0.00000
13 7PZ 0.00797 0.00797 0.00000 0.00797
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 0.00001 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 0.00002 0.00001 0.00001 0.00000
23 9D-2 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>= 11.2971
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= -4.6302 YY= -5.9346 ZZ= -4.6302
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4348 YY= -0.8696 ZZ= 0.4348
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= -3.0932 YYYY= -5.0322 ZZZZ= -3.0932 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.3542 XXZZ= -1.0311 YYZZ= -1.3542
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.779303829671D+02 KE= 7.475135129517D+01
Symmetry AG KE= 6.464098774516D+01
Symmetry B1G KE= 2.405641894161D-37
Symmetry B2G KE=-5.953382669400D-54
Symmetry B3G KE= 2.405641894161D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 2.621979829140D+00
Symmetry B2U KE= 4.866403891725D+00
Symmetry B3U KE= 2.621979829140D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -20.718007 29.223726
2 (A1G)--O -1.409039 3.096768
3 O -0.702882 2.433202
4 O -0.702882 2.621980
5 O -0.606512 2.621980
6 V 0.180338 0.483536
7 V 0.184001 0.318655
8 V 0.184001 0.318655
9 V 0.196995 0.374160
10 V 0.916482 1.147063
11 (T2G)--V 0.916482 1.147063
12 (T2G)--V 0.943570 1.146889
13 (T2G)--V 0.943570 1.146889
14 V 0.952033 1.147239
15 V 1.245712 3.507266
16 V 1.245712 3.507266
17 V 1.307093 3.640539
18 V 1.714274 4.206432
19 (EG)--V 3.389006 4.765919
20 (T2G)--V 3.389006 4.765919
21 (T2G)--V 3.449995 4.766092
22 (T2G)--V 3.449995 4.766092
23 (EG)--V 3.470621 4.766072
Total kinetic energy from orbitals= 7.999531095345D+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 1.965189 -3.930379 1.965189
--------------------------------------------------------
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 -3.9304 284.399 101.481 94.865 0.0000 1.0000 0.0000
1 O(17) Bbb 1.9652 -142.200 -50.740 -47.433 0.0000 0.0000 1.0000
Bcc 1.9652 -142.200 -50.740 -47.433 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Apr 3 23:29:22 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1(3)\LOOS\03-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES
64L-G09RevD.01\HF=-74.7909586\MP2=-74.9067292\MP3=-74.9213957\PUHF=-74
.7909586\PMP2-0=-74.9067292\MP4SDQ=-74.923261\CCSD=-74.9237363\CCSD(T)
=-74.9255938\RMSD=6.437e-09\PG=OH [O(O1)]\\@
BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED.
WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE,
IT MEANS JUST WHAT I CHOOSE IT TO MEAN....
NEITHER MORE NOR LESS....
THE QUESTION IS, SAID ALICE,
WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS...
THE QUESTION IS, SAID HUMPTY DUMPTY,
WHICH IS TO BE MASTER....
THAT IS ALL.....
ALICE THROUGH THE LOOKING GLASS
Job cpu time: 0 days 0 hours 0 minutes 11.2 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 3 23:29:22 2019.
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