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

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=OH.inp
Output=OH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40004.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40005.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:03:50 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
O
H 1 ROH
Variables:
ROH 0.97613
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 16 1
AtmWgt= 15.9949146 1.0078250
NucSpn= 0 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460
AtZNuc= 8.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:03:50 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
2 1 0 0.000000 0.000000 0.976133
---------------------------------------------------------------------
Stoichiometry HO(2)
Framework group C*V[C*(HO)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.108459
2 1 0 0.000000 0.000000 -0.867674
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579
Leave Link 202 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 27 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676
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 0.204958291676
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 0.204958291676
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.204958291676
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.204958291676
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.204958291676
0.1185000000D+01 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.639666333411
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.639666333411
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.639666333411
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 4.3369257307 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 1.04D-01 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -75.3343739230833
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
Leave Link 401 at Tue Mar 26 00:03:51 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=868738.
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
LenX= 33522678 LenY= 33521796
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -75.3725697095021
DIIS: error= 3.50D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.3725697095021 IErMin= 1 ErrMin= 3.50D-02
ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-02 BMatP= 3.39D-02
IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.315 Goal= None Shift= 0.000
GapD= 0.315 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.24D-03 MaxDP=6.31D-02 OVMax= 5.70D-02
Cycle 2 Pass 1 IDiag 1:
E= -75.3813450578011 Delta-E= -0.008775348299 Rises=F Damp=T
DIIS: error= 2.01D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -75.3813450578011 IErMin= 2 ErrMin= 2.01D-02
ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.39D-02
IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
Coeff-Com: -0.516D+00 0.152D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.412D+00 0.141D+01
Gap= 0.341 Goal= None Shift= 0.000
RMSDP=2.05D-03 MaxDP=2.10D-02 DE=-8.78D-03 OVMax= 3.14D-02
Cycle 3 Pass 1 IDiag 1:
E= -75.3896715877360 Delta-E= -0.008326529935 Rises=F Damp=F
DIIS: error= 2.08D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -75.3896715877360 IErMin= 3 ErrMin= 2.08D-03
ErrMax= 2.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 7.01D-03
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.08D-02
Coeff-Com: -0.105D+00 0.149D+00 0.956D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.102D+00 0.146D+00 0.957D+00
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=4.29D-04 MaxDP=4.79D-03 DE=-8.33D-03 OVMax= 5.12D-03
Cycle 4 Pass 1 IDiag 1:
E= -75.3898043036971 Delta-E= -0.000132715961 Rises=F Damp=F
DIIS: error= 4.22D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -75.3898043036971 IErMin= 4 ErrMin= 4.22D-04
ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-06 BMatP= 1.42D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03
Coeff-Com: 0.325D-01-0.541D-01-0.229D+00 0.125D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.324D-01-0.538D-01-0.228D+00 0.125D+01
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=1.30D-04 MaxDP=8.97D-04 DE=-1.33D-04 OVMax= 1.46D-03
Cycle 5 Pass 1 IDiag 1:
E= -75.3898111150727 Delta-E= -0.000006811376 Rises=F Damp=F
DIIS: error= 9.21D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -75.3898111150727 IErMin= 5 ErrMin= 9.21D-05
ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-07 BMatP= 3.88D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01
Coeff: 0.490D-02-0.759D-02-0.294D-01-0.478D-01 0.108D+01
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=3.13D-05 MaxDP=1.97D-04 DE=-6.81D-06 OVMax= 3.68D-04
Cycle 6 Pass 1 IDiag 1:
E= -75.3898114664798 Delta-E= -0.000000351407 Rises=F Damp=F
DIIS: error= 2.23D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -75.3898114664798 IErMin= 6 ErrMin= 2.23D-05
ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 1.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01
Coeff: -0.445D-03 0.368D-03 0.729D-02 0.133D-01-0.400D+00 0.138D+01
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=9.90D-06 MaxDP=6.75D-05 DE=-3.51D-07 OVMax= 9.79D-05
Cycle 7 Pass 1 IDiag 1:
E= -75.3898114895522 Delta-E= -0.000000023072 Rises=F Damp=F
DIIS: error= 2.10D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -75.3898114895522 IErMin= 7 ErrMin= 2.10D-06
ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.25D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01
Coeff-Com: 0.108D+01
Coeff: 0.108D-03-0.176D-03-0.912D-03 0.400D-02-0.781D-02-0.742D-01
Coeff: 0.108D+01
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=7.42D-07 MaxDP=5.86D-06 DE=-2.31D-08 OVMax= 7.38D-06
Cycle 8 Pass 1 IDiag 1:
E= -75.3898114897128 Delta-E= -0.000000000161 Rises=F Damp=F
DIIS: error= 3.54D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -75.3898114897128 IErMin= 8 ErrMin= 3.54D-07
ErrMax= 3.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02
Coeff-Com: -0.172D+00 0.118D+01
Coeff: -0.617D-06 0.215D-05 0.895D-05-0.382D-03 0.668D-02-0.935D-02
Coeff: -0.172D+00 0.118D+01
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=9.73D-08 MaxDP=7.91D-07 DE=-1.61D-10 OVMax= 8.35D-07
Cycle 9 Pass 1 IDiag 1:
E= -75.3898114897148 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.82D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -75.3898114897148 IErMin= 9 ErrMin= 2.82D-08
ErrMax= 2.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-15 BMatP= 1.50D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02
Coeff-Com: 0.125D-01-0.166D+00 0.115D+01
Coeff: -0.147D-05 0.233D-05 0.797D-05 0.217D-04-0.925D-03 0.235D-02
Coeff: 0.125D-01-0.166D+00 0.115D+01
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=1.05D-08 MaxDP=7.45D-08 DE=-2.02D-12 OVMax= 9.28D-08
Cycle 10 Pass 1 IDiag 1:
E= -75.3898114897148 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.70D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -75.3898114897148 IErMin=10 ErrMin= 5.70D-09
ErrMax= 5.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-16 BMatP= 8.92D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05
Coeff-Com: -0.144D-02 0.154D-01-0.169D+00 0.115D+01
Coeff: -0.276D-06 0.485D-06 0.154D-05-0.698D-05 0.358D-04-0.673D-05
Coeff: -0.144D-02 0.154D-01-0.169D+00 0.115D+01
Gap= 0.340 Goal= None Shift= 0.000
RMSDP=1.19D-09 MaxDP=1.51D-08 DE=-1.42D-14 OVMax= 1.19D-08
SCF Done: E(ROHF) = -75.3898114897 A.U. after 10 cycles
NFock= 10 Conv=0.12D-08 -V/T= 2.0004
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.536179880550D+01 PE=-1.880515457648D+02 EE= 3.296300973892D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.22D-01 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 5.49D-05
Largest core mixing into a valence orbital is 1.50D-05
Largest valence mixing into a core orbital is 7.37D-05
Largest core mixing into a valence orbital is 3.01D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 18 NOA= 4 NOB= 3 NVA= 14 NVB= 15
Singles contribution to E2= -0.2699170568D-02
Leave Link 801 at Tue Mar 26 00:03:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33384142
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
LTotAB= 3155 MaxLAS= 15120 LenRXY= 15120
NonZer= 16848 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 738443
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= 3 LenV= 33384142
LASXX= 1930 LTotXX= 1930 LenRXX= 11340
LTotAB= 1533 MaxLAS= 11340 LenRXY= 1533
NonZer= 12636 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 733769
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.5762176369D-02 E2= -0.2468885669D-01
alpha-beta T2 = 0.2717165384D-01 E2= -0.1140810223D+00
beta-beta T2 = 0.2776353104D-02 E2= -0.1165065186D-01
ANorm= 0.1018114303D+01
E2 = -0.1531197015D+00 EUMP2 = -0.75542931191178D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.75389811490D+02 E(PMP2)= -0.75542931191D+02
Leave Link 804 at Tue Mar 26 00:03:52 2019, MaxMem= 33554432 cpu: 0.1
(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=840442.
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= 190 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.14126297D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0587478D-02 conv= 1.00D-05.
RLE energy= -0.1515456153
E3= -0.12528380D-01 EROMP3= -0.75555459571D+02
E4(SDQ)= -0.15287902D-02 ROMP4(SDQ)= -0.75556988361D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15152849 E(Corr)= -75.541339984
NORM(A)= 0.10176992D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0397244D-01 conv= 1.00D-05.
RLE energy= -0.1529137069
DE(Corr)= -0.16387100 E(CORR)= -75.553682485 Delta=-1.23D-02
NORM(A)= 0.10180209D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.6072685D-02 conv= 1.00D-05.
RLE energy= -0.1588688352
DE(Corr)= -0.16416267 E(CORR)= -75.553974159 Delta=-2.92D-04
NORM(A)= 0.10196770D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.8858423D-02 conv= 1.00D-05.
RLE energy= -0.1744473331
DE(Corr)= -0.16555096 E(CORR)= -75.555362448 Delta=-1.39D-03
NORM(A)= 0.10255013D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.3431262D-02 conv= 1.00D-05.
RLE energy= -0.1656621689
DE(Corr)= -0.16930881 E(CORR)= -75.559120295 Delta=-3.76D-03
NORM(A)= 0.10220351D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3653515D-02 conv= 1.00D-05.
RLE energy= -0.1677463396
DE(Corr)= -0.16723154 E(CORR)= -75.557043027 Delta= 2.08D-03
NORM(A)= 0.10228376D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.6428113D-04 conv= 1.00D-05.
RLE energy= -0.1677339128
DE(Corr)= -0.16773913 E(CORR)= -75.557550623 Delta=-5.08D-04
NORM(A)= 0.10228297D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.6415238D-04 conv= 1.00D-05.
RLE energy= -0.1677340128
DE(Corr)= -0.16773338 E(CORR)= -75.557544868 Delta= 5.76D-06
NORM(A)= 0.10228301D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.3654785D-05 conv= 1.00D-05.
RLE energy= -0.1677338441
DE(Corr)= -0.16773401 E(CORR)= -75.557545501 Delta=-6.33D-07
NORM(A)= 0.10228300D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2072369D-05 conv= 1.00D-05.
RLE energy= -0.1677337849
DE(Corr)= -0.16773375 E(CORR)= -75.557545243 Delta= 2.58D-07
NORM(A)= 0.10228300D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.5511660D-06 conv= 1.00D-05.
RLE energy= -0.1677337530
DE(Corr)= -0.16773380 E(CORR)= -75.557545287 Delta=-4.34D-08
NORM(A)= 0.10228300D+01
CI/CC converged in 11 iterations to DelEn=-4.34D-08 Conv= 1.00D-07 ErrA1= 3.55D-06 Conv= 1.00D-05
Largest amplitude= 5.29D-02
Time for triples= 1.52 seconds.
T4(CCSD)= -0.18086788D-02
T5(CCSD)= 0.38020154D-04
CCSD(T)= -0.75559315945D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (SG) (PI) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
Unable to determine electronic state: partially filled degenerate orbitals.
Alpha occ. eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182
Alpha virt. eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606
Alpha virt. eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863
Alpha virt. eigenvalues -- 2.87865 3.20529 3.26409 3.97112
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.62494 -1.36363 -0.66459 -0.62975 -0.54182
1 1 O 1S 0.99725 -0.21491 -0.06899 0.00000 0.00000
2 2S 0.01459 0.46581 0.14728 0.00000 0.00000
3 3S -0.00306 0.46097 0.32676 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.65057 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67774
6 4PZ -0.00150 -0.08301 0.52379 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.48728 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.45954
9 5PZ 0.00050 -0.00257 0.29894 0.00000 0.00000
10 6D 0 0.00026 0.00662 -0.02198 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01529 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01622
13 6D+2 0.00028 0.00133 -0.00009 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00025 0.21358 -0.37684 0.00000 0.00000
16 2S 0.00074 0.01391 -0.07333 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.03251 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02663
19 3PZ -0.00076 0.04410 -0.04021 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.18434 0.78388 1.10420 1.15112 1.16606
1 1 O 1S 0.06906 0.03205 0.00000 0.04868 0.00000
2 2S -0.06541 -0.12979 0.00000 -0.23851 0.00000
3 3S -0.80695 0.12469 0.00000 -0.46089 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.95463
5 4PY 0.00000 0.00000 -0.93568 0.00000 0.00000
6 4PZ 0.23538 0.36979 0.00000 -0.71213 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 1.02021
8 5PY 0.00000 0.00000 1.03780 0.00000 0.00000
9 5PZ 0.44800 0.23772 0.00000 1.51850 0.00000
10 6D 0 -0.01485 0.11336 0.00000 0.00104 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
12 6D-1 0.00000 0.00000 0.00005 0.00000 0.00000
13 6D+2 0.00188 0.00213 0.00000 0.00275 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.07468 1.27643 0.00000 0.77800 0.00000
16 2S 1.40899 -0.87554 0.00000 0.29372 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.05088
18 3PY 0.00000 0.00000 0.04292 0.00000 0.00000
19 3PZ 0.02769 -0.28922 0.00000 0.36106 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 1.51108 1.53137 1.64154 2.36639 2.87863
1 1 O 1S 0.00000 0.00000 0.03595 0.03789 -0.00151
2 2S 0.00000 0.00000 -1.66468 -0.46439 0.00475
3 3S 0.00000 0.00000 2.46002 -0.53332 0.03208
4 4PX 0.00000 0.02937 0.00000 0.00000 0.00000
5 4PY 0.02392 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.01247 0.75375 -0.01619
7 5PX 0.00000 -0.45912 0.00000 0.00000 0.00000
8 5PY -0.44843 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.72151 0.11519 -0.02161
10 6D 0 0.00000 0.00000 -0.05170 0.15648 0.01498
11 6D+1 0.00000 -0.14865 0.00000 0.00000 0.00000
12 6D-1 -0.15052 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.00033 0.01527 0.99978
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 -0.57640 0.47641 -0.03452
16 2S 0.00000 0.00000 -0.74840 0.30120 -0.01073
17 3PX 0.00000 1.01604 0.00000 0.00000 0.00000
18 3PY 1.01562 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 -0.34009 1.27234 -0.03521
16 17 18 19
V V V V
Eigenvalues -- 2.87865 3.20529 3.26409 3.97112
1 1 O 1S 0.00000 0.00000 0.00000 0.04328
2 2S 0.00000 0.00000 0.00000 0.15928
3 3S 0.00000 0.00000 0.00000 -1.50560
4 4PX 0.00000 0.00000 0.01690 0.00000
5 4PY 0.00000 0.01727 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.39469
7 5PX 0.00000 0.00000 -0.20597 0.00000
8 5PY 0.00000 -0.20541 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 1.00297
10 6D 0 0.00000 0.00000 0.00000 -1.25213
11 6D+1 0.00000 0.00000 1.04924 0.00000
12 6D-1 0.00000 1.04896 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.01407
14 6D-2 1.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 1.54448
16 2S 0.00000 0.00000 0.00000 0.30283
17 3PX 0.00000 0.00000 0.52806 0.00000
18 3PY 0.00000 0.52989 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 1.07807
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04545
2 2S -0.09572 0.23888
3 3S -0.12466 0.26281 0.31928
4 4PX 0.00000 0.00000 0.00000 0.42324
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933
6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31145
9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000
10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01099
13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000
16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01805
19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.28125
7 5PX 0.00000 0.23744
8 5PY 0.00000 0.00000 0.21118
9 5PZ 0.15680 0.00000 0.00000 0.08937
10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00746 0.00000 0.00000
13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970
16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170
17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01224 0.00000 0.00000
19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118
11 12 13 14 15
11 6D+1 0.00023
12 6D-1 0.00000 0.00026
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762
16 2S 0.00000 0.00000 0.00003 0.00000 0.03061
17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00043 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457
16 17 18 19
16 2S 0.00557
17 3PX 0.00000 0.00106
18 3PY 0.00000 0.00000 0.00071
19 3PZ 0.00356 0.00000 0.00000 0.00356
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04545
2 2S -0.09572 0.23888
3 3S -0.12466 0.26281 0.31928
4 4PX 0.00000 0.00000 0.00000 0.42324
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.01979 0.03845 0.13289 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31701 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.01957 0.04284 0.09650 0.00000 0.00000
10 6D 0 0.00035 -0.00015 -0.00413 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00995 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00061 0.00058 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02015 0.04398 -0.02468 0.00000 0.00000
16 2S 0.00280 -0.00431 -0.01755 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.02115 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00746 0.01461 0.00719 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.28125
7 5PX 0.00000 0.23744
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.15680 0.00000 0.00000 0.08937
10 6D 0 -0.01206 0.00000 0.00000 -0.00659 0.00053
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.00016 0.00000 0.00000 -0.00003 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.21511 0.00000 0.00000 -0.11320 0.00970
16 2S -0.03957 0.00000 0.00000 -0.02196 0.00170
17 3PX 0.00000 0.01584 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.02472 0.00000 0.00000 -0.01213 0.00118
11 12 13 14 15
11 6D+1 0.00023
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00032 0.00000 0.18762
16 2S 0.00000 0.00000 0.00003 0.00000 0.03061
17 3PX -0.00050 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00006 0.00000 0.02457
16 17 18 19
16 2S 0.00557
17 3PX 0.00000 0.00106
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00356 0.00000 0.00000 0.00356
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09089
2 2S -0.04311 0.47777
3 3S -0.04583 0.41640 0.63855
4 4PX 0.00000 0.00000 0.00000 0.84647
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45933
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31782 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.15612
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00190 0.02520 -0.02395 0.00000 0.00000
16 2S 0.00036 -0.00302 -0.02249 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00782 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00334
19 3PZ -0.00146 0.01277 0.00559 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.56250
7 5PX 0.00000 0.47489
8 5PY 0.00000 0.00000 0.21118
9 5PZ 0.15719 0.00000 0.00000 0.17875
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00105
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.11770 0.00000 0.00000 0.14034 0.00439
16 2S 0.00844 0.00000 0.00000 0.01735 0.00008
17 3PX 0.00000 0.01209 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00467 0.00000 0.00000
19 3PZ 0.01875 0.00000 0.00000 0.00332 0.00044
11 12 13 14 15
11 6D+1 0.00047
12 6D-1 0.00000 0.00026
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37524
16 2S 0.00000 0.00000 0.00000 0.00000 0.04192
17 3PX 0.00030 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00013 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.01114
17 3PX 0.00000 0.00211
18 3PY 0.00000 0.00000 0.00071
19 3PZ 0.00000 0.00000 0.00000 0.00712
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99895 0.99947 0.99947 0.00000
2 2S 0.88600 0.44300 0.44300 0.00000
3 3S 0.96827 0.48413 0.48413 0.00000
4 4PX 1.17211 0.58605 0.58605 0.00000
5 4PY 0.61878 0.61878 0.00000 0.61878
6 4PZ 0.86460 0.43230 0.43230 0.00000
7 5PX 0.80479 0.40240 0.40240 0.00000
8 5PY 0.37197 0.37197 0.00000 0.37197
9 5PZ 0.49695 0.24847 0.24847 0.00000
10 6D 0 0.00597 0.00298 0.00298 0.00000
11 6D+1 0.00077 0.00039 0.00039 0.00000
12 6D-1 0.00040 0.00040 0.00000 0.00040
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.67894 0.33947 0.33947 0.00000
16 2S 0.05379 0.02689 0.02689 0.00000
17 3PX 0.02233 0.01116 0.01116 0.00000
18 3PY 0.00885 0.00885 0.00000 0.00885
19 3PZ 0.04654 0.02327 0.02327 0.00000
Condensed to atoms (all electrons):
1 2
1 O 7.859291 0.330267
2 H 0.330267 0.480176
Atomic-Atomic Spin Densities.
1 2
1 O 0.983012 0.008140
2 H 0.008140 0.000709
Mulliken charges and spin densities:
1 2
1 O -0.189558 0.991151
2 H 0.189558 0.008849
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 14.8317
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8105 Tot= 1.8105
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.3511 YY= -5.1953 ZZ= -4.3346
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.0574 YY= 0.0984 ZZ= 0.9590
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0306 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2634 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1613 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.4148 YYYY= -3.1613 ZZZZ= -4.5053 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.2627 XXZZ= -1.7749 YYZZ= -1.5451
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.336925730687D+00 E-N=-1.880515457394D+02 KE= 7.536179880550D+01
Symmetry A1 KE= 6.813372468962D+01
Symmetry A2 KE= 4.621591781176D-37
Symmetry B1 KE= 4.733221253568D+00
Symmetry B2 KE= 2.494852862319D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.624945 29.213162
2 O -1.363625 2.775875
3 O -0.664585 2.077825
4 O -0.629747 2.366611
5 O -0.541819 2.494853
6 V 0.184338 0.789868
7 V 0.783882 2.215136
8 V 1.104200 3.459063
9 V 1.151123 2.820798
10 V 1.166060 3.588628
11 V 1.511076 2.018399
12 V 1.531372 2.016075
13 V 1.641543 3.782153
14 V 2.366387 4.264500
15 V 2.878634 4.147923
16 V 2.878649 4.147500
17 V 3.205288 4.439506
18 V 3.264086 4.440508
19 V 3.971124 5.562593
Total kinetic energy from orbitals= 7.785665166782D+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
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -1.847184 3.689331 -1.842147
2 Atom -0.117396 -0.031824 0.149220
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.8472 133.661 47.694 44.585 1.0000 0.0000 0.0000
1 O(17) Bbb -1.8421 133.296 47.563 44.463 0.0000 0.0000 1.0000
Bcc 3.6893 -266.957 -95.257 -89.047 0.0000 1.0000 0.0000
Baa -0.1174 -62.637 -22.350 -20.893 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0318 -16.980 -6.059 -5.664 0.0000 1.0000 0.0000
Bcc 0.1492 79.617 28.409 26.557 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:04:01 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1O1(2)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.97613331\\V
ersion=ES64L-G09RevD.01\HF=-75.3898115\MP2=-75.5429312\MP3=-75.5554596
\PUHF=-75.3898115\PMP2-0=-75.5429312\MP4SDQ=-75.5569884\CCSD=-75.55754
53\CCSD(T)=-75.5593159\RMSD=1.195e-09\PG=C*V [C*(H1O1)]\\@
WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A
WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING
CONFUSION, INEFFICIENCY, AND DEMORALIZATION.
-- PETRONIUS ARBITER, 210 B.C.
Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:04:01 2019.
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