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srDFT_G2/G09/Mixed_core/Molecules/vdz/HF.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=HF.inp
Output=HF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39922.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39923.
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
25-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 Mon Mar 25 23:59:38 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
H 1 R
Variables:
R 0.91946
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= 19 1
AtmWgt= 18.9984033 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.7928460
AtZNuc= 9.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:59:39 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 9 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.919458
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
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 9 0 0.000000 0.000000 0.091946
2 1 0 0.000000 0.000000 -0.827512
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
Leave Link 202 at Mon Mar 25 23:59:39 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 F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.173752367841
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841
0.1640000000D+01 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569
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 -1.563771310569
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.563771310569
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 5 beta electrons
nuclear repulsion energy 5.1797855257 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 Mon Mar 25 23:59:39 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= 1.00D-01 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:59:39 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+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= -100.010653721365
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)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Mon Mar 25 23:59:39 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=868752.
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= -99.9892018526272
DIIS: error= 4.60D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02
ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02
IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.737 Goal= None Shift= 0.000
GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02
Cycle 2 Pass 1 IDiag 1:
E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F
DIIS: error= 2.04D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02
ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02
IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01
Coeff-Com: 0.304D+00 0.696D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.242D+00 0.758D+00
Gap= 0.822 Goal= None Shift= 0.000
RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02
Cycle 3 Pass 1 IDiag 1:
E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F
DIIS: error= 4.27D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03
ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02
Coeff-Com: -0.242D-01 0.114D+00 0.910D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.232D-01 0.109D+00 0.914D+00
Gap= 0.810 Goal= None Shift= 0.000
RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03
Cycle 4 Pass 1 IDiag 1:
E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F
DIIS: error= 4.06D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04
ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03
Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03
Cycle 5 Pass 1 IDiag 1:
E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F
DIIS: error= 9.24D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05
ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04
Cycle 6 Pass 1 IDiag 1:
E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F
DIIS: error= 1.57D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05
ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05
Cycle 7 Pass 1 IDiag 1:
E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F
DIIS: error= 8.77D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07
ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
Coeff-Com: 0.121D+01
Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
Coeff: 0.121D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06
Cycle 8 Pass 1 IDiag 1:
E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 5.55D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08
ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
Coeff-Com: -0.191D+00 0.117D+01
Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
Coeff: -0.191D+00 0.117D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07
Cycle 9 Pass 1 IDiag 1:
E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.08D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09
ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
Coeff-Com: 0.226D-01-0.181D+00 0.116D+01
Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
Coeff: 0.226D-01-0.181D+00 0.116D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08
SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles
NFock= 9 Conv=0.16D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:59:40 2019, MaxMem= 33554432 cpu: 0.1
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+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 4.88D-05
Largest core mixing into a valence orbital is 1.62D-05
Largest valence mixing into a core orbital is 4.88D-05
Largest core mixing into a valence orbital is 1.62D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14
Singles contribution to E2= -0.2871143662D-17
Leave Link 801 at Mon Mar 25 23:59:40 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= 33384276
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= 4 LenV= 33384276
LASXX= 2427 LTotXX= 2427 LenRXX= 15120
LTotAB= 1937 MaxLAS= 15120 LenRXY= 1937
NonZer= 16848 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 737953
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.5237088800D-02 E2= -0.2675430997D-01
alpha-beta T2 = 0.2933578049D-01 E2= -0.1482255077D+00
beta-beta T2 = 0.5237088800D-02 E2= -0.2675430997D-01
ANorm= 0.1019710723D+01
E2 = -0.2017341277D+00 EUMP2 = -0.10022104664560D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022104665D+03
Leave Link 804 at Mon Mar 25 23:59:40 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.38783306D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0837147D-02 conv= 1.00D-05.
RLE energy= -0.2007517593
E3= -0.28911551D-02 EROMP3= -0.10022393780D+03
E4(SDQ)= -0.21853067D-02 ROMP4(SDQ)= -0.10022612311D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20074695 E(Corr)= -100.22005947
NORM(A)= 0.10195159D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2038797D-01 conv= 1.00D-05.
RLE energy= -0.2010669722
DE(Corr)= -0.20348077 E(CORR)= -100.22279329 Delta=-2.73D-03
NORM(A)= 0.10195336D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0939843D-01 conv= 1.00D-05.
RLE energy= -0.2045974358
DE(Corr)= -0.20377924 E(CORR)= -100.22309175 Delta=-2.98D-04
NORM(A)= 0.10203810D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.5413089D-02 conv= 1.00D-05.
RLE energy= -0.2091856915
DE(Corr)= -0.20559985 E(CORR)= -100.22491237 Delta=-1.82D-03
NORM(A)= 0.10222947D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.4459279D-02 conv= 1.00D-05.
RLE energy= -0.2064011553
DE(Corr)= -0.20820067 E(CORR)= -100.22751319 Delta=-2.60D-03
NORM(A)= 0.10210737D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0349109D-02 conv= 1.00D-05.
RLE energy= -0.2069130797
DE(Corr)= -0.20661898 E(CORR)= -100.22593150 Delta= 1.58D-03
NORM(A)= 0.10212861D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1698185D-04 conv= 1.00D-05.
RLE energy= -0.2069176658
DE(Corr)= -0.20691885 E(CORR)= -100.22623137 Delta=-3.00D-04
NORM(A)= 0.10212879D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.3277128D-05 conv= 1.00D-05.
RLE energy= -0.2069179605
DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta= 8.83D-07
NORM(A)= 0.10212882D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.6466752D-06 conv= 1.00D-05.
RLE energy= -0.2069179565
DE(Corr)= -0.20691797 E(CORR)= -100.22623049 Delta=-1.65D-10
NORM(A)= 0.10212882D+01
CI/CC converged in 9 iterations to DelEn=-1.65D-10 Conv= 1.00D-07 ErrA1= 5.65D-06 Conv= 1.00D-05
Largest amplitude= 4.71D-02
Time for triples= 1.35 seconds.
T4(CCSD)= -0.20467045D-02
T5(CCSD)= 0.12111088D-03
CCSD(T)= -0.10022815608D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 3.5
(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) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000
2 2S 0.01455 0.48196 0.11343 0.00000 0.00000
3 3S -0.00277 0.48170 0.28840 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441
5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000
6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536
8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000
9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000
10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226
12 6D-1 0.00000 0.00000 0.00000 -0.01226 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 0.00017 0.17336 -0.38685 0.00000 0.00000
16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393
18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000
19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460
2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912
3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570
4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000
5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000
6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595
7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000
8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000
9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563
10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034
11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000
12 6D-1 0.00000 0.00000 0.02227 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 0.08868 1.27665 0.00000 0.00000 1.07857
16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601
17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000
18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000
19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442
11 12 13 14 15
V V V V V
Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000
2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000
3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000
4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000
7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000
10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000
11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.07885 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000
16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000
17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000
16 17 18 19
V V V V
Eigenvalues -- 4.00460 4.27795 4.27795 5.05277
1 1 F 1S 0.00000 0.00000 0.00000 -0.03230
2 2S 0.00000 0.00000 0.00000 -0.29933
3 3S 0.00000 0.00000 0.00000 1.45839
4 4PX 0.00000 0.00000 0.03127 0.00000
5 4PY 0.00000 0.03127 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.20973
7 5PX 0.00000 0.00000 -0.17788 0.00000
8 5PY 0.00000 -0.17788 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.96799
10 6D 0 0.00000 0.00000 0.00000 1.16564
11 6D+1 0.00000 0.00000 1.03490 0.00000
12 6D-1 0.00000 1.03490 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 1.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 -1.41246
16 2S 0.00000 0.00000 0.00000 -0.14760
17 3PX 0.00000 0.00000 0.39251 0.00000
18 3PY 0.00000 0.39251 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 -0.93949
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04741
2 2S -0.09976 0.24536
3 3S -0.12666 0.26483 0.31521
4 4PX 0.00000 0.00000 0.00000 0.44144
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
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 -0.01727 0.03968 -0.02806 0.00000 0.00000
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.31260
7 5PX 0.00000 0.22596
8 5PY 0.00000 0.00000 0.22596
9 5PZ 0.16644 0.00000 0.00000 0.09023
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00583 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 -0.22573 0.00000 0.00000 -0.11499 0.00792
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
11 12 13 14 15
11 6D+1 0.00015
12 6D-1 0.00000 0.00015
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 0.17971
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
16 17 18 19
16 2S 0.00167
17 3PX 0.00000 0.00115
18 3PY 0.00000 0.00000 0.00115
19 3PZ 0.00257 0.00000 0.00000 0.00530
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04741
2 2S -0.09976 0.24536
3 3S -0.12666 0.26483 0.31521
4 4PX 0.00000 0.00000 0.00000 0.44144
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
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 -0.01727 0.03968 -0.02806 0.00000 0.00000
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.31260
7 5PX 0.00000 0.22596
8 5PY 0.00000 0.00000 0.22596
9 5PZ 0.16644 0.00000 0.00000 0.09023
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00583 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 -0.22573 0.00000 0.00000 -0.11499 0.00792
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
11 12 13 14 15
11 6D+1 0.00015
12 6D-1 0.00000 0.00015
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 0.17971
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
16 17 18 19
16 2S 0.00167
17 3PX 0.00000 0.00115
18 3PY 0.00000 0.00000 0.00115
19 3PZ 0.00257 0.00000 0.00000 0.00530
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09483
2 2S -0.04617 0.49072
3 3S -0.04687 0.41818 0.63042
4 4PX 0.00000 0.00000 0.00000 0.88288
5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973
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 -0.00160 0.02180 -0.02760 0.00000 0.00000
16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793
19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.62520
7 5PX 0.00000 0.45193
8 5PY 0.00000 0.00000 0.45193
9 5PZ 0.16322 0.00000 0.00000 0.18046
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071
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 0.10649 0.00000 0.00000 0.14239 0.00260
16 2S 0.00364 0.00000 0.00000 0.00807 0.00002
17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000
19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037
11 12 13 14 15
11 6D+1 0.00030
12 6D-1 0.00000 0.00030
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 0.35941
16 2S 0.00000 0.00000 0.00000 0.00000 0.02277
17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.00334
17 3PX 0.00000 0.00230
18 3PY 0.00000 0.00000 0.00230
19 3PZ 0.00000 0.00000 0.00000 0.01060
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99890 0.99945 0.99945 0.00000
2 2S 0.89698 0.44849 0.44849 0.00000
3 3S 0.96811 0.48406 0.48406 0.00000
4 4PX 1.20054 0.60027 0.60027 0.00000
5 4PY 1.20054 0.60027 0.60027 0.00000
6 4PZ 0.92236 0.46118 0.46118 0.00000
7 5PX 0.77509 0.38755 0.38755 0.00000
8 5PY 0.77509 0.38755 0.38755 0.00000
9 5PZ 0.50002 0.25001 0.25001 0.00000
10 6D 0 0.00371 0.00185 0.00185 0.00000
11 6D+1 0.00050 0.00025 0.00025 0.00000
12 6D-1 0.00050 0.00025 0.00025 0.00000
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 0.62626 0.31313 0.31313 0.00000
16 2S 0.02620 0.01310 0.01310 0.00000
17 3PX 0.02386 0.01193 0.01193 0.00000
18 3PY 0.02386 0.01193 0.01193 0.00000
19 3PZ 0.05745 0.02873 0.02873 0.00000
Condensed to atoms (all electrons):
1 2
1 F 8.908223 0.334135
2 H 0.334135 0.423506
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F -0.242358 0.000000
2 H 0.242358 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 13.2230
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.3923 YY= -5.3923 ZZ= -3.3463
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6820 YY= -0.6820 ZZ= 1.3640
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1519 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02
Symmetry A1 KE= 8.740340598163D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 6.308606137561D+00
Symmetry B2 KE= 6.308606137561D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -26.278172 37.249749
2 O -1.582585 3.752887
3 O -0.746217 2.699067
4 O -0.628644 3.154303
5 O -0.628644 3.154303
6 V 0.183316 0.859974
7 V 0.807627 2.428379
8 V 1.411045 4.145891
9 V 1.411045 4.145891
10 V 1.416455 3.353221
11 V 1.604438 2.453603
12 V 1.604438 2.453603
13 V 2.134336 5.090780
14 V 2.492095 4.882785
15 V 4.004602 5.740000
16 V 4.004602 5.740000
17 V 4.277949 6.012654
18 V 4.277949 6.012654
19 V 5.052770 7.001679
Total kinetic energy from orbitals= 1.000206182568D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 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 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:59:48 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1H1\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.91945793\\Vers
ion=ES64L-G09RevD.01\State=1-SG\HF=-100.0193125\MP2=-100.2210466\MP3=-
100.2239378\PUHF=-100.0193125\PMP2-0=-100.2210466\MP4SDQ=-100.2261231\
CCSD=-100.2262305\CCSD(T)=-100.2281561\RMSD=1.611e-09\PG=C*V [C*(H1F1)
]\\@
LEARN FROM YESTERDAY,
LIVE FOR TODAY,
LOOK TO TOMORROW,
REST THIS AFTERNOON.
-- SNOOPY
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:59:48 2019.
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