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From: fvlieffe (Francois.Van.Liefferinge_at_ulb.ac.be)
Date: Tue Sep 15 2015 - 06:07:14 CDT
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Dear all,
I am trying to use fftk for parametrization of some derivated
pyrimidine
obtaining partial charges was done successfully
for bonded interactions, i generated a gaussian input for Hessian
calculations. However Gaussian (g09) run exits with the error.
final few lines from the output:
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk =
512
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40448
End 65536
End1 65536
Wr Pntr 40448
Rd Pntr 40448
Length 25088
Error termination in NtrErr:
NtrErr Called from FileIO.
Here I copied gaussian input file as well,
I do not understand were this error is coming from?
thank you
Gaussian input (created by fftk):
%chk=hess.chk
%nproc=4
%mem=128GB
# MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1)
SCF=Tight Guess=Read
B * * K
A * * * K
L * * * K
D * * * * K
B 2 1 A
B 6 1 A
B 7 1 A
B 3 2 A
B 8 2 A
B 4 3 A
B 9 3 A
B 5 4 A
B 6 5 A
B 12 5 A
B 10 9 A
B 11 9 A
B 13 12 A
B 14 12 A
B 15 12 A
A 3 2 1 A
A 8 2 1 A
A 5 6 1 A
A 6 1 2 A
A 7 1 2 A
A 4 3 2 A
A 9 3 2 A
A 8 2 3 A
A 5 4 3 A
A 10 9 3 A
A 11 9 3 A
A 9 3 4 A
A 6 5 4 A
A 12 5 4 A
A 13 12 5 A
A 14 12 5 A
A 15 12 5 A
A 7 1 6 A
A 12 5 6 A
A 11 9 10 A
-- Van Liefferinge François Phd Student in Chemistry S.F.M.B., Université Libre de Bruxelles Campus Plaine CP 206/2 Bâtiment BC, local 1C4.107 Blvd. du Triomphe B-1050 Bruxelles BELGIQUE
- Next message: Mayne, Christopher G: "Re: fftk Bond guassian input for hessian calculation"
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- Reply: Mayne, Christopher G: "Re: fftk Bond guassian input for hessian calculation"
- Reply: fvlieffe: "fftk: prepare from CGENFF and improper"
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