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From: AnkiReddy katha (kathaankireddy_at_gmail.com)
Date: Thu Oct 17 2013 - 02:44:02 CDT
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dear all
I am trying to use fftk for parametrization of pyrrolidine molecule as per
the tutorial (mov files in the web page)
i used "VMD for LINUXAMD64, version 1.9.2a33 (August 19, 2013)".
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:
The following ModRedundant input section has been read:
B * * R
A * * * R
L * * * * R
D * * * * R
Unrecognized coordinate type "O"
Error termination via Lnk1e in /apps/Gaussian/g09_C.01/g09/l101.exe at Thu
Oct 17 14:56:13 2013.
Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds.
File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3
Scr= 2
Here i copied gaussian input file as well.
O****R is there in the input file, i am not sure it is really needed .
Does anybody has resolved this kind of problem ?
I am still in the learning stage of Gaussian
thank you
best regards
Anki
Gaussian input file (prld-hess.gau):
%chk=prld-hess.chk
%nproc=4
%mem=4GB
# MP2/6-31G* Geom=(AllCheck,ModRedundant) Freq NoSymm IOp(7/33=1) SCF=Tight
B * * R
A * * * R
L * * * R
D * * * * R
O * * * * R
B 2 1 1.5458859205245972
B 5 1 1.5473904609680176
B 9 1 1.0942554473876953
B 10 1 1.0945135354995728
B 3 2 1.4689862728118896
B 7 2 1.095960259437561
B 8 2 1.0939182043075562
B 4 3 1.4694414138793945
B 6 3 1.022707223892212
B 5 4 1.5453675985336304
B 11 4 1.095273494720459
B 12 4 1.0949742794036865
B 13 5 1.0947282314300537
B 14 5 1.09366774559021
A 3 2 1 106.94517517089844
A 7 2 1 110.2688980102539
A 8 2 1 113.6523208618164
A 4 5 1 103.9924087524414
A 13 5 1 110.7358627319336
A 14 5 1 112.60598754882813
A 5 1 2 104.00730895996094
A 9 1 2 110.35113525390625
A 10 1 2 112.04695129394531
A 4 3 2 102.72390747070313
A 6 3 2 107.79466247558594
A 7 2 3 107.58104705810547
A 8 2 3 110.63500213623047
A 5 4 3 106.96168518066406
A 11 4 3 107.59465026855469
A 12 4 3 110.62216186523438
A 6 3 4 107.76542663574219
A 13 5 4 110.3781967163086
A 14 5 4 112.04817199707031
A 9 1 5 110.75652313232422
A 10 1 5 112.58296966552734
A 11 4 5 110.27906036376953
A 12 4 5 113.63633728027344
A 8 2 7 107.61500549316406
A 10 1 9 107.14501953125
A 12 4 11 107.60529327392578
A 14 5 13 107.13017272949219
D 7 2 1 5 93.2771224975586
D 8 2 1 5 -145.797607421875
D 3 2 1 5 -23.410436630249023
D 7 2 1 9 -147.8998260498047
D 8 2 1 9 -26.974437713623047
D 3 2 1 9 95.41273498535156
D 7 2 1 10 -28.596086502075195
D 8 2 1 10 92.32929992675781
D 3 2 1 10 -145.2836456298828
D 4 5 1 2 -0.017617572098970413
D 14 5 1 2 -121.53909301757813
D 13 5 1 2 118.54100799560547
D 4 5 1 9 -118.56297302246094
D 14 5 1 9 119.91567993164063
D 13 5 1 9 -0.004356699530035257
D 4 5 1 10 121.49931335449219
D 14 5 1 10 -0.0221601203083992
D 13 5 1 10 -119.94219207763672
D 4 3 2 1 38.13874435424805
D 6 3 2 1 -75.50143432617188
D 4 3 2 7 -80.31403350830078
D 6 3 2 7 166.04591369628906
D 4 3 2 8 162.3939666748047
D 6 3 2 8 48.753780364990234
D 11 4 3 2 80.31867218017578
D 12 4 3 2 -162.40008544921875
D 5 4 3 2 -38.16173553466797
D 11 4 3 6 -166.01986694335938
D 12 4 3 6 -48.738494873046875
D 5 4 3 6 75.49984741210938
D 1 5 4 3 23.43535614013672
D 14 5 4 3 145.32765197753906
D 13 5 4 3 -95.36844635009766
D 1 5 4 11 -93.28309631347656
D 14 5 4 11 28.609201431274414
D 13 5 4 11 147.91322326660156
D 1 5 4 12 145.80784606933594
D 14 5 4 12 -92.29998779296875
D 13 5 4 12 27.004037857055664
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