Subject: Re: CCL:Connect 2 benzene rings...response

From: elewars <elewars$at$trentu.ca>
Date: Sun, 25 May 2003 17:39:46 -0400

2003 May 25

Your input geometry may be very unreasonable.
These two inputs worked for two conformations of 1,3-diphenylpropane:

Job A

%Mem=100000000
#  HF/3-21G Opt Freq Maxdisk=15360MB

Input: AM1 C2v geom, from Spartan

 0 1
 1  -1.241010290   0.903776794   1.938881085
 6  -1.249270531   0.000000000   1.271973970
 1  -1.241010290  -0.903776794   1.938881085
 6   0.000000000   0.000000000   0.410572400
 1   0.000000000   0.903409493  -0.253767730
 1   0.000000000  -0.903409493  -0.253767730
 6   1.249270531   0.000000000   1.271973970
 1   1.241010290  -0.903776794   1.938881085
 1   1.241010290   0.903776794   1.938881085
 6  -2.484999158   0.000000000   0.442026205
 6  -4.813611907   0.000000000  -1.114165346
 6  -3.073490496  -1.207864494   0.049087094
 6  -3.073490496   1.207864494   0.049087094
 6  -4.232257155   1.206757827  -0.725491295
 6  -4.232257155  -1.206757827  -0.725491295
 1  -2.617289915  -2.161244012   0.354269820
 1  -2.617289915   2.161244012   0.354269820
 1  -4.688402119   2.160053311  -1.029984345
 1  -4.688402119  -2.160053311  -1.029984345
 1  -5.727851430   0.000000000  -1.724877991
 6   2.484999158   0.000000000   0.442026205
 6   4.813611907   0.000000000  -1.114165346
 6   3.073490496   1.207864494   0.049087094
 6   3.073490496  -1.207864494   0.049087094
 6   4.232257155  -1.206757827  -0.725491295
 6   4.232257155   1.206757827  -0.725491295
 1   2.617289915   2.161244012   0.354269820
 1   2.617289915  -2.161244012   0.354269820
 1   4.688402119  -2.160053311  -1.029984345
 1   4.688402119   2.160053311  -1.029984345
 1   5.727851430   0.000000000  -1.724877991

-------------
Job B

%Mem=100000000
#  HF/3-21G Opt Freq Maxdisk=15360MB

Input: Cs AM1 geom, from Spartan

 0 1
 1  -2.486823707   0.901065715  -1.592388051
 6  -1.856616446   0.000000000  -1.357759066
 1  -2.486823707  -0.901065715  -1.592388051
 6  -1.539688848   0.000000000   0.130012492
 1  -2.011278002  -0.900970675   0.605478714
 1  -2.011278002   0.900970675   0.605478714
 6  -0.057517836   0.000000000   0.449089342
 1   0.422452318   0.903581634  -0.015640355
 1   0.422452318  -0.903581634  -0.015640355
 6  -0.670483028   0.000000000  -2.256900799
 6   1.522675490   0.000000000  -4.001744955
 6  -0.116261192  -1.207604139  -2.699467663
 6  -0.116261192   1.207604139  -2.699467663
 6   0.974963589   1.206535361  -3.566549049
 6   0.974963589  -1.206535361  -3.566549049
 1  -0.546790656  -2.161506960  -2.360356542
 1  -0.546790656   2.161506960  -2.360356542
 1   1.403344754   2.159970019  -3.908715479
 1   1.403344754  -2.159970019  -3.908715479
 1   2.382581871   0.000000000  -4.686806439
 6   0.181316043   0.000000000   1.918642975
 6   0.639375729   0.000000000   4.681834186
 6   0.297794198  -1.207655734   2.616877104
 6   0.297794198   1.207655734   2.616877104
 6   0.525504882   1.206703321   3.991842624
 6   0.525504882  -1.206703321   3.991842624
 1   0.210133594  -2.160893009   2.074828720
 1   0.210133594   2.160893009   2.074828720
 1   0.616375950   2.159940014   4.532720469
 1   0.616375950  -2.159940014   4.532720469
 1   0.819525572   0.000000000   5.766371229

=========
With G98W on a Pentium 4 with Windows NT and 1 GB of RAM job A took 5.0 min for
opt and 22.3 min
for freqs;
job B took 10.4 min for opt and 31.9 min for freqs.
The results were: A, E = -574.14522, no imag. freqs; B, E = -574.13710, one imag
freq for rotation
about the central C-C.

E. Lewars
==========

Ian Hovell wrote:

> Dear CCLers,
> If you connect two aromatic rings with a short hydrocarbon chain (3 carbons)
> and put it to optimise using HF/3-21g in gaussian98 it does not finish.
> There must be a simple explaination but I can't see it at the moment.
> Any ideas?
> Ian Hovell - Ph.D.
> NUCLEO DE MODELAGEM MOLECULAR-NMM
> Centro de Tecnologia Mineral - CETEM
> Ministerio da Cijncia e da Tecnologia- MCT
> Avenida Ipj, No 900 - Cidade Universitaria
> Ilha do Fundco Rio de Janeiro RJ Brasil
> CEP 21941-590
> tel 00 55 (xx) 3865 - 7216
> Fax 00 55 (xx) 22602837 ou 2290-4286
> e-mail hovell$at$cetem.gov.br
>
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