CCL: Summary minimum geometry and imaginary frequencies



Dear CCLers,
 I am trying to optimize and calculate the minimum geometry of a molecule in
 gaussian 98. How do I know that i have found that geometry in optimization
 and where do i search in the output file for imaginary frequencies?
 I have included here a cutout of my output wich shows negative low
 frequencies, but this is really a imaginary frequency?
 I am not a member of the CCL so please reply directly to my e-mail:
 pfernandes.-at-.cetem.gov.br
 N-N= 3.997713045864D+02 E-N=-1.603506616097D+03  KE= 3.445396433384D+02
   Exact polarizability:  89.458  -0.107  39.829  -0.064   6.606 119.415
  Approx polarizability: 150.116  -0.187  50.980  -0.029   2.556 165.619
  Full mass-weighted force constant matrix:
  Low frequencies ---   -8.0171   -0.0006    0.0004    0.0005   11.6757
 12.6686
  Low frequencies ---   49.6615   95.7842  104.8786
  Harmonic frequencies (cm**-1), IR intensities (KM/Mole),
  Raman scattering activities (A**4/AMU), Raman depolarization ratios,
  reduced masses (AMU), force constants (mDyne/A) and normal coordinates:
                      1                      2                      3
                     ?A                     ?A                     ?A
  Frequencies --    49.5388                95.7622               104.8667
  Red. masses --     2.5902                 1.9409                 3.9429
  Frc consts  --     0.0037                 0.0105                 0.0255
  IR Inten    --     0.0139                 0.0012                 0.4366
  Raman Activ --     0.0000                 0.0000                 0.0000
  Depolar     --     0.0000                 0.0000                 0.0000
  Atom AN      X      Y      Z        X      Y      Z        X      Y      Z
    1   6    -0.01   0.11   0.06     0.03   0.00  -0.04     0.00   0.09
 0.06
    2   6     0.06   0.11   0.06    -0.02   0.00  -0.04     0.00  -0.12
 0.05
    3   6     0.09   0.00   0.00    -0.04   0.00   0.00     0.00  -0.20
 0.04
 Here are the answers i received:
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 I think you are done.  Starting with the first entry marked
           1
             ?A
             49.5388
 you have a positive value.  SO this means that you have "no negative
 frequencies" in you table.  The negative ones are listed first.  If you
 were
 trying to optimize to a transition state, you would look for one negative
 frequency here.  But just for an OPT run, this looks fine to me.
 ------------------------------------------------------------------------
 That looks like a good clean minimum.  Youve found the right place to
 look at frequencies and the one negative low frequency that youv'e
 found is not of concern.  In genreal an negative frequency below 45cm-1
 is ok or if using DFT perhaps 60cm-1.
 To know that an optimization job has completed normaly look for a
 a section like this
 Maximum Force            0.000250     0.000450     YES
  RMS     Force            0.000221     0.000300     YES
  Maximum Displacement     0.000519     0.001800     YES
  RMS     Displacement     0.000463     0.001200     YES
  Predicted change in Energy=-2.225553D-07
  Optimization completed.
     -- Stationary point found.
 Alternatly you will probably fing the word GINC in the file.  Most
 sucesfull optimiztions will give you a quote at the end but this doesn't
 always indicate a sucesfull completion.
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 Hi! You are looking at the right place, but what you`ve got is not a
 transition state, it is some local or global minimum. For a TS, you should
 have a large negative number for the first frequency (instead of 49.5 cm-)
 here
 >                      1                      2                      3
 >                     ?A                     ?A                     ?A
 >  Frequencies --    49.5388                95.7622               104.8667
 By the way, you should have one and only one negative frequency. More than
 one (-) frequencies means this is a higher order saddle point, not a real
 transition state.
 The following numbers, I believe, correspond to the 6 non-vibrational
 degrees of freedom (3 for rotation + 3 for translation):
 >  Low frequencies ---   -8.0171   -0.0006    0.0004    0.0005   11.6757
 > 12.6686
 Ideally these should be zero of course, and they actually are pretty close
 to zero.
 Finally, even if you get 1 imaginary frequency, you should always check the
 motion of the atoms to make sure that it makes sense. That is, you may have
 ended up with a different TS than the one you want.
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 The first six low frequencies in the gaussian output (you will see that
 they are separated from the "other" low frequencies), correspond to
 the
 translation and rotation of the molecule as a whole, and they should
 ideally be zero. If you are looking for a transition state you need an
 imaginary frequency that corresponds to a normal vibrational mode. Once
 you have located a stationary point with one negative frequency, it is
 often useful to "animate" the vibrational modes (you can do it with a
 program like "molden") to check if the movement corresponds to the one
 you are looking for. For what I read in the output file you have sent, I
 would say that you have just located a minimum.
 ------------------------------------------------------------------------
 It is my understanding that the low frequencies listed are rotational
 frequencies that can be ignored.  The first "real" frequency would be
 the
 one labeled as "1", i.e., 49.5388.
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