run_g09_initcond.pl error

Filipe Belarmino

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Apr 15, 2016, 1:15:59 PM4/15/16

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I'm following the step for General Conditions with Wigner distribution. The initcon.log file is:

---------------------------------------------------------------------------
Starting . $g09root/g09/bsd/g09.profile;$g09root/g09/g09 gaussian.com at Fri Apr 15 14:01:15 BRT 2016
Finished . $g09root/g09/bsd/g09.profile;$g09root/g09/g09 gaussian.com with ERROR at Fri Apr 15 14:01:16 BRT 2016
---------------------------------------------------------------------------
Finished run_g09_initcond.pl with ERROR at Fri Apr 15 14:01:16 BRT 2016
--------------------------------------------------------------------------------

The gaussian.log file contains the following error:

------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Unknown center nan
Error termination via Lnk1e in /opt/versatushpc/softwares/gaussian-09d01/pgi-14.3/g09/l101.exe at Fri Apr 15 14:01:15 2016.
Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds.
File lengths (MBytes): RWF= 72 Int= 0 D2E= 0 Chk= 11 Scr= 1
-----------------------

But, the gaussian calculation works very well, I've already verificated.

What's the problem? I've seeking for solutions during many days, but I have'nt found the answer yet.

I'm begginer. Please, I need Help!

Rachel Crespo-Otero

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Apr 15, 2016, 1:27:11 PM4/15/16

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Hi Filipe,

Please, take a look at the frequencies. Have you got any imaginary frequency?

Best Regards,

Rachel

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Rachel Crespo Otero

Filipe Belarmino

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Apr 15, 2016, 1:40:07 PM4/15/16

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I saw that my optimization file contains "YES", but the freq calculation contains only "NO" in the convergence section.

------------------------------------------------------------------------------------------------
         Item               Value     Threshold Converged?
Maximum Force                 0.016335     0.000450     NO
RMS        Force             0.007586     0.000300     NO
Maximum Displacement    0.028418     0.001800     NO
RMS        Displacement    0.016966     0.001200     NO
Predicted change in Energy=-1.282045D-03
----------------------------------------------------------------------

Is this the cause of the error?

I'll try reoptimize, so.

Rachel Crespo-Otero

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Apr 15, 2016, 1:55:13 PM4/15/16

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Hi Filipe,

To generate the spectrum, you need an optimised structure, after optimisation you should perform a

frequency calculation at the same level of theory. Before sending the spectrum simulation, check that

all the frequencies are real.

Best Regards,

Rachel

Filipe Belarmino

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Apr 16, 2016, 12:22:05 AM4/16/16

to Newton-X

Now, the job works. I ploted the spectrum.

I'm very appreciated for your help.

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