Hi,

I am quite familiar with that error message myself: it pops up when the fort.9 unit provided upon the restart is the wrong one (i.e. does not match with the current calculation).

Let me make a general comment on how to best approach these frequency+intensity calculations with CRYSTAL based on my experience.

I noticed that you tend to use the PREOPTGEOM option within FREQCALC, and to compute infrared and Raman intensities, all in one shot. Now, this is a very nice feature of CRYSTAL that allows you to run a single job where everything is fully automated: the structure gets optimized, the numerical Hessian computed and diagonalized, and Born and Raman tensors computed. Not many programs can do that, to the best of my knowledge. At the same time, while this is very convenient if you can indeed run everything in a single job, it complicates things if you then need to do a restart from a previous incomplete calculation.

If you envisage that this could be the case (maybe because of a wall clock limit on the cluster) then it is preferable (to put it mildly) to do things step by step:

You first run a geometry optimization with something like:

[initial geometry]

OPTGEOM
END

You prepare a new input file where you insert the optimized geometry from the previous run as a starting point, and perform a frequency calculation, with something like:

[optimized geometry]

FREQCALC
END

If this calculation stops, you can now restart it easily with:

[optimized geometry]

FREQCALC
RESTART
END

by providing the required restart files (FREQINFO.DAT and fort.13 from the first frequency calculation, and fort.9 from the geometry optimization, to be renamed fort.20 in the new scratch folder).

Once the restart is done and the frequency calculation is complete, you can compute the intensities, with something like:

[optimized geometry]

FREQCALC
RESTART
INTENS
INTRAMAN
INTCPHF
ENDCPHF
END

Personally, I always do things separately, running first the geometry optimization, then the Hessian (i.e. harmonic frequency) calculation, then the intensities through CPHF/KS in three separate jobs.

Hope this clarifies things a little,

Alessandro Erba