The job is not yet terminated in your system. Open shell should be used here. You may also try nosymm option in keyword.

Using SDD

I saw your input structure and found it somewhat weird. I think your structure should be an azo material . See attached file.

If you are sure about your structure:

1- Allocate more memory

2- Get the optimized geometry and then perform frequency calculations

3- Use multi-thread calculations

4- Consider open-shell wavefunction

Thank you for your answer, Mr. Sayyed Jalil Mahdizadeh. The structure has been elucidated by X-ray diffraction (attached article, pp. 1274).

The figure extracted from X-ray seems to be imbalanced.

Hallo, Hans Floro!

Your system is very large - it contains 662 basis functions. You have not

used %Mem= parameter and thus your calculation has assigned a

standard operational memory size which depends on the parameters

of your computer and its operation system. This might be sufficient

for SCF calculations but not for vibrational analysis.

Another problem might be the standard size of temporary files (again

dependent on your operation system) and it might be necessary to

increase it by the %RWF= parameter.

Best wishes

mb

using gen keyword .

%nprocshared=8

%mem=12GB

# opt freq b3lyp/gen geom=connectivity pseudo=read nosymm scf=(xqc,conver=8)