Pesviewer File in pes mode

[lucasd-7905]

Hi,

When I run pes mode, I dont get a pesviewer.inp file eventhough the pes.log file shows the search has completed. I do get a pesviewer.inp file for all the kinbot jobs, but not the combined file for the pes job.

[juditzador]

Can you put here the end of the pes.log file? Do the pesviewer.inp files in the individual folders show what they should show? And did all kinbot.log files show that they completed w/o an error?

[lucasd-7905]

pes.log
kinbot.log
kinbot.log
kinbot.log
kinbot.log
kinbot.log

Hi, I have attached the pes.log and kinbot.log files for the pyrollidine oxidation example. As far as I can see only one hindered rotor calculation was not successful, and all the kinbot.log files prints 'kinbot finished, reaction search done'. In the pes.log I get a warning about L3 energies, but my university does not have a molpro licence and so this is something I cannot do. I am limited to Gaussian and ORCA on the HPC BlueBEAR.