Strange results with m06-2x...


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Hi Adam,
I can confirm that the right setting is as Edo suggested:

  xc m06-2x

The first few iterations of your job with this functional specification give energies of

                iter       energy          gnorm     gmax       time
----- ------------------- --------- --------- --------
1 -767.2664469117 1.94D+00 2.15D-01 528.7
2 -767.4315112635 7.80D-01 8.62D-02 1217.0

I trust that this is more what you were looking for than the -713 Hartree you got before.

Best wishes, Huub