SCF converged but in the end process SCF not converged

Rolf David rolf.d... at
Fri Jun 5 15:22:41 UTC 2015


Just from the output, the temp is very high (20000-40000)K 

And the geometry seems wrong (some heavy atoms are at 0.8A)

I'm guessing the problem comes from the input geometry or check the 
trajectory from your job

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