| 2:22:09 PM PDT - Fri, Apr 25th 2014 |
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Hi Satvinder,
In this case the problem is that the SCF calculation for the energy did not converge. The calculation seems to be heading in the right direction but it is slow getting there. In any case when the gradient calculation fails it is often (not always) associated the SCF part not reaching convergence. So a good practice is to search from the end of the output file backwards for
Total SCF
in the case of a Hartree-Fock calculation or
Total DFT
in the case of a DFT calculation and see why the SCF step terminated. If something unexpected happened it will usually say that.
Best wishes, Huub
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