New user needing help with NWChem


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Gets Around
It's possible you are hitting resource limits, though this job didn't appear especially difficult when I ran it locally. All I had to do was raise the allowed SCF iterations to get normal completion, though that can't be your problem because the job dies far too early. 5.1.1 is a pretty old version of the software. In any case here is a completed output for your job, run with the latest 6.3 snapshot:

http://pastebin.com/JEaemhwc