| 9:45:28 AM PDT - Wed, Jul 27th 2016 |
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print "final vectors analysis" works perfectly- thanks. It seems that print debug doesn't print MO vectors that are >=99% composed of a single atomic orbital.
However, a "find / -name benzene_TDC_29_root1.cube" fails to find any files, so it is not an issue of the file ending up in the wrong directory.
Executing the same nw code on other molecules like urea and alanine seems to intermittently succeed and fail for no apparent reason. One thing I have noticed is that the .db files are not produced in precisely the same runs where the .cube files are not produced.
Are there any other log files or nwchem configuration information I could post that might help?
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