[cclib-devel] [ cclib-Bugs-3017436 ] assert nmo == self.nmo fails

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Bugs item #3017436, was opened at 2010-06-17 06:24
Message generated for change (Comment added) made by baoilleach
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Category: Parsers
Group: None
>Status: Closed
>Resolution: Fixed
Priority: 5
Private: No
Submitted By: Adam Tenderholt (atenderholt)
Assigned to: Nobody/Anonymous (nobody)
Summary: assert nmo == self.nmo fails

Initial Comment:
Gaussian 03 log file from an optimization fails to parse correctly. NBsUse changes during the optimization. I initially thought it was dropping functions when converting from cartesian to spherical coordinates (d orbitals), but specifying 5D didn't help. 

This is using Python 2.6.x on a Mac with cclib trunk (r908). 

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>Comment By: Noel O'Boyle (baoilleach)
Date: 2010-06-23 19:59

Message:
Fixed in r909.

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https://sourceforge.net/tracker/?func=detail&atid=819222&aid=3017436&group_id=161285