Description of geometry in output file


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1) If you don't want your geometry to be manipulated, you might want to add the keywords noautosym and nocenter to your input file. However, you are likely to get slower time to solution. More details at
https://github.com/nwchemgit/nwchem/wiki/Keywords-on-the-GEOMETRY-directive
2) The gradients output is in atomic units, regardless of the units used in the input