nwchem changing geometry


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Gets Around
Hi, Rick

I think you should add noautosym keyword, like that:

geometry noautoz noautosym nocenter units au
 Si        0.66377285     0.11045861    -1.41086290
 Si        2.05119755     0.04712728     0.40799947
 Si        1.14950827     4.15097940    -1.82083950
 Si        1.62781617     4.06542642     0.37169768
 Si        1.34623317    -3.86647020     0.27463459
 Si        0.90974994    -3.87510485    -2.09529780
end


besides, it is recommended in the documentation
http://nwchemgit.github.io/index.php?title=Release65:Nudged_Elastic_Band_%28NEB%29_and_Zero_...

Best regards, Vladimir.