%chk=\\icnas3.cc.ic.ac.uk\sdg17\1styearlab\SGubbins_NH3_optimisation_pop.chk
# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity
integral=grid=ultrafine

NH3 Optimisation

0 1
 N                  0.00000000    0.00000000   -0.13000001
 H                  0.00000000   -1.22565170    0.30333322
 H                 -1.06144551    0.61282585    0.30333322
 H                  1.06144551    0.61282585    0.30333322

 1 2 1.0 3 1.0 4 1.0
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