%chk=water.chk #p B3LYP/6-31G(d) opt Water optimization
export g16root=/opt/gaussian16 export GAUSS_SCRDIR=/scratch/$USER/gaussian source $g16root/g16/bsd/g16.profile Save this as water.com :
0 1 O H 1 0.96 H 1 0.96 2 104.5
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