#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 688555 ########################
#
# queue_nwchem_JobId: 6205627c3200bb9da2d68396
# queue_nwchem_restart_count: 0
#
echo

start molecule

title "Title4daBenzene"
charge 0

geometry units angstroms print xyz autosym
   C       -2.49482        3.09792        0.00000
   C       -1.30609        3.82761        0.00000
   C       -0.07979        3.16298        0.00000
   H       -1.33535        4.91394        0.00000
   C       -2.45726        1.70360        0.00000
   H       -3.45025        3.61574        0.00000
   C       -1.23097        1.03897        0.00000
   H       -3.38342        1.13509        0.00000
   C       -0.04223        1.76866        0.00000
   H       -1.20170       -0.04737        0.00000
   H        0.84637        3.73149        0.00000
   H        0.91320        1.25083        0.00000
end

basis
  * library 6-31G*
end

dft
  xc b3lyp
  mult 1
end

task dft optimize

# machine_type: qsharp :machine_type
# queue_name: qsharp :queue_name
# label:microsoft-864.nw MQDK Job #864 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 688555 ########################