&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT h2
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
    &MGRID
      CUTOFF 500
      REL_CUTOFF 40
    &END MGRID
    &POISSON
      PERIODIC NONE
      PSOLVER WAVELET
    &END POISSON
    &PRINT
      &IAO_ANALYSIS
        &BOND_ORBITALS
          &CHARGE_CENTER
          &END CHARGE_CENTER
          &IBO_MOLDEN
          &END IBO_MOLDEN
        &END BOND_ORBITALS
        &IAO_OVERLAP
        &END IAO_OVERLAP
      &END IAO_ANALYSIS
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-14
      LMAXN0 4
      METHOD GAPW
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 300
      SCF_GUESS RESTART
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 9. 9. 9.
      PERIODIC NONE
    &END CELL
    &COORD
      N          3.065535      4.387890      4.446870
      H          2.831315      5.370550      4.340610
      H          2.598355      3.896910      3.690860
      H          2.627575      4.078680      5.309140
      O          6.029625      4.515340      4.446840
      H          5.067865      4.375490      4.446200
      H          6.401645      3.629450      4.447050
    &END COORD
    &KIND H
      BASIS_SET Ahlrichs-pVDZ
      ELEMENT H
      HARD_EXP_RADIUS 1.00
      LEBEDEV_GRID 50
      POTENTIAL ALL
      RADIAL_GRID 50
    &END KIND
    &KIND O
      BASIS_SET Ahlrichs-pVDZ
      HARD_EXP_RADIUS 1.00
      LEBEDEV_GRID 50
      POTENTIAL ALL
      RADIAL_GRID 50
    &END KIND
    &KIND N
      BASIS_SET Ahlrichs-pVDZ
      HARD_EXP_RADIUS 1.00
      LEBEDEV_GRID 50
      POTENTIAL ALL
      RADIAL_GRID 50
    &END KIND
    &TOPOLOGY
      &CENTER_COORDINATES T
      &END CENTER_COORDINATES
      &FRAGMENTS
        &FRAGMENT
          FRAG_RANGE 1 4
        &END FRAGMENT
        &FRAGMENT
          FRAG_RANGE 5 7
        &END FRAGMENT
      &END FRAGMENTS
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
