&GLOBAL
  PROJECT NO2-rhotot-cube
  PRINT_LEVEL low
  RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    UKS
    MULTIPLICITY 2
    BASIS_SET_FILE_NAME ../../../data/EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 120
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
    &END POISSON
    &PRINT
      &E_DENSITY_CUBE
        TOTAL_DENSITY
      &END E_DENSITY_CUBE
    &END PRINT
    &QS
      ALPHA0_H 10.0
      EPS_DEFAULT 1.0E-8
      EPSFIT 1.0E-4
      EPSISO 1.0E-12
      EPSRHO0 1.0E-6
      EXTRAPOLATION USE_PREV_P
      LMAXN0 2
      LMAXN1 6
      MAP_CONSISTENT
      METHOD GAPW
      QUADRATURE GC_LOG
    &END QS
    &SCF
       
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8.0 8.0 8.0
      PERIODIC NONE
    &END CELL
    &COORD
      N     0.000000     0.000000     0.000000
      O     0.000000     0.000000     1.194550
      O     0.861442     0.000000    -0.827567
    &END COORD
    &KIND N
      BASIS_SET 6-31G*
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET 6-31G*
      POTENTIAL ALL
    &END KIND
    &PRINT
      &ATOMIC_COORDINATES
      &END ATOMIC_COORDINATES
      &KINDS
        BASIS_SET
        POTENTIAL
      &END KINDS
      &STRUCTURE_DATA
        DISTANCE 1 2
        DISTANCE 1 3
        ANGLE 2 1 3
      &END STRUCTURE_DATA
    &END PRINT
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
