&GLOBAL
  PROJECT NO2-ROKS
  RUN_TYPE GEO_OPT
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
 &GEO_OPT
  OPTIMIZER BFGS
  MAX_ITER  1
  MAX_DR    0.001
  RMS_DR    0.0005
  MAX_FORCE 0.00015
  RMS_FORCE 0.0001
 &END GEO_OPT
 &PRINT
  &STRUCTURE_DATA
    DISTANCE 1 2
    DISTANCE 1 3
    ANGLE 2 1 3
  &END STRUCTURE_DATA
 &END
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    ROKS
    MULTIP 2
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &PRINT
      &AO_MATRICES
#       CORE_HAMILTONIAN
#       DENSITY
#       KOHN_SHAM_MATRIX
#       ORTHO
#       OVERLAP
      &END AO_MATRICES
      &MO
#       EIGENVALUES
#       EIGENVECTORS
#       OCCUPATION_NUMBERS
      &END MO
    &END
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
    &END POISSON
    &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
      METHOD GAPW
      QUADRATURE GC_LOG
    &END QS
    &SCF

      ROKS_SCHEME high-spin
      ROKS_PARAMETERS 1/3 2/3 1/3 1/3 2/3 1/3
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
      PERIODIC NONE
    &END CELL
    &KIND N
      BASIS_SET 6-31Gx
      POTENTIAL ALL
    &END KIND
    &KIND O
      BASIS_SET 6-31Gx
      POTENTIAL ALL
    &END KIND
    &COORD
      N     0.000000     0.000000     0.000000
      O     0.000000     0.000000     1.194550
      O     0.861442     0.000000    -0.827567
    &END COORD
    &PRINT
      &STRUCTURE_DATA
        DISTANCE 1 2
        DISTANCE 1 3
        ANGLE 2 1 3
      &END STRUCTURE_DATA
      &KINDS
        BASIS_SET
        POTENTIAL
      &END KINDS
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL
