&GLOBAL
  PRINT_LEVEL LOW
  PROJECT CH3Br-Xe
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 3
    TEMPERATURE 330.0
    TIMESTEP 0.48
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL
  &DFT
    &QS
      EPS_DEFAULT 1.0E-12
      METHOD xTB
      &XTB
        CHECK_ATOMIC_CHARGES OFF
        DO_EWALD T
        DO_NONBONDED T
        &NONBONDED
          DX 0.0001
          ERROR_LIMIT 0.0000001
          &GENPOT
            ATOMS Br Xe
            FUNCTION Aparam*exp(-Bparam*r)-Cparam/r**8
            PARAMETERS Aparam Bparam Cparam
            VALUES 49.507 1.441 6703.192
            VARIABLES r
          &END GENPOT
        &END NONBONDED
      &END XTB
    &END QS
    &SCF
      EPS_SCF 1.0E-8
      MAX_SCF 50
      SCF_GUESS RESTART
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_S_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-8
        MAX_SCF 10
      &END OUTER_SCF
    &END SCF
  &END DFT
  &PROPERTIES
    &ATOMIC
      ENERGY
    &END ATOMIC
  &END PROPERTIES
  &SUBSYS
    &CELL
      ABC 12.0 12.0 12.0
    &END CELL
    &COORD
      C -0.000001   -1.540826   -0.000000
      H  1.041396   -1.871752   -0.000000
      H -0.520681   -1.871772    0.901873
      H -0.520681   -1.871772   -0.901873
      Br -0.000001    0.424579    0.000000
      Xe -0.000000   3.0   -0.000000
    &END COORD
  &END SUBSYS
&END FORCE_EVAL
