&GLOBAL
  PROJECT HCN-TS-K-DIMER
  RUN_TYPE GEO_OPT
&END GLOBAL

&MOTION
  &GEO_OPT
    MAX_ITER 1
    OPTIMIZER CG
    TYPE TRANSITION_STATE
    &CG
      MAX_STEEP_STEPS 1
      &LINE_SEARCH
        TYPE 2PNT
      &END LINE_SEARCH
    &END CG
    &TRANSITION_STATE
      METHOD DIMER
      &DIMER
        ANGLE_TOLERANCE [deg] 0.1
        BETA 5.
        DR 0.001
        INTERPOLATE_GRADIENT T
        K-DIMER T
        &ROT_OPT
          MAX_ITER 1
          OPTIMIZER CG
          &CG
            MAX_STEEP_STEPS 0
            &LINE_SEARCH
              TYPE 2PNT
            &END LINE_SEARCH
          &END CG
        &END ROT_OPT
      &END DIMER
    &END TRANSITION_STATE
  &END GEO_OPT
  &PRINT
    &RESTART
      &EACH
        GEO_OPT 1
      &END EACH
    &END RESTART
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &MGRID
      CUTOFF 50
    &END MGRID
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
      &MT
      &END MT
    &END POISSON
    &QS
      EXTRAPOLATION_ORDER 3
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 10
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
        N_DIIS 7
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-06
        MAX_SCF 1
      &END OUTER_SCF
      &PRINT
        &RESTART
          LOG_PRINT_KEY
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 10.00 10.00 10.00
      PERIODIC NONE
    &END CELL
    &COORD
      N         -0.0005   0.0003    0.0
      C          1.220   -0.0003    0.0
      H          0.8654   1.1478    0.0
    &END COORD
    &KIND N
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q5
    &END KIND
    &KIND C
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
