&GLOBAL                                                                                             
  PROJECT MD
  RUN_TYPE MD
  PRINT_LEVEL LOW                                                                                   
&END GLOBAL
                                                                                                    
&MOTION 
  &MD                                                                                             
    STEPS 1                                                                                         
 TIMESTEP   0.50000000000000000                                                                     
    TEMPERATURE 3.00000000E+02                                                                      
  &END MD                                                                                           
  &PRINT                                                                                            
    &RESTART                                                                                        
      FILENAME RESTART                                                                              
      BACKUP_COPIES 0                                                                               
      &EACH                                                                                         
        MD 1                                                                                        
      &END EACH                                                                                     
    &END RESTART                                                                                    
    &VELOCITIES                                                                                     
      &EACH                                                                                         
        MD 1                                                                                        
      &END EACH                                                                                     
    &END VELOCITIES                                                                                 
    &TRAJECTORY                                                                                     
      &EACH                                                                                         
        MD 1                                                                                        
      &END EACH                                                                                     
    &END TRAJECTORY                                                                                 
  &END PRINT                                                                                        
&END MOTION                                                                                         
                                                                                                    
&EXT_RESTART                                                                                        
  RESTART_FILE_NAME MD-RESTART-2.restart                                                            
&END EXT_RESTART                                                                                    
                                                                                                    
&FORCE_EVAL                                                                                         
  METHOD QS
  &DFT
    POTENTIAL_FILE_NAME ./GTH_POTENTIALS
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    &MGRID
      CUTOFF 280
    &END MGRID
    &SCF
      MAX_SCF 20
      EPS_SCF 1.0E-7
      SCF_GUESS RESTART
      &OUTER_SCF
        EPS_SCF 1.0E-7
        MAX_SCF 20
      &END
      &OT T
        MINIMIZER DIIS
        N_DIIS 7
      &END OT
      &PRINT                                                                                        
        &RESTART                                                                                    
          LOG_PRINT_KEY                                                                             
          FILENAME WAVE-2                                                                           
          BACKUP_COPIES 0                                                                           
          &EACH                                                                                     
            MD 1                                                                                    
          &END EACH                                                                                 
        &END RESTART                                                                                
      &END PRINT

    &END SCF
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION ASPC
!     EXTRAPOLATION PS
      EXTRAPOLATION_ORDER  3
    &END QS
    &XC
      &XC_GRID
        XC_SMOOTH_RHO NN10
        XC_DERIV SPLINE2_SMOOTH
      &END XC_GRID
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
      &vdW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD2
          REFERENCE_FUNCTIONAL BLYP
          R_CUTOFF 40.0
        &END PAIR_POTENTIAL
      &END vdW_POTENTIAL
    &END XC
!   &PRINT
!     &MULLIKEN ON
!!      PRINT_ALL
!       FILENAME ./mulliken
!       &EACH
!         MD 1
!       &END EACH
!     &END MULLIKEN
!     &LOWDIN ON
!!      PRINT_ALL
!       FILENAME ./lowdin
!       &EACH
!         MD 1
!       &END EACH
!     &END LOWDIN
!   &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY                                                                                       
      COORD_FILE_NAME GEOMETRY00                                                                    
      COORD_FILE_FORMAT xyz                                                                         
    &END TOPOLOGY                                                                                   
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND C
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND S
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &COLVAR 1
      &COORDINATION
        ATOMS_FROM 3 4
        KINDS_TO H
        R0 2.45654e0 ! [angstrom] 1.3
        EXPON_NUMERATOR 6
        EXPON_DENOMINATOR 18
      &END COORDINATION
    &END COLVAR
  &END SUBSYS
!  STRESS_TENSOR ANALYTICAL

  &PRINT                                                                                            
    &FORCES ON                                                                                      
    &END FORCES                                                                                     
  &END PRINT                                                                                        
&END FORCE_EVAL