&MULTIPLE_FORCE_EVALS
  FORCE_EVAL_ORDER 2 3
  MULTIPLE_SUBSYS T
&END
&FORCE_EVAL
  METHOD MIXED
  &MIXED
    MIXING_TYPE GENMIX
    GROUP_PARTITION 1 1 
    &GENERIC
      ERROR_LIMIT 1.0E-10
      MIXING_FUNCTION E1+E2
      VARIABLES E1 E2
    &END
    &MAPPING
       &FORCE_EVAL_MIXED
         &FRAGMENT 1
            1 56
         &END
         &FRAGMENT 2
            57 2936
         &END
       &END
       &FORCE_EVAL 1
         DEFINE_FRAGMENTS 1 2
       &END
       &FORCE_EVAL 2
         DEFINE_FRAGMENTS 1
       &END
    &END
  &END
  &SUBSYS
   &COLVAR
    &DISTANCE
     ATOMS 49 50
    &END
   &END
    &CELL
      ABC  40.764229 39.715716 70.
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ./s.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END
&FORCE_EVAL
  METHOD FIST
  &MM
   &FORCEFIELD
     &SPLINE
       EPS_SPLINE 1.0E-6
       EMAX_SPLINE 0.9
     &END
     &CHARGE
       ATOM Cu
       CHARGE 0.0
     &END CHARGE
     &CHARGE
       ATOM H
       CHARGE 0.0
     &END CHARGE
     &CHARGE
       ATOM C
       CHARGE 0.0
     &END CHARGE
     &NONBONDED
       &GENPOT
          atoms Cu C
          FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
          VARIABLES r
          PARAMETERS A av B ac C
          VALUES 4.13643 1.33747 115.82004 2.206825 75.40708524085266692113
          RCUT  15
       &END GENPOT
       &GENPOT
          atoms Cu H
          FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
          VARIABLES r
          PARAMETERS A av B ac C
          VALUES 0.878363 1.33747 24.594164 2.206825 21.32834305207502214234
          RCUT 15
       &END GENPOT
       &LENNARD-JONES
         atoms C H
         EPSILON 0.0
         SIGMA 3.166
         RCUT  15
       &END LENNARD-JONES
        &LENNARD-JONES
         atoms H H
         EPSILON 0.0
         SIGMA 3.166
         RCUT 15
       &END LENNARD-JONES
       &LENNARD-JONES
         atoms C C
         EPSILON 0.0
         SIGMA 3.166
         RCUT 15
       &END LENNARD-JONES
       &EAM
         atoms Cu Cu
         PARM_FILE_NAME ../../Files/CU.pot
       &END EAM
     &END NONBONDED
   &END FORCEFIELD
   &POISSON
     &EWALD
       EWALD_TYPE none
     &END EWALD
   &END POISSON
  &END
  &SUBSYS
    &CELL
      ABC  40.764229 39.715716 70.
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ./s.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      METHOD PM6
      EXTRAPOLATION USE_GUESS
      &SE
        &COULOMB
          CUTOFF [angstrom] 20.0
        &END
        &EXCHANGE
          CUTOFF [angstrom] 20.0
        &END
      &END
    &END QS
    &SCF
      MAX_SCF 20
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      &OT
        PRECONDITIONER  FULL_SINGLE_INVERSE
        MINIMIZER DIIS
        N_DIIS 7
      &END
      &OUTER_SCF
        MAX_SCF 10
        EPS_SCF 1.0E-6
      &END
      &PRINT
        &RESTART
          &EACH
            QS_SCF 0
          &END
          ADD_LAST NUMERIC
        &END
        &RESTART_HISTORY OFF
        &END
      &END
    &END SCF
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER WAVELET
      &WAVELET
        SCF_TYPE 60
      &END
    &END POISSON
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
!   &PRINT
!     &MO_CUBES
!       NHOMO 15
!       NLUMO 15
!       WRITE_CUBE T
!       LOG_PRINT_KEY
!     &END
!   &END
  &END DFT
  &SUBSYS
    &CELL
      ABC  30 30 30
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ./f.xyz
      COORDINATE xyz
      &CENTER_COORDINATES
      &END
    &END
    &KIND H
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND C
      BASIS_SET TZV2P-MOLOPT-GTH
      POTENTIAL GTH-BLYP-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PRINT_LEVEL LOW
  PROJECT FIN
  RUN_TYPE GEO_OPT
  WALLTIME 28000
&END GLOBAL
&MOTION
    &CONSTRAINT
     &FIXED_ATOMS
      LIST 50
     &END
    &END
 &GEO_OPT
    MAX_FORCE 0.0001
    MAX_ITER 500
    OPTIMIZER LBFGS
    &LBFGS
    &END
 &END
&END
!&EXT_RESTART
!  RESTART_FILE_NAME constr_3cc_2h_41_dft-1.restart
!&END