Editing Constrained optimization

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memory total 900 mb
 
  Title "pyr_TSA1_cpu4aP1"
 
  start pyr_TSA1_cpu4aP1
  permanent_dir /home/abraga/TESTES/N4N4/NEW
  scratch_dir /scratch/abraga
  echo
 
  charge -1
 
  geometry units angstrom NOAUTOZ
   C	 6.096249	 -2.607142	 1.458912
   C	 5.284575	 -1.477757	 1.293028
   C	 4.598791	 -1.219214	 0.090980
   C	 4.784018	 -2.149212	 -0.949763
   C	 5.592446	 -3.281580	 -0.801490
   C	 6.252219	 -3.519870	 0.410281
   B	 3.602947	 0.064985	 -0.067686
   O	 3.979564	 1.103880	 0.881252
   O	 2.152073	 -0.427064	 0.287167
   Pd	 -0.140261	 0.603060	 0.086596
   Br	 1.183914	 3.135933	 -0.527171
   C	 -2.047056	 -0.038380	 0.050047
   P	 -0.563495	 1.874796	 2.003614
   P	 0.452183	 -0.717492	 -1.747006
   O	 3.517610	 0.490131	 -1.471444
   H	 -1.336261	 1.349803	 3.074353
   H	 -1.227032	 3.107247	 1.847749
   H	 0.562609	 2.303485	 2.731441
   H	 0.567424	 -2.098851	 -1.499932
   H	 1.736287	 -0.373485	 -2.226611
   H	 -0.340100	 -0.775441	 -2.926373
   H	 3.365209	 1.850927	 0.791935
   H	 3.167148	 1.395402	 -1.504555
   H	 2.165897	 -0.827335	 1.169068
   H	 5.186156	 -0.762154	 2.107313
   H	 4.289999	 -1.967600	 -1.902681
   H	 5.714090	 -3.977779	 -1.631521
   H	 6.883420	 -4.399320	 0.531969
   H	 6.613706	 -2.772444	 2.404133
   C	 -2.937895	 0.493618	 -0.908111
   C	 -4.263612	 0.065947	 -0.930609
   C	 -4.663156	 -0.886505	 0.009249
   C	 -3.734924	 -1.365510	 0.928839
   H	 -2.590781	 1.235915	 -1.620700
   H	 -4.966573	 0.462797	 -1.657653
   H	 -4.015634	 -2.104888	 1.675809
   N	 -2.460176	 -0.943447	 0.943601
   Br	 -6.481379	 -1.532772	 0.042970
  symmetry C1
  end
 
  basis "ao basis" cartesian print
  H library "6-31+G*" 
  O library "6-31+G*"
  C library "6-31+G*"
  N library "6-31+G*"
  B library "6-31+G*"
  P library "6-31+G*" 
  Br library "LANL2DZ ECP"
  Br P
   0.0376 1.00
  Br D
   0.428 1.00
  Pd library "LANL2DZ ECP"
  end
 
  ecp
  Br library "LANL2DZ ECP"
  Pd library "LANL2DZ ECP"
  end
 
  ecce_print ecce_pyr_TSA1_cpu2aP1.out
 
  driver
  MAXITER 100
  EPREC 1E-8
  PRINT hvecs
  end
 
  dft
    XC b3lyp
    mult 1
    mulliken
    decomp
    ITERATIONS 200
  end
 
  constraints
    fix atom 7:24
    fix atom 30:38 
  end
 
  task dft optimize