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