#  For testing Quantum MD with DFT energy
#  Trajectory file can be viewed with Ecce v2.1
#  
#  In the output file the temp. should drop when
#  the CO2 is eliminated.  At least 500 ps are needed
#  to get the decarboxylation to occur at 800 K.

start decomp

echo

Title "3-Carboxybenzisoxazole Gas-phase Dynamics at 800 K"

charge -1

geometry  units angstrom noautoz
 C     -1.596699713     -2.216151766     0.000000000
 H     -2.567055941     -2.642705202     -0.1622613519
 C     -0.4732750318     -3.049311317     0.000000000
 H     -0.6103720508     -4.113981764     0.000000000
 C     0.8088326663     -2.537424491     0.000000000
 H     1.663334370     -3.168175697     0.1273124963
 C     0.9299163564     -1.158185171     0.000000000
 C     -0.1710888827     -0.3279462700     0.000000000
 C     -1.455031178     -0.8428260880     0.000000000
 C     0.3730189225     1.015119882     0.000000000
 N     1.655802221     1.015528543     0.000000000
 O     2.069206744     -0.4126839935     0.000000000
 C     -0.6503226887     2.495920941     0.000000000
 O     -0.07121086121     3.567389965     -0.1914702952
 O     -1.855523825     2.229636669     0.2013747245
 H     -2.267902137     -0.1509034045     0.000000000
end

basis
  * library 3-21G
end

dft
  print low
end

md
  system Bzisox_qmd
  cutoff 2.8
  noshake solute
  equil 0  data 100  step 0.001
  isotherm 800.0 trelax 0.05  # heat quickly
  print step 5  stat 50
  record scoor 1 prop 1
end

task dft dynamics