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fit relax opti conp molmec bond torsion comp fix
cell
3.44900 5.24300 10.37500 90.00000 92.66000 90.00000
frac
Na1 0.30200 0.05650 0.35520 1.0
O1 0.16570 -0.12220 0.15110 -0.81548
O2 0.22740 0.27040 0.06910 -0.81548
C1 0.11350 0.04350 0.06340 0.63096
space
14
origin
2
print
1
element
cova Na 0.1
end
#vary
#charges 2
#O C
#end
lennard
Na Na 1881.61 2.90 15 0 0
lennard
C Na 36440.34 32.62 15 0 0
lennard
O Na 6351.19 34.28 15 0 0
lennard x13
C C 45267.75 100.0 15 1 1
lennard x13
C O 66649.15 30.78 15 1 1
lennard x13
O O 333648.90 17.65 15 0 0
harmonic molmec
C O 46.8331 1.26 0 1
#harmonic molmec kcal
#C C 532.8 1.54 0 1
morse molmec
C C 8.0 5.0 1.54 1 1 0
three-body molmec
C O O 12.5756 109.37 1 1
three-body molmec kcal
C O C 136.0 125.31 1 1
torsion molmec kcal
O C C O 0.45 +2 180 0
torsion intra kcal
C C O O 5.0 +2 180 1.8 1.6 2.4 3.0 0
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