efrom 0.55
eto 0.95
ejump 0.05
sfrom 3.1
sto 3.9
sjump 0.1
vdwfrom 0.5
vdwto 1.4
vdwjump 0.1
atom 1
structures 4
Temp 300
result 19
expected 108.0448 82.2882 146.3141 88.578