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opt.chk
24 lines (24 loc) · 1.45 KB
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opt.chk
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bonds kind=intar 2,2
1 0 2 1
charges kind=fltar 3
4.505087957000000e-01 -9.012059960000000e-01 4.505087957000000e-01
dipoles kind=none None
ffatype_ids kind=intar 3
0 1 0
ffatypes kind=strar 2
H O
masses kind=fltar 3
1.837362363054474e+03 2.916512430447620e+04 1.837362363054474e+03
numbers kind=intar 3
1 8 1
pos kind=fltar 3,3
0.000000000000000e+00 1.448720733362355e+00 -8.352914130960971e-01 0.000000000000000e+00
0.000000000000000e+00 2.532882257512553e-01 0.000000000000000e+00 -1.448720733362355e+00
-8.352914130960971e-01
radii kind=fltar 3
1.381200831283043e+00 2.140114846665818e+00 1.381200831283043e+00
radii2 kind=none None
rvecs kind=fltar 0,3
scope_ids kind=none None
scopes kind=none None
valence_charges kind=none None