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Copy pathX2G.frcmod
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X2G.frcmod
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MASS
BOND
ANGLE
f -s6-os 159.880 106.560 same as f -s6-o , penalty score= 5.5
DIHE
ce-cf-ch-n1 2 0.000 180.000 2.000 same as X -c1-cf-X , penalty score= 97.0
ca-ca-ce-cf 1 0.585 180.000 2.000 same as ca-ca-ce-c2, penalty score= 87.0
cc-c -ns-c 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
cc-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
n -c -ns-c 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
n -c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
ns-c -n -cd 4 3.490 180.000 2.000 same as n -c -n -cd, penalty score= 0.0
o -c -ns-c 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
o -c -ns-hn 1 2.500 180.000 -2.000 same as o -c -n -hn
o -c -ns-hn 1 2.000 0.000 1.000 same as o -c -n -hn, penalty score= 0.0
ca-ca-ce-ha 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=237.0
ha-cf-ch-n1 2 0.000 180.000 2.000 same as X -c1-cf-X , penalty score= 97.0
IMPROPER
ca-cf-ce-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 46.8 (use general term))
ce-ch-cf-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 46.8 (use general term))
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
ca-ca-ca-os 1.1 180.0 2.0 Using the default value
n -ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
cc-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -cd-cc-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 38.9 (use general term))
cc-h4-cd-n 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term))
ca-ca-ca-ce 1.1 180.0 2.0 Using the default value
c -c3-n -cd 1.1 180.0 2.0 Using the default value
c -c -ns-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
NONBON