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Initial values

td+opt+vib

opt

vib freq

td

td+opt

td+opt+vib + child

Frostt99

1

2

3

4

5

6

a30, angle

109.5

113.0

108.9

115.9

109.9

113.1

113.0

a30, k

140.0

150.0

171.1

166.9

95.4

139.7

172.2

a31, angle

109.5

107.5

101.1

114.0

111.4

107.5

110.4

a31, k

120.0

122.1

153.5

204.2

37.0

117.7

115.9

a30b, angle

125.0






123.5

a30b, k

140.0






189.7

run status

running

complete

complete

complete

complete

running

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