...
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. 30 | 109108.9 | 114115.69 | 109.69 | 113.1 | 112113.50 |
a30, k | 140.0147 | 150. 10 | 162171.71 | 165166.29 | 95.94 | 139.7 | 173172.2 |
a31, angle | 109.5 | 107. 75 | 102101.01 | 113114.90 | 110111.84 | 107.5 | 109110.94 |
a31, k | 120.0 | 122. 81 | 150153.95 | 205204.02 | 3537.30 | 117.7117 | 115.59 |
a30b, angle | 125.0 | 123.15 | |||||
a30b, k | 140.0177 | .2189.7 | |||||
run status | running | complete | complete | complete | complete | running |
*angle in degrees, k in kcal/mol/rad^2