Input: butane_opt_transition.com Output: butane_opt_transition.out
Results:
ITER. ENERGY(OLD) ENERGY(NEW) DE GRADMAX 1 -153.88760305 -153.90344614 -0.01584309 0.05684518 2 -153.90344614 -153.90480163 -0.00135549 0.01484734 3 -153.90480163 -153.90492606 -0.00012443 0.00659821 4 -153.90492606 -153.90492110 0.00000497 0.00428601 5 -153.90492110 -153.90493986 -0.00001876 0.00329871 6 -153.90493986 -153.90494020 -0.00000034 0.00030504 7 -153.90494020 -153.90494021 -0.00000001 0.00015487