Therefore in general it is a good idea to stop a calculation and restart from the obtained structure. That being said of course there may be special cases where the forces are still somewhat reasonable so that losing the history is not a good idea.
1. i am not clear about your saying "..restart from the obtained structure..". What is this "obtained structure"? from original or you mean the structure obtained just before where the electronic convergence not happened?
2. what do you mean "..losing the history is not a good idea"?
3. Also see below this strange ionic steps summary. the energy keep fluctuating very narrowly but not converging for long time just wasting computing time. (even the electronic convergence happens ionic convergence is not)
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------
37 Energy: -268.166505 Log|dE|: -1.353 SCF: 13 Avg|F|: 0.081 Max|F|: 0.202 Vol.: 2215.7 Time: 1.00m
38 Energy: -268.021569 Log|dE|: -0.839 SCF: 12 Avg|F|: 0.087 Max|F|: 0.225 Vol.: 2215.7 Time: 0.96m
39 Energy: -268.368348 Log|dE|: -0.460 SCF: 23 Avg|F|: 0.082 Max|F|: 0.222 Vol.: 2215.7 Time: 1.83m
40 Energy: -268.321138 Log|dE|: -1.326 SCF: 10 Avg|F|: 0.081 Max|F|: 0.213 Vol.: 2215.7 Time: 0.78m
41 Energy: -268.196513 Log|dE|: -0.904 SCF: 18 Avg|F|: 0.081 Max|F|: 0.208 Vol.: 2215.7 Time: 1.40m
42 Energy: -268.236007 Log|dE|: -1.403 SCF: 11 Avg|F|: 0.081 Max|F|: 0.202 Vol.: 2215.7 Time: 0.87m
43 Energy: -268.257538 Log|dE|: -1.667 SCF: 4 Avg|F|: 0.082 Max|F|: 0.208 Vol.: 2215.7 Time: 0.31m
44 Energy: -268.022443 Log|dE|: -0.629 SCF: 20 Avg|F|: 0.087 Max|F|: 0.185 Vol.: 2215.7 Time: 1.58m
45 Energy: -268.261808 Log|dE|: -0.621 SCF: 20 Avg|F|: 0.081 Max|F|: 0.200 Vol.: 2215.7 Time: 1.58m
46 Energy: -268.407655 Log|dE|: -0.836 SCF: 19 Avg|F|: 0.080 Max|F|: 0.223 Vol.: 2215.7 Time: 1.48m
47 Energy: -268.204483 Log|dE|: -0.692 SCF: 23 Avg|F|: 0.081 Max|F|: 0.201 Vol.: 2215.7 Time: 1.78m
48 Energy: -268.237378 Log|dE|: -1.483 SCF: 11 Avg|F|: 0.081 Max|F|: 0.195 Vol.: 2215.7 Time: 0.84m
49 Energy: -268.258722 Log|dE|: -1.671 SCF: 4 Avg|F|: 0.082 Max|F|: 0.205 Vol.: 2215.7 Time: 0.31m
50 Energy: -268.108381 Log|dE|: -0.823 SCF: 20 Avg|F|: 0.085 Max|F|: 0.202 Vol.: 2215.7 Time: 1.56m
51 Energy: -268.309051 Log|dE|: -0.698 SCF: 20 Avg|F|: 0.082 Max|F|: 0.206 Vol.: 2215.7 Time: 1.58m
52 Energy: -268.371639 Log|dE|: -1.204 SCF: 12 Avg|F|: 0.082 Max|F|: 0.210 Vol.: 2215.7 Time: 0.94m
53 Energy: -268.283493 Log|dE|: -1.055 SCF: 18 Avg|F|: 0.083 Max|F|: 0.207 Vol.: 2215.7 Time: 1.39m
54 Energy: -268.446572 Log|dE|: -0.788 SCF: 15 Avg|F|: 0.079 Max|F|: 0.198 Vol.: 2215.7 Time: 1.19m
55 Energy: -268.703669 Log|dE|: -0.590 SCF: 23 Avg|F|: 0.085 Max|F|: 0.226 Vol.: 2215.7 Time: 1.80m
56 Energy: -268.247489 Log|dE|: -0.341 SCF: 30 Avg|F|: 0.081 Max|F|: 0.195 Vol.: 2215.7 Time: 2.33m
57 Energy: -268.188313 Log|dE|: -1.228 SCF: 10 Avg|F|: 0.081 Max|F|: 0.197 Vol.: 2215.7 Time: 0.79m
58 Energy: -268.153783 Log|dE|: -1.462 SCF: 11 Avg|F|: 0.081 Max|F|: 0.184 Vol.: 2215.7 Time: 0.85m
59 Energy: -268.133491 Log|dE|: -1.693 SCF: 4 Avg|F|: 0.082 Max|F|: 0.184 Vol.: 2215.7 Time: 0.31m
60 Energy: -268.133107 Log|dE|: -3.416 SCF: 2 Avg|F|: 0.082 Max|F|: 0.186 Vol.: 2215.7 Time: 0.15m
61 Energy: -268.220908 Log|dE|: -1.056 SCF: 18 Avg|F|: 0.082 Max|F|: 0.200 Vol.: 2215.7 Time: 1.38m
62 Energy: -268.057059 Log|dE|: -0.786 SCF: 12 Avg|F|: 0.087 Max|F|: 0.190 Vol.: 2215.7 Time: 0.97m
63 Energy: -268.417844 Log|dE|: -0.443 SCF: 22 Avg|F|: 0.081 Max|F|: 0.224 Vol.: 2215.7 Time: 1.75m
64 Energy: -268.337487 Log|dE|: -1.095 SCF: 11 Avg|F|: 0.082 Max|F|: 0.220 Vol.: 2215.7 Time: 0.87m
65 Energy: -268.381529 Log|dE|: -1.356 SCF: 15 Avg|F|: 0.082 Max|F|: 0.223 Vol.: 2215.7 Time: 1.14m
66 Energy: -268.320035 Log|dE|: -1.211 SCF: 12 Avg|F|: 0.082 Max|F|: 0.213 Vol.: 2215.7 Time: 0.93m
67 Energy: -268.300560 Log|dE|: -1.711 SCF: 4 Avg|F|: 0.083 Max|F|: 0.207 Vol.: 2215.7 Time: 0.31m
68 Energy: -268.321048 Log|dE|: -1.688 SCF: 4 Avg|F|: 0.083 Max|F|: 0.213 Vol.: 2215.7 Time: 0.31m
69 Energy: -268.219967 Log|dE|: -0.995 SCF: 11 Avg|F|: 0.081 Max|F|: 0.188 Vol.: 2215.7 Time: 0.87m
70 Energy: -267.931669 Log|dE|: -0.540 SCF: 20 Avg|F|: 0.090 Max|F|: 0.166 Vol.: 2215.7 Time: 1.59m
71 Energy: -268.287474 Log|dE|: -0.449 SCF: 21 Avg|F|: 0.082 Max|F|: 0.200 Vol.: 2215.7 Time: 1.66m
72 Energy: -268.284415 Log|dE|: -2.514 SCF: 4 Avg|F|: 0.082 Max|F|: 0.200 Vol.: 2215.7 Time: 0.30m
73 Energy: -268.277592 Log|dE|: -2.166 SCF: 4 Avg|F|: 0.082 Max|F|: 0.187 Vol.: 2215.7 Time: 0.31m
74 Energy: -268.274518 Log|dE|: -2.512 SCF: 7 Avg|F|: 0.081 Max|F|: 0.183 Vol.: 2215.7 Time: 0.54m
75 Energy: -268.281873 Log|dE|: -2.133 SCF: 4 Avg|F|: 0.082 Max|F|: 0.188 Vol.: 2215.7 Time: 0.31m
76 Energy: -268.235411 Log|dE|: -1.333 SCF: 15 Avg|F|: 0.081 Max|F|: 0.186 Vol.: 2215.7 Time: 1.15m
77 Energy: -268.238302 Log|dE|: -2.539 SCF: 4 Avg|F|: 0.082 Max|F|: 0.186 Vol.: 2215.7 Time: 0.30m
78 Energy: -268.222327 Log|dE|: -1.797 SCF: 4 Avg|F|: 0.080 Max|F|: 0.185 Vol.: 2215.7 Time: 0.31m
79 Energy: -268.180127 Log|dE|: -1.375 SCF: 16 Avg|F|: 0.085 Max|F|: 0.189 Vol.: 2215.7 Time: 1.22m
80 Energy: -268.271401 Log|dE|: -1.040 SCF: 20 Avg|F|: 0.083 Max|F|: 0.193 Vol.: 2215.7 Time: 1.55m
81 Energy: -268.260469 Log|dE|: -1.961 SCF: 4 Avg|F|: 0.081 Max|F|: 0.181 Vol.: 2215.7 Time: 0.31m
82 Energy: -268.229887 Log|dE|: -1.515 SCF: 12 Avg|F|: 0.082 Max|F|: 0.189 Vol.: 2215.7 Time: 0.95m
83 Energy: -268.256263 Log|dE|: -1.579 SCF: 15 Avg|F|: 0.081 Max|F|: 0.186 Vol.: 2215.7 Time: 1.15m
84 Energy: -268.257172 Log|dE|: -3.041 SCF: 4 Avg|F|: 0.081 Max|F|: 0.187 Vol.: 2215.7 Time: 0.31m
85 Energy: -268.265362 Log|dE|: -2.087 SCF: 4 Avg|F|: 0.082 Max|F|: 0.190 Vol.: 2215.7 Time: 0.31m
86 Energy: -268.165736 Log|dE|: -1.002 SCF: 16 Avg|F|: 0.084 Max|F|: 0.188 Vol.: 2215.7 Time: 1.26m
87 Energy: -268.388885 Log|dE|: -0.651 SCF: 25 Avg|F|: 0.085 Max|F|: 0.195 Vol.: 2215.7 Time: 1.94m
88 Energy: -268.274522 Log|dE|: -0.942 SCF: 15 Avg|F|: 0.084 Max|F|: 0.194 Vol.: 2215.7 Time: 1.20m
89 Energy: -268.306048 Log|dE|: -1.501 SCF: 5 Avg|F|: 0.088 Max|F|: 0.214 Vol.: 2215.7 Time: 0.39m
90 Energy: -268.023725 Log|dE|: -0.549 SCF: 21 Avg|F|: 0.087 Max|F|: 0.182 Vol.: 2215.7 Time: 1.68m
91 Energy: -268.048492 Log|dE|: -1.606 SCF: 4 Avg|F|: 0.087 Max|F|: 0.186 Vol.: 2215.7 Time: 0.31m
92 Energy: -267.974594 Log|dE|: -1.131 SCF: 15 Avg|F|: 0.089 Max|F|: 0.184 Vol.: 2215.7 Time: 1.15m
93 Energy: -268.185362 Log|dE|: -0.676 SCF: 20 Avg|F|: 0.081 Max|F|: 0.178 Vol.: 2215.7 Time: 1.59m
94 Energy: -268.260803 Log|dE|: -1.122 SCF: 17 Avg|F|: 0.081 Max|F|: 0.181 Vol.: 2215.7 Time: 1.31m
95 Energy: -268.306366 Log|dE|: -1.341 SCF: 10 Avg|F|: 0.083 Max|F|: 0.188 Vol.: 2215.7 Time: 0.78m
96 Energy: -268.191572 Log|dE|: -0.940 SCF: 20 Avg|F|: 0.082 Max|F|: 0.181 Vol.: 2215.7 Time: 1.56m
97 Energy: -268.163066 Log|dE|: -1.545 SCF: 11 Avg|F|: 0.081 Max|F|: 0.177 Vol.: 2215.7 Time: 0.84m
98 Energy: -267.975919 Log|dE|: -0.728 SCF: 19 Avg|F|: 0.088 Max|F|: 0.185 Vol.: 2215.7 Time: 1.50m
99 Energy: -268.392059 Log|dE|: -0.381 SCF: 26 Avg|F|: 0.083 Max|F|: 0.197 Vol.: 2215.7 Time: 2.04m
100 Energy: -268.265042 Log|dE|: -0.896 SCF: 22 Avg|F|: 0.082 Max|F|: 0.184 Vol.: 2215.7 Time: 1.71m
101 Energy: -268.107311 Log|dE|: -0.802 SCF: 20 Avg|F|: 0.083 Max|F|: 0.175 Vol.: 2215.7 Time: 1.58m
102 Energy: -268.277815 Log|dE|: -0.768 SCF: 20 Avg|F|: 0.082 Max|F|: 0.183 Vol.: 2215.7 Time: 1.58m
103 Energy: -268.290991 Log|dE|: -1.880 SCF: 4 Avg|F|: 0.083 Max|F|: 0.188 Vol.: 2215.7 Time: 0.31m
104 Energy: -268.075276 Log|dE|: -0.666 SCF: 24 Avg|F|: 0.085 Max|F|: 0.174 Vol.: 2215.7 Time: 1.87m
105 Energy: -268.251566 Log|dE|: -0.754 SCF: 20 Avg|F|: 0.082 Max|F|: 0.180 Vol.: 2215.7 Time: 1.57m
106 Energy: -268.404005 Log|dE|: -0.817 SCF: 20 Avg|F|: 0.084 Max|F|: 0.200 Vol.: 2215.7 Time: 1.57m
107 Energy: -268.037410 Log|dE|: -0.436 SCF: 29 Avg|F|: 0.086 Max|F|: 0.169 Vol.: 2215.7 Time: 2.26m
108 Energy: -268.151849 Log|dE|: -0.941 SCF: 19 Avg|F|: 0.082 Max|F|: 0.175 Vol.: 2215.7 Time: 1.47m
109 Energy: -268.425567 Log|dE|: -0.563 SCF: 20 Avg|F|: 0.082 Max|F|: 0.201 Vol.: 2215.7 Time: 1.59m
110 Energy: -268.289013 Log|dE|: -0.865 SCF: 20 Avg|F|: 0.083 Max|F|: 0.190 Vol.: 2215.7 Time: 1.56m
111 Energy: -268.326931 Log|dE|: -1.421 SCF: 10 Avg|F|: 0.083 Max|F|: 0.192 Vol.: 2215.7 Time: 0.78m
112 Energy: -268.320206 Log|dE|: -2.172 SCF: 4 Avg|F|: 0.081 Max|F|: 0.188 Vol.: 2215.7 Time: 0.31m
113 Energy: -268.128046 Log|dE|: -0.716 SCF: 20 Avg|F|: 0.085 Max|F|: 0.184 Vol.: 2215.7 Time: 1.59m
114 Energy: -268.410125 Log|dE|: -0.550 SCF: 20 Avg|F|: 0.082 Max|F|: 0.199 Vol.: 2215.7 Time: 1.59m
115 Energy: -268.358281 Log|dE|: -1.285 SCF: 12 Avg|F|: 0.083 Max|F|: 0.197 Vol.: 2215.7 Time: 0.94m
116 Energy: -268.356139 Log|dE|: -2.669 SCF: 4 Avg|F|: 0.085 Max|F|: 0.203 Vol.: 2215.7 Time: 0.30m
117 Energy: -268.438906 Log|dE|: -1.082 SCF: 16 Avg|F|: 0.082 Max|F|: 0.201 Vol.: 2215.7 Time: 1.24m
118 Energy: -268.531710 Log|dE|: -1.032 SCF: 18 Avg|F|: 0.084 Max|F|: 0.212 Vol.: 2215.7 Time: 1.39m
119 Energy: -268.329557 Log|dE|: -0.694 SCF: 21 Avg|F|: 0.084 Max|F|: 0.193 Vol.: 2215.7 Time: 1.64m
120 Energy: -268.332690 Log|dE|: -2.504 SCF: 4 Avg|F|: 0.083 Max|F|: 0.190 Vol.: 2215.7 Time: 0.30m
121 Energy: -268.411148 Log|dE|: -1.105 SCF: 15 Avg|F|: 0.082 Max|F|: 0.194 Vol.: 2215.7 Time: 1.15m
122 Energy: -268.478063 Log|dE|: -1.174 SCF: 15 Avg|F|: 0.081 Max|F|: 0.201 Vol.: 2215.7 Time: 1.14m
123 Energy: -268.452747 Log|dE|: -1.597 SCF: 4 Avg|F|: 0.079 Max|F|: 0.189 Vol.: 2215.7 Time: 0.31m
124 Energy: -268.295591 Log|dE|: -0.804 SCF: 19 Avg|F|: 0.083 Max|F|: 0.188 Vol.: 2215.7 Time: 1.50m
125 Energy: -268.654866 Log|dE|: -0.445 SCF: 21 Avg|F|: 0.083 Max|F|: 0.204 Vol.: 2215.7 Time: 1.65m
126 Energy: -268.380190 Log|dE|: -0.561 SCF: 20 Avg|F|: 0.084 Max|F|: 0.203 Vol.: 2215.7 Time: 1.59m
127 Energy: -268.532470 Log|dE|: -0.817 SCF: 18 Avg|F|: 0.084 Max|F|: 0.207 Vol.: 2215.7 Time: 1.41m
128 Energy: -268.486830 Log|dE|: -1.341 SCF: 15 Avg|F|: 0.083 Max|F|: 0.209 Vol.: 2215.7 Time: 1.13m
129 Energy: -268.514358 Log|dE|: -1.560 SCF: 11 Avg|F|: 0.083 Max|F|: 0.207 Vol.: 2215.7 Time: 0.83m
130 Energy: -268.552395 Log|dE|: -1.420 SCF: 12 Avg|F|: 0.084 Max|F|: 0.214 Vol.: 2215.7 Time: 0.91m
131 Energy: -268.379085 Log|dE|: -0.761 SCF: 20 Avg|F|: 0.084 Max|F|: 0.199 Vol.: 2215.7 Time: 1.56m
132 Energy: -268.362811 Log|dE|: -1.789 SCF: 4 Avg|F|: 0.083 Max|F|: 0.189 Vol.: 2215.7 Time: 0.31m
133 Energy: -268.230803 Log|dE|: -0.879 SCF: 19 Avg|F|: 0.081 Max|F|: 0.184 Vol.: 2215.7 Time: 1.48m
134 Energy: -268.222809 Log|dE|: -2.097 SCF: 4 Avg|F|: 0.081 Max|F|: 0.183 Vol.: 2215.7 Time: 0.31m
135 Energy: -268.225880 Log|dE|: -2.513 SCF: 4 Avg|F|: 0.080 Max|F|: 0.183 Vol.: 2215.7 Time: 0.30m
136 Energy: -268.240746 Log|dE|: -1.828 SCF: 15 Avg|F|: 0.086 Max|F|: 0.203 Vol.: 2215.7 Time: 1.15m
137 Energy: -268.229770 Log|dE|: -1.960 SCF: 15 Avg|F|: 0.083 Max|F|: 0.188 Vol.: 2215.7 Time: 1.17m
138 Energy: -268.239500 Log|dE|: -2.012 SCF: 4 Avg|F|: 0.082 Max|F|: 0.189 Vol.: 2215.7 Time: 0.31m
139 Energy: -268.235624 Log|dE|: -2.412 SCF: 4 Avg|F|: 0.084 Max|F|: 0.189 Vol.: 2215.7 Time: 0.31m
140 Energy: -268.254620 Log|dE|: -1.721 SCF: 12 Avg|F|: 0.079 Max|F|: 0.184 Vol.: 2215.7 Time: 0.91m
141 Energy: -268.282701 Log|dE|: -1.552 SCF: 13 Avg|F|: 0.081 Max|F|: 0.199 Vol.: 2215.7 Time: 1.00m
142 Energy: -268.237084 Log|dE|: -1.341 SCF: 19 Avg|F|: 0.082 Max|F|: 0.185 Vol.: 2215.7 Time: 1.46m
143 Energy: -268.255488 Log|dE|: -1.735 SCF: 4 Avg|F|: 0.082 Max|F|: 0.196 Vol.: 2215.7 Time: 0.31m
144 Energy: -268.205202 Log|dE|: -1.299 SCF: 16 Avg|F|: 0.083 Max|F|: 0.187 Vol.: 2215.7 Time: 1.22m
145 Energy: -268.215894 Log|dE|: -1.971 SCF: 4 Avg|F|: 0.083 Max|F|: 0.189 Vol.: 2215.7 Time: 0.31m
146 Energy: -268.190572 Log|dE|: -1.596 SCF: 5 Avg|F|: 0.083 Max|F|: 0.181 Vol.: 2215.7 Time: 0.38m
147 Energy: -268.127271 Log|dE|: -1.199 SCF: 16 Avg|F|: 0.089 Max|F|: 0.193 Vol.: 2215.7 Time: 1.24m
148 Energy: -268.333709 Log|dE|: -0.685 SCF: 20 Avg|F|: 0.082 Max|F|: 0.196 Vol.: 2215.7 Time: 1.58m
149 Energy: -268.287339 Log|dE|: -1.334 SCF: 18 Avg|F|: 0.083 Max|F|: 0.186 Vol.: 2215.7 Time: 1.37m
150 Energy: -268.305707 Log|dE|: -1.736 SCF: 4 Avg|F|: 0.084 Max|F|: 0.195 Vol.: 2215.7 Time: 0.31m
151 Energy: -268.153521 Log|dE|: -0.818 SCF: 21 Avg|F|: 0.084 Max|F|: 0.183 Vol.: 2215.7 Time: 1.63m
152 Energy: -268.168098 Log|dE|: -1.836 SCF: 4 Avg|F|: 0.084 Max|F|: 0.186 Vol.: 2215.7 Time: 0.31m
153 Energy: -268.167679 Log|dE|: -3.378 SCF: 5 Avg|F|: 0.083 Max|F|: 0.182 Vol.: 2215.7 Time: 0.37m
154 Energy: -268.175326 Log|dE|: -2.117 SCF: 9 Avg|F|: 0.081 Max|F|: 0.173 Vol.: 2215.7 Time: 0.69m
155 Energy: -268.187624 Log|dE|: -1.910 SCF: 9 Avg|F|: 0.084 Max|F|: 0.179 Vol.: 2215.7 Time: 0.70m
156 Energy: -268.180122 Log|dE|: -2.125 SCF: 13 Avg|F|: 0.080 Max|F|: 0.174 Vol.: 2215.7 Time: 0.99m
157 Energy: -268.186525 Log|dE|: -2.194 SCF: 4 Avg|F|: 0.081 Max|F|: 0.176 Vol.: 2215.7 Time: 0.31m
158 Energy: -268.101245 Log|dE|: -1.069 SCF: 20 Avg|F|: 0.085 Max|F|: 0.165 Vol.: 2215.7 Time: 1.54m
159 Energy: -268.158078 Log|dE|: -1.245 SCF: 14 Avg|F|: 0.081 Max|F|: 0.168 Vol.: 2215.7 Time: 1.10m
160 Energy: -268.221476 Log|dE|: -1.198 SCF: 11 Avg|F|: 0.080 Max|F|: 0.176 Vol.: 2215.7 Time: 0.87m
161 Energy: -268.205774 Log|dE|: -1.804 SCF: 10 Avg|F|: 0.080 Max|F|: 0.174 Vol.: 2215.7 Time: 0.76m
162 Energy: -268.198794 Log|dE|: -2.156 SCF: 4 Avg|F|: 0.080 Max|F|: 0.173 Vol.: 2215.7 Time: 0.31m
163 Energy: -268.266214 Log|dE|: -1.171 SCF: 12 Avg|F|: 0.081 Max|F|: 0.177 Vol.: 2215.7 Time: 0.94m
164 Energy: -268.166735 Log|dE|: -1.002 SCF: 18 Avg|F|: 0.082 Max|F|: 0.178 Vol.: 2215.7 Time: 1.41m
165 Energy: -268.285382 Log|dE|: -0.926 SCF: 19 Avg|F|: 0.082 Max|F|: 0.181 Vol.: 2215.7 Time: 1.48m
166 Energy: -268.194406 Log|dE|: -1.041 SCF: 16 Avg|F|: 0.083 Max|F|: 0.180 Vol.: 2215.7 Time: 1.25m
167 Energy: -268.359528 Log|dE|: -0.782 SCF: 20 Avg|F|: 0.082 Max|F|: 0.196 Vol.: 2215.7 Time: 1.57m
168 Energy: -268.295575 Log|dE|: -1.194 SCF: 15 Avg|F|: 0.083 Max|F|: 0.194 Vol.: 2215.7 Time: 1.16m
169 Energy: -268.398718 Log|dE|: -0.987 SCF: 18 Avg|F|: 0.082 Max|F|: 0.203 Vol.: 2215.7 Time: 1.39m
170 Energy: -268.364004 Log|dE|: -1.459 SCF: 10 Avg|F|: 0.082 Max|F|: 0.199 Vol.: 2215.7 Time: 0.77m
171 Energy: -268.363252 Log|dE|: -3.124 SCF: 3 Avg|F|: 0.084 Max|F|: 0.202 Vol.: 2215.7 Time: 0.22m
172 Energy: -268.384988 Log|dE|: -1.663 SCF: 10 Avg|F|: 0.086 Max|F|: 0.221 Vol.: 2215.7 Time: 0.78m
173 Energy: -268.371825 Log|dE|: -1.881 SCF: 12 Avg|F|: 0.082 Max|F|: 0.198 Vol.: 2215.7 Time: 0.92m
174 Energy: -268.370810 Log|dE|: -2.993 SCF: 4 Avg|F|: 0.083 Max|F|: 0.189 Vol.: 2215.7 Time: 0.31m
175 Energy: -268.380027 Log|dE|: -2.035 SCF: 4 Avg|F|: 0.083 Max|F|: 0.206 Vol.: 2215.7 Time: 0.31m
176 Energy: -268.373371 Log|dE|: -2.177 SCF: 6 Avg|F|: 0.084 Max|F|: 0.191 Vol.: 2215.7 Time: 0.45m
177 Energy: -268.382461 Log|dE|: -2.041 SCF: 4 Avg|F|: 0.084 Max|F|: 0.194 Vol.: 2215.7 Time: 0.31m
178 Energy: -268.380689 Log|dE|: -2.752 SCF: 4 Avg|F|: 0.084 Max|F|: 0.194 Vol.: 2215.7 Time: 0.30m
179 Energy: -268.367785 Log|dE|: -1.889 SCF: 5 Avg|F|: 0.082 Max|F|: 0.195 Vol.: 2215.7 Time: 0.39m
180 Energy: -268.367672 Log|dE|: -3.946 SCF: 4 Avg|F|: 0.082 Max|F|: 0.205 Vol.: 2215.7 Time: 0.31m
181 Energy: -268.375155 Log|dE|: -2.126 SCF: 5 Avg|F|: 0.082 Max|F|: 0.190 Vol.: 2215.7 Time: 0.38m
182 Energy: -268.383068 Log|dE|: -2.102 SCF: 4 Avg|F|: 0.083 Max|F|: 0.196 Vol.: 2215.7 Time: 0.31m
183 Energy: -268.220105 Log|dE|: -0.788 SCF: 19 Avg|F|: 0.081 Max|F|: 0.195 Vol.: 2215.7 Time: 1.48m
184 Energy: -268.167162 Log|dE|: -1.276 SCF: 14 Avg|F|: 0.082 Max|F|: 0.181 Vol.: 2215.7 Time: 1.07m
185 Energy: -268.210452 Log|dE|: -1.364 SCF: 15 Avg|F|: 0.080 Max|F|: 0.186 Vol.: 2215.7 Time: 1.13m
186 Energy: -268.281417 Log|dE|: -1.149 SCF: 15 Avg|F|: 0.080 Max|F|: 0.179 Vol.: 2215.7 Time: 1.16m
187 Energy: -268.411548 Log|dE|: -0.886 SCF: 18 Avg|F|: 0.082 Max|F|: 0.190 Vol.: 2215.7 Time: 1.40m
188 Energy: -268.173522 Log|dE|: -0.623 SCF: 20 Avg|F|: 0.082 Max|F|: 0.178 Vol.: 2215.7 Time: 1.60m
189 Energy: -268.319946 Log|dE|: -0.834 SCF: 18 Avg|F|: 0.080 Max|F|: 0.182 Vol.: 2215.7 Time: 1.40m
190 Energy: -268.413019 Log|dE|: -1.031 SCF: 15 Avg|F|: 0.081 Max|F|: 0.186 Vol.: 2215.7 Time: 1.16m
191 Energy: -268.313367 Log|dE|: -1.002 SCF: 16 Avg|F|: 0.083 Max|F|: 0.200 Vol.: 2215.7 Time: 1.25m
192 Energy: -268.873972 Log|dE|: -0.251 SCF: 41 Avg|F|: 0.096 Max|F|: 0.231 Vol.: 2215.7 Time: 3.10m
193 Energy: -268.277126 Log|dE|: -0.224 SCF: 43 Avg|F|: 0.080 Max|F|: 0.185 Vol.: 2215.7 Time: 3.28m
194 Energy: -268.191405 Log|dE|: -1.067 SCF: 16 Avg|F|: 0.081 Max|F|: 0.187 Vol.: 2215.7 Time: 1.24m
195 Energy: -268.447883 Log|dE|: -0.591 SCF: 20 Avg|F|: 0.081 Max|F|: 0.197 Vol.: 2215.7 Time: 1.58m
196 Energy: -268.354178 Log|dE|: -1.028 SCF: 15 Avg|F|: 0.083 Max|F|: 0.202 Vol.: 2215.7 Time: 1.18m