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Rep:Mod:mwc14 y3c LS Theory Data

From ChemWiki
Time ANALYTICAL ERROR ENERGY
0 1 0.00E+00 5.00E-01
0.1 0.995004 4.17E-06 5.00E-01
0.2 0.980067 1.66E-05 5.00E-01
0.3 0.955336 3.70E-05 5.00E-01
0.4 0.921061 6.50E-05 5.00E-01
0.5 0.877583 1.00E-04 5.00E-01
0.6 0.825336 1.41E-04 5.00E-01
0.7 0.764842 1.88E-04 4.99E-01
0.8 0.696707 2.39E-04 4.99E-01
0.9 0.62161 2.94E-04 4.99E-01
1 0.540302 3.51E-04 4.99E-01
1.1 0.453596 4.09E-04 4.99E-01
1.2 0.362358 4.67E-04 4.99E-01
1.3 0.267499 5.23E-04 4.99E-01
1.4 0.169967 5.76E-04 4.99E-01
1.5 0.070737 6.24E-04 4.99E-01
1.6 -0.0292 6.67E-04 4.99E-01
1.7 -0.128844 7.03E-04 4.99E-01
1.8 -0.227202 7.31E-04 4.99E-01
1.9 -0.32329 7.50E-04 4.99E-01
2 -0.416147 7.58E-04 4.99E-01
2.1 -0.504846 7.56E-04 4.99E-01
2.2 -0.588501 7.42E-04 4.99E-01
2.3 -0.666276 7.15E-04 4.99E-01
2.4 -0.737394 6.76E-04 4.99E-01
2.5 -0.801144 6.24E-04 5.00E-01
2.6 -0.856889 5.59E-04 5.00E-01
2.7 -0.904072 4.81E-04 5.00E-01
2.8 -0.942222 3.91E-04 5.00E-01
2.9 -0.970958 2.89E-04 5.00E-01
3 -0.989992 1.76E-04 5.00E-01
3.1 -0.999135 5.29E-05 5.00E-01
3.2 -0.998295 7.88E-05 5.00E-01
3.3 -0.98748 2.18E-04 5.00E-01
3.4 -0.966798 3.63E-04 5.00E-01
3.5 -0.936457 5.13E-04 5.00E-01
3.6 -0.896758 6.66E-04 5.00E-01
3.7 -0.8481 8.19E-04 5.00E-01
3.8 -0.790968 9.71E-04 5.00E-01
3.9 -0.725932 1.12E-03 4.99E-01
4 -0.653644 1.26E-03 4.99E-01
4.1 -0.574824 1.40E-03 4.99E-01
4.2 -0.490261 1.53E-03 4.99E-01
4.3 -0.400799 1.64E-03 4.99E-01
4.4 -0.307333 1.75E-03 4.99E-01
4.5 -0.210796 1.84E-03 4.99E-01
4.6 -0.112153 1.91E-03 4.99E-01
4.7 -0.012389 1.96E-03 4.99E-01
4.8 0.087499 1.99E-03 4.99E-01
4.9 0.186512 2.01E-03 4.99E-01
5 0.283662 2.00E-03 4.99E-01
5.1 0.377978 1.97E-03 4.99E-01
5.2 0.468517 1.92E-03 4.99E-01
5.3 0.554374 1.84E-03 4.99E-01
5.4 0.634693 1.74E-03 4.99E-01
5.5 0.70867 1.62E-03 4.99E-01
5.6 0.775566 1.47E-03 5.00E-01
5.7 0.834713 1.31E-03 5.00E-01
5.8 0.88552 1.12E-03 5.00E-01
5.9 0.927478 9.17E-04 5.00E-01
6 0.96017 6.96E-04 5.00E-01
6.1 0.983268 4.60E-04 5.00E-01
6.2 0.996542 2.12E-04 5.00E-01
6.3 0.999859 4.76E-05 5.00E-01
6.4 0.993185 3.15E-04 5.00E-01
6.5 0.976588 5.87E-04 5.00E-01
6.6 0.950233 8.61E-04 5.00E-01
6.7 0.914383 1.14E-03 5.00E-01
6.8 0.869397 1.41E-03 5.00E-01
6.9 0.815725 1.67E-03 5.00E-01
7 0.753902 1.92E-03 4.99E-01
7.1 0.684547 2.16E-03 4.99E-01
7.2 0.608351 2.39E-03 4.99E-01
7.3 0.526078 2.59E-03 4.99E-01
7.4 0.438547 2.78E-03 4.99E-01
7.5 0.346635 2.94E-03 4.99E-01
7.6 0.25126 3.07E-03 4.99E-01
7.7 0.153374 3.17E-03 4.99E-01
7.8 0.053955 3.25E-03 4.99E-01
7.9 -0.046002 3.29E-03 4.99E-01
8 -0.1455 3.30E-03 4.99E-01
8.1 -0.243544 3.28E-03 4.99E-01
8.2 -0.339155 3.22E-03 4.99E-01
8.3 -0.431377 3.12E-03 4.99E-01
8.4 -0.519289 2.99E-03 4.99E-01
8.5 -0.602012 2.83E-03 4.99E-01
8.6 -0.67872 2.63E-03 4.99E-01
8.7 -0.748647 2.40E-03 4.99E-01
8.8 -0.811093 2.14E-03 5.00E-01
8.9 -0.865435 1.85E-03 5.00E-01
9 -0.91113 1.54E-03 5.00E-01
9.1 -0.947722 1.20E-03 5.00E-01
9.2 -0.974844 8.48E-04 5.00E-01
9.3 -0.992225 4.75E-04 5.00E-01
9.4 -0.999693 8.95E-05 5.00E-01
9.5 -0.997172 3.06E-04 5.00E-01
9.6 -0.984688 7.06E-04 5.00E-01
9.7 -0.962365 1.11E-03 5.00E-01
9.8 -0.930426 1.51E-03 5.00E-01
9.9 -0.889191 1.90E-03 5.00E-01
10 -0.839072 2.28E-03 5.00E-01
10.1 -0.780568 2.64E-03 5.00E-01
10.2 -0.714266 2.98E-03 4.99E-01
10.3 -0.640826 3.30E-03 4.99E-01
10.4 -0.560984 3.60E-03 4.99E-01
10.5 -0.475537 3.86E-03 4.99E-01
10.6 -0.385338 4.08E-03 4.99E-01
10.7 -0.291289 4.27E-03 4.99E-01
10.8 -0.19433 4.42E-03 4.99E-01
10.9 -0.095429 4.53E-03 4.99E-01
11 0.004426 4.59E-03 4.99E-01
11.1 0.104236 4.60E-03 4.99E-01
11.2 0.203005 4.57E-03 4.99E-01
11.3 0.299745 4.49E-03 4.99E-01
11.4 0.393491 4.37E-03 4.99E-01
11.5 0.483305 4.19E-03 4.99E-01
11.6 0.56829 3.97E-03 4.99E-01
11.7 0.647596 3.71E-03 4.99E-01
11.8 0.720432 3.40E-03 4.99E-01
11.9 0.78607 3.06E-03 5.00E-01
12 0.843854 2.68E-03 5.00E-01
12.1 0.893206 2.26E-03 5.00E-01
12.2 0.933634 1.81E-03 5.00E-01
12.3 0.964733 1.34E-03 5.00E-01
12.4 0.986192 8.43E-04 5.00E-01
12.5 0.997798 3.32E-04 5.00E-01
12.6 0.999435 1.91E-04 5.00E-01
12.7 0.991085 7.20E-04 5.00E-01
12.8 0.972833 1.25E-03 5.00E-01
12.9 0.94486 1.78E-03 5.00E-01
13 0.907447 2.29E-03 5.00E-01
13.1 0.860967 2.79E-03 5.00E-01
13.2 0.805884 3.27E-03 5.00E-01
13.3 0.742749 3.73E-03 4.99E-01
13.4 0.672193 4.15E-03 4.99E-01
13.5 0.594921 4.54E-03 4.99E-01
13.6 0.511704 4.88E-03 4.99E-01
13.7 0.423375 5.18E-03 4.99E-01
13.8 0.330815 5.44E-03 4.99E-01
13.9 0.23495 5.64E-03 4.99E-01
14 0.136737 5.79E-03 4.99E-01
14.1 0.037158 5.88E-03 4.99E-01
14.2 -0.062792 5.91E-03 4.99E-01