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Copy pathdis_H2.dat
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dis_H2.dat
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tst=0 info=0.0,0.854 nuc=1.170752212 Ehf=-1.000864921 0,0=-1.449971999 1,1=-0.195728629 0,0,0,0=0.728326864 0,1,0,1=0.167107758 0,1,1,0=0.716776887 1,1,1,1=0.756694954
tst=1 info=0.0,1.043 nuc=0.958659420 Ehf=-1.089839454 0,0=-1.379437251 1,1=-0.322168132 0,0,0,0=0.710375628 0,1,0,1=0.171674200 0,1,1,0=0.698311967 1,1,1,1=0.736188089
tst=2 info=0.0,1.232 nuc=0.811625767 Ehf=-1.122253491 0,0=-1.312708543 1,1=-0.416212474 0,0,0,0=0.691537829 0,1,0,1=0.176713935 0,1,1,0=0.680022793 1,1,1,1=0.716189858
tst=3 info=0.0,1.421 nuc=0.703696809 Ehf=-1.124582855 0,0=-1.250342264 1,1=-0.486773394 0,0,0,0=0.672404865 0,1,0,1=0.182172938 0,1,1,0=0.662296369 1,1,1,1=0.696975685
tst=4 info=0.0,1.610 nuc=0.621103286 Ehf=-1.110311354 0,0=-1.192428521 1,1=-0.539877020 0,0,0,0=0.653442403 0,1,0,1=0.187991401 0,1,1,0=0.645373894 1,1,1,1=0.678699688
tst=5 info=0.0,1.799 nuc=0.555861345 Ehf=-1.086815603 0,0=-1.138845010 1,1=-0.579796441 0,0,0,0=0.635013072 0,1,0,1=0.194104329 0,1,1,0=0.629397039 1,1,1,1=0.661433180
tst=6 info=0.0,1.988 nuc=0.503022814 Ehf=-1.058343512 0,0=-1.089381182 1,1=-0.609679846 0,0,0,0=0.617396039 0,1,0,1=0.200443221 0,1,1,0=0.614438038 1,1,1,1=0.645191133
tst=7 info=0.0,2.177 nuc=0.459357639 Ehf=-1.027436794 0,0=-1.043797387 1,1=-0.631876202 0,0,0,0=0.600800340 0,1,0,1=0.206937307 0,1,1,0=0.600521555 1,1,1,1=0.629956431
tst=8 info=0.0,2.366 nuc=0.422667732 Ehf=-0.995671862 0,0=-1.001856088 1,1=-0.648139832 0,0,0,0=0.585372582 0,1,0,1=0.213515137 0,1,1,0=0.587640137 1,1,1,1=0.615697398
tst=9 info=0.0,2.555 nuc=0.391405325 Ehf=-0.964062575 0,0=-0.963334929 1,1=-0.659788031 0,0,0,0=0.571201958 0,1,0,1=0.220106879 0,1,1,0=0.575764547 1,1,1,1=0.602376930
tst=10 info=0.0,2.744 nuc=0.364449036 Ehf=-0.933280747 0,0=-0.928027599 1,1=-0.667822470 0,0,0,0=0.558325415 0,1,0,1=0.226646949 0,1,1,0=0.564850633 1,1,1,1=0.589955620
tst=11 info=0.0,2.933 nuc=0.340966495 Ehf=-0.903777746 0,0=-0.895739302 1,1=-0.673016205 0,0,0,0=0.546734363 0,1,0,1=0.233076386 0,1,1,0=0.554844188 1,1,1,1=0.578392130
tst=12 info=0.0,3.122 nuc=0.320326877 Ehf=-0.875852966 0,0=-0.866281385 1,1=-0.675973823 0,0,0,0=0.536382926 0,1,0,1=0.239344573 0,1,1,0=0.545684655 1,1,1,1=0.567643077
tst=13 info=0.0,3.311 nuc=0.302043379 Ehf=-0.849694434 0,0=-0.839467384 1,1=-0.677173020 0,0,0,0=0.527196956 0,1,0,1=0.245410181 0,1,1,0=0.537308134 1,1,1,1=0.557663373
tst=14 info=0.0,3.500 nuc=0.285734341 Ehf=-0.825405271 0,0=-0.815111245 1,1=-0.676993923 0,0,0,0=0.519082879 0,1,0,1=0.251241391 0,1,1,0=0.529649825 1,1,1,1=0.548407077
tst=15 info=0.0,3.689 nuc=0.271096311 Ehf=-0.803023118 0,0=-0.793027559 1,1=-0.675740255 0,0,0,0=0.511935688 0,1,0,1=0.256815557 0,1,1,0=0.522645972 1,1,1,1=0.539828447
tst=16 info=0.0,3.878 nuc=0.257884990 Ehf=-0.782535461 0,0=-0.773033089 1,1=-0.673655187 0,0,0,0=0.505645726 0,1,0,1=0.262118439 0,1,1,0=0.516235333 1,1,1,1=0.531882885
tst=17 info=0.0,4.067 nuc=0.245901487 Ehf=-0.763892056 0,0=-0.754948839 1,1=-0.670933585 0,0,0,0=0.500104136 0,1,0,1=0.267143193 0,1,1,0=0.510360201 1,1,1,1=0.524527584
tst=18 info=0.0,4.256 nuc=0.234982238 Ehf=-0.747014891 0,0=-0.738602073 1,1=-0.667731764 0,0,0,0=0.495207017 0,1,0,1=0.271889212 0,1,1,0=0.504967050 1,1,1,1=0.517721845
tst=19 info=0.0,4.445 nuc=0.224991497 Ehf=-0.731806148 0,0=-0.723828014 1,1=-0.664175311 0,0,0,0=0.490858383 0,1,0,1=0.276360922 0,1,1,0=0.500006867 1,1,1,1=0.511427121
tst=20 info=0.0,4.634 nuc=0.215815661 Ehf=-0.718154655 0,0=-0.710471173 1,1=-0.660365306 0,0,0,0=0.486972031 0,1,0,1=0.280566624 0,1,1,0=0.495435229 1,1,1,1=0.505606903
tst=21 info=0.0,4.823 nuc=0.207358934 Ehf=-0.705941220 0,0=-0.698386314 1,1=-0.656383224 0,0,0,0=0.483472473 0,1,0,1=0.284517428 0,1,1,0=0.491212206 1,1,1,1=0.500226547
tst=22 info=0.0,5.012 nuc=0.199539970 Ehf=-0.695043079 0,0=-0.687439069 1,1=-0.652294763 0,0,0,0=0.480295088 0,1,0,1=0.288226316 0,1,1,0=0.487302133 1,1,1,1=0.495253114
tst=23 info=0.0,5.200 nuc=0.192289244 Ehf=-0.685337596 0,0=-0.677506259 1,1=-0.648152817 0,0,0,0=0.477385678 0,1,0,1=0.291707363 0,1,1,0=0.483673301 1,1,1,1=0.490655261
tst=24 info=0.0,5.389 nuc=0.185546985 Ehf=-0.676705241 0,0=-0.668475914 1,1=-0.643999812 0,0,0,0=0.474699602 0,1,0,1=0.294975110 0,1,1,0=0.480297616 1,1,1,1=0.486403208
tst=25 info=0.0,5.578 nuc=0.179261518 Ehf=-0.669031889 0,0=-0.660247035 1,1=-0.639869553 0,0,0,0=0.472200663 0,1,0,1=0.298044087 0,1,1,0=0.477150231 1,1,1,1=0.482468742
tst=26 info=0.0,5.767 nuc=0.173387942 Ehf=-0.662210479 0,0=-0.652729156 1,1=-0.635788711 0,0,0,0=0.469859891 0,1,0,1=0.300928463 0,1,1,0=0.474209196 1,1,1,1=0.478825262
tst=27 info=0.0,5.956 nuc=0.167887056 Ehf=-0.656142088 0,0=-0.645841736 1,1=-0.631778037 0,0,0,0=0.467654329 0,1,0,1=0.303641807 0,1,1,0=0.471455115 1,1,1,1=0.475447835
tst=28 info=0.0,6.145 nuc=0.162724477 Ehf=-0.650736504 0,0=-0.639513443 1,1=-0.627853363 0,0,0,0=0.465565904 0,1,0,1=0.306196936 0,1,1,0=0.468870842 1,1,1,1=0.472313237
tst=29 info=0.0,6.334 nuc=0.157869928 Ehf=-0.645912393 0,0=-0.633681374 1,1=-0.624026441 0,0,0,0=0.463580427 0,1,0,1=0.308605835 0,1,1,0=0.466441196 1,1,1,1=0.469399969
tst=30 info=0.0,6.523 nuc=0.153296640 Ehf=-0.641597128 0,0=-0.628290256 1,1=-0.620305656 0,0,0,0=0.461686743 0,1,0,1=0.310879622 0,1,1,0=0.464152711 1,1,1,1=0.466688252
tst=31 info=0.0,6.712 nuc=0.148980856 Ehf=-0.637726393 0,0=-0.623291641 1,1=-0.616696624 0,0,0,0=0.459876034 0,1,0,1=0.313028554 0,1,1,0=0.461993418 1,1,1,1=0.464159984
tst=32 info=0.0,6.901 nuc=0.144901424 Ehf=-0.634243615 0,0=-0.618643145 1,1=-0.613202707 0,0,0,0=0.458141252 0,1,0,1=0.315062052 0,1,1,0=0.459952654 1,1,1,1=0.461798675
tst=33 info=0.0,7.090 nuc=0.141039446 Ehf=-0.631099309 0,0=-0.614307722 1,1=-0.609825454 0,0,0,0=0.456476689 0,1,0,1=0.316988743 0,1,1,0=0.458020892 1,1,1,1=0.459589358
tst=34 info=0.0,7.279 nuc=0.137377985 Ehf=-0.628250371 0,0=-0.610252998 1,1=-0.606564966 0,0,0,0=0.454877639 0,1,0,1=0.318816516 0,1,1,0=0.456189599 1,1,1,1=0.457518490
tst=35 info=0.0,7.468 nuc=0.133901822 Ehf=-0.625659383 0,0=-0.606450675 1,1=-0.603420213 0,0,0,0=0.453340145 0,1,0,1=0.320552572 0,1,1,0=0.454451111 1,1,1,1=0.455573841
tst=36 info=0.0,7.657 nuc=0.130597236 Ehf=-0.623293934 0,0=-0.602875992 1,1=-0.600389289 0,0,0,0=0.451860814 0,1,0,1=0.322203482 0,1,1,0=0.452798530 1,1,1,1=0.453744381
tst=37 info=0.0,7.846 nuc=0.127451830 Ehf=-0.621125996 0,0=-0.599507250 1,1=-0.597469632 0,0,0,0=0.450436673 0,1,0,1=0.323775247 0,1,1,0=0.451225623 1,1,1,1=0.452020174
tst=38 info=0.0,8.035 nuc=0.124454374 Ehf=-0.619131353 0,0=-0.596325400 1,1=-0.594658196 0,0,0,0=0.449065073 0,1,0,1=0.325273341 0,1,1,0=0.449726753 1,1,1,1=0.450392270
tst=39 info=0.0,8.224 nuc=0.121594669 Ehf=-0.617289093 0,0=-0.593313686 1,1=-0.591951592 0,0,0,0=0.447743610 0,1,0,1=0.326702767 0,1,1,0=0.448296802 1,1,1,1=0.448852610
tst=40 info=0.0,8.413 nuc=0.118863432 Ehf=-0.615581155 0,0=-0.590457331 1,1=-0.589346203 0,0,0,0=0.446470074 0,1,0,1=0.328068100 0,1,1,0=0.446931115 1,1,1,1=0.447393932
tst=41 info=0.0,8.602 nuc=0.116252197 Ehf=-0.613991942 0,0=-0.587743274 1,1=-0.586838277 0,0,0,0=0.445242410 0,1,0,1=0.329373527 0,1,1,0=0.445625451 1,1,1,1=0.446009692
tst=42 info=0.0,8.791 nuc=0.113753224 Ehf=-0.612507970 0,0=-0.585159939 1,1=-0.584423991 0,0,0,0=0.444058683 0,1,0,1=0.330622887 0,1,1,0=0.444375934 1,1,1,1=0.444693990
tst=43 info=0.0,8.980 nuc=0.111359428 Ehf=-0.611117582 0,0=-0.582697038 1,1=-0.582099512 0,0,0,0=0.442917065 0,1,0,1=0.331819702 0,1,1,0=0.443179015 1,1,1,1=0.443441503
tst=44 info=0.0,9.169 nuc=0.109064303 Ehf=-0.609810686 0,0=-0.580345402 1,1=-0.579861041 0,0,0,0=0.441815813 0,1,0,1=0.332967210 0,1,1,0=0.442031439 1,1,1,1=0.442247422
tst=45 info=0.0,9.358 nuc=0.106861874 Ehf=-0.608578538 0,0=-0.578096836 1,1=-0.577704840 0,0,0,0=0.440753261 0,1,0,1=0.334068389 0,1,1,0=0.440930215 1,1,1,1=0.441107406
tst=46 info=0.0,9.547 nuc=0.104746635 Ehf=-0.607413550 0,0=-0.575943996 1,1=-0.575627263 0,0,0,0=0.439727808 0,1,0,1=0.335125985 0,1,1,0=0.439872589 1,1,1,1=0.440017526
tst=47 info=0.0,9.736 nuc=0.102713509 Ehf=-0.606309131 0,0=-0.573880279 1,1=-0.573624768 0,0,0,0=0.438737918 0,1,0,1=0.336142533 0,1,1,0=0.438856022 1,1,1,1=0.438974229
tst=48 info=0.0,9.925 nuc=0.100757807 Ehf=-0.605259545 0,0=-0.571899730 1,1=-0.571693937 0,0,0,0=0.437782109 0,1,0,1=0.337120374 0,1,1,0=0.437878168 1,1,1,1=0.437974295
tst=49 info=0.0,10.114 nuc=0.098875187 Ehf=-0.604259791 0,0=-0.569996966 1,1=-0.569831478 0,0,0,0=0.436858955 0,1,0,1=0.338061678 0,1,1,0=0.436936857 1,1,1,1=0.437014803
orbs: 2, constants: 5