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7700 lines
499 KiB
7700 lines
499 KiB
75 |
|
energy: -110.865840892349 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
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75 |
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energy: -110.865900122975 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
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75 |
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|
75 |
|
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|
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|
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|
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|
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|
75 |
|
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|
75 |
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
75 |
|
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|
75 |
|
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|
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|
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|
75 |
|
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|
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|
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|
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|
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|
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|
75 |
|
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|
75 |
|
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|
75 |
|
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|
75 |
|
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|
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|
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|
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|
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|
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|
75 |
|
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|
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|
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|
75 |
|
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|
75 |
|
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|
75 |
|
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|
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|
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|
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|
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|
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|
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|
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|
75 |
|
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|
75 |
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
75 |
|
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|
75 |
|
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|
75 |
|
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|
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|
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|
75 |
|
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|
75 |
|
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|
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|
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|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
75 |
|
energy: -110.893828947895 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
H 3.15001052281796 2.48675448638557 -4.63210397620631 |
|
75 |
|
energy: -110.890669418413 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
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|
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|
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|
75 |
|
energy: -110.889814021471 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
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|
75 |
|
energy: -110.888921361901 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
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|
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|
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|
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|
75 |
|
energy: -110.887987361598 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
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|
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|
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C 1.17516246240655 -1.26018794301383 1.12460313074489 |
|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
75 |
|
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|
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|
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|
75 |
|
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H 3.16476368061623 2.57036197632188 -4.55209843446659 |
|
75 |
|
energy: -110.877912567996 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
Ni 0.07828004258115 0.88176698075741 -1.27292490171584 |
|
P 1.41658897046105 -0.00815423870404 -0.22674609440180 |
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P -1.75370402002944 0.38695531403016 -0.19852647634920 |
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N 1.11997073999923 0.89070035178507 -2.75909987184904 |
|
C 2.11688771598067 1.36763191664985 -3.21479238031500 |
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C 3.20528306453374 1.80084008834109 -3.80444390950997 |
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|
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C -1.73643934516688 -1.42343609476839 -0.02205761932305 |
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C 2.85172723740929 -0.77425339320566 -1.06879598224948 |
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C 1.16496460468105 -1.24684344491312 1.10722563836631 |
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C 2.04422592396696 2.62268720612952 0.35474792689807 |
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C 2.63794905081058 3.66098554471000 1.05056766618675 |
|
C 3.42915010674661 3.38826098546593 2.15346285604396 |
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C 3.62563201948251 2.07639266183811 2.55669058126369 |
|
C 3.03214825495613 1.03698129481532 1.86480812220203 |
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C -5.79356610463662 1.22420362509672 -2.23432026364342 |
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H -5.17652342725500 3.27381946650316 -2.14968099226155 |
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H 1.52672289568962 -1.95960960970165 -2.26348648572550 |
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H 3.33819956208610 -3.07953524513890 -3.50454703299123 |
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C 0.32209234412317 -1.73018554018236 3.31424867448034 |
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C 0.57334320884602 -0.83024709269756 2.29718428015192 |
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H 1.93076772334176 -2.93862428007462 0.03292980900263 |
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H -0.12868091916980 -1.38635527531638 4.23459552846494 |
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C -1.26174690840946 -2.07658275562020 -1.15913057343848 |
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C -2.09499499274339 -2.15846835170847 1.09751995464376 |
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C -1.33853065347459 2.03471210915444 1.97997124322068 |
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C -3.37168657845386 0.75301719359603 2.07756503806357 |
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C -3.66187084581579 1.32155045363103 3.30404499546965 |
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C -1.63482934896360 2.60574745269624 3.20461190934469 |
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H -0.44517611172893 2.32404778808029 1.43780941528181 |
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H 4.15825787759621 1.35325061973152 -3.58701934369225 |
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H 3.16633280753476 2.57817954580469 -4.54448101295823 |
|
75 |
|
energy: -110.876774755991 xtb: 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) |
|
Ni 0.08024427094612 0.88030997583889 -1.27008783828989 |
|
P 1.41497771575524 -0.00714867347512 -0.22890953738001 |
|
P -1.75230087048645 0.38476234738698 -0.19668297223499 |
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N 1.12155635089810 0.89187633675014 -2.75690744217788 |
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C 2.11835491422073 1.37038386158506 -3.21126537312849 |
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C 3.20663630914065 1.80577132901243 -3.79953027379204 |
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H -0.56921926710232 2.03394294791625 -1.90183491699665 |
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C -3.35640013119622 0.64531614208838 -1.03459197146712 |
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C -2.19167612242653 1.08963352859401 1.42248337325409 |
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C -1.73604449502242 -1.42558363427943 -0.02075677851768 |
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C 2.85047996028356 -0.77427535070777 -1.06988803483311 |
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C 2.23102732464868 1.30430346941366 0.75445684312796 |
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C 1.16406330793213 -1.24550160196729 1.10581770386264 |
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C 2.04316351219274 2.62364545972164 0.35287949503565 |
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C 2.63702909124270 3.66182348883229 1.04877405332241 |
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C 3.42859346061043 3.38893750703839 2.15135772444828 |
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C 3.62530705962588 2.07698351868867 2.55418868716394 |
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C 3.03165096172695 1.03769919423120 1.86224563663885 |
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H 3.18634489391197 0.01653532424719 2.18323642540910 |
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H 2.48189467022388 4.68229152170525 0.73032030983572 |
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H 3.89417555723984 4.19615973742794 2.69785870871670 |
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C 3.57373060117103 -2.34628539689413 -2.74828490295612 |
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C 2.55979809734218 -1.72558371015173 -2.04589305342032 |
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H 1.52551876494858 -1.95953203465318 -2.26471231351834 |
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H 5.69041671558501 -2.49163095531779 -3.04415945671998 |
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H 3.33697654182036 -3.08128169150514 -3.50412762067127 |
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C 1.47536951888857 -2.59063178695704 0.94909652223569 |
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C 1.21909695627136 -3.49190114380949 1.96703994192876 |
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C 0.64633593374008 -3.06497322808563 3.15230736240645 |
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C 0.57351087324393 -0.82840451515219 2.29613616207207 |
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H -0.12759674051841 -1.38366996491308 4.23413644853449 |
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C -2.09490482834913 -2.16083305047144 1.09851284906891 |
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H 3.16709542772868 2.58322614727192 -4.53941332023278
|
|
|