  105
MD iter: 0
    O     -0.13258839     -1.27246361     -0.71277884      6.66593775      6.97653255     -5.29192607      0.17481821
    O      2.11813506     -1.18818895      1.21752418      6.66821377     -3.46164583     -0.34954532     -2.46134696
    O     -3.89975795      1.17574587     -0.69960695      6.67235507     -0.63230088      3.86494681      4.18467307
    O      1.96907952      0.69500455     -0.98518222      6.68512705      5.70088649     -7.19863115     -5.06451861
    O     -1.52287828      7.34242992      7.09748614      6.65410619      0.85488526      7.58102234     -4.12403627
    O      0.88070770      3.08204146      2.52385799      6.67594098      7.25278814     -2.78118907      3.30960388
    O     -2.73285311     -1.06286114      4.08025727      6.64555657      2.49845093      6.59041420     -5.13497498
    O     -6.03952661     -0.11660714      7.25134854      6.66563757     -6.67686313      5.91426746     -2.09244142
    O      1.82192292      0.47213513      3.45118915      6.65824501     -0.89181514      6.65405956      0.61492674
    O     -2.67322629      4.57642586      6.67941915      6.68244583      7.98466040      3.20893734      0.35485956
    O     -3.54272826      9.37224166     -1.34264486      6.68372198     -0.57823553     -0.50499851      9.15924105
    O     -5.57722497      5.27378054     -0.49442885      6.65156062      5.30006084      2.30658943     -4.40229802
    O     -2.02372335      2.18026181      2.85670838      6.67265918     -1.22621375     -9.08833316      0.40351317
    O     -3.98661964     -1.21847489     -2.29931074      6.66042418     -1.58000708      1.77060287      3.11113517
    O     -4.70321744      1.87407088      1.99197996      6.67678488      1.03480078      0.18275166      3.52633635
    O     -1.62308518      8.59065539     -3.30716421      6.67015089     -0.68348399     -2.61390745      1.24156300
    O     -5.51363508      7.29359576      1.80994162      6.64967132     -0.33477139     -9.49276829      1.97325864
    O      2.61054220      5.36971979     -1.16697293      6.65614660     -1.41508715      0.54168078      3.04923155
    O     -5.08059357      6.07582732      7.24948856      6.65449956     -2.60378417      1.75092516     -0.24436170
    O     -0.60780949      6.88303432      4.41542863      6.65025398      1.21559237     -0.01589403      3.55743953
    O     -1.66586554      8.33417343      2.05465068      6.66069913     -1.31321009      2.14834841      6.62498262
    O     -1.13674524      3.42208862     -2.25118975      6.65462392     -2.78111460     -3.09207717     -0.97126909
    O     -4.89397045      0.62110781      4.66990067      6.67378677      1.64532757      0.72427546      0.79087908
    O     -0.41071116      3.66232370      5.05077731      6.67155517      1.78942500     -3.18825996     -2.58360432
    O     -2.12484641      5.04586118      2.82084061      6.67732331      3.26819766      8.23843265      1.74287870
    O     -3.45894133      1.85099271      6.83003142      6.66736538      2.29834806      3.23482994     -5.10409906
    O     -1.21802089      1.21665570      0.25705178      6.69032502     -3.19712858      2.34848194     -2.15230494
    O     -4.43449959      5.32157972      4.48321031      6.67545393      1.34063192     -4.61985956     -0.38863477
    O     -5.99940086      4.31615539      2.26357200      6.66361504     -0.85831155      5.52115672     -1.41387383
    O     -4.03082973      3.67300566     -2.20254700      6.67308104     -5.94069856     -1.43993699      3.58949648
    O     -3.00671083      0.63577283     11.10740426      6.64691936     -4.64773429     -0.78349725      0.18794390
    O     -0.59947808      0.75298588      4.96268730      6.67507233     -9.41669474     -0.01861997     -0.59242107
    O     -3.11125203      6.81574036     -0.02534351      6.68310095     -3.73520340      3.11511704     -7.67930423
    O     -2.18837042      6.04999315     -1.92657151      6.65352353      2.77407717     -3.91440423     -4.84098197
    O     -1.37846324      5.38950421      0.05810478      6.64633422     -2.80370321     -3.18213297      2.29982354
    H      0.45203506     -1.57608291     -0.00107360      0.66916654    -21.87935074     15.73316620     18.77391023
    H     -0.61212322     -0.50296659     -0.35167083      0.66228821      2.36822991    -30.61105978      4.26638440
    H      2.35911755     -0.54271541      0.53146387      0.67024718    -22.08436349     20.20124641    -12.11487386
    H      2.90755547     -1.74155128      1.37460747      0.65782502     12.58023437     13.78661462     17.30929246
    H     -4.01716971      0.35630742     -1.21803675      0.65513337    -17.08273928      8.32675216     -1.84883840
    H     -3.99054970      1.91624928     -1.32367198      0.66368858     -3.97226254     24.74311251      9.78557463
    H      1.24130562      0.07653154     -1.17852738      0.66250091     -9.85437996      3.45513429     -2.76005519
    H      2.67496318      0.49691350     -1.63963287      0.64792067      1.68446078      8.96997966     13.32989323
    H     -1.75463615      6.42939459      7.32030488      0.67110913     -0.49748494      4.44101976    -11.97968114
    H     -0.98135361      7.69946060      7.82383489      0.65836610    -10.11740863      6.18035403     32.44575244
    H      0.40422902      3.48221312      3.27192676      0.65823173     -1.18565695     -4.41075510    -15.12403769
    H      1.20844002      2.22471611      2.84886191      0.66729148      9.12752828     -2.05304643     33.05433814
    H     -2.07970763     -0.39485827      3.83459064      0.68090919     36.89668269    -14.55935465    -38.31679919
    H     -2.44570680     -1.38915483      4.95102326      0.67061987    -12.19384192    -16.05316862     -2.28031986
    H     -5.20750439     -0.33586700      7.70491671      0.67195738      2.46022191    -18.76049941     -3.57761737
    H     -5.80520660      0.14035697      6.34409545      0.66548796     14.84414246      4.53230199     19.31381304
    H      2.71020151      0.46643875      3.82441987      0.67788835     -6.57447831    -12.12257660      6.66391529
    H      1.84067061     -0.14863236      2.69167903      0.65590481     -2.20863220     12.93639072    -24.01725995
    H     -2.87387818      3.64668647      6.90378173      0.65663892      1.00519551    -20.56280180     22.36302712
    H     -3.21164468      4.77028575      5.89188914      0.66623777     19.68291981    -21.69150597     22.16082938
    H     -3.52318667      8.45073845     -1.02113656      0.65884758     26.48351914     -2.29792096      9.14045736
    H     -3.38854161      9.91709418     -0.54136630      0.65635186     18.91131643      1.10337540    -13.20155511
    H     -4.90620913      5.96674828     -0.39971608      0.67265091     17.38928934     -2.79256040     23.18060701
    H     -5.77828949      4.96633986      0.40299933      0.67875497      1.03292049    -14.96765028      8.94135605
    H     -1.60280730      1.79555167      3.64489926      0.66319791     -4.53807605    -19.04656454      1.75037455
    H     -1.92981438      3.15070155      2.93077653      0.65748910      4.10074741    -32.32702244     -4.66717579
    H     -3.11161949     -1.53084196     -2.58344982      0.67278912      8.15090424    -11.23892887    -14.31663851
    H     -4.56676776     -1.99322851     -2.36127811      0.67603133     26.16419690     -8.64117113      6.28072858
    H     -4.61436261      1.54399074      1.07779829      0.65879337      9.48497323     -2.71383346      2.01533453
    H     -3.78559032      1.96234630      2.31808543      0.66207160      2.50029416     25.69699010      7.17360155
    H     -2.22840604      9.03609369     -2.68685845      0.66754472    -29.20040981     14.42391595      2.82209223
    H     -1.62521378      7.66046218     -3.02671801      0.66002722    -22.09280915     17.20088077     -8.17204574
    H     -4.68304047      7.34046811      1.31886103      0.66741140     13.20804195    -21.75410471     28.67698567
    H     -5.61834299      6.37168557      2.08291236      0.67458583    -13.54298057      8.01366855     13.93960362
    H      2.33654536      6.26019131     -0.92433484      0.67922784    -30.40709043      4.03864762     -0.78422733
    H      3.39814823      5.47919762     -1.73114245      0.65715156     12.51470983      6.59455991     19.69719882
    H     -4.27017105      5.60193002      7.49312643      0.67065076    -23.82490201    -17.34099579     -8.55360648
    H     -5.11030938      6.01998277      6.28055404      0.66284496      3.86606945      3.20757854    -17.44749574
    H      0.27455067      6.53850100      4.58944149      0.67707850     -1.47843509    -25.31943864     10.02318076
    H     -0.97517406      7.13963592      5.28155571      0.65775534    -17.46392949    -10.58570777     32.14502013
    H     -2.07636670      7.64403784      1.51145570      0.67398075      3.09587332      1.63494058     -1.29873942
    H     -1.32065698      7.90530416      2.85339645      0.66852899    -11.82719959      5.65365561    -11.05541775
    H     -1.98830346      2.97454927     -2.15171832      0.66800511    -15.14122055     37.85080900     10.54528935
    H     -1.35394579      4.37077632     -2.30570414      0.66125943    -26.92886129      2.46088194    -15.30360942
    H     -4.23380962     -0.06724048      4.44564565      0.66218002     -3.69365857     15.01025296     -1.46136173
    H     -5.11834138      1.04490018      3.82617528      0.66683741     -7.42883716    -10.33953329    -10.86601382
    H     -1.09441604      4.09753085      5.58820844      0.67151888     10.95856901     24.89522475     19.52681240
    H     -0.44667769      2.71989818      5.28105432      0.67238401     18.83271853     -6.11223007    -12.41238996
    H     -1.49462293      5.56894075      3.35068381      0.66410481     -4.47975775     -6.48718407      0.97805320
    H     -1.91438158      5.22205143      1.88299162      0.65889210      4.41093956     -6.43738408    -10.31707548
    H     -3.48521569      1.12799709      7.47166677      0.67294605     13.77180764    -10.00941914    -18.95889163
    H     -3.97108270      1.54526245      6.05941910      0.66723948     -9.95690891     -7.78438615     27.35812846
    H     -2.11456042      1.19909880     -0.13358188      0.66697000    -11.74321624    -25.91403372     23.35447504
    H     -1.35788062      1.46563784      1.18937611      0.66882281      4.02231586      0.41047056      4.82219141
    H     -5.13825864      4.93651765      3.93461379      0.67083797      5.25169186      2.16221893      8.88189355
    H     -3.67307526      5.40796983      3.87987891      0.66198058     15.09106192     -4.92397719     -6.88511269
    H     -5.50338150      3.47405644      2.14345249      0.65223859      9.58110753     -2.16778864     -7.10836207
    H     -6.92579792      4.06746272      2.35784894      0.67897927     -0.00871719     -8.30737150    -25.48016000
    H     -3.54348162      4.42449107     -2.56849868      0.67336566     16.57416300     -6.52840165     -8.18369173
    H     -4.72720880      4.07775764     -1.65000460      0.66331788     -2.99233412    -12.34285082      0.95051267
    H     -2.38663395      1.36529068     11.20011901      0.68886137    -32.62558560     -9.53970373     -8.50412187
    H     -2.60272766     -0.12428084     11.56584193      0.65825499    -15.45215692    -25.31060973     -7.49316963
    H      0.25593205      0.53555895      4.54964739      0.66290412     42.19558160    -11.42797776     -1.56868092
    H     -0.78666214      0.06589257      5.62475463      0.65861578    -26.21281302    -14.79715295     12.95460393
    H      1.49819609      3.99560596     -0.57832735      0.74262267    -15.05162882      2.95009966    -34.51805359
    H      0.67640660      3.25949420      0.71285872      0.73063572     14.90907061    -11.10319730     -0.27241449
    H     -0.03027365      3.32025020     -0.85694451      0.72378213     16.47134826      7.77839210    -20.62569458
    H      1.29306024      2.31217173     -0.54922477      0.73790289     -0.64449616    -35.83512487     13.12663433
    N      0.85854391      3.22855975     -0.30978785      5.21585460      2.37097967      1.85447137     -3.18811209
    N     -2.21739757      6.08181536     -0.63221150      3.90328879      1.94142062      4.75493989     -5.19851458
