81
Energy/monomer =  -0.269767  +-  0.00203466  eV
O  1.97525877250000  0.93058901010000 -1.47931971170000
O -0.59153320310000  0.11641822600000 -0.88441907320000
O  1.63279918370000  2.10985196850000  2.77716323750000
O -1.63121307590000  6.93252789040000  3.66459010690000
O -3.44167804610000  3.18674971890000  1.19043287580000
O -0.27776840040000  9.16285425840000  3.86134710750000
O  0.02192051800000  2.97178141630000 -2.42979887030000
O -2.24142020280000  5.71397338820000  1.02891399240000
O  0.75789878210000  4.83807937080000  6.02224549360000
O  0.36844913230000 -0.19051885330000  3.72188515800000
O  2.27370205320000  5.61865490880000  0.87177876420000
O -1.61838859780000  3.31914010020000  5.09425815980000
O -0.02208778120000  4.77290082590000  3.53698032650000
O  2.99164998870000  2.82198362910000  0.46117520730000
O  3.15075081940000  6.18696215060000  5.19663434130000
O -1.85877167680000  5.62186042410000  6.70452552470000
O -3.50761883140000  1.67814616490000  3.50819854590000
O -1.72996541890000  0.64704256490000  5.57410808080000
O -1.78898838730000  0.39459810850000  1.86785133190000
O  1.69047443650000  7.32323269810000  3.18634056590000
O  3.09532677330000  4.07731338950000 -2.17879826830000
O -0.54532176350000  3.28247480850000  1.41870348980000
O  4.82144304150000  4.67484837790000 -0.22895396260000
O  1.47643498740000  3.61186111160000 -4.78023454340000
O  2.51471817030000  1.24024790190000 -4.28513041750000
O -0.13286972140000  5.10494050820000 -0.61948545630000
O  3.31494793300000  4.19394826110000  3.25456392710000
H  2.37415233160000  1.28310264240000 -0.72576586660000
H  1.05693252960000  0.64874741670000 -1.24108233830000
H -0.57524577180000 -0.85002453940000 -1.06285461640000
H -1.07514370580000  0.18913863560000 -0.05715644870000
H  1.28830089480000  1.29885997460000  3.12328184600000
H  0.94208573980000  2.44886178260000  2.17815523880000
H -1.36482053740000  7.86392892680000  3.81746213370000
H -1.99339747730000  6.61295297920000  4.52877372130000
H -3.28451994680000  4.17401489240000  1.23931371050000
H -3.33562860230000  2.80884131700000  0.29270543960000
H  0.12240949370000 10.04015449750000  4.09775099610000
H  0.57444420700000  8.57805800960000  3.58978819500000
H  0.41235617460000  3.26517182030000 -3.27909238710000
H  0.21856588120000  1.97912417080000 -2.29714767770000
H -1.51346692550000  5.40295675810000  0.42889426830000
H -1.93357948240000  6.36898424520000  1.65313785100000
H  0.80297223710000  3.89483676300000  6.02905129570000
H  0.78458708900000  5.07365100290000  5.06236362420000
H  0.53265427050000 -1.12895762170000  3.74348849830000
H -0.32873726870000  0.09102733610000  4.36019048890000
H  3.07261057120000  5.73824121010000  0.43637326950000
H  2.45020522160000  5.07423586330000  1.74462683250000
H -1.06123948820000  3.86799358310000  4.51262911640000
H -1.96016419160000  3.99399978990000  5.72073516260000
H -0.35704425720000  5.73522502950000  3.45034404300000
H -0.11538456950000  4.32359468740000  2.65389532680000
H  3.65507649970000  3.53304564320000  0.50685136420000
H  2.76897094450000  2.48362044870000  1.39773564160000
H  3.40276706780000  5.31793082840000  4.79180556460000
H  2.59737864470000  5.95863462320000  5.88175598130000
H -0.87690892810000  5.57266996290000  6.59326794460000
H -2.16649346740000  5.68996195450000  7.62704761480000
H -3.73176665780000  2.11871240470000  2.64388151560000
H -2.91005914020000  2.27626252920000  3.98948066830000
H -1.54263526920000  1.59892704390000  5.44725305050000
H -2.59109802200000  0.40075317440000  5.22028633970000
H -1.02246369140000 -0.00815475800000  2.41308860050000
H -2.42890460900000  0.64491710760000  2.56063066680000
H  1.65709009390000  6.79076749030000  2.33838572460000
H  2.40289048660000  6.95848410860000  3.83800617810000
H  2.34540904990000  3.43539473330000 -2.06913552890000
H  2.94781930220000  4.40200079730000 -3.08759398520000
H -0.37975142360000  3.87837095150000  0.67735152240000
H -1.50534260470000  3.04540019490000  1.44795838060000
H  4.31059331780000  4.49250338570000 -1.05110610540000
H  5.60626433260000  5.05982399050000 -0.57624729100000
H  1.93167365250000  2.73076695730000 -4.63895119220000
H  1.43781931950000  3.89821680630000 -5.70851283090000
H  2.38063301420000  1.23887287070000 -3.28578143790000
H  3.41461870770000  1.05328410010000 -4.36084511950000
H -0.18814598830000  4.60216591840000 -1.45608743020000
H  0.81110814440000  5.38945765190000 -0.55860470100000
H  2.69422220160000  3.41949886610000  3.45042616610000
H  4.20334865350000  3.80612581490000  3.23403841260000
81
Energy/monomer =  -0.270861  +-  0.00134069  eV
O  1.04120661460000  0.50598888120000  0.81675045570000
O -1.20621740030000  1.35471772960000 -0.16477406570000
O  2.40482088270000  4.07323183450000  4.28965365590000
O -1.40289044590000  4.03751169200000  5.72720258010000
O -4.84151955050000  1.85973896340000  8.30257879630000
O -0.78523109500000  8.31189487970000  8.73418579020000
O -3.62222539720000  5.04310984690000  2.72648792270000
O -4.07024150510000  2.83937543490000  5.69303645670000
O -0.22581150860000  6.26102474760000 10.43538811770000
O -1.02274597600000  2.74290746100000  2.19555906200000
O -5.13090337300000  5.49211474800000  4.87188350080000
O  0.71825176900000  1.39456583920000  7.71258197420000
O -1.77076540620000  4.43626091340000  8.89796373140000
O -0.00792525630000  4.74576769190000 -0.36491921570000
O -0.78063614090000  7.40050776100000  6.06544151500000
O  0.73756525280000  4.03450265670000  7.74790360550000
O -1.84825260570000  1.16994063770000  5.87138292820000
O  0.17849171120000  2.41858221440000  4.51132920520000
O -3.66342337550000  2.41167559780000 -0.00212398260000
O -2.18708636310000  1.59191261610000  8.66833106290000
O -1.29734722340000  6.02221594150000  3.82458887380000
O -3.54726412800000  2.27451450840000  2.96977305820000
O  0.79364508710000  4.82766447270000  2.28243468710000
O -2.69418922390000  4.99819560530000  0.20395045490000
O  1.06724225900000  2.15387106490000 -1.23484437870000
O -3.11432172520000  5.95367418670000  6.87426154920000
O  1.67027887650000  5.94730879580000  6.18980546430000
H  0.03240012420000  0.64914537540000  0.73387930480000
H  1.33468222830000  0.80564121310000  1.70039945020000
H -2.16452489600000  1.60741572260000 -0.21818697650000
H -0.78838723150000  1.66973472710000 -1.02751333900000
H  3.26307976110000  3.73910168570000  4.47375007440000
H  2.19378639060000  4.64786719040000  5.06905908060000
H -0.92864454680000  3.25953864390000  5.30823976790000
H -0.92621563960000  3.98521386580000  6.58240864890000
H -5.33960998540000  1.11430918250000  7.96634217190000
H -4.40112399710000  2.21825941100000  7.46076200610000
H -0.47898260530000  7.89756772170000  7.91887395640000
H -0.84349352750000  9.27186399370000  8.66532954180000
H -3.07970514590000  5.16151443060000  1.93041098880000
H -3.51414080600000  4.05511355230000  2.90573923530000
H -4.27087526970000  3.77684940000000  5.68301210420000
H -3.06827747520000  2.73665497190000  5.84565463900000
H -0.20249764260000  7.12538785610000 10.05482644650000
H -0.37223299830000  6.52955244600000 11.35680493230000
H -0.82142499780000  3.76033525200000  2.21644020770000
H -0.99020329630000  2.44615434180000  1.19966864610000
H -6.05605477470000  5.69314257090000  4.63941786160000
H -4.61295842950000  5.40182900410000  4.04595994130000
H  0.97773715300000  0.63563874660000  7.19025096360000
H -0.19035502230000  1.17176494850000  8.14183450270000
H -1.43504905560000  5.07060970460000  9.62558208390000
H -2.43598984480000  4.95070878590000  8.38874168100000
H  0.29105125700000  3.87900591410000 -0.73580045300000
H  0.27544820890000  4.96885681660000  0.54562168830000
H -0.96387946210000  7.16135004700000  5.12303288860000
H -1.62511276220000  7.28095888240000  6.46364480070000
H  0.14345340850000  4.26557904350000  8.49271033580000
H  0.91328676140000  3.07027340870000  7.76401007840000
H -1.88040359510000  1.22658168500000  6.87805297800000
H -0.91064074000000  1.29121834140000  5.65457142130000
H  0.87171516850000  3.11115437800000  4.38163242060000
H -0.21546933420000  2.38871277650000  3.58026537190000
H -4.48245867020000  2.68212391000000 -0.32687046580000
H -3.83058945010000  2.35607615870000  0.99103754400000
H -3.14851139300000  1.59411274880000  8.87111515850000
H -2.00615749250000  2.52170533830000  8.68538823720000
H -2.19885110000000  5.97704612060000  3.44396756020000
H -1.12944703820000  5.24780849860000  4.47505002170000
H -3.73814132050000  2.01669093850000  3.93062263410000
H -2.57518942180000  2.32460913200000  2.87519259430000
H  0.24119648830000  5.51948614190000  2.74427716250000
H  1.58815357870000  4.75316732600000  2.92408570120000
H -2.96590826410000  4.08932579320000  0.20047379110000
H -1.85749601730000  5.01704101360000 -0.34175436300000
H  1.46579407140000  1.61061176330000 -0.47831829410000
H  1.58915359570000  1.83952993900000 -2.03120160190000
H -3.87409320760000  5.90019888090000  6.26605175430000
H -2.34633189850000  5.41193784670000  6.53264550120000
H  0.91594810770000  6.55026265000000  6.06325269790000
H  1.42719008170000  5.36634249270000  6.94362977440000
81
Energy/monomer =  -0.27234  +-  0.00156785  eV
O  0.35682195660000 -0.61936639620000 -0.93027840500000
O -2.48288981590000 -0.23058306760000 -0.05084097090000
O  2.74077285950000  1.06428364980000  4.86347140630000
O -0.59504166220000  3.41083350190000  5.07530533930000
O -3.71519078330000  2.34342608800000  4.74070941090000
O  2.35816210290000  0.05556348570000  8.85232641600000
O -3.93146959730000  3.49987928870000  0.49193271570000
O -1.65179142630000  5.95199469670000  5.21980628580000
O  2.77742263000000  3.19671486290000  9.15553098760000
O -0.75240679210000  1.21879349130000  3.33873332370000
O -2.84233730340000  4.69481209230000  3.18527925850000
O -2.59025296600000  3.30825267200000  9.56549630720000
O  0.72303524750000  4.08622514590000  7.74962677540000
O  1.48068180150000  4.88189959350000 -0.91267690270000
O  4.80009587250000  3.22391680250000  7.24485970910000
O -0.02686803790000  1.78842887580000  8.89897800710000
O -2.38136001480000  1.89980175910000  6.97037109440000
O -0.02876481270000 -0.16730286850000  5.87025123780000
O -3.06431918940000  1.33476504930000  2.14330437240000
O -1.99574786590000  5.39375286290000  7.96453646270000
O  1.39815022670000  4.25697517510000  3.44030527050000
O -1.68684455490000  2.43044952400000 -0.89830315270000
O  1.86755280930000  1.88509150280000  2.40249824920000
O -0.47044897900000  4.08229144380000  1.15427673780000
O  1.18432618930000  2.11664527390000 -0.42530503270000
O  2.47442822930000  3.65084687580000  5.80465015030000
O  4.57761592790000  0.44926214150000  6.67737947570000
H  0.84995930900000 -1.41422433440000 -0.65556101360000
H -0.49347748140000 -0.70941753860000 -0.42704580640000
H -2.79016626410000  0.34925532000000  0.73416531740000
H -2.83153852510000 -1.12581765970000  0.08377852290000
H  3.53401074240000  0.96043146800000  5.47533853160000
H  2.03655366870000  0.49159778440000  5.20510233200000
H -0.85922914890000  2.76777972810000  5.73480235600000
H -0.90064138050000  4.30662421300000  5.26932340830000
H -3.60932368660000  3.27259489250000  4.54079967330000
H -3.31276134880000  2.02323579900000  5.59660691190000
H  2.03610219470000 -0.58220087080000  9.50333200160000
H  1.42602930670000  0.42431745400000  8.59720020540000
H -3.68257877820000  2.75144995840000  1.05852993270000
H -3.22986966410000  3.54848433640000 -0.16181532360000
H -0.87749937540000  6.47623304570000  4.97457136760000
H -2.14422742270000  5.76941056040000  4.38141161890000
H  3.58521848280000  3.20988207110000  8.57848881550000
H  2.40068708980000  2.27078723510000  9.04902145760000
H -0.95307365830000  2.10454784850000  3.75962091350000
H -0.09454802930000  1.42704392830000  2.60517445500000
H -2.14687484850000  4.50630393200000  2.50824478840000
H -3.68252644280000  4.69241879870000  2.68841646320000
H -2.42229494390000  3.54888129480000 10.44444390040000
H -2.60937203390000  4.14007265020000  8.99528347350000
H  1.48610723840000  3.99761570150000  8.32113903740000
H  1.20179889520000  4.00973401270000  6.87669265150000
H  1.72327342780000  5.20897407830000 -1.80235006130000
H  1.50312625160000  3.91814061910000 -0.95272969480000
H  5.48724822250000  3.92794185800000  7.14028598540000
H  3.96289996180000  3.51978760210000  6.79644088290000
H  0.13930703210000  2.57866392570000  8.37394937210000
H -0.80036405210000  2.02902979860000  9.37895708150000
H -2.64188513150000  2.31548826660000  7.84064898760000
H -1.69916492770000  1.20138327480000  7.18686361570000
H -0.44107713860000 -0.96443023530000  5.88982893650000
H -0.13549251550000  0.12549924180000  4.94155420570000
H -3.60290884600000  1.70056747500000  2.91155388040000
H -2.20672061860000  1.12415410670000  2.56252894910000
H -2.10358451620000  5.99188939080000  7.21883941880000
H -1.03461420350000  5.14642400820000  7.88763815500000
H  0.84981307900000  4.45641632960000  2.64215084810000
H  0.71561934410000  4.05589422980000  4.07431975940000
H -2.06018937010000  1.49731607950000 -0.95950868200000
H -0.69821710780000  2.26751588350000 -0.79952755160000
H  1.77081519280000  2.86532175230000  2.65401613040000
H  2.16049655370000  1.45140707610000  3.22683853110000
H  0.14909832770000  4.32581508600000  0.37351942520000
H -1.03767050000000  3.41713192350000  0.72741468090000
H  1.61580537040000  2.12819253410000  0.42562720050000
H  1.14728706610000  1.19677114290000 -0.76239905970000
H  2.45596829370000  2.76976415030000  5.35501277940000
H  2.54553377320000  4.34656250990000  5.07231564520000
H  5.08939660940000  1.31318787340000  6.66353192340000
H  3.87885346120000  0.46622251130000  7.41565894440000
81
Energy/monomer =  -0.268913  +-  0.00148103  eV
O -0.58172750880000  1.12869836950000  0.32813966210000
O  1.59089036460000 -0.78754106650000  1.86238786830000
O  4.53340865790000  1.44703253150000  4.26176617420000
O  1.95929332040000  3.98269055570000  5.76210422480000
O -1.72430452190000 -0.49327785590000  5.65810182760000
O  2.68880079140000  2.71446312390000  8.03945697220000
O -0.73809225310000 -0.53258675680000  3.26520913680000
O -2.63642316710000  4.18805547830000  7.65441840900000
O  0.21288807680000  5.50286848310000  7.07718285190000
O  1.45844881830000  2.88833292160000  1.48295567460000
O -2.34035052080000 -0.02525372620000  8.45822290590000
O  0.15879866650000  0.79211608630000  8.39869026730000
O -0.40070509310000  3.88233910600000  9.04194175540000
O -1.61145921000000  3.75265610410000  3.85070291370000
O  1.09910473370000  8.27563720150000  5.50766064260000
O  2.12498780110000  1.40071567130000 10.20327484700000
O  2.36164690040000  0.96715775840000  5.99771488460000
O  3.77799357080000  0.60228892820000  1.44386120410000
O  0.80983478500000 -1.52596686520000  6.71952664970000
O -1.47252944780000  2.25695774590000  6.20726851500000
O -2.38911120130000  5.72565997500000  5.55030692750000
O -2.50422272130000  1.35859353760000  2.61468150040000
O  2.87822208440000  6.04909103050000  4.29562585170000
O  0.61443035340000  1.94978515440000  3.97002947800000
O  0.61884268420000  5.25095969450000  2.92013448740000
O -0.85207651330000  7.23014019140000  3.87503289970000
O  3.96921792750000  3.64542081960000  2.84376620950000
H -1.30332507610000  1.34097797710000  0.95886754580000
H -0.29264278240000  0.18917045530000  0.56899072490000
H  1.96938784860000 -1.65259820810000  1.71038344290000
H  2.30398556640000 -0.15516022680000  1.90516922250000
H  4.33287414200000  2.29368319550000  3.91008857840000
H  4.54608046190000  1.64937442550000  5.16330645870000
H  2.43753301070000  3.64796323860000  6.57670685070000
H  1.65581656410000  3.22513991330000  5.28318990470000
H -1.70862690490000  0.48349676230000  5.66700754480000
H -1.45959254390000 -0.82790324500000  4.77195476800000
H  2.79758257830000  2.21294982000000  8.89675204140000
H  2.71597623020000  1.98440223570000  7.34205084020000
H  0.14044669540000 -0.59176095480000  2.86419169750000
H -1.26990389840000  0.06462488230000  2.73674986280000
H -3.38785193110000  4.50615127080000  8.19175332110000
H -1.90315519130000  4.20559130770000  8.35810198930000
H  0.50704037470000  6.45321286710000  6.98904403170000
H  0.66846523950000  5.02163249710000  6.39103947320000
H  1.40337090670000  2.41018706510000  2.38026443510000
H  0.89394496560000  2.32289732250000  0.93087671780000
H -2.53357754310000 -0.39358146010000  7.49370003580000
H -2.90158420270000 -0.55401258700000  9.00707614430000
H  0.18086552140000  1.19020009200000  7.51713805640000
H -0.79072004170000  0.57437467490000  8.62957411660000
H -0.06348894330000  4.71188281400000  8.58652285940000
H  0.31792718900000  3.26584039040000  9.19515184250000
H -2.13668317750000  4.50579084120000  4.28754156810000
H -0.84264203110000  4.28157313160000  3.58632434450000
H  1.18864395880000  9.12862175560000  5.20161073390000
H  0.27956989480000  7.84435746670000  5.06403320070000
H  1.39355111430000  1.05161959600000  9.58469048210000
H  1.78217736300000  1.42204933930000 11.07304634840000
H  1.88480563660000  0.06632591030000  5.92616033920000
H  2.98541283820000  0.90876333720000  5.20005692080000
H  4.18015082500000  0.90561796290000  0.63121321820000
H  4.38245847680000  0.80589948270000  2.17631544470000
H -0.14303374330000 -1.45681654140000  6.49791444960000
H  0.81306583850000 -0.91221518030000  7.46639986430000
H -1.62147647940000  2.87689904160000  5.49701515910000
H -1.92316586910000  2.65996948400000  7.00895460850000
H -1.51395507570000  6.00231877600000  5.86305370560000
H -2.60345961040000  5.06114859950000  6.24716373590000
H -3.13162660130000  1.12767032520000  3.30996404590000
H -2.42351089080000  2.27842921340000  2.84592330700000
H  2.58845460960000  6.89805604350000  4.76491312930000
H  2.84802682200000  5.39073629100000  5.07495500890000
H -0.25434339820000  2.46296063800000  4.00501933910000
H  0.39226283160000  1.07668460410000  4.25032433820000
H  1.39492358990000  5.58533841530000  3.40101674210000
H  0.93822118550000  4.62457123430000  2.21826113290000
H -0.41785743460000  6.52215197820000  3.35248618750000
H -1.71937204020000  6.99939278720000  4.06875189060000
H  3.66027442240000  4.50341759860000  3.25225894130000
H  3.30967153350000  3.47205193010000  2.18236675980000
81
Energy/monomer =  -0.288824  +-  0.00169147  eV
O  1.43349171240000  1.04830505580000  0.92468050610000
O -0.14143992290000 -1.16071046240000  0.93485875130000
O  1.27816537250000  4.70554838510000  2.62283689850000
O -2.34529778310000  6.73899560640000  7.63287402260000
O  0.15817102800000  0.04318393990000  3.66775454250000
O  1.85940261810000  4.08300836960000  7.23449426670000
O -2.92131935780000 -0.67800879930000  1.42900463430000
O -1.93395290030000  1.35733747470000 10.97842401000000
O -0.95473714950000  2.88607255500000  5.25272848580000
O -3.44461422380000  2.05120795800000  3.54129471300000
O  0.32479950000000  3.14715794250000 10.64723585460000
O  2.98089826360000  2.55513859270000  9.13603125520000
O -0.78480227510000  4.41115881260000  8.36264878220000
O -2.25742768020000 -1.25447922190000  6.79040231450000
O -2.97484074870000  3.08057235850000  7.23597834630000
O  1.26743538610000  0.47488918470000  9.45101853930000
O  2.08423985890000  2.70187696240000  4.84739346240000
O -0.53323041150000  2.62803811770000  2.48718885060000
O  2.29060558640000 -1.83729855240000  7.63596209410000
O -0.46802660560000  0.76661893880000  7.08990917730000
O -3.26479439770000  0.57539885040000  8.47694058790000
O -2.55170175000000 -0.39259004690000  4.08211854400000
O -4.53998696600000  5.35969896470000  7.59384822090000
O  1.96004736700000  0.16630487570000  5.73355086550000
O -1.65064452600000  5.64192084940000  5.10523301440000
O -4.18956240340000  4.51020932020000  4.98858844720000
O  1.11494276710000  6.08309442920000  5.24553807170000
H  0.91864463860000  0.22980708800000  0.68805359360000
H  2.26234184610000  0.74912712190000  1.32011522050000
H -0.06540445130000 -1.10451035900000  1.89027119710000
H -1.12878185520000 -1.00576487270000  0.75573050940000
H  1.12614101090000  5.19423039480000  3.46648954820000
H  2.06556248930000  4.21234665140000  2.86019179090000
H -1.76327474780000  6.18685174490000  8.18364548960000
H -2.20645635660000  6.30778492760000  6.72997715330000
H -0.84103910330000  0.00583268720000  3.81842404040000
H  0.38910496710000  0.94701871880000  3.25453367020000
H  0.93082345970000  4.25706183950000  7.48129803310000
H  1.87400956070000  3.54900688840000  6.42900478670000
H -3.87762073920000 -0.81453341960000  1.29014603360000
H -2.83263780830000 -0.57792660070000  2.40474553470000
H -2.22859451670000  1.24853185190000 11.88655550010000
H -1.37204989930000  2.18349830120000 10.98502083800000
H -1.01277802650000  2.07077641050000  5.76494869100000
H -0.99893771930000  2.49250241410000  4.28877662360000
H -3.89593709470000  2.64172908320000  4.17195857960000
H -2.92447848430000  2.65104674720000  2.96359133300000
H  0.70369619110000  2.29283123350000 10.37535153560000
H  1.13339809080000  3.67253778760000 10.81484972220000
H  3.86658378880000  2.63281119600000  8.79270676140000
H  2.59148690550000  3.31451461640000  8.69539919580000
H -0.45901286290000  4.09392881360000  9.23072498470000
H -1.33295460110000  3.73705615190000  7.91613490640000
H -1.71014141720000 -1.73851458740000  7.42090007350000
H -2.86954363710000 -0.73133105900000  7.32197519580000
H -3.57102864480000  3.69566015700000  7.61531699990000
H -2.78776499970000  3.33788912690000  6.30312489910000
H  0.57200689420000  0.44910159030000  8.83321638430000
H  1.98166107630000  1.07802410360000  9.04941231490000
H  2.21814680790000  1.82284341810000  5.28120768430000
H  1.15133609650000  2.74795079570000  4.61214093200000
H -0.05963634790000  2.23467585730000  1.73009924570000
H -0.10945464480000  3.53528946860000  2.62980875840000
H  2.09032614230000 -1.56092914340000  8.56121714520000
H  2.70808532030000 -2.68284645040000  7.67908933660000
H  0.26850466750000  0.41592766390000  6.38116650330000
H -1.13963634400000  0.06492117890000  7.29471188720000
H -3.32240900770000  1.41948593330000  7.96884155380000
H -2.78071035150000  0.80396452980000  9.26533994040000
H -2.55650618640000 -0.74605465520000  5.05969807490000
H -3.08263585070000  0.42498359180000  4.12000605970000
H -5.37222425150000  5.74569633670000  7.71987142660000
H -3.87147657270000  6.05220285700000  7.80417354850000
H  2.19513719730000 -0.70610089050000  6.16359177810000
H  1.53653519430000 -0.07122087350000  4.89172134300000
H -1.25561616800000  4.72340067320000  5.11808168380000
H -0.79176188700000  6.15879278220000  4.96887041370000
H -4.48588006010000  4.70764721520000  5.91560754900000
H -3.44081937420000  5.08018646420000  4.83643677970000
H  1.78434006960000  6.62266282090000  4.82646680670000
H  1.54775785220000  5.55143003650000  5.98530192560000
81
Energy/monomer =  -0.293894  +-  0.00132528  eV
O -1.83952108260000 -1.17265470160000 -0.55166482930000
O  0.58854864370000 -0.24897469450000  0.70397636930000
O -3.04474151180000  2.68785807660000  2.51600929590000
O -1.67222247740000  6.83331139290000  8.99436841110000
O -1.37774944600000  2.12905164800000  4.86273711580000
O  2.49776104010000  3.73366216450000  4.24542810920000
O -2.23853926340000 -0.70228156160000  3.75179710160000
O -3.94924657370000  5.19080233360000  9.66324740610000
O  0.85547928530000  4.56751259090000  6.39994631510000
O -6.31943673970000 -0.64822489770000  2.52358287920000
O  2.56544974110000  2.98799012200000  9.01355407340000
O  1.21823416370000  1.29557879090000  4.71690115750000
O  0.71245068880000  5.36358574970000  9.08578891930000
O -5.58554279610000  2.71428282500000  6.14483839830000
O -1.72414398970000  4.65501023370000  3.72055989260000
O  0.70623067850000  1.61875114770000  7.45228042660000
O  0.43736309140000 -1.02029163950000  3.71158585430000
O -1.09945490570000  1.66020441790000  0.53180172760000
O -2.55113909780000 -0.94830877250000  6.67533456100000
O -2.00333082870000  1.47436896200000  7.38300313520000
O -3.45465091190000  3.78992696230000  7.48188515530000
O -5.30617264460000 -0.20558174390000  5.80048690320000
O -1.59504174440000  5.57943111210000  6.36464757840000
O -0.14291241610000 -1.88687581200000  6.35623645940000
O -3.78553839360000 -0.82006541580000  1.29693409590000
O -5.19054157260000  1.62287030940000  3.64609553290000
O  0.17377636580000  4.10814106470000  2.01819439490000
H -1.89920802830000 -1.25370425400000 -1.50278399270000
H -2.68334958560000 -0.85731219680000 -0.20397901260000
H -0.29706435150000 -0.58544442590000  0.41410431190000
H  0.81564120770000 -0.73491364020000  1.49861214520000
H -2.32012070750000  2.52595105740000  1.83571455510000
H -2.59461080740000  3.43807104980000  3.09938825880000
H -0.89985715490000  6.32175843750000  9.26003325950000
H -1.60319547220000  7.73254235840000  9.23126338390000
H -2.03097405890000  1.80567824700000  4.22229270930000
H -1.40752615500000  3.09879869950000  4.85643908860000
H  3.38298200750000  3.68457841800000  3.94063693460000
H  2.25068218450000  2.76495311350000  4.43685102910000
H -2.84405072520000 -1.35015703540000  3.26233556300000
H -2.35262229520000 -1.02644508760000  4.66872848510000
H -3.25137332120000  5.80888823420000  9.35322806000000
H -3.78138481270000  4.99390919240000 10.60188012410000
H  1.46577649730000  4.42411678320000  5.65055174370000
H  0.85007206740000  3.70239918490000  6.88626336120000
H -6.02463196610000  0.19587107000000  2.96286490830000
H -7.19742579030000 -0.79150533400000  2.80346647530000
H  1.81844951220000  2.54267223770000  8.47497292870000
H  2.76029146710000  2.34686314930000  9.66588885600000
H  1.17413335640000  0.36786933670000  4.38131609240000
H  0.32817848100000  1.64951468870000  4.84307029460000
H  0.95130108390000  5.60174592270000  8.17371369390000
H  1.50648715280000  4.82970849390000  9.32619982030000
H -5.88659924310000  1.91620382440000  6.50225660750000
H -4.92728072570000  3.13933325290000  6.77243693480000
H -0.84985839240000  4.65563664270000  3.18077576490000
H -1.67903803610000  5.27922335150000  4.46778851680000
H -0.23993589770000  1.45260035210000  7.64124810210000
H  0.99319971580000  1.18698339920000  6.57893398710000
H  0.59744632480000 -1.51895290900000  4.56922289500000
H -0.57186393870000 -0.94834741310000  3.62168927070000
H -0.28859287750000  1.02499539600000  0.65724667150000
H -1.54325972230000  1.27196227860000 -0.24438397320000
H -2.32772978320000 -0.14443466850000  7.08994452570000
H -3.53149578190000 -0.94773491990000  6.67119585640000
H -1.79735342300000  1.73026692990000  6.46141838890000
H -2.57987957290000  2.18385239100000  7.76232694630000
H -2.76004640620000  4.22863092190000  7.01633912240000
H -3.61233282090000  4.39307892750000  8.30498094430000
H -5.03586425740000  0.40677796540000  5.04708981590000
H -5.77052162180000 -0.94725015760000  5.37998246260000
H -0.67686242170000  5.18534845300000  6.48233736010000
H -1.65029695350000  6.24985894220000  7.06216799840000
H -1.04340487690000 -1.71068475760000  6.49685711410000
H  0.20152572370000 -2.49315281650000  7.02286915880000
H -4.72527478920000 -0.98681811720000  1.57959419430000
H -3.43413320760000 -0.09405064220000  1.81984326420000
H -4.42182831280000  2.10013568200000  3.25137394740000
H -5.38088152310000  2.14085107540000  4.45932029320000
H -0.17110614110000  3.25427508420000  1.62376794560000
H  0.93979452710000  3.84462782040000  2.50866382670000
81
Energy/monomer =  -0.285067  +-  0.00153891  eV
O  0.14846755800000 -1.83008104350000 -0.26869724760000
O  0.01288202700000  0.99724591390000 -0.32956587780000
O -3.46100417730000  0.14427247120000  2.32198801640000
O  0.17758630500000  7.92521738830000  5.98627605460000
O -0.11741096100000  3.19861314230000  3.41925291140000
O  0.64050578650000  3.46829675170000 -1.32673052900000
O  0.04099134460000  1.18836778110000  5.26283416620000
O -2.57382846740000  6.55440620010000  6.88980355360000
O -1.76978370550000  7.97752632080000  1.30272970120000
O -2.69083964750000  1.47136615700000  4.87128870580000
O  0.43739032710000  9.73277724850000  3.94924936140000
O  1.33457080240000  4.26577670390000  1.17114550190000
O -2.01010393150000 10.02836731400000  2.98392103870000
O -2.60058781690000  7.67027767060000  4.54876301820000
O -1.93333828130000  2.29729041140000  1.37383356900000
O  0.67545949200000  6.97483699250000  2.14904400830000
O  1.99076995170000  0.90231362630000  1.60062832370000
O -1.12240817970000 -1.17064730650000  2.34408904040000
O  2.56639552600000  3.50012168200000  5.16199798560000
O  1.01434992930000  5.84640821470000  4.42292033470000
O -0.88364815920000  4.35902112140000  6.31086123220000
O  0.93805178670000  2.76073740920000  7.41933239720000
O -2.05969879600000  5.13926757630000  3.16956635810000
O  3.60879190120000  3.17743109770000  2.53758494800000
O  1.34873430820000 -1.02985898910000  3.81500471950000
O -3.47483886100000  3.92527100510000  5.55908076940000
O -1.37198130550000  4.96338040190000  0.34796550140000
H  0.13273846830000 -0.93917278070000 -0.68410050960000
H  1.12065339500000 -1.94080491020000 -0.22338292420000
H  0.82642344200000  1.08295000500000  0.19864515910000
H -0.68984073540000  1.48163701510000  0.17493389970000
H -2.64012666430000 -0.37939842510000  2.22871378990000
H -4.02113554800000 -0.15679114420000  1.58063229530000
H -0.81096668730000  7.94008025540000  5.92832941850000
H  0.43775023540000  8.56825826690000  5.26874722660000
H  0.66029879430000  3.31826306450000  2.81909611530000
H -0.06407293460000  2.40896422400000  4.01183976530000
H  0.45654955570000  2.48960266830000 -1.27108274670000
H -0.26605486480000  3.90240785050000 -1.34265005120000
H -0.97310880490000  1.28482345410000  5.20467073930000
H  0.39231752070000  1.41610651680000  6.20142021660000
H -2.76042708580000  7.31221904400000  7.44617847840000
H -2.73251151160000  7.01758209000000  5.95687463630000
H -1.96913282280000  7.45600845550000  0.51614072640000
H -0.87644957620000  7.73435876310000  1.63036489350000
H -3.07643380450000  2.36993819410000  5.05651546580000
H -3.02569573560000  1.19669212140000  3.92429874980000
H  0.90176193440000  9.32513142500000  3.17238853900000
H -0.53096122810000  9.91036595520000  3.68841289460000
H  1.27379223340000  3.80302150840000  0.30962462310000
H  2.22190925690000  4.16580483280000  1.58065302950000
H -1.96953874650000  9.29335867160000  2.30989419210000
H -1.90321503680000 10.91832123240000  2.56797987810000
H -2.62555237560000  7.05744193540000  3.81894833930000
H -2.44514367440000  8.56860082940000  4.14704812830000
H -2.42553314810000  1.59428094910000  1.76672375220000
H -1.26958113920000  2.62530891120000  2.02651710060000
H  0.85330489940000  6.64562853350000  3.07786487590000
H  1.13382622100000  6.42597627550000  1.41872594010000
H  2.74031815610000  1.42113100600000  1.86819503370000
H  1.86614347790000  0.25296880850000  2.33524078740000
H -0.28248715770000 -0.83786893160000  2.77419027600000
H -0.81548292350000 -1.51821799830000  1.43544330440000
H  2.30237685320000  4.44170793560000  5.15191292390000
H  1.80892295620000  3.00183977140000  5.40613445040000
H  0.50008632700000  5.05624126440000  4.71167063480000
H  0.86383285320000  6.48540044800000  5.09563371520000
H -1.63959770770000  3.77045680220000  6.18578459040000
H -1.19716585910000  5.27508400130000  6.47344481070000
H  1.63383620570000  3.03570151400000  8.03830223600000
H  0.22991106770000  3.38060716170000  7.20408472690000
H -1.87345599380000  5.36163335900000  2.23546025300000
H -1.29790267880000  4.56667932040000  3.36371562220000
H  3.37840240210000  3.24258143120000  3.48416553100000
H  4.60651735650000  2.95703048920000  2.54328685600000
H  0.78162045360000 -0.32861836750000  4.30517916210000
H  0.93458226230000 -1.86018146520000  4.02553323350000
H -2.93533104620000  4.25025491030000  4.82543403970000
H -3.83830405620000  4.69473789770000  5.99074171020000
H -0.44241328590000  4.88129872300000  0.63307460990000
H -1.87361234250000  4.14084649550000  0.52636645610000
81
Energy/monomer =  -0.31832  +-  0.00167124  eV
O  0.82627071550000 -1.14151870280000  0.39176501400000
O -0.31691202180000  0.99330324960000  1.36461658840000
O -2.70246803230000 -4.32168357070000  3.12557394310000
O  1.11301324700000  4.80122666600000  6.90706713910000
O -1.79803973610000  1.02319303000000  5.14362370050000
O -2.82080972140000  2.35314072620000  1.18348702290000
O  0.15014419640000 -0.77835978160000  4.42052772410000
O  0.58335902850000  1.28762893780000  7.82967903030000
O -2.95963556830000  5.11422255510000  5.85703801610000
O -2.64945219860000 -2.90009556810000  5.53651980800000
O -0.25856978880000  6.69116145540000  5.27851764810000
O  1.56732262740000  2.21687996840000  3.08934350120000
O -2.95727627550000  3.76227338790000  8.06260232890000
O -0.35952026220000  3.51178511360000  8.99221449030000
O -2.56693081950000 -0.30899817580000  2.51248116460000
O  0.13792882640000  4.64199457830000  3.29747637880000
O  3.46845678370000 -0.77321817320000  1.78943378700000
O -0.88654910700000 -2.60960205600000  2.05923611780000
O  4.36781587440000  1.77414139840000  4.80332567920000
O  2.03804896190000  2.31053390910000  5.96745170720000
O -0.98335560650000 -1.50990854420000  7.04418248390000
O  1.84609878570000 -1.04469802700000  7.19664685950000
O -4.20085817060000 -0.65536320890000  4.73726528690000
O  4.42233229320000  1.68923719540000  2.12884350800000
O  2.73409960580000 -0.54407586620000  4.62431022090000
O -2.28272396480000  0.78497093760000  7.83642217660000
O -2.30540323820000  3.38407169900000  3.78247866200000
H  1.17362489910000 -1.34538353070000 -0.49967819720000
H  1.66284667770000 -1.06588663360000  0.90733085010000
H  0.34405821420000  1.41115183200000  1.93083710810000
H  0.03399727030000  0.20471262080000  0.97043774590000
H -1.99303516040000 -3.78310717890000  2.64543257190000
H -2.12592574510000 -4.99747453950000  3.41764537910000
H  0.52451522780000  4.63910223950000  7.66096477360000
H  0.64982099900000  5.40648278960000  6.31301449180000
H -0.94942107170000  0.77865596370000  4.65418364970000
H -2.43175084980000  0.33625089690000  4.89988479750000
H -1.89908276950000  2.27932270240000  0.89505145260000
H -3.04149883530000  1.36239263030000  1.15919068690000
H  0.00469445490000 -1.09888333650000  5.36303719220000
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H -2.74046337600000  4.45131880770000  5.19516038980000
H -2.21495029020000  5.73318173690000  5.81351766860000
H -2.77927756010000 -3.60028778650000  4.85057201060000
H -3.25900277280000 -2.17017401430000  5.22787189460000
H -0.00641433260000  6.17945607630000  4.43021111200000
H  0.35562799330000  7.43542514660000  5.20656056070000
H  2.51105128080000  2.00297737760000  2.81004222300000
H  1.42673475600000  2.03636826810000  4.05043983400000
H -2.94255530500000  4.30801826830000  7.27104020820000
H -3.75601978690000  4.04616607670000  8.54101450650000
H -0.06134589570000  3.97848144030000  9.79637959820000
H -1.31628357950000  3.48401813540000  9.06605491670000
H -2.44546334350000 -1.16593806950000  2.18152506480000
H -1.78953115010000  0.24301298790000  2.33096558050000
H  0.72337834020000  3.98050568270000  2.88929259460000
H -0.74420504700000  4.18006034870000  3.40388442600000
H  3.82579273950000  0.14355035710000  1.76400424450000
H  3.37486400940000 -0.92468185610000  2.74914227460000
H -0.53849180660000 -2.05556376400000  2.84560167330000
H -0.31101754030000 -2.41792441530000  1.29839976090000
H  3.55439584140000  2.07747364130000  5.23921803630000
H  5.01862177990000  1.72934815470000  5.48949732640000
H  1.56164383920000  1.67141120460000  6.50498966790000
H  1.69287546870000  3.26354320820000  6.18515092340000
H -1.42079780420000 -2.19700035670000  6.44101749880000
H -1.65621150880000 -1.04737250780000  7.51373665210000
H  0.87197503870000 -1.34565408760000  7.24582637610000
H  1.69458525190000 -0.22025868050000  7.70226960550000
H -4.05996119670000 -0.67346528220000  3.75699146700000
H -5.10033767820000 -0.95411220780000  4.85686332000000
H  4.72791585890000  2.55378855030000  1.75011872320000
H  4.59660384460000  1.70842007780000  3.08092923270000
H  3.09653357570000  0.30443728480000  4.96024218010000
H  2.70469707730000 -1.07120026720000  5.46800544080000
H -2.60034412610000  1.61155075250000  8.25421618920000
H -2.13037488000000  1.02593002850000  6.91703492930000
H -2.63377208680000  3.18157194330000  2.86036416450000
H -2.36952066670000  2.49707864200000  4.19755317330000
81
Energy/monomer =  -0.245966  +-  0.00188023  eV
O -1.74166655920000 -0.83673400300000  0.47872606650000
O  0.99839069250000 -1.07453426600000  0.15652488570000
O -3.64807465200000 -0.65995813050000  3.32813419450000
O  6.57130601620000  3.31424469820000  2.96493357160000
O  3.38192714170000  0.08052639220000  5.71812049190000
O -2.03891455770000  3.45448604070000  0.41523281610000
O  0.18862798490000 -3.18625869350000  3.64633776220000
O  6.50678044860000 -0.92386443330000  5.80457792920000
O  1.84719586230000  4.45838610630000  3.99558859660000
O -1.50845305670000  0.42118149640000  5.53695782300000
O  5.56356224190000  1.74419967920000  0.39151989830000
O  1.74734953880000  1.58251166210000  0.79681539020000
O  4.23920797920000  2.88542398080000  4.74154849300000
O  6.36427417360000  0.54562146210000  3.73120142970000
O -2.13724048190000  1.32318513570000  2.07833868400000
O  3.86091925620000  3.72647919530000  1.77539203420000
O  3.37471103570000 -2.47220827490000 -0.11170729360000
O -2.10671942510000 -2.87954808940000  2.25276084570000
O  4.75097407010000 -0.73289510750000  1.55119274530000
O  1.29396512610000 -0.77592990240000  2.77144976940000
O  0.87479578150000 -1.02591638970000  5.39014693710000
O  4.57375438570000 -2.00990893070000  4.06365937850000
O  0.13467564170000  1.85151508930000  3.70230739800000
O  3.19601178480000  1.08362817470000  2.95229159350000
O  2.64502566550000 -3.09079681290000  2.65949406320000
O  5.23255458950000  1.46129325820000  7.02634345560000
O  1.05908050250000  4.19567958870000  1.40093019590000
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H -1.84933897010000 -1.71268362590000  0.92421418870000
H  0.00672939390000 -1.03201527610000 -0.10840009160000
H  1.12537738390000 -0.98248941560000  1.16279886390000
H -3.28036561230000 -1.53061029470000  2.87577705090000
H -4.35915698860000 -1.04176006710000  3.79408188280000
H  6.57588036880000  4.13658475440000  2.49428856030000
H  5.63588119900000  3.26141805050000  3.28021184600000
H  3.88576794110000 -0.60882803690000  5.20448343090000
H  2.46536464360000 -0.36928555850000  5.81450941880000
H -2.77239680000000  4.04638450250000  0.38636974430000
H -2.15386583460000  2.68465188930000  1.07910238990000
H  0.54635644260000 -2.57862846390000  4.30488473470000
H  0.92368017800000 -3.66195841720000  3.28487535480000
H  6.61601424530000 -0.49198829790000  4.90654298450000
H  6.44295095960000 -0.26847039020000  6.49921655670000
H  1.54072150560000  5.36492503960000  4.27855280100000
H  2.19560361170000  4.55978680440000  3.08316959180000
H -2.16387946640000  0.15216755860000  4.87615382750000
H -0.99277985510000  1.02142614130000  4.98283814130000
H  6.33890666950000  2.23784615560000  0.63409542830000
H  4.89341792110000  2.35635078610000  0.77753650900000
H  2.35790788420000  1.40601933060000  1.59017543540000
H  1.35886484910000  0.74462977070000  0.55074533080000
H  4.47706333200000  2.44110895860000  5.59163138140000
H  3.37827860680000  3.36915657300000  4.85343335780000
H  6.43305795610000  1.51575147350000  3.49521535540000
H  6.10372673050000  0.12491314440000  2.88970632080000
H -2.90632517430000  1.12663660370000  2.62026065160000
H -1.33746829070000  1.39486026910000  2.69034572180000
H  3.11456028510000  3.97659200000000  1.18150597420000
H  3.48453124200000  2.96107251990000  2.20492238850000
H  3.34175577010000 -3.20066461680000 -0.79695234870000
H  2.51625886870000 -2.01508220230000 -0.15732383290000
H -1.23628987300000 -2.74926830550000  2.70706621420000
H -2.24816753330000 -3.85770352350000  2.18405042800000
H  4.35718377870000 -1.44623979030000  0.93547555100000
H  5.24290852950000 -0.07756537860000  0.95796169850000
H  1.51996374810000 -1.75337680420000  2.76490402930000
H  2.22630120300000 -0.42646022760000  2.75355111150000
H  0.15485310600000 -0.34559611530000  5.71779265590000
H  0.91586734880000 -0.87812239220000  4.40785871320000
H  4.87540420080000 -1.33662485330000  3.43497943800000
H  5.22485882540000 -1.97392763060000  4.77050592180000
H  0.24713738190000  2.85495049570000  3.64927531180000
H  0.82017439210000  1.45751512920000  3.10531785840000
H  3.93283683360000  0.59133096170000  2.45743491440000
H  3.43772441990000  1.31285020140000  3.87730410090000
H  3.11962659140000 -3.29382417500000  1.77453226080000
H  3.34788901850000 -2.71486291490000  3.29978275500000
H  5.12948336210000  1.50098610190000  7.97829866630000
H  4.61752424130000  0.80629753680000  6.60017349630000
H  0.13392864240000  4.47171727520000  1.09618939950000
H  1.08601365590000  3.21177738050000  1.21665505750000
81
Energy/monomer =  -0.290953  +-  0.00236155  eV
O -0.33477315210000 -1.40552444700000  0.82067344310000
O  0.24518937150000 -0.10947472360000 -1.63816790290000
O -5.94310479890000  2.66428158730000 -0.08382075760000
O  2.94859625230000  2.82712729700000  5.77579099550000
O -3.17432544020000  2.29412444940000  3.92291016110000
O -2.36774087680000 -0.13733077780000 -3.17460553620000
O -3.38031061120000 -1.39434460160000 -0.46448997330000
O  1.19539133740000 -0.64706215560000  5.01012724540000
O -1.63865034900000  1.74681365630000  0.77100572540000
O -3.82200186280000  3.89750995110000  1.73817627290000
O  4.07494772130000  2.51958293280000  3.31483712950000
O  2.90090456550000  3.82201482080000  1.18823138190000
O  0.20281258780000  1.75150772410000  5.89392693430000
O  3.63752039980000 -0.36034532850000  3.56575791480000
O -3.58015114810000  1.43648639490000 -1.22835006060000
O  1.04301354270000  6.21298874440000  0.08603706550000
O  1.12979058880000  2.11371150680000 -0.36446250080000
O -6.45123883540000  2.01039717850000  2.50320237900000
O  1.29031032990000  0.41717922730000  1.84212063470000
O -2.67600782720000  0.04699844430000  2.67666567680000
O -6.77657939640000 -0.67322386730000  2.28001774630000
O -0.75993095280000 -1.84353751490000  3.61155844040000
O -1.09509820670000  4.62820214990000  1.31655732920000
O  0.59155440710000  2.72884091830000  3.33878159280000
O -4.56151666420000 -2.18841914080000  1.86758882790000
O -2.73519579950000  2.13610390720000  6.62331980590000
O  2.05044700530000  4.41003807370000 -1.90633302380000
H -0.35405463470000 -1.62946591880000  1.79680439040000
H -1.21506787840000 -1.65865738380000  0.41554932230000
H  0.06247114350000 -0.58520943350000 -0.78047032530000
H -0.53578211340000 -0.30580227370000 -2.16002016040000
H -6.35354786380000  2.41553765270000  0.79941098800000
H -6.57090921760000  3.34437158390000 -0.43393800880000
H  2.06030189950000  2.48424486550000  6.02071950830000
H  3.24810824680000  3.29865145250000  6.54871521480000
H -3.32156351620000  3.01546530820000  3.22949792860000
H -2.95655602670000  1.54504951210000  3.28352185120000
H -2.71919727830000 -0.00753040470000 -4.03390952680000
H -2.59842371710000  0.69430731260000 -2.67107087350000
H -3.10175964850000 -1.83638551350000 -1.29628033200000
H -3.60578372600000 -0.43736510930000 -0.52792114000000
H  1.99266552090000 -0.37577394970000  4.50806255470000
H  0.97079267480000  0.19471971000000  5.54243416340000
H -1.95518615890000  2.66999339810000  0.93646630040000
H -0.90164830840000  1.95483845260000  0.18254929250000
H -4.63886442480000  3.81489487740000  1.15132446590000
H -3.12367055440000  4.47917795060000  1.40316809300000
H  3.66133952320000  2.52702269250000  4.20004815560000
H  3.71419807900000  3.27175779280000  2.78498719980000
H  2.44176236100000  3.12415526270000  0.70733506680000
H  2.33820950930000  4.59643216110000  0.96805179090000
H  0.23355019750000  2.19686362480000  5.04098617560000
H -0.68051065740000  1.86986108740000  6.33962533610000
H  3.94119523760000  0.61686139100000  3.59580768140000
H  4.46552928810000 -0.79973236840000  3.67303283260000
H -4.36710528000000  1.97123206360000 -0.94282658080000
H -2.92284068590000  1.53900927610000 -0.51252658270000
H  1.73432823440000  6.90525251000000  0.26205931650000
H  1.32774542980000  5.85321573820000 -0.76585556830000
H  1.28352216750000  1.57127211140000  0.48119448930000
H  0.92790550630000  1.44866415120000 -1.06421517300000
H -5.60225277100000  2.12926953600000  3.00567355100000
H -6.57987329010000  1.07835242170000  2.40391367930000
H  2.11016247560000 -0.03361481500000  2.16220485910000
H  0.56956623190000 -0.23383604140000  1.62094497580000
H -2.11845742660000  0.38846661820000  1.92967547980000
H -2.08466544830000 -0.58582438380000  3.17452904660000
H -6.03434341190000 -1.27443185110000  2.27764497230000
H -7.55248370620000 -1.09590607580000  2.69760673170000
H -0.42414550740000 -2.72198420680000  3.89995841040000
H -0.13991219300000 -1.24076763040000  4.03573038490000
H -0.55755024530000  4.05947446490000  1.93636193550000
H -0.41710983410000  5.02590116850000  0.77948668560000
H  0.56996010870000  1.86802586640000  2.80291638100000
H  1.37417749510000  3.16278204460000  2.90981271580000
H -3.95481062130000 -1.61236075400000  2.32091893450000
H -4.15691677680000 -2.23561501070000  0.93560095430000
H -3.39835697650000  2.41599874260000  7.25089127740000
H -2.96613188750000  2.41659078330000  5.73419634090000
H  1.84743830740000  4.30659706480000 -2.83527035620000
H  1.79922217970000  3.60377866890000 -1.47249591660000
81
Energy/monomer =  -0.296132  +-  0.00140537  eV
O -1.13047592590000 -1.36468036910000  1.09711863810000
O  0.98966359710000  0.51676737800000 -1.45402905840000
O -7.10868554940000  3.03843122270000 -2.10577437600000
O -1.33009516120000  3.04452915080000  2.67707853650000
O -4.56793237380000  4.89273292500000  0.89140069510000
O -3.19468330560000 -1.36459746850000 -2.92000659320000
O -0.47569509200000 -0.61209508550000 -3.39106453810000
O  2.70959893360000  0.68134729320000  2.16507439080000
O -3.53219191940000 -2.27103578530000 -0.30772289260000
O -5.43788018310000  5.33995087630000 -2.01821309290000
O  1.97708370090000  5.93411755950000  0.06589917540000
O -0.12358081320000  4.41739081510000 -3.00594821050000
O -1.72545158120000  3.70679459770000  0.06573376030000
O  1.19656240560000  2.79573774030000  1.83306426750000
O -5.41667838370000 -2.53152288300000 -2.45617076060000
O -2.93332878340000  3.88924920200000 -2.38903515980000
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O -5.17637389390000  2.35180378130000 -0.23761090360000
O -1.37801160380000  1.12174694990000 -0.15930701570000
O -1.86111158880000  0.14527895200000  3.10096082980000
O -3.97022917370000  0.33676780620000  1.32829156120000
O  2.21552193240000 -1.45519678580000  0.56641989340000
O -3.18287751030000  6.91686059190000 -0.16925081960000
O -0.57144192490000  6.00043143590000 -0.68068343990000
O -4.36396980310000  1.18615839640000  3.80646170760000
O -4.07629470380000  3.83997943300000  3.29493157420000
O -3.47363899140000  1.21474978500000 -2.08743532780000
H -0.32350589130000 -1.55840860940000  0.52790399800000
H -1.54319458150000 -0.53838522150000  0.62004886810000
H  0.75010235740000  0.05201515540000 -2.30323011730000
H  1.60039106150000 -0.13909704640000 -1.01519874350000
H -6.60399745580000  2.60048865030000 -1.36014193710000
H -7.52692348110000  2.29932083560000 -2.56258795830000
H -1.53647646120000  3.22370767750000  1.74393798440000
H -2.13742440380000  3.37408521920000  3.15080870120000
H -3.91689748900000  5.63564538720000  0.82984725620000
H -4.47759994420000  4.52732923190000  1.80403175610000
H -3.30245545330000 -0.39587332920000 -2.67171273670000
H -4.11652501730000 -1.67441877680000 -3.23558167830000
H -1.27602919250000 -1.18128126090000 -3.31683860490000
H -0.66772101500000  0.13708841210000 -4.01171474310000
H  2.07339608070000  1.44287616950000  2.04516766400000
H  3.53670403780000  1.10058139430000  2.29116542040000
H -2.75003574320000 -2.34078547720000  0.20244626010000
H -3.25254087150000 -1.85442629640000 -1.11047537320000
H -6.05959744110000  4.63159057620000 -2.28103797490000
H -5.42112535380000  5.23813924810000 -1.04849841330000
H  2.22948667150000  5.93771787220000  0.99005737410000
H  1.92181608280000  4.98922234740000 -0.16317606590000
H -0.13748659820000  4.67534097830000 -3.91529344920000
H -1.02952290670000  4.08952016760000 -2.81203780820000
H -1.30135113760000  4.58250527070000  0.21625069010000
H -2.40683049570000  3.86086594530000 -0.71126007710000
H  0.30950313090000  3.07180982290000  2.20230711940000
H  1.17514688190000  2.93479512750000  0.87289247570000
H -5.79446076830000 -3.44199623970000 -2.52885967350000
H -4.79345583850000 -2.60716385710000 -1.71880837490000
H -3.25872857520000  3.05621829200000 -2.72465267470000
H -3.64641920120000  4.48931621170000 -2.28955667720000
H  1.25072871100000  2.29457798060000 -0.95550570110000
H  0.87676363140000  3.59035201370000 -1.71003729020000
H -5.01472574950000  3.23289153540000  0.17096542240000
H -4.82950611880000  1.62994458290000  0.28734195920000
H -1.46048519540000  2.11896088130000 -0.14011192550000
H -0.53734997650000  0.89051083470000 -0.67371206770000
H -1.29899466410000 -0.50103217250000  2.70756267810000
H -1.21120073090000  0.90368508680000  3.28414348900000
H -4.02870715470000 -0.60183450130000  1.01165175640000
H -3.12163272420000  0.32227037520000  1.79606815310000
H  2.64536615400000 -2.17873990420000  1.00673521480000
H  2.44950037820000 -0.65948102080000  1.06344156430000
H -2.26015186010000  6.79052953260000 -0.44269066540000
H -3.65111211870000  7.09571258200000 -1.04234835790000
H -0.48017807790000  5.60798780770000 -1.52452849180000
H  0.36000081370000  6.09844347870000 -0.32944768770000
H -4.99008134350000  0.74781666350000  3.20765580490000
H -3.56950296730000  0.59591760050000  3.67328602170000
H -4.38808606230000  4.46474289320000  3.91703766150000
H -4.43510575890000  2.97549320730000  3.65277822050000
H -4.21675505670000  1.68383195880000 -1.60465887520000
H -2.77247681690000  1.12754953500000 -1.33804886970000
81
Energy/monomer =  -0.281872  +-  0.0017887  eV
O  1.01306389220000 -2.81388550150000  0.23663109950000
O  0.25181322840000 -0.30064470960000  0.42675168430000
O -3.97954290250000  3.12276267920000  2.41551331280000
O -5.57084243530000 -0.36148857320000  5.66372731270000
O -6.38129653760000  3.49988807990000  3.57313856560000
O -4.31011334250000  1.94760651500000 -0.03155213800000
O -1.00065764540000 -3.47220493670000 -1.73772153260000
O -0.59118932370000 -1.59157408970000  4.91243885350000
O -5.40455066810000 -4.38716295030000  1.36382704320000
O -8.20657494760000  1.85442735490000  1.80850152550000
O -1.14589398600000  1.31471784180000  4.79180460400000
O -2.17991620220000  2.28826799050000 -1.77536637160000
O -4.00483516280000 -1.02153041000000 -0.19376186120000
O -3.43914971270000 -1.82656639680000  4.58985431390000
O -2.74316785860000 -3.38848123370000  0.60568996570000
O -1.38188383420000 -0.52319758270000 -1.79453172780000
O -1.89296595510000  1.53249438490000  1.75521388630000
O -6.71440999190000  0.98434432670000 -0.71106055880000
O -3.90450359810000 -0.14608958860000  2.29221756120000
O -7.25576545480000 -2.53853942750000  5.40575540060000
O -7.67614765110000 -3.04934503130000  2.37050939890000
O -0.70090569530000 -2.08017020350000  2.27464708510000
O -6.17909483790000  2.40431441680000  6.04143278370000
O -3.77071403490000  1.98315250190000  4.93633241770000
O -5.08837326250000 -4.00450875820000  4.19332249340000
O -6.64822151530000 -0.24280345310000  2.93401596850000
O -6.70001823010000 -1.92662268280000 -0.21779185670000
H  1.91948674510000 -3.02190487860000 -0.03904992130000
H  0.37347221000000 -3.01601422150000 -0.48042708790000
H  0.81187162760000 -1.05767389380000  0.13600523070000
H -0.37618443320000 -0.65009044030000  1.15748737260000
H -4.15247186370000  2.73252251750000  1.49703504400000
H -4.85635629650000  3.38616618510000  2.69442625790000
H -4.68037140810000 -0.64237551150000  5.34410775250000
H -5.67852591800000  0.63259889830000  5.48875927300000
H -6.61948086030000  3.20494815800000  4.45401850770000
H -6.97625738270000  3.16566643810000  2.90839792550000
H -3.75796108620000  2.20177294320000 -0.84480655450000
H -4.15713051200000  0.98903997510000 -0.07861837290000
H -1.18383569920000 -2.65426193550000 -2.20750268180000
H -1.59277903650000 -3.57216122850000 -0.95597108310000
H -1.54771282050000 -1.47714188410000  4.99410783140000
H -0.29252809110000 -1.83780171810000  5.83987297590000
H -5.81204020110000 -4.08966291230000  0.54023978000000
H -4.43864558520000 -4.21630588450000  1.33250421220000
H -9.13511620270000  1.62220511060000  1.84892784730000
H -7.67044765190000  1.30453571140000  2.37204459080000
H -1.21140037540000  1.52538646430000  3.84058932240000
H -0.81282213280000  0.37987555620000  4.80974310710000
H -1.93360735120000  1.30564168130000 -1.87550088210000
H -1.78779366840000  2.76150864170000 -2.51912282890000
H -3.97226988420000 -0.72038153030000  0.81137907780000
H -4.88556288330000 -1.49582631570000 -0.25647960210000
H -3.67149350690000 -1.12486513090000  3.87769572580000
H -3.93877462580000 -2.69957963150000  4.48032297440000
H -3.28398317760000 -2.64303591880000  0.31197238330000
H -2.16462616930000 -2.99577780670000  1.28243540200000
H -0.76724516210000 -0.47756095630000 -0.96552420880000
H -2.25806189530000 -0.82811064800000 -1.39846933440000
H -0.99100955170000  1.34541295330000  1.42473679010000
H -2.19096299010000  2.46596210040000  1.73892940290000
H -5.98041443280000  1.48339600030000 -0.25614641640000
H -7.44692486510000  1.32432238140000 -0.22393807300000
H -4.83419936090000  0.20139574410000  2.52020021750000
H -3.33380064610000  0.65296371590000  2.34041527560000
H -7.57396646050000 -3.11708957100000  6.11700101360000
H -6.78727155560000 -1.82422326370000  5.85589612240000
H -7.69357842850000 -3.12991302910000  3.36519836990000
H -6.76449834060000 -3.45021799420000  2.25021924240000
H  0.00862186280000 -2.45330372780000  1.71097609010000
H -0.51748720300000 -2.10784536200000  3.26678058230000
H -5.22615026200000  2.44189718930000  5.81903670640000
H -6.29344528160000  2.49298527230000  7.02852657640000
H -3.83858319980000  2.25543345500000  3.98337763720000
H -2.78162070410000  1.84755623300000  5.10454524300000
H -5.23437166960000 -4.00788181710000  3.19782523740000
H -5.87611041560000 -3.61759372500000  4.66178220390000
H -7.16273964280000 -0.98432190600000  2.65061782390000
H -6.38712146590000 -0.27484079660000  3.88712784000000
H -6.61486898340000 -0.95442221720000 -0.31656210210000
H -7.39096537960000 -2.13486584270000  0.42381385320000
81
Energy/monomer =  -0.29989  +-  0.00169633  eV
O -1.07210549400000 -0.39511982420000  0.30991308280000
O  0.84905480730000  1.47974872820000  0.03492228880000
O  1.21163568780000  3.91990408460000  0.54074717800000
O  0.54699388670000  7.00810257450000  2.38632037890000
O  0.53829462860000  8.59057265240000 -2.28426598330000
O  1.72854704660000  6.01177508430000 -1.24446795310000
O -3.21073964240000  0.67923627840000 -1.00979726990000
O  0.36970678370000 -0.93802750980000  5.17307301890000
O -5.72343831790000  2.65626470800000 -1.47078363840000
O -2.81049626360000  3.53289464670000 -3.09466467550000
O  1.91816000240000  3.37995693240000  4.61000090400000
O -1.55008163060000  2.82622668280000 -0.20649310620000
O -3.46788009160000  3.59965574730000  1.47569276040000
O -0.70214149490000  3.89517795800000  5.69902481800000
O -2.04737641220000  2.67498408470000  3.75342081370000
O -5.38101363600000  1.40209014570000  0.71892955100000
O  2.47650933210000  0.85050459750000  5.48624776840000
O -0.62579091300000  4.78754456590000 -2.16982633730000
O  1.42355268950000  1.33773168690000  2.86412864340000
O -0.56291547870000  8.66715077740000  0.32772552550000
O -4.37404133240000  4.96466605780000 -1.05221891980000
O -0.97249912500000  0.21629462180000  3.08585634380000
O  3.86698579150000  6.81145391930000  0.24036479170000
O  2.79268820100000  5.13130177370000  2.43227897950000
O -2.42709759330000  6.75663146500000 -0.96393207080000
O -0.77812749870000  4.58233938590000  2.27705283500000
O -3.95696875570000  1.10754641410000 -3.65747039330000
H -0.33116595080000  0.17022340360000  0.01637090540000
H -1.85228881220000 -0.06149453640000 -0.11774345300000
H  1.19104163610000  2.39444782130000 -0.11131791680000
H  1.06997000800000  1.43094206950000  0.96456339540000
H  0.49207863540000  4.06229864850000  1.21374091190000
H  1.28078801080000  4.83503272910000  0.07369311790000
H -0.05158693950000  6.22059501430000  2.41318513340000
H  1.44819948890000  6.62376706890000  2.37377100050000
H  0.28864290770000  8.68836827910000 -1.40745226340000
H -0.17610969320000  8.26842975120000 -2.80286818460000
H  2.57844194720000  6.36398944270000 -0.76138849850000
H  1.25984421940000  6.86993382820000 -1.45458272410000
H -4.05701701260000  0.46064868000000 -0.62934756230000
H -3.29409052520000  0.62431780070000 -1.99446214280000
H  0.15529270890000 -1.87632766330000  5.26277593510000
H -0.40801743490000 -0.55040090120000  4.69506413310000
H -5.36932413000000  2.13260277110000 -2.18517464710000
H -5.22950614110000  3.49284253680000 -1.45258277240000
H -1.88074311070000  3.98539654580000 -3.03280064700000
H -3.41282718820000  4.07944357840000 -2.55581834830000
H  2.20586014920000  2.60014898940000  5.12744661090000
H  0.97712229340000  3.60278201800000  4.84867590180000
H -0.74797349690000  2.23564838480000 -0.16362311080000
H -2.20670823000000  2.25386604520000 -0.53402873500000
H -2.64711291990000  3.32679715080000  0.98077247900000
H -4.06527897270000  2.86172278930000  1.51186577890000
H -1.17624908360000  4.69884221980000  5.83850172280000
H -1.36335583520000  3.36397752770000  5.19310318780000
H -2.73821578800000  2.95294730360000  3.08214746230000
H -1.71340298530000  1.77846629270000  3.50857109090000
H -6.13794364190000  1.12903051340000  1.20690642120000
H -5.81072264180000  1.82721116340000 -0.05552168950000
H  1.69964715710000  0.21139511310000  5.40611293810000
H  2.67605198860000  0.81532598970000  6.44693903110000
H  0.33893247540000  5.03361189620000 -2.02803360350000
H -0.78226595510000  3.95816771810000 -1.67417935990000
H  1.41340356570000  2.24214459780000  3.32966703890000
H  1.96082220400000  0.76683853060000  3.48342179110000
H -0.82005849280000  9.45012305730000  0.79525343890000
H -0.20304528340000  8.01296067130000  1.03454548410000
H -4.29633774950000  4.56829809350000 -0.15369228430000
H -3.72093191300000  5.78515680560000 -1.04421451620000
H -1.27739471360000 -0.03476143690000  2.19038741610000
H -0.02693491460000  0.46061596430000  2.89018803010000
H  3.97638985810000  6.19131538140000  0.99687777290000
H  4.44883416290000  7.55132252750000  0.40920759130000
H  2.61986750100000  4.45772287790000  1.74215605960000
H  2.56288222700000  4.62824372830000  3.26752689900000
H -2.05720318780000  7.53716967900000 -0.48733609740000
H -1.69330030240000  6.23680146700000 -1.34825715790000
H -1.20033154170000  3.87669111970000  2.82852051940000
H -1.52476103070000  4.81780246980000  1.64186393460000
H -4.17522369570000  0.69984588690000 -4.50281774990000
H -3.42960993270000  1.92006898080000 -3.76837983190000
81
Energy/monomer =  -0.308739  +-  0.00143969  eV
O  0.02331716580000  0.50305643980000  0.69608388290000
O  0.35178382920000 -2.35270353510000  0.32541695580000
O  1.80107553530000  2.03540418250000 -0.99455587720000
O  1.40803598040000  4.54193000200000 -3.79813717690000
O  3.30333228320000  2.42842529290000 -3.50313670500000
O  1.56670564190000  5.55025247230000 -1.15511665880000
O  0.21981864620000  0.67584339910000 -3.08618537390000
O -3.83709010800000  6.44140712340000 -1.71447961610000
O -4.93927198570000  3.10753812860000 -3.15586888160000
O  1.79030818860000  1.17618984200000 -5.68107022930000
O -1.07634204780000  6.00643559710000 -0.58899518540000
O -0.77840037620000  3.76735337190000 -2.13034730130000
O -3.50556214000000  0.45422065190000 -2.96511019960000
O -1.80342379100000  1.60314444460000 -4.70270552900000
O -5.20089980560000  4.09851038930000 -0.62304117260000
O -1.38547223220000 -1.25817637580000 -5.78057146360000
O -2.57368834330000  3.79566072590000  0.45730893330000
O -0.02068262700000 -2.09631713610000 -2.47463465270000
O -1.94721109520000  1.43551746380000 -1.05516387630000
O -0.42624336920000  5.42131491380000 -5.35216870530000
O  0.28984546100000  0.05218927700000 -7.75122749880000
O -2.84208914210000 -2.19117441890000 -3.73092908850000
O -0.28976791710000  2.97184593160000  1.76185270470000
O  2.02530284030000  4.08321795040000  1.10539176100000
O -0.17980054080000  2.81876348810000 -6.65102382320000
O -2.85795308200000  4.83892490980000 -3.97144447170000
O  0.86566460420000 -2.39523192090000 -4.99134500840000
H -0.73405352810000  0.62297682520000  0.02095564090000
H  0.80310179190000  0.84052610590000  0.24912338150000
H  0.08430984780000 -1.44596152920000  0.53061147740000
H  1.21187273110000 -2.52062518070000  0.75277246760000
H  2.40998857320000  2.34199656700000 -1.74396039810000
H  1.79337706460000  2.75980655790000 -0.32897522020000
H  1.47775651360000  5.04430095400000 -2.94038005780000
H  2.03692299410000  3.73098023120000 -3.74008119440000
H  4.01013283360000  3.08510185190000 -3.48664501480000
H  3.34500928770000  1.90499385980000 -4.31731590850000
H  1.93666395540000  5.17931555030000 -0.31239659360000
H  0.73727403150000  5.97903745370000 -0.82198940660000
H -0.08710367000000 -0.26157865160000 -2.89757708870000
H  0.70386176180000  0.94713558900000 -2.29343656840000
H -3.66354297400000  6.07449628760000 -2.62938177460000
H -4.21891210680000  5.67085716740000 -1.21615470870000
H -4.34435213000000  3.79172653340000 -3.63065610950000
H -4.45439946850000  2.29473749820000 -3.19196237970000
H  1.39725156230000  0.48986269210000 -6.30583183000000
H  1.31641405030000  0.99945895810000 -4.85335729640000
H -2.04777764430000  6.24781809010000 -0.75933454420000
H -0.95736418610000  5.30370004500000 -1.22975400820000
H  0.06693474090000  3.92422768470000 -2.65503554550000
H -0.85108940880000  2.74718459290000 -2.08195843670000
H -3.55726450150000 -0.46007327080000 -3.27874705840000
H -3.01317408770000  0.92819304870000 -3.69078734280000
H -1.06287283300000  1.32991737460000 -4.06125895350000
H -1.36262853920000  2.11865457910000 -5.44853990520000
H -5.96307374080000  4.64505081970000 -0.51661013410000
H -5.32252205930000  3.70340767700000 -1.52000382080000
H -0.48860696320000 -1.51902366050000 -5.51172761890000
H -1.40847644330000 -0.38142741110000 -5.41129673770000
H -2.28623524470000  4.66319521850000  0.33980644730000
H -3.56324445290000  3.81605476630000  0.47163042170000
H  0.21469650070000 -2.27407924080000 -1.50975293990000
H -0.97129368500000 -2.31381375920000 -2.54246308840000
H -2.65718789280000  1.04696576230000 -1.62650632990000
H -2.46526811370000  2.15240609280000 -0.57526339210000
H  0.35410284260000  5.15451068550000 -4.79564064770000
H -0.45316548900000  6.40684043600000 -5.49112004280000
H -0.43080280460000 -0.37339544730000 -7.23912884440000
H -0.08548188300000  0.83840864410000 -8.05247912310000
H -2.53066910750000 -2.04040565520000 -4.67335975280000
H -3.14022093610000 -3.14235545450000 -3.66996721160000
H -0.11840946900000  2.07107647220000  1.46043040180000
H -1.20800948730000  3.13946950710000  1.46634687480000
H  2.08021472840000  4.36438591100000  2.01507079280000
H  1.18379167270000  3.65822828470000  1.06733924690000
H -0.23905801050000  3.75657774850000 -6.40106032230000
H  0.70151098950000  2.50508611050000 -6.39646104880000
H -2.43053537790000  4.17360790270000 -3.38348739520000
H -2.10202057070000  5.12758563130000 -4.54023230340000
H  0.73008594320000 -2.57481255760000 -3.99469221180000
H  1.77270501570000 -2.15391233090000 -4.99481985580000
81
Energy/monomer =  -0.295619  +-  0.00140891  eV
O  0.03618774720000  0.50353303640000 -0.47716057420000
O  0.49675108540000 -0.09037301010000 -2.98547024610000
O  2.49452318700000  4.44309093490000 -2.90706618540000
O  2.23668451130000  6.35481857810000 -4.92441367040000
O  1.73227299680000  2.10136339740000 -4.36607186130000
O  5.17682542140000  3.91404145100000 -2.93359465860000
O  0.88059232660000 -0.71694880280000 -5.49713515460000
O -2.08779362410000  4.76491819340000 -5.25952046830000
O -4.31338310500000  3.07034914830000 -5.33812137130000
O  2.61042205410000  3.85271629540000 -7.60067438460000
O -0.23864553600000  6.54308158830000 -6.02240440350000
O -1.04228016410000  6.83226820490000 -8.68095281160000
O -0.64518206800000  2.46460526520000 -5.81192140430000
O -0.72343530820000  1.12803935450000 -8.30927879840000
O -3.25559406070000  2.03858681920000 -2.82885730130000
O  2.11362880950000  1.26681304030000 -8.92823943500000
O -2.71748876320000  0.34238259290000 -0.60600011200000
O -1.83911293340000  0.21505412810000 -4.24299202230000
O  4.38960828840000  5.44037678110000 -6.49289411410000
O  6.07952389420000  3.31854033940000 -5.36080571240000
O  3.82636760420000  2.06673099440000 -5.98427926510000
O -2.19335899460000 -0.63366282550000 -6.93579022170000
O  0.67750809960000  2.84417347430000 -1.59078895170000
O -1.37776626400000  4.32985335810000 -2.57571551630000
O -0.08747958710000  3.82452304180000 -8.88303775480000
O -3.60351886550000  1.55749479540000 -8.43275130700000
O  3.23989125160000 -0.57759694460000 -6.50177577000000
H  0.46651183870000  0.54945104500000  0.40386839140000
H  0.34438786030000  1.37935227610000 -0.91844806450000
H  0.79991504790000  0.80005346310000 -3.20351887780000
H  0.42340604250000 -0.12226508680000 -1.95467807450000
H  2.29683159640000  5.13276068170000 -3.56611810730000
H  3.49474836660000  4.36175881270000 -2.74447449540000
H  1.42655039090000  6.16133441030000 -5.51204735650000
H  1.95363484490000  7.22378616580000 -4.56176331280000
H  0.98291161290000  2.36921082260000 -4.93408085980000
H  1.95984154350000  2.88616883260000 -3.78948333780000
H  5.72694810770000  3.76105328180000 -3.72643771140000
H  5.70781719020000  4.32110974220000 -2.28032304140000
H -0.05571494960000 -0.93167915920000 -5.74689154460000
H  0.90212635760000 -0.66531111030000 -4.53344993030000
H -1.58716489270000  3.95045884420000 -5.61864880090000
H -3.04807524530000  4.43999708230000 -5.29069285860000
H -4.28414243990000  2.50243804500000 -6.12821105990000
H -3.96233177360000  2.52191267830000 -4.61675182510000
H  3.23786595480000  4.57310011040000 -7.50153042050000
H  2.96102223100000  3.18721914030000 -6.95876348010000
H -0.93477590560000  5.91832482620000 -5.69654848050000
H -0.57521491850000  6.89371995070000 -6.88086371750000
H -0.95157210920000  5.83021951700000 -8.75591077860000
H -1.37140131520000  7.09303538060000 -9.56168859630000
H -1.10408328420000  1.63587702560000 -5.52364360290000
H -0.33909148160000  2.28179301580000 -6.70964385770000
H -0.97281692510000  0.21770211220000 -7.89837605270000
H  0.25797190980000  1.03604543880000 -8.51189136700000
H -3.15353011350000  1.54474898040000 -1.92628015770000
H -2.69552914220000  2.80618221140000 -2.66777874510000
H  2.54383560530000  2.21388783130000 -8.68764694750000
H  2.46535225170000  0.74166579610000 -8.20240327990000
H -1.73552719630000  0.32050578470000 -0.75152889540000
H -2.97734663990000 -0.54181327730000 -0.41782155120000
H -1.05780154410000 -0.12526209550000 -3.74640809140000
H -2.39413601100000  0.79334153850000 -3.73538574080000
H  5.12424679660000  6.02943144640000 -6.49369833810000
H  3.70269546560000  5.89624761640000 -5.89596350050000
H  5.63914528120000  3.77006585740000 -6.08958094980000
H  5.70727000650000  2.43931451230000 -5.42823572700000
H  3.73081191500000  1.07715873590000 -6.31519181640000
H  3.08524039340000  2.04584667340000 -5.29407228460000
H -2.99464567990000 -0.19153677930000 -7.26308171680000
H -2.26461552020000 -0.65799935370000 -5.95770764620000
H -0.12623613630000  3.28592382770000 -1.77451210110000
H  1.34725962910000  3.51432346770000 -1.95073102030000
H -1.55518406490000  4.31955354780000 -3.54063161270000
H -1.61762538420000  5.24052660520000 -2.28214284380000
H -0.51582395120000  2.95692195950000 -8.77448282090000
H  0.73494481090000  3.81180311100000 -8.39117436910000
H -2.64591777900000  1.37450520930000 -8.56546888680000
H -4.05980626610000  1.33793136140000 -9.23806807110000
H  3.63981486460000 -1.30731493890000 -6.09966880570000
H  2.38845042640000 -0.45586066370000 -5.98003014880000
81
Energy/monomer =  -0.286967  +-  0.00139278  eV
O  0.67543085720000 -0.57331350380000  1.34577180040000
O  0.55558732040000 -0.03321751740000 -1.29044467750000
O  5.09542002740000  1.55073486140000 -0.42628639640000
O  2.04825915550000  3.95967463750000  0.18884547460000
O  3.08640379990000  0.45622791910000 -2.01583278660000
O  4.33562198420000  3.86799081860000 -1.67248284640000
O -1.67231696320000 -0.47192863570000 -5.22995239630000
O  2.62947888290000  8.15606521320000 -1.53227433870000
O  0.08777195180000  5.47363481150000 -3.37669021110000
O  4.61416920520000  3.14407913710000 -6.48786733280000
O  0.85696349160000  6.53589216250000 -0.04399593940000
O  2.34252160570000  7.02537561650000 -4.26134469860000
O  2.26363195620000  3.78158179460000 -3.43843965100000
O  0.56666446530000  3.50910612600000 -7.06337196730000
O -1.21646842180000  4.89711033090000 -0.93707108040000
O  2.62711260190000  2.50582351360000 -8.58290565030000
O -1.51641752230000 -1.40934420620000 -2.79106696710000
O -0.03607435990000  2.55626843790000 -0.76039159570000
O  4.79260290420000  6.75718761380000 -2.67738451820000
O  5.90439480760000  5.12139507250000 -4.90701134840000
O  3.39615558480000  1.32826137640000 -4.74876778480000
O -0.94719926840000  1.98691186270000 -3.36318796590000
O  3.31454746440000  0.29146133770000  1.37322794130000
O  2.85627706820000  2.74583744970000  2.52310727150000
O  2.62524128740000  4.98354794000000 -5.82691715720000
O -1.69607911740000  4.20187183220000 -5.01460046890000
O  0.70080383360000  1.19569835000000 -5.37375106230000
H  0.55083389930000 -0.38654191100000  2.27407583690000
H  1.65985901060000 -0.45244121530000  1.25388054980000
H  1.51996951480000  0.19427673920000 -1.31139182500000
H  0.48735775160000 -0.39620411690000 -0.36629059000000
H  6.03815221350000  1.69720512560000 -0.07703900310000
H  4.88252851160000  2.46759087890000 -0.74977896360000
H  1.66408532020000  4.86632841710000  0.22887294660000
H  2.90669272780000  4.00312609810000 -0.26187274100000
H  3.50760374360000  0.52038452960000 -2.86667098770000
H  3.83435243140000  0.58917731040000 -1.42727029510000
H  3.70880684670000  3.70300011620000 -2.44882995750000
H  4.51007339820000  4.83738736680000 -1.67452006890000
H -1.42411419840000 -0.96887297240000 -4.38315323540000
H -2.58525211410000 -0.65815210440000 -5.39656824930000
H  2.35218341150000  8.25313901540000 -2.50755431310000
H  2.35272797710000  8.97253831320000 -1.16299475200000
H -0.65608340130000  5.32819959890000 -4.05337756630000
H -0.37045295640000  5.24979474680000 -2.48825930290000
H  4.32943979150000  2.46762189970000 -5.81359219340000
H  5.20407245090000  3.77981860160000 -6.01728058940000
H -0.05037108380000  6.53623421090000 -0.44761985800000
H  1.41098928630000  6.95690613580000 -0.79519114250000
H  2.67457888890000  6.58659008730000 -5.07285309260000
H  1.48826495600000  6.58324012740000 -4.01547239040000
H  1.29310114280000  4.12151847650000 -3.32804700560000
H  2.47909947690000  4.28105520920000 -4.27171472330000
H  0.69436616730000  2.68034193320000 -6.50310770460000
H  1.15914592460000  3.33923813540000 -7.82078056600000
H -2.01698596440000  4.68448922090000 -0.49535145080000
H -0.75356450680000  4.01977241090000 -0.95355411190000
H  3.37477898090000  2.76384453020000 -7.93812251480000
H  3.11147265160000  2.46064326990000 -9.36858227820000
H -1.77720520810000 -2.19286144690000 -2.25349964810000
H -0.80810014920000 -0.94711985450000 -2.29981952880000
H -0.06195044310000  1.59298338230000 -0.69207259920000
H  0.91128333080000  2.84437859140000 -0.52037745000000
H  3.95312238480000  7.02641775240000 -3.11713542770000
H  5.42203159130000  7.51863466880000 -2.71523142980000
H  5.68008151250000  5.69041938240000 -4.13714957310000
H  6.80112992080000  4.95731612280000 -4.76915405070000
H  2.48487332240000  1.09253100790000 -5.13678297360000
H  3.24224389650000  2.20143175420000 -4.40585063120000
H -0.43401378250000  2.04106599480000 -2.51983949920000
H -1.56544524160000  1.20343503480000 -3.35267048890000
H  3.01256085950000  1.01247280650000  1.95416353990000
H  3.92589629490000  0.82686125560000  0.81108134090000
H  2.21058659790000  3.11515471240000  3.15041799960000
H  2.49381938940000  3.20670246940000  1.77432522600000
H  1.95907265120000  4.40664451790000 -6.26231624310000
H  3.48362752800000  4.73770375630000 -6.16129892820000
H -1.36322915210000  3.96999643360000 -5.93633671070000
H -1.61761612510000  3.35115479090000 -4.50711048180000
H  0.37303184230000  1.47130035070000 -4.47014500160000
H -0.04529647970000  0.59931871200000 -5.64262353700000
81
Energy/monomer =  -0.290914  +-  0.00151797  eV
O -0.88739990430000  1.34812819100000 -0.42792099040000
O  1.53417582360000 -1.53313743300000 -0.25429116520000
O  0.50806665660000  5.74976080750000  3.94573496510000
O -3.11216823670000  4.55662973440000 -0.63360163890000
O  1.39454505110000  0.76900582190000  1.17810845220000
O -1.25347317290000  4.85192230310000  1.58421173920000
O  2.86384307290000  5.33926759160000  2.51805037570000
O  2.19531830710000  4.50146006430000 -3.50608592840000
O -2.64960180130000  2.45200006100000 -5.51587688540000
O  4.58934863540000  3.20087938070000 -2.23046426060000
O -1.60238044680000  6.48230676770000 -2.49141278550000
O -1.43968178440000  4.91149349220000 -4.66698885710000
O  0.94913399430000  3.48652542660000 -0.66151624020000
O  3.03268319430000  2.69166934620000 -7.06130324670000
O -2.62574543340000  0.50609904930000 -3.31874925480000
O  4.13980671680000  2.10021425820000 -4.61872609350000
O -0.16549344850000 -0.56846124060000 -2.31994949830000
O -0.44739190220000  2.74038979970000 -2.99769349860000
O  2.09271497100000  5.75871962920000 -0.67158812940000
O  4.72411588700000  4.64486371600000  0.14354254540000
O  3.31484971560000  2.68541135620000  1.69514219260000
O  1.63759879830000  0.80904747860000 -3.82408764540000
O -3.41055423950000  1.97723218340000 -1.18638825000000
O -0.32136724600000  7.07296035860000 -0.09891926740000
O  1.10864489130000  4.14974562510000 -5.85697483690000
O  0.22095592890000  1.60693702110000 -6.06885221960000
O  2.90769727990000  1.12423681150000 -1.41795694320000
H -0.42661639200000  2.18902345530000 -0.64142626540000
H -1.85471069610000  1.46019061700000 -0.65448569650000
H  0.96606783760000 -1.58364731140000 -1.08719988740000
H  1.75206406800000 -2.44860663750000 -0.14226768620000
H  0.19253367350000  6.54289109240000  4.33414751670000
H -0.00512309350000  5.57015323020000  3.13862488930000
H -2.67434502340000  5.34626884110000 -1.16227137710000
H -2.72356724620000  4.63944866600000  0.26119924680000
H  1.59810382150000 -0.09799349520000  0.83443153190000
H  0.44837177260000  0.92186093820000  0.89969002050000
H -0.62411200590000  4.27845979750000  1.06198035550000
H -1.10948161060000  5.73025553020000  1.19487773480000
H  2.62873647430000  5.82462130150000  1.68248559140000
H  2.06717824160000  5.48941955540000  3.09280337660000
H  1.89982234520000  5.17023801610000 -2.84148091140000
H  3.11391642470000  4.26612840400000 -3.21163988360000
H -1.94382260030000  2.00382891890000 -6.02336535610000
H -3.34574315810000  1.85907334780000 -5.45530468610000
H  4.02547068650000  2.48767936800000 -1.91512390550000
H  4.78063637080000  3.95844151190000 -1.56444126950000
H -1.44849585900000  5.84927358590000 -3.26828906460000
H -2.23227433200000  7.03239572200000 -2.88100300330000
H -0.60576507370000  4.69613933060000 -5.15608203650000
H -2.07230868320000  4.25776167910000 -5.01621585020000
H  0.58804157280000  3.48575688100000 -1.60911297830000
H  1.53142522580000  2.73012353650000 -0.57176277330000
H  3.47458676050000  2.41794552050000 -6.17872391420000
H  3.76123540330000  2.87066330380000 -7.62899294100000
H -3.12029049090000  0.96324808590000 -2.64940321550000
H -2.05381124100000  1.19068861030000 -3.55177138600000
H  4.43688981320000  2.50831876100000 -3.79108486120000
H  3.37759853030000  1.54550474290000 -4.37396052070000
H -0.30656424710000  0.01769110580000 -1.46565378620000
H -0.98347200780000 -0.56691423590000 -2.86999344410000
H  0.39092326530000  2.34928946560000 -3.37068895940000
H -0.56965508250000  3.58727916200000 -3.42250661670000
H  2.98517079180000  5.49152961530000 -0.41616418990000
H  1.61542910860000  4.91788017980000 -0.50555915510000
H  5.46264650460000  5.03357077510000  0.56089226010000
H  4.25823600080000  3.99892433780000  0.76017953220000
H  2.71381685510000  1.91370426490000  1.60720624710000
H  2.82173143230000  3.25826251070000  2.35245300190000
H  1.02698169070000  0.19957367490000 -3.29022837840000
H  1.06126321430000  1.02078141200000 -4.58452725080000
H -3.16317993710000  2.93584413580000 -1.14174437680000
H -3.99738034840000  1.76208192130000 -0.47359571300000
H -0.67181853960000  6.91233789520000 -0.96729947040000
H  0.60793832250000  6.79229265600000 -0.13558772080000
H  1.48643733840000  4.14801064090000 -4.92136202170000
H  1.85797134480000  4.00561516970000 -6.45947663300000
H  0.62227482480000  1.02994205250000 -6.68528931130000
H  0.55874447680000  2.54511435290000 -6.16325783750000
H  2.42913340910000  0.69117039860000 -2.18392054720000
H  2.69140652390000  0.51946180720000 -0.70889949420000
81
Energy/monomer =  -0.282532  +-  0.00141991  eV
O -1.93153659960000 -0.20903702390000 -0.08850644770000
O  0.35032363160000 -1.55993136860000  0.19709607190000
O -2.58841064500000  2.16945154220000  1.55428454090000
O -2.88972676360000  3.12098998300000 -3.44184547170000
O  2.41926481140000 -1.31052782080000  2.18175862380000
O -2.87576378270000  3.84062315600000 -0.77177496920000
O  0.66173036560000  1.35313004360000  1.18412700690000
O  2.57931363470000  6.51317501020000 -2.47784668280000
O  3.69382843390000 -1.51276701040000 -4.59276854430000
O  2.74514367300000  3.11014701250000 -1.57173297000000
O -0.55557006480000  4.53556698590000 -3.90956714960000
O  1.84765935180000  5.35301943680000 -4.88212101970000
O -0.27123558170000  3.24828641110000 -0.35066590220000
O  3.92936794400000  4.37513948590000 -6.68230984350000
O -0.16493121590000  0.01767489650000 -3.63742210400000
O  4.55348892660000  3.59564761780000 -4.27391177550000
O  1.60526617800000 -1.32383948530000 -2.28867038400000
O  0.54943506210000  2.54795168790000 -2.99167873870000
O  1.26222725460000  5.39037863140000 -0.13453582570000
O  3.08429155560000  3.62077939880000  1.23314172730000
O  3.60317071750000  0.95556312100000  1.07488538700000
O  4.43568521890000  1.02091910260000 -3.85152052560000
O -2.89878500800000  0.51105649710000 -2.49740203200000
O -0.61299489860000  6.24297530450000 -1.83745613990000
O  2.07869613310000  2.30115230720000 -5.32056657750000
O  1.50800348960000 -0.42337832840000 -5.83807830260000
O  3.47794180550000  0.28498830480000 -1.52976571420000
H -2.29192820950000  0.40632552010000  0.53567758700000
H -2.26302273330000  0.07245404420000 -0.93608818360000
H -0.57503168310000 -1.17377585810000  0.12485229200000
H  0.73168853700000 -1.31530336830000 -0.66455815660000
H -2.80590115260000  3.09119010780000  1.57710585500000
H -1.65164390090000  2.06758685990000  1.59223420850000
H -2.14387547950000  3.66644973520000 -3.88219751920000
H -3.02205889300000  3.60473720800000 -2.57486551090000
H  1.64630569580000 -1.52024534780000  1.66978248110000
H  2.89024686880000 -2.15347855290000  2.31546597890000
H -2.41473191460000  3.03869642370000 -0.44215932070000
H -2.21812838840000  4.53137591230000 -0.58846262540000
H  0.32483890830000  0.51374374810000  0.78856145600000
H  1.55515795660000  1.35373808000000  1.56433410800000
H  2.39088200610000  6.19350093530000 -1.58565686710000
H  3.50479530550000  6.76335343670000 -2.42893217930000
H  3.84424545820000 -2.42016736760000 -4.83246543920000
H  2.94247887290000 -1.16301273850000 -5.18830483090000
H  2.84971639580000  3.52676758040000 -0.69442128530000
H  2.94117237790000  2.15294415950000 -1.52827327480000
H  0.20609787100000  4.81656562260000 -4.50360234070000
H -0.72711183560000  5.29966889350000 -3.30288231250000
H  2.47526073950000  5.26469865440000 -5.59026095060000
H  2.22545299540000  5.92138433770000 -4.16198780310000
H -0.05570332460000  2.98256362290000 -1.29747664590000
H  0.18717352230000  2.59427319740000  0.20887538640000
H  4.05500177140000  3.57793733290000 -7.27798238360000
H  4.44682723830000  4.30696913900000 -5.84570813460000
H -1.11385773040000 -0.25879826540000 -3.49564315880000
H -0.06397167000000  0.96032043180000 -3.24606519190000
H  3.87307415440000  3.81710998300000 -3.59307516170000
H  4.64634710010000  2.63181162150000 -4.26305351600000
H  0.96083139380000 -1.03644251330000 -3.03494297170000
H  2.31238500460000 -1.76464796780000 -2.81566744880000
H  1.29489751240000  2.97893872830000 -2.51578978260000
H  0.14757618960000  3.40372065620000 -3.27717484940000
H  1.90111076770000  4.95732693880000  0.47775116580000
H  0.57469305870000  4.63380832880000 -0.22187798780000
H  3.89277529630000  4.07446273850000  1.60206626510000
H  3.28089952250000  2.64609343020000  1.05540935030000
H  3.75845028930000  0.68173983140000  0.11087079470000
H  3.29790165760000  0.28997619530000  1.73973931830000
H  4.56213039470000  0.08398729880000 -4.01155571370000
H  3.56820427410000  1.29662619440000 -4.27867609630000
H -3.11055619820000  1.39297450890000 -2.93079998350000
H -3.68959668090000 -0.02141678470000 -2.75286712450000
H  0.15730057770000  6.23529867950000 -1.27165179090000
H -0.86204496690000  7.14075216770000 -2.07029364090000
H  1.45859513210000  2.31996390870000 -4.53252450660000
H  2.27673897300000  3.23949537980000 -5.35666952320000
H  1.71607459140000  0.54442597760000 -5.93175899170000
H  0.70987037040000 -0.39789792590000 -5.22706493080000
H  3.94985925240000  0.52838637840000 -2.35226991510000
H  2.71275390420000 -0.36259163000000 -1.73128611000000
81
Energy/monomer =  -0.276629  +-  0.00179421  eV
O  0.13051362270000 -0.51479310410000 -1.11129346830000
O  2.45399046140000  0.84657191970000 -0.32309877420000
O -1.92453695850000  5.10495850320000  1.72165925090000
O -5.97823891620000  3.52135128440000 -0.75591012510000
O -0.72091371610000  2.62508567210000  2.31473332530000
O -4.40429844680000  4.10015987720000  1.54750579720000
O  1.65858049130000  3.19300588190000  1.14673096110000
O  0.14499160270000  7.87496529620000 -3.65912111500000
O  3.18960126750000  1.35772397100000 -3.99617268320000
O  3.69950216820000  8.26738431000000 -1.14646427370000
O -4.35108647440000  2.58030325010000 -2.92335386920000
O -3.04227570790000  4.90954322820000 -2.79501587700000
O -1.76356965180000  6.07819818620000 -0.94082961130000
O -1.82496287010000  6.53907123990000 -4.84376932510000
O -0.75979748760000  3.09282312380000 -2.05208032800000
O  2.80937899190000  6.54301166570000 -3.49182272400000
O  0.26410192310000  1.04307801990000 -3.41607238670000
O  1.25280134870000  4.71409777120000 -2.16347726580000
O -0.19392199310000  7.57282108640000  1.80256733640000
O  1.11405164890000  5.76146091070000  0.43745411370000
O  3.72500538110000  5.42143388580000  0.36442617730000
O  3.11782030530000  4.05459018050000 -4.93673665110000
O -1.83957917080000  1.30932615680000 -0.05139654700000
O  0.09270037300000  8.38809031320000 -0.74925549350000
O -0.06536324400000  4.13054561710000 -4.89990599570000
O -1.44654908410000  1.75895630730000 -5.54679698830000
O  3.39577911460000  2.99916234490000 -1.53268933840000
H  0.05425721310000 -0.37433214560000 -2.08451475740000
H -0.48093569690000  0.16148129100000 -0.72695544020000
H  3.08493923160000  0.16566411760000 -0.56846629980000
H  1.55476884120000  0.48101205580000 -0.68952736880000
H -2.89147913680000  4.93963429610000  1.81453682880000
H -1.54932775210000  4.25165657730000  2.09917045850000
H -5.34498587430000  2.89376231770000 -1.23583304680000
H -6.21999127220000  4.26536839340000 -1.30131013630000
H -1.19599376480000  2.11126742430000  1.65328299310000
H  0.15615998620000  2.73945833060000  1.89517360020000
H -4.65420384610000  3.38172516260000  2.16919620200000
H -5.05272488800000  3.96410021310000  0.73755906140000
H  2.48960062980000  3.74861171760000  1.38778187130000
H  1.99127662120000  2.31513486990000  0.72400480160000
H  1.01321725920000  7.48360231690000 -3.67923510230000
H  0.05372404000000  8.33160860080000 -2.79773227650000
H  2.27723921450000  1.50280219590000 -3.74599487090000
H  3.25618216720000  0.41434267780000 -4.14418333450000
H  3.99091461990000  7.50348899710000 -0.55672431960000
H  4.05030507870000  9.06381994310000 -0.67084649710000
H -3.88136997620000  3.41602869650000 -2.91948342660000
H -3.73320342080000  2.02311662650000 -3.39556721640000
H -2.66273918680000  5.56673699090000 -2.10416099950000
H -2.61828136220000  5.24092204520000 -3.63240935280000
H -1.36281837120000  7.00192973300000 -0.89058754700000
H -1.91559827090000  5.71653893800000  0.01309749980000
H -1.82913642510000  6.93289741550000 -5.74243022540000
H -1.16773177930000  7.07492518820000 -4.29137164560000
H -1.56177796160000  3.70793509510000 -2.17660689770000
H -0.01242674810000  3.76343882610000 -1.86304247820000
H  3.31677644170000  6.97044276740000 -2.77144646150000
H  3.43173362930000  6.03716713390000 -4.07233349380000
H -0.27257027620000  1.71849774340000 -2.89573432350000
H -0.24343976930000  0.97313780160000 -4.26347208650000
H  1.88359479270000  4.04522234650000 -1.80198201200000
H  1.68719153210000  5.40757926100000 -2.74885802740000
H  0.49442426260000  6.94478766750000  1.58438164280000
H -0.90870907750000  7.03038136210000  2.08613770770000
H  0.85490746170000  4.88719283440000  0.80963719700000
H  0.77427352310000  5.69267718950000 -0.46610423310000
H  3.74726276240000  4.64166826330000 -0.20532494660000
H  2.76870694470000  5.64522254640000  0.41247024260000
H  3.09939286730000  3.08471615500000 -4.58713220930000
H  2.19519542540000  4.33642552940000 -5.01364042000000
H -2.74834205800000  1.40557547140000  0.24873095050000
H -1.66893984000000  1.94122749600000 -0.80132046980000
H  0.06956161600000  8.09720180160000  0.15810606120000
H  0.83898748620000  8.91778033870000 -0.81364738350000
H -0.00536879900000  4.03628822950000 -3.95646207920000
H -0.50695710020000  5.02798414360000 -5.03803334250000
H -0.90590331700000  2.49737744000000 -5.41725206270000
H -1.78488086610000  1.93103587560000 -6.43863906530000
H  3.79034206600000  2.78517765970000 -2.43791691030000
H  3.09074970180000  2.12988868850000 -1.20406204940000
81
Energy/monomer =  -0.294601  +-  0.0015517  eV
O  1.17960259280000 -0.59445531320000 -0.06600444330000
O -0.66932232830000  0.53448012620000 -1.41497779810000
O  1.01539008190000  4.39140252890000  0.81417378530000
O -0.59435744430000  5.24898766800000  3.68209996360000
O  3.03107920720000  3.94384520630000 -2.77459895820000
O  0.42104171460000  2.36260300010000  2.64287258680000
O  3.46225414070000  5.33817493880000 -0.24807840140000
O -1.89874106600000  7.57153674630000 -1.93701352250000
O -1.43709218190000  0.93320696230000 -3.95778485810000
O  1.50431782870000  7.41166415710000  0.68684877040000
O -2.81245359880000  4.02272810210000  2.57653768550000
O -3.92798269710000  5.25553533340000  0.51836243890000
O -3.48735611830000  7.77971594940000  0.42117875020000
O -1.81194317280000  3.58986636220000 -4.53537411310000
O -1.35168279560000  3.80404370030000 -0.79008279660000
O  0.85466132710000  4.77546712170000 -4.28950616120000
O -2.10361053710000  1.35949330790000  2.33185573690000
O -2.98002878330000  5.19608937570000 -2.57917235690000
O -1.17892617420000  6.25170572790000  1.13238420070000
O  3.86754074300000  3.65859869460000  2.09216850690000
O  0.50660972990000  6.10333820260000 -1.80078189840000
O -4.31338141000000  2.07762754810000 -3.70893671390000
O  2.36029860300000  1.51022731540000  0.96177798850000
O  2.10593820890000  5.87850819500000  2.94417729050000
O -4.76388061590000  3.37237355540000 -1.51963169190000
O -2.95960136910000  1.58134122050000 -0.17695124910000
O  1.22237811650000  2.42752172900000 -1.39700351090000
H  1.82630405050000 -1.27664961860000 -0.11734456790000
H  1.67594950020000  0.13767955650000  0.38767402650000
H -0.15192948620000 -0.14345390740000 -0.84453898670000
H -0.10826422690000  1.30709149590000 -1.55515978980000
H  0.74126558410000  3.54320590540000  1.24956173130000
H  0.30398565360000  4.57999438710000  0.12734693150000
H  0.32354081190000  5.49511455900000  3.91616328960000
H -0.72421968250000  5.65622378410000  2.78356587660000
H  2.28777078010000  3.27621114680000 -2.68197173710000
H  3.24712469860000  4.38069157450000 -1.91707273670000
H -0.42347629920000  1.83017125150000  2.45024110750000
H  0.17930069540000  3.16950416960000  3.14663988040000
H  2.64367067220000  5.08716613810000  0.07935199200000
H  3.64675101710000  6.22694474060000  0.04732084610000
H -1.11904897090000  7.05127467500000 -1.78559057780000
H -2.34457481000000  7.68149556000000 -1.08560938170000
H -1.73840286720000  0.27905708240000 -4.63970758330000
H -1.13927789540000  0.42822295930000 -3.17294358520000
H  1.21430888990000  8.20383589590000  0.19729991790000
H  0.68719434550000  6.84690417120000  0.92665294690000
H -2.04979337660000  4.40490007640000  3.03187713680000
H -2.64575131370000  3.09701163560000  2.54421598900000
H -4.52390821140000  4.78591229820000 -0.12030301040000
H -3.67515736080000  4.56453439380000  1.27889608570000
H -3.89041320360000  8.15970097460000  1.17738632750000
H -3.76810062820000  6.80046261700000  0.40978555840000
H -0.91952838520000  3.92001383100000 -4.28802528820000
H -1.66720688850000  2.65144226320000 -4.29880029810000
H -2.04444926990000  3.33990428080000 -0.29065610820000
H -1.90018000900000  4.39746057200000 -1.34760049750000
H  0.78567615310000  5.11182340890000 -5.14813685110000
H  1.65500689870000  4.28560828430000 -4.17401951970000
H -2.61422533500000  0.72327864270000  2.88837923640000
H -2.43097767050000  1.30690341980000  1.41036141840000
H -2.54083874250000  4.75006321940000 -3.34644075170000
H -2.77991544120000  6.17739038120000 -2.59993699170000
H -1.95607639710000  6.81711800740000  1.08988160890000
H -1.37949960170000  5.43100932470000  0.63766650120000
H  4.04357192430000  4.17891853060000  1.28108570160000
H  3.42091730180000  4.27610198080000  2.67038657350000
H  1.33124197730000  6.55055509770000 -1.58780674490000
H  0.74626809400000  5.57194300330000 -2.61451617620000
H -3.56080385640000  2.56881029210000 -4.02864445490000
H -3.96021164040000  1.27491251920000 -3.31342745990000
H  1.76810316380000  1.82513817610000  1.69813403050000
H  3.21086836440000  2.00841157260000  1.23349167410000
H  1.85826527140000  5.08727937560000  2.41845525820000
H  2.12241955710000  6.60954968420000  2.29215491700000
H -5.05006635980000  3.02393467610000 -2.40492450670000
H -4.18679292660000  4.11946911420000 -1.79926584660000
H -3.60522210720000  2.12314875940000 -0.73026044560000
H -2.36817975490000  1.18130285720000 -0.83302606070000
H  0.61475707600000  3.12982299140000 -1.02644847370000
H  1.76100324450000  2.04363835250000 -0.68755513960000
81
Energy/monomer =  -0.263825  +-  0.00155053  eV
O -0.19762078230000  0.68762490690000 -0.03238741430000
O  1.59365447040000  0.21815790780000 -2.06616087250000
O  3.62062111500000  2.13940949310000 -2.02850793620000
O  5.34670477100000  2.42620291800000  1.61642120280000
O -0.45858134580000  5.56502482550000  0.93321690090000
O  2.32172702280000  2.15499749870000  4.84992347590000
O  2.58542618910000  1.32117002610000  0.61270286520000
O -2.02029634060000 -0.79877356360000 -1.67623113050000
O -1.91082468780000  1.93800354970000 -2.42788504970000
O  2.34626691030000  5.01392222260000  0.57295847660000
O  4.08294459220000 -1.74889797800000  1.63429455790000
O  5.05752832360000  0.37233454940000 -0.18536868930000
O -0.00699846730000  0.36601947500000  2.68220697500000
O -1.95590736130000  3.83246164770000 -0.66631699240000
O  4.88661749220000  4.33512114470000 -0.71327435190000
O -1.50463619560000 -1.90045418220000  2.35699977040000
O  0.89443253870000  3.18637183230000 -0.81688874850000
O -0.37944183480000  3.20822644740000  2.65376548170000
O  5.19974789250000 -2.56467655500000 -0.76147440650000
O -0.24688889050000 -1.43831030540000 -3.41619879860000
O -0.38455442150000 -2.50711132920000  0.13365102750000
O -2.67927758980000  4.25277999570000  3.40960794620000
O  2.79870520020000  0.01624752020000  2.89045152170000
O  3.16272921600000  3.49170493270000  2.62066778940000
O  2.25120882210000 -2.03986376020000 -0.46068717870000
O -3.21168353110000 -0.38436536720000  0.67830873820000
O -2.91557017770000  2.28687917090000  1.43364765800000
H -1.00215685910000  0.43329085650000 -0.60176073540000
H  0.57838325990000  0.51939637460000 -0.58109495160000
H  0.90877901250000 -0.23152332130000 -2.65160836330000
H  1.56686829090000  1.12246186830000 -2.40469921290000
H  4.19509492710000  2.84075226870000 -1.64761079990000
H  4.20865620990000  1.36680812410000 -1.88303780820000
H  5.36023541760000  1.55180045370000  1.13999182290000
H  5.82102081600000  3.06523612770000  1.07086449520000
H -0.66605902910000  5.44583024330000  1.85767472820000
H  0.48603604940000  5.82558239900000  0.77892269600000
H  2.28164738070000  1.93136111970000  5.78641236000000
H  2.52041149510000  1.34226216130000  4.22972264700000
H  2.95720016580000  2.03484079570000  1.09762013680000
H  2.91348874770000  1.46316711890000 -0.30666628090000
H -2.76530783020000 -0.74332257950000 -0.98524730640000
H -2.00435900210000  0.05754815000000 -2.17250043840000
H -2.47937660390000  2.42293141590000 -3.02726328600000
H -1.96816510560000  2.51952298180000 -1.59593415790000
H  1.95779740870000  4.41963031720000 -0.06694608230000
H  2.54628002830000  4.59194550070000  1.39930983410000
H  3.85916582480000 -1.07021528620000  2.33097775860000
H  3.17898872210000 -2.11913935430000  1.41172362890000
H  5.51550333880000 -0.42247202200000 -0.52900443920000
H  4.21133678210000  0.11209276400000  0.28226110710000
H -0.26322943350000  0.61153843310000  1.72745636380000
H -0.63273886100000 -0.37304197020000  2.91290386870000
H -2.30020081230000  3.18783195370000  0.01073003160000
H -1.54177526760000  4.54593995830000 -0.09404568870000
H  5.00971800340000  4.79123062720000 -1.54021627480000
H  4.16574976450000  4.84658679680000 -0.27991651910000
H -0.92521256710000 -1.96633657080000  1.51913112230000
H -1.49577927720000 -2.81011640430000  2.61430161850000
H  0.63252032620000  2.27962703500000 -0.57830719460000
H  0.01441854390000  3.62669933260000 -0.98185122640000
H  0.04894444590000  3.44874815470000  1.85353226170000
H -0.11147913570000  2.33840982800000  2.92800922780000
H  4.85224848610000 -2.36726547920000  0.16846782540000
H  5.20848087670000 -3.50897680500000 -0.74989073830000
H -0.55917758050000 -1.84042947630000 -4.22751587790000
H -1.06129417730000 -1.52524472400000 -2.74543061400000
H -0.80397532280000 -2.20145544050000 -0.66505601400000
H  0.64291070760000 -2.49331004080000  0.03692299850000
H -1.77940373730000  3.94270044890000  3.48337437720000
H -3.06763666290000  4.01743060730000  4.27896632770000
H  2.95531354380000  0.49233452960000  2.04084812340000
H  1.81142687160000 -0.13556509010000  2.89567954740000
H  2.81817317980000  3.26764625630000  3.52974362990000
H  4.12407843730000  3.22311117460000  2.58603081390000
H  2.19617405870000 -1.18583986490000 -0.99567721100000
H  3.05635045640000 -2.48843334320000 -0.79548281440000
H -3.33739648590000  0.55879512180000  0.94305476520000
H -2.86120664300000 -0.89078990360000  1.43378772000000
H -2.03436450080000  2.09243043560000  1.81043351440000
H -3.27455593600000  3.05452131920000  1.94700903940000
81
Energy/monomer =  -0.24209  +-  0.00143323  eV
O -0.36016371790000  0.68810627730000  1.93043639320000
O -1.01322524060000 -0.74689167060000 -0.20149129910000
O -3.91557001510000  2.98362129520000  2.45719430510000
O  0.18211738040000  5.99320896440000 -0.05236567580000
O -1.08049836930000  3.69212711160000 -0.83083103900000
O  3.17532874500000  5.36399120910000  4.65329278990000
O  1.53978675680000  2.33784965140000  0.95612779090000
O -3.46015548690000 -0.72559642730000  1.14423837510000
O -2.54356059190000  1.80953668480000  0.30328672470000
O -1.05805037440000  8.28083476020000  1.16735136030000
O  2.37602856820000  0.00091740420000  2.63395481910000
O  4.52320485600000  1.20781692520000  1.56413938470000
O  0.39102315340000  3.61258826880000  4.38661268150000
O -0.18474232360000  1.51104747450000 -3.62680698360000
O -0.31709201380000  6.85028094850000  3.18158927650000
O  1.98975995880000 -0.00008148910000  5.57790993240000
O -1.90234826540000  4.84337783380000  2.00741693390000
O -0.67390980110000  0.40019580320000  5.29488207300000
O  1.67133885440000  3.77718012050000 -1.39900112920000
O -0.38671875040000 -2.14511066020000  3.83491216440000
O  0.82190130370000 -1.91992773970000  1.32363231550000
O  0.87367998280000  6.19331184280000  5.65589538810000
O  4.28005526110000  3.26418802000000  2.84497693540000
O  1.49434767630000  4.77412568270000  2.24937792770000
O  2.71212720150000  2.51996875360000  5.49394350490000
O -2.86332938170000 -1.12269030330000  4.26185170060000
O -1.99864251220000  2.19806197850000  3.90935234720000
H -0.52338558410000 -0.19487573770000  1.48373806120000
H  0.46095690300000  0.47273270310000  2.44662422220000
H -1.33374498350000 -0.29083117980000 -1.00449781990000
H -1.89545773760000 -1.10246391740000  0.13029058010000
H -3.61998457590000  2.39301866930000  1.75063136200000
H -3.50054484740000  3.82351561130000  2.20813491990000
H  0.84824659290000  5.51130530480000 -0.61043691630000
H  0.56039849470000  5.70453909070000  0.79604187140000
H -0.16958043450000  3.47427280090000 -1.11776560300000
H -1.30160969390000  4.52185539470000 -1.22739544000000
H  3.37871375040000  4.61078767760000  5.22624070920000
H  2.39630015690000  5.78141653280000  5.06569642800000
H  2.28069090590000  1.75034264790000  1.28215625610000
H  0.77486056930000  1.81566633080000  1.15545703080000
H -4.05054213620000 -1.12791721270000  1.82130491450000
H -3.57474573130000  0.21104871740000  1.00924784710000
H -2.02310974610000  2.56623503400000 -0.03714946810000
H -1.82605320950000  1.27408103440000  0.82277390350000
H -1.99671040550000  8.08291525100000  1.19903306370000
H -0.73061719290000  7.61052140850000  0.49800741150000
H  3.22549624500000  0.23943638230000  2.17856148400000
H  2.02090215980000 -0.81994798640000  2.16405442980000
H  5.43319113960000  0.97924206540000  1.31170022820000
H  4.71716848320000  2.15954014990000  1.81800159890000
H  0.66859382570000  3.92902917480000  3.50094066540000
H -0.51123200060000  3.13929500300000  4.19537272080000
H  0.20622974970000  1.20581385210000 -2.78044880190000
H -0.33326514060000  0.76490147750000 -4.20123299390000
H  0.58793666430000  6.69053503310000  2.92389787420000
H -0.57350974700000  7.52978918160000  2.49902476600000
H  2.38581785380000 -0.01371948350000  4.67592482580000
H  2.05923592260000 -0.90560564030000  5.99583874320000
H -1.44281818440000  4.46449078310000  1.23203831820000
H -1.28389448000000  5.48943923240000  2.42194986450000
H -1.23508630160000  1.05117870780000  4.92101840160000
H  0.24493588820000  0.57393555380000  5.21958462300000
H  2.20070912210000  3.32202433940000 -2.07461497450000
H  1.80112396780000  3.28659470120000 -0.51926796820000
H -0.34039335000000 -1.35697708330000  4.33441936760000
H -1.33802793140000 -2.46091965580000  3.81768048600000
H  0.37579836820000 -2.08457118580000  2.16033020410000
H  0.14212859400000 -1.62821659160000  0.71058777260000
H  0.15339604030000  6.72433944890000  5.31236405530000
H  0.57875085240000  5.24617096930000  5.47837439100000
H  3.92195789680000  2.75288581440000  3.64006032140000
H  4.30680597640000  4.20780627020000  3.20856716550000
H  2.09620712110000  4.90987409900000  3.05708827440000
H  1.93804151720000  4.04447346590000  1.70188515240000
H  1.82362558700000  2.81265867710000  5.12273193610000
H  2.56131774600000  1.64284831710000  5.86162405700000
H -3.72800512260000 -0.90074423430000  4.68871632960000
H -2.20667039670000 -0.64571421110000  4.81100208750000
H -1.51040455850000  1.68536977080000  3.20754990720000
H -2.79012082640000  2.52463041690000  3.38532633680000
81
Energy/monomer =  -0.267193  +-  0.00182856  eV
O -1.36805308250000 -1.51990698460000  0.09032310460000
O -0.15250527890000  0.86916610580000 -0.93821711160000
O -0.90290896950000  1.26994718770000  2.09293299750000
O -3.80414630120000  1.81835716350000  3.01464105890000
O -3.72745595030000 -0.15712028420000  0.71290465510000
O  3.74185124560000  3.52475059730000  2.79049042760000
O  0.98225626480000  4.46190089940000  3.14746024370000
O  0.06063836990000 -2.98193969030000  3.13377818060000
O -3.67292710580000 -0.61839748830000 -1.83503606480000
O -2.16994938570000 -0.49464934540000  5.70962044880000
O  4.44803863800000  1.90182641960000  0.75565125450000
O  0.51207593830000  3.56579078710000 -1.24206032670000
O  0.90358004670000 -0.21975135350000  3.78239122310000
O -2.30576050920000  1.88401946050000 -2.00559647760000
O -1.52328955630000  2.20613109030000  4.44458589570000
O  3.41582681480000 -0.48541359690000  1.91113878230000
O -4.64523787730000 -0.28220970110000  4.94152649800000
O -2.03322312370000 -1.06630240120000  3.05478099340000
O -3.08185289030000  2.51313724480000  0.54147716880000
O  0.97705964420000 -1.42714432900000  1.17688317160000
O  3.07564820750000  2.32421392600000 -1.59381157380000
O  2.90920149410000  1.29964549500000  4.61145682960000
O -0.93343841250000  4.30170511680000  1.16076419300000
O  0.90027365120000  3.10947310950000  5.63992329330000
O  1.69946130680000  1.73101541640000  1.55738131660000
O  3.77768493050000 -1.32378468530000  4.51846194140000
O -0.08451666550000 -2.06188913910000  5.79565675150000
H -1.92396837000000 -1.54729910750000 -0.69984703460000
H -1.83574349500000 -1.05871036750000  0.78080026680000
H  0.77367811490000  0.73765302410000 -0.69206540770000
H -0.52177572970000 -0.02973417040000 -0.73067850700000
H  0.04683563970000  1.36256767180000  2.09712482840000
H -1.19508901690000  1.70080229500000  1.28164504260000
H -3.49988254920000  2.16354220280000  2.10019557260000
H -2.99081273750000  1.98710414010000  3.58808918480000
H -3.60530552290000  0.76674067290000  0.93602039050000
H -4.00335371700000 -0.68653212420000  1.51537116070000
H  4.13299191590000  2.87751716270000  2.12815758250000
H  4.33682991810000  4.28561671690000  2.70570300710000
H  1.88977607890000  4.07102233200000  2.88047923320000
H  0.95542494510000  4.30976515520000  4.14622467120000
H  0.12873091670000 -2.99706303730000  4.11165210680000
H -0.73213431200000 -2.36843317860000  2.95487026090000
H -3.69678429060000 -0.39775529930000 -0.89981987000000
H -4.58995133130000 -0.88796684940000 -2.07241982890000
H -2.10865302960000  0.47682903840000  5.56094730970000
H -3.10505577830000 -0.61936268740000  5.67260830180000
H  4.28296349420000  0.92389169970000  1.10417544570000
H  4.11586543300000  1.94076832770000 -0.15274398760000
H  0.11272093590000  2.72595854730000 -1.45098644030000
H  0.21414333030000  3.75557521910000 -0.33188873440000
H  0.59204435530000 -0.53266708850000  2.90459577950000
H  0.52692869020000 -0.72730934470000  4.48690082160000
H -2.91014154170000  1.25731488260000 -2.47520668400000
H -1.45697398000000  1.40147487240000 -1.77899989600000
H -0.70504124910000  2.46311668840000  4.95757767720000
H -1.25037104630000  1.97894851760000  3.46616825910000
H  2.49626775860000 -0.80033645550000  1.61789169870000
H  3.56255548250000 -0.97979407330000  2.76562690650000
H -5.61756635470000 -0.36865962080000  5.04020384150000
H -4.61692729090000  0.40358406620000  4.24429956430000
H -1.67688056050000 -0.21893387780000  2.78718217490000
H -2.28063560870000 -0.89482770630000  3.96552214120000
H -2.42783922760000  3.17586707060000  0.82779993370000
H -2.81048503920000  2.37855063200000 -0.41182563940000
H  0.21823561750000 -1.45896084840000  0.51931952940000
H  0.68998641550000 -2.20351554550000  1.76841412840000
H  3.41406112730000  2.37808870050000 -2.46636592230000
H  2.31144395260000  2.87094292540000 -1.47329250010000
H  3.03752159370000  2.00174694790000  3.90139034340000
H  2.20494429890000  0.66180363440000  4.30609788000000
H -0.96766598210000  5.18477748500000  0.76341002060000
H -0.28245820460000  4.29288103340000  1.87441743730000
H  0.78946160770000  3.48936675030000  6.47409743830000
H  1.69519501950000  2.60204093640000  5.55042184500000
H  2.43511802440000  2.15164054000000  1.10977831240000
H  2.12835523600000  1.06773541760000  2.14062902580000
H  2.85868655390000 -1.69674556820000  4.65016882220000
H  3.72753093030000 -0.39717240150000  4.80419509080000
H  0.21260679280000 -2.63495447600000  6.55985818050000
H -0.96066231050000 -1.79218120030000  6.01407509630000
81
Energy/monomer =  -0.271653  +-  0.00159607  eV
O -0.58466490360000 -0.64496294560000  0.96480544370000
O  1.16697114020000  1.41630118560000  1.90698050470000
O -2.38179526520000  0.86010022680000  2.20024741720000
O -3.80257643520000 -2.38637786560000  6.17770833530000
O -5.11879068980000  0.15841029630000  4.06962012420000
O  1.55510864200000  1.41707892580000  6.03854579950000
O -1.95290309160000 -0.15275686280000  6.32587728550000
O -0.42839022030000 -4.08857368920000  2.48206853510000
O -5.25143444410000  1.64616530130000  2.15898877070000
O  0.05192332120000 -3.25448027130000  4.91707643190000
O  4.21477504880000 -2.11105754940000  5.17037658000000
O  3.62748269070000  0.49434143320000  1.25858724450000
O  0.43370265170000 -0.98608643340000  3.75754352100000
O -4.74802168460000  3.55868529110000  3.99235259910000
O -5.09479080770000  3.28792538930000  6.72897022410000
O  2.53729204510000 -3.05562400890000  3.27530077780000
O -1.50728335260000 -3.09805089680000  7.05250649270000
O -3.16917874270000 -1.75986710140000  3.42644668470000
O -2.60158027610000  2.32188077830000  5.42305008540000
O  2.02264298460000 -1.78944600080000  1.00755398900000
O  2.98480587000000  0.05026881330000  4.13743112540000
O  2.17922424600000 -2.64720404670000  7.25679503450000
O -4.71975531650000  0.48394094790000  6.77051335180000
O  0.77849723440000 -0.39808327020000  8.03935081260000
O -0.49866649900000  2.02060349310000  3.91392046470000
O -2.28067665080000 -2.76416494460000  1.10141807940000
O  1.64636332110000 -5.82354817560000  2.75692106030000
H -1.11858766200000  0.07220864340000  1.36254546350000
H -1.23852191410000 -1.38306160120000  0.91979956620000
H  0.73732831220000  1.76193531410000  2.67435858810000
H  0.46356927050000  1.25558790140000  1.25985353280000
H -2.02055988310000  1.60132832990000  2.84409419290000
H -3.13703224670000  1.30162422930000  1.89252314910000
H -3.73731434610000 -2.20870503230000  5.19947171140000
H -4.14689642020000 -1.64909202870000  6.65644319760000
H -4.72772982510000 -0.69702438190000  3.83820492700000
H -5.18747289720000  0.18004176150000  5.06560262330000
H  2.18536921780000  0.92808231480000  5.44768222770000
H  1.39207416360000  0.75453395320000  6.71232967380000
H -1.17268601420000 -0.10090207610000  6.92856139190000
H -2.13036405040000 -1.09897222360000  6.29305019430000
H -0.42561877160000 -3.79936792400000  3.44511261110000
H -0.00936244520000 -4.95979380620000  2.62793106430000
H -5.21628086960000  1.16762461640000  3.00685188340000
H -5.83038374970000  1.12709647910000  1.58036752520000
H -0.57413457210000 -3.36078773230000  5.62918101890000
H  0.19643950940000 -2.31071508490000  4.73875365740000
H  5.16304525770000 -2.30626395870000  5.13162762430000
H  3.78791828240000 -2.68217316730000  4.51219934780000
H  2.71748163760000  0.91408046680000  1.24947014430000
H  4.29818936290000  1.14953114480000  1.11273534770000
H  1.28576575480000 -0.54533688730000  3.86722388550000
H  0.29578793950000 -0.70995641300000  2.75653681540000
H -4.97992224200000  3.16349239100000  3.14410822630000
H -3.85241432300000  3.30606277370000  4.27816730240000
H -5.74889916230000  3.75350957140000  7.21700914640000
H -5.44031788560000  3.21542085400000  5.79967888630000
H  2.62046793980000 -2.71218563280000  2.34699670900000
H  1.65648565940000 -2.84486297660000  3.59624670880000
H -2.46209060400000 -3.12813540930000  6.99563246280000
H -1.21631403540000 -2.84827820530000  7.92203448450000
H -2.69892860320000 -0.87997635340000  3.50998455650000
H -3.10855976680000 -2.04080694740000  2.48758161820000
H -3.23703419340000  2.62614144000000  6.12985119460000
H -2.45280499060000  1.31135449760000  5.49958408570000
H  1.26104878280000 -1.26747820830000  0.75448928530000
H  2.78334200630000 -1.21384800780000  0.84792374140000
H  3.56978434260000 -0.71342917940000  4.30087789080000
H  3.12456815990000  0.37842469700000  3.22663887690000
H  1.64487371940000 -2.83200790720000  6.45500855010000
H  2.91529418160000 -2.25533514700000  6.81410658170000
H -5.03360628680000  1.36955831990000  7.01051978620000
H -3.76189122480000  0.62681640860000  6.78870009040000
H  1.17991648270000 -0.15932181530000  8.81671530410000
H  1.04397098900000 -1.30590411200000  7.82939062430000
H -0.03482334000000  1.56261550990000  4.61667606680000
H -1.30739688390000  2.33855554430000  4.39872336100000
H -2.69136984450000 -3.39644611420000  0.46913336900000
H -1.62866790920000 -3.27300198060000  1.60535586080000
H  2.01519951480000 -5.78338508750000  1.85472739500000
H  1.92417885750000 -4.94936198280000  3.23137715840000
81
Energy/monomer =  -0.252964  +-  0.00236415  eV
O -2.18144081800000 -0.51179309200000 -0.24237602530000
O  0.26393431850000  0.17034995220000  0.86732045480000
O -0.90688930770000  2.82840173350000  1.62070032680000
O -3.93709977680000 -4.85967293350000  5.66868118480000
O -5.23341717380000  0.37959106890000  5.13947221430000
O -2.25193900540000 -2.25442218860000  3.91907054390000
O -1.83409234600000 -1.63969739700000  7.30930502840000
O -3.60788611190000 -1.82074289410000  1.55770011920000
O -4.39096892420000  2.87818069130000  4.46956352330000
O -5.92479552650000 -0.90142543420000  2.73877420670000
O -1.35394440540000 -4.13509303680000  1.95420397640000
O -0.35239741400000 -0.03680704150000  4.97605954370000
O -4.27269071050000 -2.03620949860000  5.69773675650000
O  0.23087483250000  4.27381730440000  3.54377612440000
O -1.33308676340000  2.43782422100000  4.78326178240000
O -4.00029742130000 -4.79687315620000  1.58918003610000
O -5.37583895130000 -3.80002086530000  3.46496634340000
O -4.56069885320000  1.53587849850000  2.25319077420000
O -2.10023342700000  0.95527466320000  7.48048434640000
O  0.58554640840000 -2.49937514260000  1.44805874550000
O  0.52436017790000 -2.39506326780000  4.00746823300000
O -1.24161199360000 -4.96887921930000  4.63997152150000
O -4.64518411420000  0.80503823260000  7.63907578910000
O -0.21148231290000 -3.44901623080000  6.60220530610000
O -2.90160495680000  0.32192675750000  3.76098895270000
O -2.69985250940000  2.06572883340000  0.06412398810000
O -0.66462055420000 -2.58049997210000 -1.33457063850000
H -2.67284763090000 -0.92716520500000  0.47916507960000
H -1.89323286230000 -1.24074756950000 -0.89381752470000
H -0.58954362390000  0.03167830050000  0.46715732070000
H  0.63658209850000  1.11721837410000  0.78528840820000
H -1.70546482500000  2.61650759150000  1.02968836400000
H -0.79002782000000  2.12370856670000  2.20307388250000
H -4.30187672630000 -4.14150440790000  6.22902656370000
H -4.67454408180000 -5.25412397980000  5.21056549740000
H -4.36395862420000  0.65460228390000  4.79256732950000
H -5.21179978980000  0.58975696440000  6.07606633900000
H -1.33742349340000 -2.59166020290000  3.67387784260000
H -2.76872759560000 -2.37246824310000  2.99170538730000
H -1.19469400160000 -2.42743890820000  7.09218662650000
H -2.68561583830000 -1.78354141620000  6.88486826680000
H -4.31517067550000 -1.45551906720000  2.08678897000000
H -3.94027173940000 -2.68345520370000  1.25385018400000
H -4.53858097690000  2.55782789500000  3.55114222410000
H -5.09921699500000  2.52520891250000  5.03673861740000
H -5.77674051310000 -0.09484773640000  2.16634956160000
H -5.95074031110000 -0.42813899720000  3.57106133970000
H -2.26468815050000 -4.19736779200000  1.54772552800000
H -0.76042459660000 -3.57580439810000  1.38250135740000
H -0.66711119590000  0.89058061330000  5.06589209470000
H -0.99044689560000 -0.61541461960000  5.41754989150000
H -3.47474217110000 -2.15588055510000  5.14504092380000
H -4.69413878390000 -1.18692166380000  5.29808142890000
H  1.10642766150000  4.00079248000000  3.78297092810000
H -0.01072090100000  3.79198881780000  2.71624829470000
H -2.27918776590000  2.75728797780000  4.97980137530000
H -0.75472054410000  3.19776963050000  4.52073683850000
H -3.97414173020000 -5.74091391790000  1.51314109250000
H -4.53426980300000 -4.49143710880000  2.38787057220000
H -4.71085795310000 -3.56334845610000  4.15111141670000
H -5.72566394570000 -2.89218323500000  3.21554099440000
H -3.86862726260000  1.05167405450000  2.79542157050000
H -4.09845288990000  1.75358234370000  1.42002580540000
H -1.29789178830000  1.49034916730000  7.33080470590000
H -1.84182685560000  0.08331485450000  7.72762136630000
H  0.57262552480000 -1.52607878200000  1.30021462060000
H  0.60387823470000 -2.59824971090000  2.45136430760000
H  0.43792445230000 -2.89869964460000  4.88631724760000
H  0.30855444600000 -1.46857083570000  4.27417521990000
H -2.21700136490000 -5.09650645810000  4.74814718050000
H -1.23296083830000 -4.62884832520000  3.69766667750000
H -5.06842434190000  1.16095028600000  8.37388287230000
H -3.71096085770000  1.10215011100000  7.75570987170000
H -0.79165848850000 -3.98081092270000  5.99213482280000
H  0.39750002950000 -4.03151657600000  6.99317711400000
H -2.52813558190000 -0.56381478350000  3.69346980150000
H -2.05878283350000  0.83928700930000  3.90459396080000
H -2.61870349980000  1.08979269200000  0.01676047230000
H -2.95390647950000  2.50195674280000 -0.76186610220000
H  0.11495658650000 -2.50858644230000 -0.69385421020000
H -0.32383136200000 -2.93305424430000 -2.10523375370000
81
Energy/monomer =  -0.276488  +-  0.00144731  eV
O -1.82858526150000  0.55483890690000  1.60923019600000
O  0.87133419930000 -0.65845093430000  0.83117353800000
O  0.89075873190000  1.63756238570000  2.33198951680000
O  0.92812681240000 -2.94692599170000  8.25221175990000
O -4.82828317590000 -1.52859909690000  7.61588894360000
O  0.11510313270000 -0.43668707400000  4.18857933160000
O  1.05557140600000  0.38421539380000  7.71103537640000
O  0.70017944770000 -3.87270317490000  3.46303118760000
O -2.14404500070000  4.01653814620000  6.31239036770000
O -3.52068296920000  0.42039879090000  9.07141369690000
O -2.39369667800000  0.12628027220000  5.61482141690000
O  1.13497316130000  1.96427996410000  5.48931973450000
O -1.41408722460000 -2.24958243700000  9.25047056560000
O -0.95344311490000  3.02339115670000  3.97110781650000
O -3.97481768020000  2.10304202780000  4.82579316510000
O -2.59964192250000 -2.40518360340000  6.46258199490000
O -0.39658158180000 -3.53821076020000  5.92219936670000
O -3.89297091260000 -0.92196395770000  3.21991992900000
O -1.49927626500000  1.58816219300000  7.71387695560000
O  3.01528441070000 -0.68106134430000  4.07824356030000
O  3.42800668830000  1.89985769150000  3.45232784190000
O  1.94260389610000 -1.70630267230000  6.27694938820000
O -5.49573217380000 -0.32381635280000  5.32692625280000
O  1.97463825740000 -1.25133700710000 10.02582633060000
O -1.32792137470000 -1.77477187970000  2.58310246370000
O -4.07359192630000  1.89802765190000  2.01193606650000
O  2.72513749190000 -2.65422517910000  1.88283815750000
H -1.36920940110000 -0.22041441230000  1.99733146270000
H -1.05710154540000  0.98289650610000  1.18389004980000
H  1.63376197120000 -1.20098283970000  1.10408003110000
H  0.09496511230000 -1.16124445690000  0.95985313570000
H  1.81853160890000  1.81302421840000  2.55035996400000
H  0.80295008560000  0.74288293690000  1.97180590290000
H  1.64017676460000 -2.58357755840000  8.78300200260000
H  0.10718149900000 -2.74146681670000  8.71766000430000
H -5.60676965740000 -2.00314275540000  7.69505324540000
H -4.97769860900000 -1.00312016260000  6.81733906260000
H -0.39276534990000  0.28573649010000  4.56331866500000
H  1.06956520310000 -0.13412837920000  4.23768568020000
H  1.24559971270000 -0.53669072530000  7.34231052380000
H  1.20922359350000  1.05747910380000  6.97490711610000
H  0.71605363810000 -4.82890212600000  3.60922137180000
H  0.24312540790000 -3.46127550390000  4.24072792810000
H -1.53772115800000  3.88486980570000  5.60067698990000
H -1.80417916850000  3.41386760610000  7.03432950980000
H -3.97426886200000  0.71466646350000  9.86514096670000
H -4.18538581790000 -0.17274287690000  8.61746125830000
H -3.04669587760000  0.68930929990000  5.17329471770000
H -1.95312240400000  0.73097024350000  6.27160826120000
H  1.92342095250000  2.12777747340000  4.89296574570000
H  0.45882707410000  2.47609621320000  5.03813404670000
H -1.64882954240000 -1.32900517090000  9.52439731130000
H -1.89291863470000 -2.42370772630000  8.38967737440000
H -0.62295160130000  2.31556610880000  3.39271342040000
H -1.83650377180000  2.82067132340000  4.25736572110000
H -3.76997835210000  2.82940587030000  5.41847229990000
H -4.32518893260000  2.40546339480000  3.95334352620000
H -3.41316583290000 -2.29335437800000  7.00987155540000
H -2.47547487300000 -1.53030901720000  5.99070707130000
H -1.32743630660000 -3.18073821210000  6.08392738700000
H  0.07964840650000 -3.54763151080000  6.73696238530000
H -3.91422715920000 -0.11022103860000  2.67470963380000
H -3.05652256780000 -1.35322119870000  3.04765497950000
H -2.19141424790000  1.13131398770000  8.28465143930000
H -0.61505421160000  1.08140717540000  7.85425680780000
H  2.77042820210000 -1.36323360900000  3.36638569400000
H  2.69455639810000 -1.04548667130000  5.00155130000000
H  4.29130318160000  2.22716519830000  3.09759295790000
H  3.65725717750000  0.96217846710000  3.61629344890000
H  1.10570191460000 -1.93079126050000  5.91777876320000
H  1.89847243090000 -2.35483569790000  7.01578382760000
H -4.90308792460000 -0.62820032870000  4.59744972580000
H -5.47707286730000  0.64516880810000  5.13566910530000
H  2.08085313600000 -1.11181680500000 10.98879315250000
H  1.53687942350000 -0.42575305120000  9.78800502130000
H -0.85673573170000 -1.40438555920000  3.37869507500000
H -0.84259299030000 -2.58669292980000  2.55597865650000
H -4.59031905460000  2.28575535150000  1.30535779180000
H -3.24862602060000  1.47234464210000  1.60511673860000
H  3.50922306390000 -3.00790674160000  2.22790837130000
H  2.02749446890000 -3.27848848610000  2.18255711960000
81
Energy/monomer =  -0.246892  +-  0.00294417  eV
O -1.20637519100000  0.10178332960000 -1.78535570400000
O -0.04619577470000 -0.37236894670000  0.50197843790000
O  1.24814915100000  2.02496134140000 -2.43951755120000
O -2.21535895200000  3.88353509940000  1.73486283010000
O -0.33119009300000 -0.70811355850000  7.40051728630000
O  0.49117742070000  0.92334997000000  4.20009368890000
O  2.30252185140000  3.51918784340000  3.32838935980000
O  1.94473914690000  1.38540334760000  6.76982364830000
O -0.24296959460000  4.14440331800000 -1.19307176920000
O -3.01442606760000  2.44161330110000 -1.16707737430000
O -2.00870485980000  1.45882295540000  6.50289706700000
O  1.46060090230000  6.02901216500000  0.06220839150000
O -2.59291420460000  5.11152505060000 -0.46237083210000
O -0.59511146910000  6.25650282530000  2.20975551870000
O -2.13608522730000  1.39357715670000  1.28222428770000
O  0.13808540470000  3.17801375030000  6.45359856100000
O -1.44506677730000  3.27772113080000  4.13554920480000
O -0.80879254210000 -1.50538133220000  3.90123479140000
O  0.72925773780000  5.19571100720000  4.84865335280000
O  1.75399090740000  1.70592144830000  0.14899874540000
O  3.32042780740000  4.53209684160000  0.92010600960000
O  2.93594300940000 -0.52668563720000  5.23530286500000
O  0.83917264940000 -2.74860687060000  5.83735724060000
O  2.50696722210000  0.45690854610000  2.48011565140000
O -2.60487418390000  0.45927642660000  4.01301753680000
O  0.30669931090000  3.57751391960000  1.40526954010000
O  1.08580505170000 -2.30886533450000  2.21309116140000
H -2.06596625890000 -0.32638895500000 -1.92191617190000
H -0.82425271280000 -0.28265363870000 -0.90817456130000
H  0.20027671800000 -1.11045811940000  0.99896631710000
H  0.63863511880000  0.34036586670000  0.61375209640000
H  0.49478515230000  1.46084904130000 -2.70981050180000
H  0.74138308110000  2.90097749780000 -2.28301431770000
H -2.17957488580000  3.94409108750000  2.68639027850000
H -2.22712122350000  2.95587248580000  1.44055467540000
H  0.11830477770000 -1.48120240710000  6.97208335580000
H -0.50475035740000 -0.93386107980000  8.33367525030000
H -0.29590656480000  1.52293277190000  4.28439638750000
H  0.91284635410000  0.94687794740000  5.06041834740000
H  2.64061190090000  2.67741544200000  3.58381232230000
H  1.48484904430000  3.30932866790000  2.87637081050000
H  1.57104960500000  2.28522862900000  6.56828988090000
H  1.27496917860000  0.95084327390000  7.35814995010000
H -0.41611558380000  3.76548411350000 -0.26816690170000
H -0.96112833010000  4.83590552120000 -1.19600204790000
H -2.73120185630000  3.34588388780000 -1.17195464570000
H -2.37723954960000  1.81802875970000 -1.64030078190000
H -1.52715264970000  0.74574033170000  6.94385582920000
H -2.55535658230000  1.00655316300000  5.84060467190000
H  1.06112012000000  5.56276769160000 -0.66488436350000
H  2.27762992830000  5.61921004220000  0.40173984600000
H -3.03644123260000  5.95994686580000 -0.67451220760000
H -2.76751282480000  4.79649383760000  0.55888489430000
H  0.02181750290000  6.67829360670000  1.60164697880000
H -0.76965672470000  5.39032749510000  1.82374953910000
H -1.39124363020000  0.80186641620000  1.13598831580000
H -2.59408971310000  1.44224574870000  0.40909427970000
H  0.00451135370000  4.09581121030000  6.23941183910000
H -0.74725486190000  2.77125721850000  6.50632279890000
H -1.94856381230000  2.66852261460000  4.72321353150000
H -0.59582334680000  3.49950425140000  4.59394186270000
H -0.18690634210000 -0.75049655730000  3.96461351360000
H -0.37517853590000 -2.17977265240000  3.31306843880000
H  1.34594526310000  4.58616993710000  4.35293388230000
H  0.29331585170000  5.76837830860000  4.18220603580000
H  1.20949542060000  2.50217109660000  0.54568722160000
H  1.67810700330000  1.80941811700000 -0.86972489190000
H  3.18010168380000  4.23064898260000  1.85041804590000
H  3.29720282730000  3.60144528180000  0.59496156340000
H  2.59473691730000  0.15451171070000  5.90918695650000
H  3.21109819800000 -0.07361824460000  4.41249576780000
H  1.70331101700000 -2.28676834730000  5.86460561710000
H  0.23958681720000 -2.18445505970000  5.31481449630000
H  1.66920146570000  0.56593988240000  2.96217168660000
H  2.51799599190000  0.87674993620000  1.61128702770000
H -2.52598813320000  0.78178561020000  3.09159637920000
H -1.94213427230000 -0.30587633710000  3.96952807950000
H  0.79201290580000  4.44444258730000  1.24077943640000
H -0.57807638510000  3.85357935540000  1.76370437770000
H  1.48532294600000 -3.18463855030000  2.36072824260000
H  1.65506421080000 -1.60402297460000  2.64714627600000
81
Energy/monomer =  -0.256177  +-  0.00160558  eV
O -2.00755945110000 -0.67064730410000  2.35772776900000
O  0.29494811000000 -0.15807236360000  0.54050976840000
O  4.07389629230000  2.37588418500000  1.75504142270000
O -2.52828281000000  6.31596375040000 -0.02936768880000
O -2.64051906960000 -0.82480627870000  5.86261893800000
O  3.18419731980000 -1.29132840950000  5.08580996230000
O  1.75654202070000  0.68064673940000  6.27310790980000
O -0.47515905730000 -1.17580383300000  7.27895874450000
O  1.21915157950000  3.28899153520000 -0.81429916660000
O -0.79657155860000  2.15152458250000  0.72048613710000
O -0.98265382290000  2.11239573350000  5.96077432590000
O  3.80207207380000  4.90667573030000  2.74400951440000
O -3.59211165020000  1.86817240600000  2.22358967600000
O -1.07818359180000  5.57721596270000  2.44611963450000
O -1.30273014100000  3.11163825920000  3.28123185630000
O  1.31845366080000  3.43718872420000  6.80666710330000
O -2.93260937220000  3.66720654740000  0.05606367180000
O  1.38989563240000  2.64867480020000  3.29459169490000
O  3.29579941900000  3.41853983030000  5.00970040050000
O  2.62904618790000  1.01498262000000  0.14303001510000
O  4.32581372710000  0.94860226750000  4.03923396600000
O  0.67127672740000 -2.26196565440000  5.14527998210000
O -1.81426033270000 -3.05416336750000  4.15289397110000
O  2.15507157950000 -0.20394207780000  2.71307835980000
O -3.55546360720000  1.71740108010000  5.02280262300000
O  1.25334757160000  4.83499218180000  1.43655243760000
O -0.03978617760000  0.12859955200000  4.08333957890000
H -1.31230571750000 -0.35398861840000  2.98958973890000
H -1.54552570330000 -0.80157949670000  1.49660730570000
H  0.80071408610000 -0.56478875940000  1.29055675460000
H  1.07564344310000  0.30522390320000  0.15288428700000
H  4.33827817050000  1.77090784660000  2.46789131940000
H  3.73594045240000  3.17167559140000  2.18657121050000
H -2.06159199410000  6.43519143530000 -0.86264322940000
H -3.10037461610000  5.49747906540000 -0.15216228840000
H -3.06520007380000 -0.08700238250000  5.34765722310000
H -2.70134066130000 -1.54156446020000  5.25383207230000
H  2.34208334610000 -1.87039278040000  5.15480924390000
H  2.99127393180000 -0.61971854760000  5.78620236870000
H  0.94038096660000  0.40272067080000  6.76410420920000
H  1.39177351030000  0.93049091380000  5.40089638510000
H -0.59268515290000 -1.79552234180000  7.95208324960000
H -1.41056234190000 -1.11726834180000  6.81674231220000
H  0.66359196760000  3.47360973520000 -1.53901899710000
H  0.48961922990000  3.15374455010000 -0.10891512650000
H -0.80395981160000  2.32631528560000  1.68066703160000
H -0.45908806240000  1.21845845420000  0.62730583650000
H -1.91068234020000  2.17503956840000  5.74431097800000
H -0.65788622230000  1.42617890690000  5.31000060460000
H  4.58485220300000  5.21640140220000  2.30037189360000
H  3.06600455880000  5.33063147660000  2.30692017290000
H -3.20032715720000  0.99476889950000  2.06851678890000
H -2.78653688100000  2.43721960830000  2.33778289570000
H -0.28170031590000  5.46976426640000  1.86538049350000
H -1.55946362840000  6.21725375730000  1.93847213540000
H -0.36205831760000  3.04393242270000  3.51270960510000
H -1.49640048440000  4.07378947030000  3.10687141580000
H  1.68371847870000  2.59297511920000  7.13149521140000
H  0.38719566150000  3.20558867760000  6.78332189040000
H -3.48503042190000  3.28489681860000  0.70828805740000
H -2.07307458360000  3.15819344930000  0.13561865490000
H  2.07256665050000  3.05715400030000  3.92810988200000
H  1.83448970810000  1.81925049150000  2.99732098220000
H  2.53853222350000  3.59712386710000  5.72455581970000
H  3.58081569620000  4.29674793920000  4.55843256490000
H  3.36740739480000  1.50623556490000  0.65955926720000
H  2.34719527200000  1.65553508090000 -0.64328871550000
H  4.09748957630000  0.09696936800000  4.52173738400000
H  4.06652099290000  1.64636639350000  4.72123093800000
H  0.08086774800000 -2.96129161730000  4.75622856050000
H  0.15290338360000 -1.85426888700000  5.92123100670000
H -2.50353541540000 -3.79258645870000  3.95892245950000
H -1.84991265790000 -2.48643637660000  3.34235972720000
H  2.66356323500000 -0.07407567030000  1.89430100670000
H  2.77483285210000 -0.45487714810000  3.40120135810000
H -3.65167690250000  1.82552946060000  4.07847648930000
H -4.39972157700000  2.15233376440000  5.27076727790000
H  1.73363705520000  4.55062426850000  0.60113305460000
H  1.39606118730000  4.07082525050000  2.08293837560000
H  0.31881311950000 -0.66336857180000  4.60387838190000
H  0.55335704230000  0.25604551710000  3.32887052970000
81
Energy/monomer =  -0.242762  +-  0.00147888  eV
O -1.05237265840000 -0.62595857910000 -0.87677381330000
O -0.39255914590000 -0.34911570200000  1.85673130890000
O  4.92735622410000  1.77125061610000  1.77540818450000
O -1.73272182040000  3.17669975900000  2.42405473680000
O  1.17932684450000 -2.37514924100000  4.30125264240000
O  3.48311426980000 -0.78567665620000  2.90405028470000
O  3.53401534180000  1.23055220410000  5.58757058090000
O  3.31246457470000 -1.60691874170000  5.93962762500000
O  2.44181967150000  2.20240015010000 -1.98751959180000
O -1.35576116660000  2.22653312410000 -0.22010309220000
O  2.45668656880000  4.20936597930000  1.07551497620000
O  2.30299420720000  5.51511618590000  4.01920547050000
O -1.41193875610000 -0.95126996380000  4.22626381130000
O  0.67634769600000  3.86380712320000 -1.07091223650000
O  0.13237860930000  5.20174486990000  2.38165259820000
O  2.39894701110000  3.52271662010000  6.19288538920000
O -3.34940903950000  1.13755435820000  3.41305260420000
O  3.75036179260000  3.29172242980000  3.43472206690000
O  6.05927604630000  0.88513327070000  4.31621128620000
O  2.89941115410000  0.60727181080000  0.32103491020000
O  5.51093416040000 -1.75219007030000  4.26237647080000
O  1.48497367820000 -2.07735238450000  1.59972045850000
O  1.53173737330000  0.50547234870000  4.19266707110000
O  1.39881040970000 -0.50296732540000 -1.86535752030000
O  0.44511244620000  2.93012264900000  4.54856435110000
O  4.40809027830000  3.72735936580000 -0.54904244170000
O  1.05408872580000  2.12356476050000  1.62759351030000
H -0.11186707650000 -0.73818560130000 -1.18857475040000
H -1.57954132320000 -0.99160542700000 -1.61906274070000
H  0.19451309070000 -1.13139395730000  1.70001465220000
H -1.05248023100000 -0.48862867620000  1.21673303300000
H  5.49888700990000  1.29618904090000  2.47174953550000
H  4.36981652060000  2.46364130570000  2.36085700750000
H -1.55404841650000  2.94358894810000  1.50875778240000
H -2.29626574830000  2.49984001010000  2.79684328680000
H  1.24272088570000 -3.31144778680000  4.38359048890000
H  1.37120209070000 -2.16689337820000  3.39220796810000
H  4.27375267250000 -1.26403932380000  3.34508520150000
H  3.87596697060000 -0.01105370750000  2.40058753180000
H  2.73480326930000  1.22935569340000  4.99335861210000
H  3.41220139840000  2.04960825620000  6.09776419470000
H  3.40698328960000 -0.62435346610000  5.90344946130000
H  2.49769711100000 -1.69939912860000  5.42209888800000
H  2.42100973460000  1.36017385120000 -1.48122355150000
H  3.27112452930000  2.71950967280000 -1.74708420050000
H -1.16766236250000  1.36124202400000 -0.69636277000000
H -0.80154247300000  2.83878852060000 -0.77211315400000
H  2.11357574810000  3.30021808160000  1.43335683330000
H  1.80633511580000  4.79663557180000  1.58778952950000
H  2.46637735640000  6.43760097300000  3.95562329550000
H  1.32408008720000  5.46956041750000  3.84203042660000
H -1.17403652670000 -0.69600913840000  3.30447118040000
H -1.10273013890000 -1.84350301120000  4.30416111070000
H  1.19338631270000  3.31168819990000 -1.70759138710000
H  1.30086826560000  3.80019381560000 -0.31710646240000
H -0.57860881020000  5.81327682260000  2.15610591970000
H -0.29354598040000  4.31534716170000  2.40469749370000
H  1.49496470030000  3.13425945920000  6.03649949580000
H  2.40563694260000  4.37364497100000  5.69485694810000
H -3.47233782880000  1.56391838100000  4.30211073720000
H -2.81476412280000  0.29004942510000  3.61023177660000
H  3.52035031790000  4.28281402130000  3.34602785850000
H  3.45421102010000  3.14525698990000  4.37636868960000
H  5.22464435950000  0.93001363180000  4.91309914240000
H  6.71361306550000  1.45613996620000  4.76209793160000
H  3.69530374820000  1.09628771620000  0.63827368170000
H  2.18991599720000  0.74204668720000  0.94544951090000
H  4.93177699690000 -1.66537077720000  5.03642921440000
H  6.15598413040000 -0.98599750180000  4.14291188910000
H  1.65591935360000 -2.71828827660000  0.85850287110000
H  2.29300777710000 -1.63457253030000  1.86823985600000
H  0.82501114730000 -0.08237654550000  4.46400772340000
H  2.21942381960000 -0.09029183120000  3.84514240110000
H  1.49968612060000  0.16890739760000 -2.60458394370000
H  2.20099295170000 -0.29482057430000 -1.31160528380000
H  0.81886448490000  2.06746515770000  4.20837454900000
H -0.37234127610000  2.95438736540000  3.97557394270000
H  5.16126848680000  3.45547879340000  0.07542147150000
H  3.67254631950000  3.68875500890000  0.11241548030000
H  0.42637166800000  2.32046638570000  0.89690110030000
H  0.56970503220000  1.43794166320000  2.12313887140000
81
Energy/monomer =  -0.247128  +-  0.00128175  eV
O  2.23625936510000 -1.36578940810000  0.71772680700000
O -2.15936939250000  0.26463457830000  1.39956394740000
O  3.14662460340000  3.54991363500000  2.82890445160000
O  1.16125978970000  3.99436172420000 -0.35213715420000
O  1.21807149220000  5.15303392070000  3.66571661750000
O  2.23403901310000 -0.77769736330000 -2.12134554660000
O  2.37982124110000  7.31449573360000 -0.65001771990000
O -1.89528897640000  3.07741490600000  0.38137107730000
O -0.24807264640000 -1.65271829490000 -2.82427331210000
O -1.01280496790000  3.58665738050000 -2.10275425650000
O  3.98872496430000  4.25490449340000 -2.26582529800000
O -0.01878316510000  7.50889275670000 -2.02282117120000
O -4.48980628090000  3.96101755760000 -0.92453609720000
O  0.59882535300000  1.29925377060000 -2.64067887450000
O  1.64245616030000  5.32535261220000 -2.74754126140000
O -3.46641710180000  6.28304250170000  0.07170038080000
O -3.42386137830000  1.70331753080000 -2.31917307430000
O  3.52418853620000  5.10381550900000  0.35218891160000
O  1.05820551970000  7.21257547760000  1.68640095260000
O  3.20674901650000  1.43469632200000  1.08860724730000
O  1.44091478570000  1.71586720360000  3.97362300310000
O  0.38515332460000 -0.56127196630000  2.48130700490000
O -0.93211449650000  3.65383757080000  2.80150376600000
O -1.29534534990000  0.10378032720000 -0.97060249480000
O -0.81485810340000  5.99464940180000  0.08732086140000
O  3.20117461700000  1.62572920510000 -1.64143035930000
O  0.58547613460000  1.55028426750000  0.45734713120000
H  2.82108364290000 -0.68168727650000  0.98948592390000
H  1.47044667760000 -1.22750547230000  1.30464108350000
H -3.09127671030000  0.30587700380000  1.48378826510000
H -1.82947059330000  0.11566923710000  0.48704667970000
H  2.52782277380000  4.23753673010000  3.12163367980000
H  3.58318905280000  3.92050039610000  2.00564790680000
H  1.22424682850000  3.01090949620000 -0.31178277770000
H  1.94465055110000  4.36335785820000  0.03571642950000
H  0.38406682880000  4.62971766790000  3.81632263050000
H  1.43003572260000  5.56818909980000  4.53405643810000
H  2.99920389860000 -0.16107845670000 -2.25475976610000
H  2.36642092520000 -1.21984953390000 -1.21530895420000
H  1.80369487020000  7.63929317690000 -1.33793630260000
H  2.03526608580000  7.70949512830000  0.22224700970000
H -1.82646097540000  3.33620226140000 -0.56469383000000
H -2.06969783020000  2.06720118470000  0.26006538180000
H -0.39520230550000 -1.75973568060000 -3.77086882680000
H  0.71994554700000 -1.46153049350000 -2.77231296380000
H -0.41461471210000  4.13626639060000 -1.55883720720000
H -0.33937021270000  2.98781310490000 -2.51205521730000
H  4.79640497030000  4.54503427100000 -2.65807532740000
H  3.21374972440000  4.58621016380000 -2.72747747170000
H -0.59881892530000  8.21559647190000 -2.01465548220000
H -0.26438520550000  6.86926890300000 -1.28632679810000
H -4.32058394430000  3.16943930870000 -1.52170444410000
H -3.75100551050000  3.96942060870000 -0.27735903470000
H  1.47642294030000  1.22620796910000 -2.18187958160000
H  0.45863680750000  0.37713103300000 -2.99392741020000
H  1.63508350720000  5.32002070910000 -1.77587012690000
H  1.08792995440000  6.12590449780000 -2.96475453030000
H -4.12655578320000  5.78734857680000 -0.44289865990000
H -3.80365279560000  6.47732600160000  0.96840293350000
H -2.92472254860000  0.84276788790000 -2.11887980170000
H -2.73685194390000  2.38526823860000 -2.61785298860000
H  3.11748754390000  5.99691663940000  0.08552737850000
H  3.83237929500000  4.76502535540000 -0.51060143810000
H  1.37510411710000  6.55433228460000  2.35711802290000
H  0.36330277340000  6.77555841740000  1.14180128310000
H  3.18984744960000  1.90428545290000  1.96482828240000
H  2.33684649030000  1.51139598370000  0.65746819050000
H  2.34833377410000  2.07727987870000  3.83043267270000
H  0.92964007940000  2.46126669970000  3.55289374160000
H  0.76360021340000  0.02927433570000  3.19541451210000
H -0.59608069490000 -0.57932919510000  2.39123660680000
H -1.31872806480000  3.75510047200000  1.97114542750000
H -1.28892604820000  2.86411357190000  3.14696464150000
H -1.18965904970000 -0.56088341950000 -1.73383243250000
H -0.47487527970000  0.67107837420000 -1.05527716410000
H -1.79119050870000  6.17346555450000  0.16689230410000
H -0.64486931310000  5.05816149790000 -0.02219858530000
H  3.59570508950000  1.66652279240000 -0.69577043610000
H  3.46426278060000  2.48056544400000 -2.09149779080000
H -0.15750211860000  2.20172235530000  0.72726547140000
H  0.49349270100000  0.82807288210000  1.16266841010000
81
Energy/monomer =  -0.26384  +-  0.00142186  eV
O  1.26274255950000 -0.73970206390000 -0.26611820790000
O -0.40407527250000 -2.35406259440000 -1.97799713030000
O  2.24823203280000  2.60228701640000  1.62271169290000
O -1.19021627110000  2.99098964270000 -0.96446722860000
O -2.99705206750000  0.13221998690000  2.90650428950000
O  0.96120581450000 -1.37639386730000 -3.93059628570000
O  1.28705846650000  5.90670578240000 -1.72481642630000
O -3.59888282100000  1.94451081090000 -0.54050727410000
O  0.01246740890000  1.07222802660000 -3.00079401970000
O -1.77682756770000  5.45168837930000  0.27492630700000
O  2.63990694510000  3.96671644570000 -2.35547568520000
O -5.35070786650000  4.81635200870000  1.37178317190000
O -4.52619734710000  5.35580360730000 -1.53207483190000
O  2.60812359030000  1.20573362260000 -3.52340092780000
O -2.48268950480000  7.55922177840000 -1.38951173120000
O -4.00630022250000  2.72365273780000 -3.02865954800000
O -1.48161531010000  3.16712014850000 -3.78046763920000
O  1.31549434310000  4.98995789240000  1.00338006610000
O -0.59148784910000  3.02945388390000  2.29322457690000
O  4.30467047240000  1.26936352350000 -0.38598622070000
O -0.70485662580000  0.34064919410000  1.18009526620000
O -1.82920168780000 -0.10032266360000 -1.17492186920000
O -5.07038210890000  1.93780403520000  1.79662019300000
O -1.23538082710000  5.50693474520000 -2.72004284330000
O -3.13394190690000  3.80024270350000  2.14727831510000
O  3.46095027050000 -0.81330136120000 -2.01545504370000
O  1.50299468160000  1.99871925610000 -0.86359455420000
H  0.70628292050000 -0.27278516990000  0.40536777180000
H  0.63165832250000 -1.23979597720000 -0.83960001880000
H  0.08489133900000 -2.18685595950000 -2.82490844200000
H -0.11667499390000 -3.30538028520000 -1.80969606150000
H  2.00307140580000  3.52302560750000  1.48210740280000
H  1.46038491290000  2.22761776980000  2.05987493630000
H -1.03611298810000  3.29174846930000 -1.91472661110000
H -0.27717100810000  2.70723383050000 -0.66217781260000
H -3.35060378960000 -0.05920060330000  3.84378996170000
H -3.72761051280000  0.68019752820000  2.54680161500000
H  1.85124116610000 -1.41401291760000 -3.56169327130000
H  0.53375951220000 -0.50342720870000 -3.76205645960000
H  1.93970511200000  5.27521032430000 -2.15379145670000
H  0.99173368430000  6.54037999940000 -2.34135764330000
H -2.78436828820000  2.42628045780000 -0.25248962080000
H -3.24651181360000  1.04126302910000 -0.69380891920000
H -0.48232548970000  1.83432509480000 -3.38722484640000
H  1.01859827430000  1.38232396240000 -2.89841082750000
H -2.41543766540000  4.98134946090000  0.79230462410000
H -1.59370689220000  4.84376302720000 -0.47970061040000
H  2.87474662580000  3.32669352950000 -3.05789310710000
H  2.26242950090000  3.33667188290000 -1.70780837380000
H -5.91451060190000  5.16162412980000  2.06049607830000
H -4.55195436700000  4.43859030820000  1.77887970820000
H -4.75975768200000  5.25963089280000 -0.57706956710000
H -3.57206990020000  5.57439424110000 -1.61444928460000
H  2.38630442030000  0.69983868980000 -4.34480242440000
H  3.00774023650000  0.41275084590000 -3.05172776930000
H -2.27096915110000  6.94582960000000 -0.65663395840000
H -3.41580892980000  7.82901686720000 -1.34716365650000
H -4.54274869070000  3.55936277640000 -2.94155740580000
H -4.01120545880000  2.34995596940000 -2.11988283760000
H -1.47999736350000  4.07224025270000 -3.42050602510000
H -2.37547059560000  2.90402364210000 -3.70912146970000
H  0.83106951600000  5.60321395860000  1.56238623460000
H  1.15454326560000  5.22049171430000 -0.00575940310000
H -0.48923579730000  3.53856780140000  1.42480122620000
H -0.81184512390000  2.07355064250000  2.03549377130000
H  4.08536417100000  1.58087484550000  0.52644130830000
H  4.71691049340000  2.02684427270000 -0.77674947560000
H -1.18773770180000  0.28076859930000  0.28820185660000
H -1.28047118390000 -0.14584498270000  1.82725120230000
H -1.32270745300000  0.53119984780000 -1.70724337080000
H -1.40931991840000 -0.94000573370000 -1.45146386040000
H -4.74117662480000  1.97356525050000  0.85635300260000
H -5.60691346210000  2.72011004140000  1.80618832280000
H -0.52706099190000  5.55417025970000 -2.07754675360000
H -1.82474238570000  6.27574202650000 -2.54963537930000
H -2.27000430060000  3.47867256740000  2.52386364650000
H -3.76460638010000  3.05917366960000  2.09061304400000
H  2.87960372410000 -0.73611020900000 -1.25505548850000
H  4.32097923480000 -1.02985203220000 -1.68844093110000
H  1.90203190670000  2.10040574670000  0.08902283640000
H  1.34342510970000  1.06244075700000 -0.87644105350000
81
Energy/monomer =  -0.255452  +-  0.00138613  eV
O  0.19812187980000 -0.13824831590000 -0.20895629770000
O  1.85627271360000 -1.67208886300000  1.54029877440000
O -0.77610535540000  0.72873306660000  7.84625287820000
O -3.46615175370000 -0.19188268110000  5.75233772590000
O -2.74063172000000 -2.83264942070000  6.44253717830000
O  1.22366665950000  2.25800466990000 -0.63209893760000
O -0.56680564480000  3.98797466540000  6.53890214410000
O -0.41700886930000  0.65093781590000  2.38242975850000
O  1.42210309590000  2.71925435320000  2.18896298100000
O -3.57551098980000  3.07637486800000  3.49074342250000
O  3.32591440980000  0.54649466770000  2.83175241040000
O -3.13059749010000 -0.04442812490000  1.88848912800000
O -1.66017804160000  2.12273806660000 -0.65974665120000
O  1.42033789810000  2.21217053980000  7.59070159550000
O -0.36367122730000  3.69581416520000  3.76198406950000
O -1.95114171330000  3.69478423050000  1.56196537950000
O -1.48132414590000  5.94415189710000 -0.05865289310000
O -4.84836058230000  0.90546171970000  3.94202149910000
O -0.40476348810000 -1.48953383510000  6.44142251300000
O  1.70225547780000  1.63862017280000  4.99229532080000
O -2.57440150580000 -0.42788049260000 -0.51035324350000
O  0.47015428800000  4.66053687530000 -1.40894745210000
O -2.65386630710000 -2.42173789000000  3.70359875340000
O -3.27607912190000  3.02565665300000  6.17041138140000
O -3.25145190070000  1.23681624620000  8.20370967610000
O -0.16168517970000 -1.57828759140000  3.66679361870000
O -1.13169251690000  1.32387512860000  5.07233671150000
H -0.69961688770000 -0.16811348580000 -0.61719847730000
H  0.69258014870000  0.70030512770000 -0.39760964150000
H  1.97312713040000 -2.41565829590000  0.91674764390000
H  1.22841707620000 -1.10054659860000  1.09390995580000
H  0.12154385870000  1.20651855170000  7.70174228070000
H -0.68166219830000 -0.22160046730000  7.45280930490000
H -2.98915891120000 -1.03514527810000  5.82308019850000
H -3.40260808540000  0.25063362670000  6.61221101650000
H -3.25236170950000 -3.53646636840000  6.93347658910000
H -2.68702766540000 -3.11620620610000  5.44731479550000
H  1.28116450600000  3.11198268910000 -1.12498542810000
H  1.28961034060000  2.41771113360000  0.34532850280000
H  0.09085250150000  3.58872249010000  7.08062914980000
H -0.32563488580000  3.99577457010000  5.57261665140000
H  0.30722243460000  1.37671522150000  2.33426266080000
H -0.35157969550000  0.50211747680000  1.41206530690000
H  1.04393694700000  3.26022322040000  2.97412668510000
H  2.25308265870000  2.35510081810000  2.48767705840000
H -3.28140689550000  3.10109503320000  4.42244828140000
H -4.12642787530000  2.32375722860000  3.51678878990000
H  2.75364351730000 -0.19640952110000  2.40919670120000
H  4.24124952770000  0.35182012000000  2.70650927690000
H -2.33832355770000  0.31918296010000  2.28699668460000
H -3.76433827080000  0.37559573980000  2.44647440730000
H -0.77486361990000  2.30295102650000 -1.03785723780000
H -2.25512433280000  2.69774334510000 -1.11740444310000
H  1.95055849820000  2.02228942000000  6.76478495370000
H  2.07070611960000  2.38349198030000  8.27571008590000
H -0.78586695680000  2.82831463010000  3.99083831750000
H -0.85070139500000  4.05312387990000  2.95670605270000
H -1.84485546980000  2.95917539520000  0.92905955190000
H -2.65744775030000  3.45388051350000  2.26025596560000
H -1.37933492360000  6.73774632840000  0.48713954810000
H -1.56100273560000  5.20822830230000  0.55541329740000
H -4.34833339690000  0.60900923180000  4.76456986850000
H -5.69241900080000  0.39719858450000  3.98299516710000
H -1.22578904490000 -2.02022842400000  6.61954368000000
H -0.34313283400000 -1.33364817820000  5.48832163530000
H  0.71650259080000  1.62667409840000  4.95289093360000
H  2.00556766120000  1.16964352620000  4.20406049310000
H -2.96128446110000 -0.51486877000000  0.37621399250000
H -2.57565144820000  0.53826459950000 -0.64176637970000
H  0.37058730000000  5.01879655120000 -2.24622884710000
H -0.14748451160000  5.32548051660000 -1.01648589600000
H -2.82172257340000 -1.74082827470000  2.95971312440000
H -1.66742305220000 -2.40139281670000  3.59855328900000
H -2.32329786640000  3.36914233040000  6.19563904350000
H -3.43177964050000  2.69287617250000  7.09210870590000
H -2.28831751320000  1.33950297930000  8.04578977100000
H -3.37270888960000  1.51235562650000  9.13982905470000
H  0.39600412940000 -1.91487335860000  2.86193355690000
H -0.12211956150000 -0.58628150070000  3.52306232780000
H -1.93890747620000  0.84580026040000  4.93871680390000
H -1.00395305770000  1.37300583590000  6.09354631620000
81
Energy/monomer =  -0.257289  +-  0.00145106  eV
O  1.19158019140000 -0.81968529840000 -0.89520101970000
O -0.36947101120000  0.00110140480000  1.30349786890000
O  3.04404045270000  5.96582207890000  2.90623725230000
O  1.89579105150000  4.55386011820000 -2.36483804940000
O -0.33664283250000  3.24266002370000 -2.72316437060000
O  4.31805147250000  0.58293697020000  4.11307133910000
O  5.24584515990000  2.77010294870000  5.29692969790000
O  2.11862478250000  3.30605839660000  2.52691864840000
O  6.60937117560000  6.61080015120000  2.35609054730000
O  4.53653747330000  8.17506996230000 -0.42430464010000
O  2.60170654060000  3.99843749000000  4.95558291430000
O  3.37687431010000  2.46046222640000 -2.35332518460000
O  4.71149730560000  1.80113163040000  1.65257679080000
O -1.12699322160000  3.78067488260000  4.23082735000000
O  3.27875738150000  4.45164080310000  0.22365538900000
O  5.39680456640000  2.78888510650000 -0.84438451050000
O  0.68532579940000  2.34062813910000  5.74509482520000
O  5.91184243120000  5.34712094440000 -0.17668387010000
O -0.17329530580000  4.55820138920000  1.85315323950000
O  4.77574657820000  8.48456462430000  2.20274654740000
O  2.49586170610000  1.53366713660000 -0.09805282900000
O  5.26046606670000  4.25102106830000  2.79384108990000
O  1.14337966950000  0.89360489840000 -3.02789205730000
O  2.20953602820000  6.86012563600000 -1.09121293390000
O  0.94055004850000  7.22470254930000  1.34561677080000
O  1.71376657400000  0.54032125670000  3.04094922120000
O -0.17046926850000  2.55678045570000 -0.21732451630000
H  0.57966621840000 -0.97941533170000 -0.12983618930000
H  1.80707604920000 -0.18507926410000 -0.56866252700000
H -0.69049095650000  0.12065767910000  2.22263079690000
H -0.42129947670000  0.80602498750000  0.74679904500000
H  2.77055689670000  5.34836569000000  3.60199334140000
H  3.88797888110000  5.45001295910000  2.57062535340000
H  1.11086535110000  4.02631087260000 -2.05588638670000
H  1.91624633670000  5.54425587400000 -2.12321244750000
H -0.05751117510000  3.99769384580000 -3.29776447930000
H  0.22322349220000  2.43294332180000 -2.88966547700000
H  4.38147091140000  0.76645309640000  3.13070408630000
H  3.38815427780000  0.40690569800000  4.25093454510000
H  5.11760947630000  2.71910049320000  6.26752891590000
H  5.05151268950000  1.84121845340000  5.00175881070000
H  1.18278599510000  3.70494674180000  2.40077919790000
H  2.64809141190000  3.64193509210000  1.72783295630000
H  6.22499613930000  5.75405735110000  2.75282384500000
H  7.54253399630000  6.56364711130000  2.68793492730000
H  4.94049332940000  8.48570295850000  0.44971568830000
H  5.31164202700000  7.99069423870000 -0.94910429910000
H  3.54625835990000  3.80222141780000  5.15485534940000
H  2.53583030090000  3.58895998430000  4.03109554050000
H  2.60520872790000  1.86481049130000 -2.41906343650000
H  3.06118948020000  3.43420096040000 -2.37869687190000
H  5.12937682040000  2.21353563510000  0.84442870810000
H  3.80399322760000  1.64438120220000  1.38640364810000
H -1.73961323730000  4.09880277490000  4.88300169880000
H -0.62347239820000  3.06935543650000  4.69812682630000
H  2.74979544850000  4.98292736420000 -0.34440238070000
H  4.10515811530000  4.28143091580000 -0.23342501140000
H  5.75112448420000  3.69101287080000 -0.83086846920000
H  4.77811147160000  2.57574347590000 -1.62761778080000
H  1.41433819520000  2.95112945130000  5.64019934210000
H  1.05004790490000  1.45102078910000  5.65511098370000
H  6.23814387280000  5.34926430170000  0.74838167780000
H  5.15692145400000  5.99282629610000 -0.09101763210000
H -0.66759713980000  4.34717213520000  2.70107414770000
H  0.02572689710000  5.51956928150000  1.81927473830000
H  5.64525877680000  8.03512562610000  2.42489738140000
H  4.09696493950000  7.89194421190000  2.52324088760000
H  2.86767785660000  2.02947286810000 -0.81429339350000
H  1.75149805640000  2.05080045060000  0.27873055480000
H  5.03816131380000  3.30275087170000  2.37078361560000
H  5.56731947210000  3.89102988070000  3.65124475890000
H  1.14556234340000  0.28276466720000 -2.26071974970000
H  1.66578322360000  0.61338119400000 -3.77726755390000
H  2.95244658520000  7.48514134220000 -1.03376776670000
H  1.77425937740000  6.96951554570000 -0.22558776280000
H  0.42934002580000  7.83858835970000  1.89902057970000
H  1.74388741090000  6.86144571250000  1.90078198990000
H  1.52108395700000  1.46643374060000  2.90959634720000
H  1.28564688110000  0.09012657090000  2.25304762930000
H -0.43593166740000  2.79620248730000 -1.17201127250000
H -0.35418894350000  3.41378895110000  0.29585855350000
81
Energy/monomer =  -0.224832  +-  0.001311  eV
O  1.04219192620000 -2.28742782910000  0.51754276190000
O -0.22851132250000  0.03680595590000  0.35395064840000
O  3.41687057160000  6.33047873690000 -0.44747336260000
O -1.84575168090000  1.26065193020000 -3.71572486500000
O -2.61072687020000 -0.56170063010000 -1.75936280330000
O  5.67618519050000  1.05019777410000  2.10854314290000
O  3.22858356320000  1.31657836000000  3.58608027670000
O -0.36031179060000  3.97186078270000  1.38713869410000
O  5.79726156670000  4.64027159900000  0.25929364830000
O  4.45016586890000  0.82306834600000 -3.15399552570000
O  4.01667737970000  2.83119709240000  0.45808065700000
O  2.58211097500000 -1.86211605210000 -1.52993671010000
O  5.37887194660000 -0.17524050480000 -0.33382201360000
O  0.85854542070000  6.68329509560000  0.36839034030000
O  2.42650623450000  0.93752680060000 -0.93863051590000
O  4.88992821280000 -1.98441325480000 -2.58551896750000
O  1.56095603010000  3.72027631100000 -0.38381052520000
O  6.18986782630000  2.35002608420000 -1.52414549340000
O -0.91155976770000  4.71232445070000 -1.96039015190000
O  4.05238967310000  3.97146984130000 -2.21132886410000
O  3.19851799250000 -0.30438395980000  1.24810377060000
O  7.73578359140000  2.95845945080000  1.57143221280000
O  0.64476593770000 -0.70669319330000 -3.47976277930000
O  1.92396530390000  1.76394392720000 -3.51719498830000
O  1.39803196050000  4.13699664400000 -3.06059336440000
O  0.90565129740000  1.58349995170000  2.42279295660000
O -0.34258331590000  1.80956064040000 -1.58808371040000
H  0.97970757210000 -2.28501250530000  1.43528627950000
H  0.52273150860000 -1.44649085520000  0.26294890750000
H  0.11997748160000  0.57381036760000  1.10051107930000
H -0.11983430650000  0.65218205240000 -0.45111788600000
H  2.48799636180000  6.31796761870000 -0.26125324240000
H  3.50343207800000  6.55044683730000 -1.35555892700000
H -1.93821495630000  0.71536812990000 -4.50597837910000
H -2.23838338980000  0.75439614310000 -2.98999090770000
H -3.18503636600000 -1.18867548540000 -1.36486496970000
H -1.88763250430000 -0.55740277250000 -1.07859275960000
H  6.54646018860000  1.45980448530000  2.36764874630000
H  5.79285971260000  0.32591856020000  1.42714830110000
H  4.05091173900000  1.22823376930000  3.02731464270000
H  3.51623588860000  1.87711060890000  4.32749501130000
H -0.95181616980000  3.98198857630000  0.66640188470000
H  0.45063046740000  3.71675929120000  0.85348944560000
H  5.30538399170000  5.43090059910000  0.56193726800000
H  5.19922214670000  3.83422857970000  0.42146123870000
H  4.59795201040000 -0.16127064370000 -3.03588259270000
H  5.25910967450000  1.27046930550000 -2.75544978200000
H  4.43087525770000  2.28074129230000  1.18607433780000
H  3.73941109500000  2.05899566830000 -0.12666875960000
H  2.60524494320000 -0.87736447380000 -1.16239574320000
H  2.18300695660000 -2.47862583460000 -0.77968262290000
H  4.48305709220000 -0.08889568840000  0.11865826640000
H  5.32791978070000 -0.91093085260000 -0.99817744200000
H  0.42111582300000  5.84231492490000  0.30804071390000
H  0.33660340770000  7.07063883700000  1.07537103820000
H  1.61805310140000  1.45344828380000 -0.96825534300000
H  2.94609479500000  1.12655952530000 -1.78214906270000
H  3.89305955800000 -2.03309623530000 -2.32997196860000
H  5.32296746230000 -2.84066446460000 -2.65268721360000
H  1.60986403770000  3.71741077840000 -1.39426373280000
H  2.52556678400000  3.55481914960000 -0.04209738640000
H  6.28259675550000  1.59164130670000 -0.92657793070000
H  6.03845276250000  3.11925703280000 -0.90145766300000
H -1.42527585510000  5.29216556480000 -2.55359856040000
H -0.08069314880000  4.53789327590000 -2.45996422910000
H  4.92243631680000  3.49589205670000 -2.12582861210000
H  3.96857765490000  4.62811137610000 -1.50660354860000
H  2.45378404320000  0.03456900040000  0.76849713440000
H  2.99724268510000 -0.04981112730000  2.18162528050000
H  8.66309552970000  3.11036465610000  1.46902263200000
H  7.39978626510000  3.83275895210000  1.52265562010000
H  1.29511786040000 -1.26826901460000 -2.99312154740000
H -0.23263508790000 -1.12670424260000 -3.32711112520000
H  2.88618553500000  1.55145688210000 -3.82016126750000
H  1.47855384750000  0.90540528240000 -3.49637664940000
H  1.48178244550000  3.19389876130000 -3.42294872720000
H  2.31468217980000  4.51987446200000 -2.96306831270000
H  0.51034551600000  2.49256823030000  2.25636587910000
H  1.79182649210000  1.75193614930000  2.81319679620000
H -0.76951940840000  1.55316664820000 -2.47439681640000
H -0.41509750300000  2.78078994710000 -1.43260741800000
81
Energy/monomer =  -0.265115  +-  0.00136769  eV
O  0.86488907450000  0.44049000780000 -0.25801851410000
O  0.84104463550000  0.30831825180000 -3.03370780510000
O  3.28843136290000  3.99093954030000  0.16066804800000
O  3.41797050160000  5.30003014560000 -5.17533508280000
O -1.66391047980000  4.21811540240000 -1.64462381150000
O  0.24989263480000  3.06524035960000  0.38185977860000
O -0.60117804780000  6.39699260460000 -2.85401560540000
O  5.67483136900000  3.93708670730000 -5.78750638310000
O  5.11494980060000  6.21914540200000  0.28174541850000
O  6.77290501860000  3.11963890720000 -2.13167545120000
O  1.63011761640000  6.96808654130000 -4.31122505320000
O  3.30793670000000  0.96388708330000 -3.47221858930000
O  6.18187033790000  3.54510059170000  0.64154233940000
O  3.62165909730000  5.86012231200000  2.62589138880000
O  1.43801037930000  4.37735613940000 -2.07573306780000
O  3.41348631380000  1.33842624000000 -0.90678654730000
O  0.99298772240000  6.92113186290000 -0.55395793660000
O  3.94774915990000  3.67947581440000 -2.67254785890000
O  0.16160519760000  6.44334913830000 -6.99459821430000
O  4.85957372340000  6.23015542460000 -2.60630809990000
O -0.88816241880000  2.31515101500000 -3.56602540620000
O  1.11110193720000  5.29313157760000  1.69291043370000
O  6.16238188730000  1.56287425990000 -4.58709053320000
O  7.25975430300000  5.49888702040000 -3.98969659970000
O  2.86986899110000  7.97778283120000 -2.17103229000000
O -0.05796611570000  4.52925302710000 -5.12487423350000
O  1.95111620020000  3.04854852530000 -4.36416118110000
H -0.05196329080000  0.22498260860000 -0.00935120630000
H  0.95787085650000  0.26872449720000 -1.22709248140000
H  0.40168679140000  1.10262394220000 -3.38393033790000
H  1.68412214800000  0.08615339140000 -3.41948756400000
H  3.89613272330000  4.71053604760000 -0.12601639360000
H  2.69470982960000  4.36137685200000  0.80967972330000
H  3.02975022580000  4.42279477920000 -5.02423649700000
H  2.62062642560000  5.85252698250000 -4.95598943180000
H -1.36284096020000  3.73715160730000 -0.85069196470000
H -1.93515282240000  3.50939176420000 -2.29342371620000
H  0.77765541500000  2.23523292890000  0.42378782770000
H  0.57360062130000  3.80307316990000  0.97869377130000
H -0.78455189460000  5.57573078590000 -2.40237349280000
H -1.44185691270000  6.56148834060000 -3.30088694850000
H  4.87754847340000  4.27929310450000 -5.38869204130000
H  5.74773420590000  4.40748584080000 -6.63387732330000
H  5.60906338480000  5.39947164180000  0.58665698650000
H  5.00004537030000  6.19587050110000 -0.72660773550000
H  5.88043713990000  3.45630950500000 -2.40913083510000
H  6.93271804610000  2.33069197540000 -2.70672573680000
H  2.00139343330000  7.60915737560000 -3.68190515570000
H  0.85743003050000  6.57293880560000 -3.80946412590000
H  4.27045219060000  0.88653995380000 -3.73999542770000
H  3.46658978110000  1.05979917360000 -2.49526028760000
H  5.38023585000000  3.09320329200000  0.80951989350000
H  6.56858166650000  3.23535454080000 -0.18316345890000
H  4.18635003230000  5.43383224230000  3.34180317590000
H  4.14184706850000  5.85702533190000  1.81628071010000
H  0.91467106550000  3.93161362200000 -1.36589187780000
H  1.29071480230000  5.36336229230000 -1.82315467470000
H  3.44587951990000  2.27153735300000 -0.57981943820000
H  2.57996548480000  0.95501772480000 -0.63285562950000
H  1.56702138380000  7.49817799820000 -1.09748161970000
H  0.30265917850000  6.82454482510000 -1.21201336520000
H  3.30268800730000  3.73422844540000 -1.97911106670000
H  3.61003103440000  2.97573394560000 -3.26858276280000
H  0.74182313830000  6.80509173960000 -6.30626089320000
H  0.13331203280000  7.02368274570000 -7.74057697550000
H  5.78434288750000  6.12575516340000 -2.95774176410000
H  4.24342487250000  5.67193186020000 -3.13165027050000
H -0.51841708470000  3.12034467260000 -4.03629263890000
H -1.68126050770000  2.04974737900000 -4.00616920590000
H  1.85028058600000  5.45809235570000  2.26831764640000
H  1.19030088610000  5.93082880760000  0.91190056960000
H  6.27276994610000  0.81431884690000 -5.14769734860000
H  5.95460050600000  2.37803072010000 -5.15748134630000
H  7.27597127500000  4.70012987500000 -3.45260987680000
H  7.27198949580000  5.09788438430000 -4.85134923790000
H  3.32756530930000  8.80222847360000 -1.98975499880000
H  3.63689475050000  7.32188662330000 -2.17494804220000
H -0.20305765050000  5.12855227930000 -5.87726627010000
H  0.88061663440000  4.29109607620000 -5.21491960260000
H  1.53953975710000  3.50272326730000 -3.61070177170000
H  2.08759173720000  2.09208852390000 -4.19231109440000
81
Energy/monomer =  -0.246512  +-  0.00148694  eV
O -0.41760986700000  0.14118918010000  0.54950825020000
O  2.16662291000000 -0.72950837540000 -1.26558487900000
O -1.42280835940000  6.72335658050000 -0.78546794020000
O  3.96695746910000  5.39080154210000 -0.28459081320000
O -1.38544318250000  0.91106046780000 -2.99284173870000
O  2.66099415100000  1.12164357840000  4.38009534300000
O -2.69366173780000  1.43798069740000 -0.49666904730000
O  0.79523107910000  5.98465550410000 -2.11148644270000
O  2.60869279760000  6.25966389750000  2.28763560260000
O  2.27666870280000  2.72568937550000  1.92230863170000
O -1.89339041030000  4.33504475150000  0.64115318360000
O  1.78048456470000  3.72978453350000 -3.23915729120000
O  4.40634872290000  2.93497037660000  4.19232179390000
O  1.86331600530000  8.96770755350000  1.25470962510000
O  1.98165278680000  0.05054678500000  1.97447246060000
O  5.87155832500000  1.69058395070000  1.75516097670000
O  0.06161894770000  4.99551367160000  2.55992292740000
O  1.38730083170000  4.96602629600000  0.07278074230000
O  0.53134606440000  2.54449532330000 -0.29245158730000
O  2.65069522140000  7.71535257940000 -1.03883105250000
O  1.27573511500000  1.10107429950000 -2.84921538830000
O  0.42673814790000  2.94599759300000  4.15116307000000
O  3.71976143540000  0.82944839890000  0.23710183200000
O  4.59604510620000  4.66369473540000  2.12765856770000
O -0.16870075620000  7.37577705070000  1.75664844020000
O  3.85900050240000  2.92398878540000 -1.36844212680000
O -1.38303386870000  2.17930672010000  2.30150088210000
H  0.16753183990000  0.82668369760000  0.23169910610000
H -1.23138968700000  0.25354036240000  0.00639367200000
H  1.57537704730000 -0.74472015800000 -0.49958710440000
H  2.95971910970000 -0.34508478470000 -0.89807150600000
H -1.97909489880000  7.51235344290000 -1.01899644250000
H -0.74453631390000  6.53944660840000 -1.50722270170000
H  3.72146832350000  4.61723507150000 -0.83746107290000
H  4.51560228220000  5.06343254310000  0.44911432990000
H -1.75847455040000  0.66590877870000 -3.88053932390000
H -0.42015127740000  0.85423793400000 -3.13634812920000
H  2.63142122260000  0.11633485880000  4.19250822170000
H  1.73335221200000  1.46647866110000  4.52430564440000
H -2.10987810690000  1.49805610750000 -1.27966548490000
H -3.60559939330000  1.71197387250000 -0.66485275720000
H  0.98298440340000  5.29157156980000 -2.82992307800000
H  1.13428463260000  5.53774898020000 -1.25425030760000
H  1.71395445840000  6.08102603940000  2.64094709530000
H  2.45129273160000  7.26294977610000  2.06978527800000
H  1.95385977240000  2.82163659960000  2.83489813580000
H  3.11021976930000  3.20164410960000  1.86686898150000
H -1.91135554910000  5.19134954150000  0.16636943730000
H -1.44876998270000  3.69163871790000  0.05098984440000
H  1.20439780930000  3.03305199380000 -3.66915265160000
H  2.55467653700000  3.29781353520000 -2.77722543470000
H  4.96776793230000  3.18111915090000  4.89747478020000
H  3.81500102280000  2.15313992350000  4.27569775450000
H  2.23419444300000  8.62584733380000  0.34614819730000
H  2.10145044930000  9.89382872240000  1.28825770600000
H  2.19301555130000  0.84379688110000  2.48381321500000
H  1.00040833270000  0.02788731030000  1.72277974440000
H  5.91976003670000  1.65610631920000  2.73286710280000
H  6.06861749110000  2.62327660070000  1.60647590420000
H -0.03526060640000  5.94432097430000  2.67688719910000
H -0.57144175160000  4.74482928140000  1.83694985540000
H  2.31168243620000  5.29621013190000  0.34231798390000
H  0.84844069910000  5.43691002370000  0.73802473090000
H  0.58781066340000  3.43234370080000 -0.70885586830000
H  0.95072376600000  2.72087951050000  0.54075172780000
H  2.03744938810000  7.16306181430000 -1.57922112600000
H  3.32683968020000  7.08762022750000 -0.68390320210000
H  1.75254649790000  0.31543216230000 -2.52543273170000
H  1.18740404610000  1.64426909110000 -1.99354003870000
H -0.34249579180000  2.68482564520000  3.59121355230000
H  0.63295660540000  3.84936023220000  3.90047684870000
H  4.46330495380000  0.88578544890000  0.83211690620000
H  2.88449443390000  0.61155185200000  0.79616211050000
H  3.94763533150000  5.39830297470000  2.12204506890000
H  4.58484872870000  4.19547432580000  2.98888559410000
H  0.44252534610000  8.12547984540000  1.55489517640000
H -0.59132337320000  7.32360804950000  0.86181072210000
H  3.69603741680000  2.24168623930000 -0.68567666660000
H  4.52087689390000  2.53857941060000 -1.89502602980000
H -2.08065491920000  2.83127868380000  2.03506863690000
H -1.16468144010000  1.57186499120000  1.56369170760000
81
Energy/monomer =  -0.239482  +-  0.00153631  eV
O -0.90336818490000 -1.02833839750000  0.85400427960000
O  1.04615266310000  1.00494045020000 -0.26891944540000
O  1.68581638270000  5.84060824110000  5.78394367880000
O  1.55675093670000  2.80921806620000  1.97444523010000
O -3.27446867220000  1.87444826550000  7.21944762700000
O  1.35776040120000 -2.72621618950000  2.85771679270000
O -2.34749317810000 -0.19674246110000  4.76598973210000
O  0.24542923940000  4.44610523840000  3.74157810380000
O -1.44729826100000  3.77851922820000  6.01909945210000
O -0.62945994330000  0.91390512810000  2.60661115830000
O -3.04521873560000  2.39096500770000  4.41121608130000
O -2.19802769610000  3.15580793410000 -0.74987241240000
O  2.69317557830000 -0.65476333630000  4.21075975520000
O  2.85645775450000  1.95865034720000  7.22874819790000
O -0.34756738040000 -3.64879461250000  0.79328068800000
O  4.93201840080000  0.92950712970000  0.99938499630000
O  0.58246538940000  1.75372331830000  4.73993388290000
O  3.64452611630000  1.58612555440000  3.19108929310000
O -2.01509743460000  3.49074649820000  2.28280831550000
O  1.12154426160000 -0.35547545800000  6.55572487370000
O  0.15858454660000  2.84668691880000 -2.00923267710000
O -1.32639364910000 -2.31115553730000  3.63386045700000
O  2.60978765400000 -0.75111776780000  1.42621930420000
O -1.33565498930000  0.06985844320000  7.44208155040000
O  2.79440893730000  3.35658295660000  4.89349565240000
O -2.66124440200000  0.82491388280000  0.41964250020000
O  0.17386909330000  2.27970399140000  7.60001208690000
H -1.73240702220000 -0.53114490840000  0.53866781350000
H -0.69806699350000 -0.49026315450000  1.67043463270000
H  0.33533662000000  0.34377817330000 -0.24535367790000
H  1.85172775920000  0.49082333670000 -0.12704565690000
H  2.28534697330000  5.08722681110000  5.53054219540000
H  2.04817163560000  6.13968682180000  6.64165737510000
H  2.33006414300000  2.26367295890000  2.32667653820000
H  1.19648122830000  2.29158493000000  1.25939801870000
H -2.83872504130000  2.74560800060000  7.33029666190000
H -3.49569984360000  1.98106493320000  6.23981306020000
H  1.17132862760000 -3.37607477550000  2.15791002320000
H  0.43795502640000 -2.54412418230000  3.31036475680000
H -1.67925073270000 -0.07853614470000  4.09002321320000
H -2.86826126580000  0.59784992100000  4.68166470650000
H  0.87489207840000  5.14578719300000  4.04035673350000
H  0.75426240270000  3.91093447280000  3.10340265810000
H -0.86973702430000  3.15771345900000  6.50674798520000
H -0.81732323860000  4.27998454840000  5.56889512440000
H -1.28537775620000  1.61578187590000  2.62284781500000
H  0.14126955260000  1.32031183160000  3.06588630390000
H -2.81120982660000  2.84144985020000  3.56988745270000
H -2.54011219550000  2.94835154070000  5.05297511690000
H -2.84274617330000  3.78287143550000 -1.11953207200000
H -1.34611187860000  3.22399883270000 -1.31215097740000
H  2.15604540940000 -0.33939855360000  4.96016883050000
H  2.37386486580000 -1.54873879580000  3.93664088720000
H  3.19623108280000  2.52238582260000  6.47543054290000
H  3.59602213740000  1.51254700970000  7.66332357280000
H -1.00988850730000 -3.99251754780000  0.22711578600000
H -0.47378058620000 -2.69173451950000  0.79714536850000
H  5.61858943560000  0.65666502220000  0.40416994180000
H  4.39601061310000  0.07488986480000  1.16710864740000
H -0.14409891060000  2.39171766350000  4.68871564880000
H  0.34495629030000  1.10000317290000  5.53596689850000
H  3.55147594250000  0.67425345680000  3.65709707230000
H  4.26559187580000  1.50830509440000  2.46836980020000
H -1.99995638040000  3.54095029470000  1.29721004410000
H -1.34923821160000  4.06543057960000  2.71549537600000
H  0.28315842490000 -0.10406839870000  7.03075329860000
H  1.86512623260000 -0.03216838490000  7.06169536870000
H  0.77034745570000  2.91286772480000 -2.82517654140000
H  0.55521591650000  2.28884212280000 -1.31027000680000
H -1.75365963840000 -1.77577437390000  4.35319399170000
H -1.82012577660000 -2.21848182570000  2.81974921740000
H  1.78249831290000 -1.14951017500000  1.13838712670000
H  2.61374106350000 -0.90349132440000  2.39862218880000
H -1.64942653530000 -0.24079740280000  6.57852003600000
H -2.16747763390000  0.48066234310000  7.92416120680000
H  1.94498094800000  2.87868030690000  4.90785176940000
H  3.47732035800000  3.02385211700000  4.20134830230000
H -2.57978658390000  1.53919498530000 -0.21904811520000
H -3.55342709220000  0.99137559020000  0.73784088820000
H -0.38246952540000  1.55153686250000  7.95751282950000
H  1.11187123470000  2.16004230130000  7.76837138250000
81
Energy/monomer =  -0.279265  +-  0.00141899  eV
O -1.91520431740000 -0.50956169280000 -0.23011510140000
O  0.05520530710000  1.15170927980000  0.19453568520000
O -2.18682101860000  4.62852963350000  6.59470558130000
O -1.77992091410000  1.50539292140000 -1.92419976700000
O -0.41898783390000  2.87713899010000  7.46350302340000
O  4.01513677690000  2.46085959050000  3.22490651000000
O  1.26309616580000  1.12121494720000  2.78549046220000
O -0.24761696220000  4.06220288490000  1.35160745190000
O  1.71323985660000  1.33260630130000  7.17781776430000
O -0.92994594660000  1.17875531850000  5.34594748940000
O -2.65058584610000  0.37280656160000  8.11453464310000
O -3.71554393310000  0.99885065430000  3.25329550890000
O -0.61881366300000 -1.57807952670000  5.21622975450000
O  0.28706648370000  4.54871659040000  5.15398710120000
O  2.66925394880000 -2.47691616380000  1.42721355580000
O  2.59183406560000  0.07406526730000  0.47783811510000
O -3.40757350890000  2.21085187630000  5.78673875500000
O  3.99145158940000 -1.37419678650000  3.57593909190000
O -1.23783307860000  2.08943337540000  2.67690898870000
O  3.06209723510000  0.62969928310000  5.10486295130000
O -4.16376357350000  1.08158530580000  0.49745955970000
O -2.81760928920000 -2.84945653370000  0.68182949340000
O  5.17378516610000  0.47205104640000  2.11934191590000
O  0.35884360030000 -1.37129307070000  2.60401281910000
O  1.72989106270000  3.79413117690000  3.01027927300000
O -2.76860486570000 -1.63477396110000  3.23327047590000
O -0.06206446090000 -0.66486887900000  7.85583507090000
H -1.03880004930000 -0.27790913470000  0.18341171020000
H -1.97692891890000  0.19907533830000 -0.90297439120000
H -0.07613193580000  1.27609181120000  1.15296386420000
H  1.05969902190000  0.94931917740000  0.04996211950000
H -2.89411604900000  5.24911304300000  6.87786312260000
H -2.63609343890000  3.88827738930000  6.12235546240000
H -1.56263321860000  2.02073462270000 -2.74215700480000
H -0.98997501320000  1.66530230250000 -1.31200848420000
H -0.91274323100000  3.67785559170000  7.28467367930000
H -1.07236157110000  2.26072842070000  7.75443906670000
H  3.82112411620000  2.11051337020000  4.12254800680000
H  3.21621971190000  3.11435441720000  3.07252259760000
H  1.27816058550000  2.08597508930000  2.76754395200000
H  1.96397809200000  0.94265835060000  2.10712768740000
H -0.72592749100000  4.74829136450000  0.87490186140000
H -0.79507091890000  3.33302683880000  1.68224389050000
H  1.29051068630000  0.53588257410000  7.61318637460000
H  1.30216140400000  2.17588609640000  7.48381120780000
H -0.41286491350000  1.55147913650000  6.02779712870000
H -0.86540452600000  0.16320131310000  5.35650548450000
H -3.34006773670000  0.90636966140000  8.52468417070000
H -2.77351787750000  0.57302146750000  7.11995218570000
H -3.48600693560000  0.05414016000000  3.44321605520000
H -3.83407703190000  1.04817782480000  2.28511767650000
H -0.12764441650000 -1.76566937730000  4.37916264260000
H -1.59886683620000 -1.86135496470000  5.10112052980000
H -0.60484530350000  4.94151889830000  5.35479837620000
H  0.68244748880000  4.34673565670000  5.99180706600000
H  3.25873584690000 -2.17418711700000  2.17275903380000
H  2.73567405380000 -3.42978433430000  1.46612293230000
H  2.34137274580000 -0.89082863780000  0.54012011750000
H  3.40768758420000  0.21816267540000  0.91722659300000
H -2.55313215310000  1.85529426260000  5.41129976660000
H -4.07243963480000  1.94850801150000  5.12306403910000
H  3.74298171410000 -0.80196142310000  4.29969808080000
H  4.63971543560000 -0.74967398370000  3.10804965710000
H -2.18948686840000  1.76811210240000  2.76875986350000
H -0.88775188970000  1.83058456540000  3.57613994400000
H  2.56310338230000  0.72465580460000  4.29397539990000
H  2.40524776070000  0.82328892950000  5.79592177250000
H -4.15855518730000  1.83327260780000 -0.09619400020000
H -3.43556984760000  0.47091616100000  0.16938453070000
H -2.69976788520000 -2.01652097530000  0.16628777000000
H -2.96527714620000 -3.57720966130000  0.04831824840000
H  4.84726111470000  1.34100287350000  2.49415089150000
H  6.09609744400000  0.36331910110000  2.21915826070000
H  1.12930726950000 -1.95896199250000  2.28563644200000
H  0.75559110030000 -0.46530851520000  2.76093673150000
H  1.13882023220000  3.91748403480000  3.76886299440000
H  1.15875037900000  4.05351164170000  2.20332815450000
H -1.93776772580000 -1.45032507700000  2.75058047850000
H -3.18362647670000 -2.22611952870000  2.59415058340000
H -0.98184281300000 -0.55366755280000  8.13410807580000
H -0.09081347240000 -1.13727143490000  6.99671760100000
81
Energy/monomer =  -0.243597  +-  0.00123807  eV
O -0.39957819590000  2.01540005230000 -0.97048730820000
O -0.59331712100000 -1.13488994270000  0.42939725230000
O -2.29198779170000  3.05028224180000  4.92730503050000
O  1.75059934090000  0.82852617080000  0.31329856350000
O -1.36719574280000  1.38054465590000  7.06590093270000
O  2.95674803980000  2.96882895300000  4.36802564430000
O -1.53562549030000  3.06414505280000  1.76084350640000
O -0.89011787850000  5.15026832320000  3.41748846640000
O  2.74192059850000 -1.18926394410000  5.92114842900000
O -0.06945560170000 -1.22737674740000  3.37066682130000
O  0.37378803250000 -0.99839654660000  6.87702051200000
O -4.79290513460000  2.70560191750000  1.48880497190000
O -2.78829181640000  0.70962293640000  0.53609730760000
O  0.51578609560000  1.37541111160000  2.57031433520000
O  1.38510553970000  4.63954569220000  0.79451115480000
O  2.53755964970000 -1.92666712910000  0.89343657690000
O -3.39557205000000  0.72164074290000  3.92339550200000
O  2.73113940060000 -1.24342803220000  3.38696494700000
O -4.62457859680000  3.94386874640000  3.81691078040000
O  0.76548611310000  1.32196064040000  5.20329700870000
O -3.20688194020000  5.35177730930000  2.24746534130000
O -6.19945486000000  4.50677002890000  0.14409587930000
O  3.49606373950000  1.36576103430000  2.37377273630000
O -1.01589407280000  4.59605743830000 -0.55844698650000
O  1.85680361540000  5.27965518330000  3.54640540120000
O -3.73744840180000  4.83455791160000 -0.34989050000000
O -1.88877198710000 -0.84420211020000  5.53016432450000
H  0.34629034810000  1.64357608090000 -0.45610688940000
H -1.04570205220000  1.33248454460000 -1.04820399770000
H -0.54393185460000 -1.27531878800000  1.40618529400000
H -0.21343522700000 -1.92128312420000  0.03031041020000
H -1.75386901280000  3.75288269990000  4.51507916840000
H -3.24213281470000  3.33419383530000  4.72786485120000
H  1.37317332450000  1.07345036960000  1.11410323430000
H  1.56011057720000 -0.15417356310000  0.24602174550000
H -1.86041196260000  2.06078740330000  6.56146132430000
H -1.78507607540000  0.58980670500000  6.75506161740000
H  3.85811326240000  2.64780539480000  4.28632002730000
H  2.43513329660000  2.40086417020000  4.97177517850000
H -2.42700943590000  3.47300614400000  1.83227831800000
H -1.08728625810000  3.50026633300000  0.98688091130000
H -1.02236617790000  4.46341166200000  2.73002097920000
H  0.14588462300000  5.29534634770000  3.47644498460000
H  3.47248922650000 -1.16723262280000  6.52714303830000
H  1.91691522050000 -1.44091897100000  6.49378107210000
H -0.26706741370000 -0.29987603120000  3.26777813110000
H  0.89835053560000 -1.22008565220000  3.05403445780000
H -0.49437831540000 -1.21576642080000  6.48523445830000
H  0.23417221570000 -0.27913549180000  7.49658749030000
H -4.19186426090000  1.93779405350000  1.24640610610000
H -4.78172662990000  2.89273487280000  2.45600149710000
H -2.09921118460000  1.27231258490000  0.98071950720000
H -2.39590084460000 -0.13520497000000  0.24696645890000
H -0.07902303970000  2.12576309890000  2.26150131580000
H  0.63213947430000  1.51746280570000  3.55027404410000
H  0.74877709320000  4.89349500980000  0.02711615000000
H  1.97797436000000  3.95985813380000  0.46838117410000
H  2.62468732550000 -2.08703487480000  1.91739360260000
H  3.39705171130000 -2.05947819430000  0.55240308200000
H -3.08122768780000  0.48794085630000  3.04992334570000
H -2.89906065470000  1.52540392670000  4.23571456700000
H  2.79909191540000 -1.11838317190000  4.35447104000000
H  3.05097238210000 -0.45696760410000  2.81852863770000
H -4.11545801840000  4.62865369820000  3.29454276740000
H -5.16212701050000  4.32206613500000  4.47114905530000
H -0.18208317840000  1.40269726140000  5.43844875840000
H  0.86987520680000  0.38678747300000  5.38455349260000
H -3.31884659830000  5.79754461850000  1.38642058140000
H -2.25209685670000  5.51280971100000  2.41795222250000
H -6.01571510040000  3.67756176170000  0.61728576450000
H -6.91439117930000  4.28282066210000 -0.54891147750000
H  2.84809904470000  2.02922945980000  2.67953385390000
H  3.19611634310000  1.23238881050000  1.42919765290000
H -1.97005563340000  4.84329561930000 -0.54578547930000
H -0.92994455010000  3.75295177190000 -1.18857188990000
H  1.84838591420000  5.15756694360000  2.56320450220000
H  2.30656738060000  4.52587020020000  3.94769231510000
H -4.58481812250000  5.15144102140000 -0.69262699460000
H -4.14580159880000  4.07331158330000  0.13809243010000
H -2.60051438010000 -0.35713931640000  5.03881418940000
H -1.35883410590000 -1.27076121210000  4.78085023000000
81
Energy/monomer =  -0.249625  +-  0.00147668  eV
O -0.88330486310000 -0.25428764900000 -0.34644687620000
O  1.37626842680000  0.55556816020000  1.10273300350000
O -4.32381425510000  3.74868132320000  2.54716759990000
O  1.68203183040000  2.85131891190000 -0.67097076080000
O  1.04506480620000  5.36850786670000  4.49922297180000
O -0.83848857370000  6.50969048290000  2.61288348620000
O  2.60897635270000  2.16802395730000  4.83757264060000
O -3.20122231060000  5.94761221870000  1.33513695890000
O  0.72122766710000  2.96626576010000  2.80241721930000
O -1.59522080560000  1.41983129730000  4.56898431970000
O -1.74874302290000  4.12462505510000  3.62579618730000
O -1.27731918030000  2.08418328430000  1.55306253930000
O -0.22622264440000 -0.57554054900000  3.26558070540000
O  0.41017029030000  2.74419123920000  6.30060196350000
O -2.14412685510000  4.18703246540000 -0.28709833660000
O -1.15312019610000  4.88333623480000  6.98312365980000
O -3.43971143510000  0.11756965410000  2.39055800460000
O  3.43996306630000  0.74535785200000  2.67209206060000
O -2.15600786610000 -1.89212231940000  1.45337042090000
O -4.66386176790000  1.69049483080000  4.44943284470000
O -3.93835694530000  1.79520907910000  0.48119339880000
O -3.79266675290000  2.56919119450000 -1.89300802780000
O  3.19819469180000  3.24437986720000  1.61350088820000
O  0.34474271320000  4.84793655250000  0.76027469520000
O  3.74291567080000  4.69142578160000  4.07913029350000
O -0.95242720240000  2.00989926100000 -1.50690392520000
O -3.07248983390000  3.10489560530000  6.12866667060000
H  0.00539113360000 -0.11462780710000  0.06942608860000
H -1.25020962300000 -0.85354596850000  0.37332236230000
H  2.19525847450000  0.43305422890000  1.62329109370000
H  0.85090356840000  1.06384525390000  1.71794909650000
H -4.67610193720000  2.95803325410000  3.05954710940000
H -3.33742438560000  3.83847587280000  2.69323217570000
H  0.80343662940000  2.68137791080000 -1.19230462850000
H  1.77431902300000  2.04175661610000 -0.11412246060000
H  1.93470299450000  5.68949255620000  4.31186991800000
H  0.42701548290000  5.92618939300000  3.98764294960000
H -0.42644451150000  6.27565192960000  1.75833924700000
H -1.74742822270000  6.87713819640000  2.30208027950000
H  3.12187757660000  2.97989107420000  4.73636985570000
H  1.78542576670000  2.43098519150000  4.32331502380000
H -3.86775322310000  5.33401373380000  1.70507276380000
H -2.83961148170000  5.52012626950000  0.54523933200000
H -0.14511886370000  2.61165980070000  2.47528628360000
H  0.53556052280000  3.71549697350000  3.45928546080000
H -1.50330775090000  2.18237208340000  3.93341355870000
H -1.06513318180000  0.63468601330000  4.23758263990000
H -1.63411399550000  5.01650289420000  3.27208595580000
H -1.97204578460000  4.18182062160000  4.57045412460000
H -1.05986240520000  1.21930544720000  1.14435635270000
H -1.94155614240000  2.48871615220000  0.91135017120000
H  0.65130948640000 -0.75469126190000  2.95184722600000
H -0.74436751330000 -1.36367287650000  2.95046502440000
H -0.23523952320000  2.12625958110000  5.86434257790000
H  1.25936769960000  2.23800951080000  6.15525166750000
H -1.21640428220000  4.35519384640000 -0.02035301710000
H -2.14235443240000  3.52993571540000 -1.04839122420000
H -0.47871483900000  4.49895360840000  6.40181217100000
H -1.27446426440000  5.77207027490000  6.70834089210000
H -2.64537429760000  0.72307270980000  2.39158236960000
H -3.87797874600000  0.43947675680000  3.25762887550000
H  3.16530000960000  0.88547347940000  3.62077011920000
H  3.87808182070000  1.53925687440000  2.31027689690000
H -2.70125762200000 -1.23641364390000  1.90585034740000
H -2.75324652880000 -2.21996570050000  0.75004120560000
H -4.36828593260000  2.33967247870000  5.09080932780000
H -5.52339626240000  1.35289104680000  4.71712421920000
H -3.88963380540000  0.98383861030000  0.96707119440000
H -4.18323099510000  2.56374863000000  1.06525943910000
H -4.01495531910000  1.88274300530000 -1.26356641520000
H -4.23721478440000  3.33628911670000 -1.44699544790000
H  2.20200582250000  3.06315020020000  1.94338310310000
H  3.17487110360000  3.45736023770000  0.66945371790000
H  0.09165678950000  4.30008911910000  1.53192480690000
H  0.94937421910000  4.34973999400000  0.15497369780000
H  3.65264794000000  4.32337239500000  3.14981403590000
H  4.33366743920000  5.47214269260000  3.97860693610000
H -1.21841171260000  1.97438078050000 -2.42836792210000
H -0.92131665250000  1.06788428740000 -1.29297526190000
H -2.57056307690000  3.74849246640000  6.64947139210000
H -2.47806645830000  2.47598088960000  5.69042731460000
81
Energy/monomer =  -0.234126  +-  0.00154428  eV
O  1.34802446570000  0.43464911110000 -0.95791470980000
O -1.02629194260000 -0.20319281070000  0.14136530730000
O  1.02960434050000  2.97015341790000  3.35931404960000
O -0.97480063660000  3.07288996700000  7.44998674250000
O -1.59834765960000  5.50705465800000  5.17618771310000
O -0.26233114600000  0.97827734550000  5.90094799390000
O  1.90872582830000  0.03821638430000  4.51448063010000
O -1.88354352310000 -1.80828394200000  2.18046903680000
O -1.82902769620000  2.76770181880000  3.95504934800000
O -0.16483257530000  0.78509043750000  2.76174263260000
O -4.17206019920000 -0.53019353970000  0.96970875150000
O -4.47239605310000  1.66827777490000  4.80947049110000
O  1.04423259600000 -1.55778055200000  2.63934325840000
O  3.19079491500000  1.03080339060000  2.37209443960000
O -1.07355503570000  4.92686440050000  2.48944571080000
O -3.20980733380000  3.84570565280000  6.26228723270000
O  2.81286019930000 -1.34860453770000  0.47516327110000
O -2.34430786110000 -0.22847636000000  4.42740385610000
O  3.13006667460000  2.24735323710000  5.75863562230000
O -1.63315148930000  2.44451749210000  0.82704940520000
O -3.76588091210000  1.54241609450000  2.35263952780000
O  1.18243990810000  2.47482873610000  0.70452788430000
O  3.82462355630000  5.89642166340000  1.84933896600000
O  1.16595929160000  4.15509030410000  5.89822857810000
O  2.03849375110000  6.35475506200000  4.41287235600000
O  1.48605292290000  5.00826646980000  0.97451216430000
O  3.52209262760000  3.58387898830000  3.52178694890000
H  1.65389614740000  0.33906059500000 -1.84754531980000
H  1.70345642880000 -0.34974802030000 -0.41939299440000
H -0.14637958390000 -0.10636210740000 -0.36951786060000
H -1.41223779360000  0.65890964430000  0.14185797930000
H  0.26353440840000  3.53667304290000  3.15683273120000
H  0.84644486160000  2.07131064950000  3.22609815440000
H -0.30700191390000  3.76839840220000  7.26159990150000
H -0.65433034320000  2.36654700160000  6.92101530370000
H -0.63332751880000  5.28248967950000  5.47586250070000
H -2.17804380380000  4.94720394090000  5.65996317510000
H -0.57959963100000  1.56122650300000  5.13491017860000
H -1.02915947850000  0.31616830480000  6.03198597960000
H  2.69595564250000  0.48976045480000  4.85056629170000
H  1.14103572850000  0.33527882560000  5.09888532770000
H -1.12028748940000 -2.36001976930000  2.43982011950000
H -1.46724758480000 -1.32714282760000  1.41648011650000
H -1.98439842950000  3.65586979320000  4.36923229840000
H -2.61540810400000  2.32257011270000  4.09608404380000
H -0.72035939470000  0.98967329810000  1.93980441140000
H -0.82838556790000  0.44247365690000  3.45667141650000
H -3.29724726690000 -0.87636319910000  1.13895191750000
H -4.63837222690000 -1.18228515200000  0.37404971310000
H -4.76794965600000  2.06025850040000  3.98922575570000
H -4.17607423980000  2.39080277890000  5.28844005550000
H  1.44217516470000 -1.38664074420000  3.50031364010000
H  0.49351118790000 -0.74891245640000  2.56702678200000
H  2.73966257250000  0.62594585330000  3.19210952290000
H  3.61706752910000  1.88425455810000  2.58362322530000
H -1.27639855160000  5.67028585320000  3.12182129710000
H -1.59614378810000  4.20026330620000  2.83026877480000
H -2.54858104680000  3.54092557460000  6.92829141210000
H -4.07835978440000  4.00294776530000  6.61276635700000
H  3.35314652990000 -0.65864750580000  0.84623705590000
H  2.37180487340000 -1.72316045770000  1.27453012780000
H -3.21232434250000  0.16793027350000  4.13710825670000
H -2.15021915330000 -0.96163289680000  3.81037866220000
H  2.48667924360000  2.78389620370000  6.19692799450000
H  3.34364158000000  2.77914198230000  4.98674759500000
H -0.68329102000000  2.62003420600000  0.88571356830000
H -2.09029533580000  2.96815837280000  0.17466593740000
H -4.11789586590000  0.78028075860000  1.79447535410000
H -3.11078248030000  2.11252928810000  1.94493853670000
H  1.38444190450000  1.95359677980000 -0.09937406110000
H  1.45431274270000  1.93802605710000  1.47692392070000
H  4.31061271030000  6.59643049880000  1.45179945910000
H  3.02287000550000  5.75757303930000  1.32948772280000
H  1.15589592420000  3.79584940830000  4.97023106690000
H  1.83801914510000  4.90648995860000  5.78643473600000
H  2.56360315830000  5.95002206270000  3.72857195900000
H  2.57384515830000  6.93968172060000  4.97519692250000
H  0.70994497680000  5.05658437460000  1.59572384530000
H  1.52913157800000  4.04295856650000  0.75046037650000
H  2.53634574120000  3.47309197860000  3.26378534110000
H  3.75566761940000  4.25030495350000  2.85348622180000
81
Energy/monomer =  -0.219104  +-  0.00146799  eV
O -0.33376342560000  1.16012134260000  0.66910012910000
O -1.50483722200000 -1.14842929000000  1.31153774810000
O -1.26687579350000  4.70543183130000  0.78538122780000
O  1.88844191490000  5.38436095310000  5.29271950600000
O -0.90671471680000  4.41382695400000  6.00674076210000
O  2.39690982760000  2.40741826690000  6.62208408100000
O  1.96134717030000  2.68987603830000  4.09181822130000
O -4.06013534420000 -0.24711435010000  1.98473829300000
O -2.31227794530000  2.48310274670000  1.93764001820000
O -0.41614080810000  1.43306232930000  3.50339350270000
O -4.98392188260000  2.51180404660000  2.02242533570000
O -3.00104160110000  4.01785854430000  4.33092502480000
O -3.90968710960000  1.35938171230000  4.22353218070000
O  1.19855778390000  5.80852986110000 -0.35081902960000
O  0.12784546190000  7.09043217950000  6.26827402400000
O -0.14843290220000  2.14624346240000  6.85618721780000
O  3.53715838230000  3.76229368410000  2.19268163040000
O -1.72142994200000  0.35912192020000  5.62108255500000
O  3.18680334430000  6.48176975770000  3.26330119400000
O -1.61051412130000 -1.83677855240000  3.89089972950000
O -4.07582173210000  5.19115779010000  2.06821188590000
O  1.17560779660000  3.51177826240000  1.27420531480000
O -1.67358640740000  6.53073164270000  2.45991051700000
O  0.01595886200000  4.53692203630000  3.52240639060000
O  1.03419012740000  8.49701929820000  4.27516277000000
O -2.52514504160000  6.53968878880000  5.30988178690000
O  0.75185516700000  6.92536892370000  1.96051272050000
H  0.21926205770000  1.93271097110000  0.48144765010000
H -1.22900870900000  1.57645142270000  0.94436606020000
H -0.88808568000000 -0.44330500150000  1.10911342740000
H -1.21159954120000 -1.97674751380000  0.86587052950000
H -1.83057529670000  3.95862382710000  1.06717782610000
H -0.42208232670000  4.50167107030000  1.19536475370000
H  2.27686807900000  4.64274485340000  5.77022395990000
H  1.27262481110000  5.83983002890000  5.90229136460000
H -0.66363947370000  5.37766588690000  6.18169705410000
H -1.82398969700000  4.40374891320000  5.69711105510000
H  1.46999868120000  2.35081726420000  6.89549711220000
H  2.86084879730000  2.17626197090000  7.42587851080000
H  2.32414036850000  2.39466838410000  4.99776717670000
H  1.55698265550000  3.60607835570000  4.17472454530000
H -4.37886029550000  0.40225764090000  1.38314436840000
H -3.18396863030000 -0.53649196840000  1.58406828420000
H -1.77708926610000  2.00971965640000  2.62853871850000
H -3.24181726830000  2.41893555000000  1.93212577540000
H  0.24566471090000  1.98105739230000  4.00063981990000
H  0.06690708820000  1.08841810160000  2.70871654820000
H -5.07219420710000  2.53664291590000  3.00435961790000
H -5.07435571080000  3.48943139400000  1.79628893660000
H -3.22653602070000  3.02545056490000  4.45490139730000
H -2.62354493860000  4.09233043230000  3.43380040550000
H -3.35498877430000  1.03654322490000  4.95664040840000
H -3.91276078300000  0.65400142410000  3.52241389210000
H  0.22311802620000  5.70278095360000 -0.49452772250000
H  1.53353786270000  4.96698526310000  0.06894054810000
H  0.55974713340000  7.22070492070000  5.43304729830000
H -0.81133648070000  7.19813794260000  6.11134454790000
H -0.80418126220000  1.43858328390000  6.50958307060000
H -0.52460584130000  2.98979696170000  6.50374477320000
H  3.06239183300000  3.10806231970000  2.80874875320000
H  3.62561999130000  4.67397545300000  2.54384397080000
H -1.64625230160000 -0.64755315390000  5.55645694840000
H -1.34385438290000  0.62747271240000  4.70562433420000
H  3.62991200470000  7.37436382150000  3.51581168660000
H  2.86498113180000  6.13342291400000  4.10946196080000
H -1.74242188530000 -1.49365680250000  2.98058134030000
H -1.44177279800000 -2.69907330160000  3.77863023290000
H -3.30994193870000  5.83461799160000  1.92819977290000
H -4.12856530210000  4.99143416730000  2.98705063130000
H  0.97830420700000  3.79280803650000  2.20254946140000
H  2.12653728890000  3.28549526560000  1.40449293570000
H -0.70460983080000  6.91076905400000  2.31571925120000
H -1.64234464220000  5.80108665970000  1.79398938410000
H -0.23550269200000  4.39662092690000  4.44244194900000
H -0.51722597190000  5.30717640200000  3.22300133920000
H  1.22248142570000  9.42892791640000  4.22242296160000
H  0.94502151460000  8.20085978740000  3.30150176070000
H -3.05186519390000  5.76738973670000  5.07184557220000
H -2.22001547220000  6.91766540710000  4.47575822950000
H  1.58298728420000  6.79342966150000  2.44275788530000
H  1.07425799310000  6.88557340110000  1.03811839410000
81
Energy/monomer =  -0.218772  +-  0.00131743  eV
O  1.88655742390000 -0.41497586530000  0.07700497480000
O -0.21746405980000  0.81105796450000 -1.30239267950000
O  1.98745154140000  2.18527826260000 -0.41394651950000
O  1.88838898830000 -1.79845857650000  6.66887893620000
O -0.85182735770000 -2.13968142570000  5.68757863960000
O -0.95701995230000 -2.14506434000000  3.06213584240000
O  2.18104740610000  1.04945671660000  6.63564437180000
O -1.38250331580000  2.99927513420000 -0.89435080060000
O  3.50549428910000 -0.34101142890000  2.38994235890000
O  1.73678424910000  1.56775210610000  3.05944108410000
O -3.24480861340000  0.07916918610000  0.81967150440000
O -0.24269837050000  3.01386201460000  1.38711273390000
O -2.29343630890000  0.44176157780000  5.77321672440000
O  1.89921591820000  4.23468005850000  2.00628169810000
O -0.34428166220000  2.35864720820000  6.27616897670000
O -3.13102814920000 -0.33657826060000  3.42770194080000
O  3.62285923820000  2.62059751740000  4.80030344800000
O  1.52966389220000 -1.88343440740000  3.97315657030000
O -0.41145292230000  4.50204791770000  4.58046502670000
O -0.19242411730000 -2.38419465590000  0.59337685030000
O -2.01375481140000 -1.17307660150000 -1.46223170800000
O  5.27843394980000  1.68419337400000  2.94261581710000
O  2.04678374990000  5.30802493810000  4.54019434880000
O -0.36072769170000  0.38295176240000  1.45033180250000
O  4.07810426800000  3.16007173520000  0.87324676270000
O -1.90645839120000  2.19831794930000  3.40002145290000
O -0.05412041030000  0.34999799180000  4.52476365490000
H  1.16086781890000 -0.32246076790000  0.69680992320000
H  2.01132241350000  0.50701095280000 -0.30018535800000
H -0.12615139920000  0.41297877050000 -0.39020372960000
H  0.55419880180000  1.37722741980000 -1.55321955640000
H  1.47834995490000  2.92963318210000 -0.11579042490000
H  2.93505618030000  2.43454150320000 -0.06786597500000
H  1.00182768830000 -2.22560758190000  6.77373992680000
H  1.87341491350000 -0.86262680700000  6.78032560590000
H -1.19881797820000 -2.30643936710000  4.83496189830000
H -1.49398566190000 -1.43768193980000  6.01411990720000
H -0.95335629640000 -2.52154561560000  2.13863534770000
H  0.02357414180000 -2.20388486080000  3.38191080830000
H  1.57860910560000  1.78320130240000  6.97593700440000
H  2.91152152290000  1.35677016120000  6.09813289860000
H -1.22094259080000  2.03659103000000 -1.24517912280000
H -1.68820280500000  3.54088354880000 -1.64034463010000
H  4.20135475770000  0.43535740410000  2.47654174250000
H  3.37088165450000 -0.39570251250000  1.37954213060000
H  1.83293855870000  2.35402966940000  2.48485951320000
H  2.21279526720000  0.78867164040000  2.53975903610000
H -2.42065139330000  0.46409767120000  1.14464081430000
H -3.04120607790000 -0.43784920070000  0.00755573990000
H -0.71482308940000  2.94482295040000  0.54425976730000
H -0.92650599240000  2.79375401470000  2.13897800710000
H -1.52636384270000  0.26716421990000  5.17939773790000
H -3.05786402510000  0.18566790720000  5.21035673660000
H  2.13593709340000  4.71739754020000  2.86654388500000
H  0.96534677620000  4.03858794760000  2.01058842240000
H -1.23804700070000  2.00952773900000  6.41215193860000
H  0.13819554940000  1.59468853050000  5.77246039070000
H -3.63699121480000 -0.39904799890000  2.63177935140000
H -2.33677333450000 -0.98865823950000  3.39387757550000
H  3.53853852700000  3.49440895980000  5.28730571370000
H  2.69537723610000  2.50191152980000  4.43126594660000
H  1.88808450230000 -1.96585869290000  4.90343038040000
H  2.25125013700000 -1.75682574820000  3.31362109720000
H -1.13398200620000  4.20567631750000  4.07708398650000
H -0.32443330360000  3.75938646770000  5.20159070120000
H -0.72962396600000 -1.85933379860000 -0.13645325720000
H  0.68497729070000 -2.04402995990000  0.50605308160000
H -1.54362414910000 -0.33038265510000 -1.63937895460000
H -1.77425208190000 -1.89303582000000 -2.06765175280000
H  4.67508327050000  1.95374083200000  3.71666510860000
H  6.11567682180000  1.44105916560000  3.47730962580000
H  1.07301207040000  5.44205851720000  4.76557183200000
H  2.53568611530000  6.17265477790000  4.51347832140000
H -0.25179096490000  1.30982889720000  1.79098270560000
H -0.47412300600000 -0.25693089520000  2.19503365920000
H  3.60936214450000  3.90934102470000  1.29536381060000
H  4.74841248970000  2.80361593100000  1.49734192030000
H -2.68597950930000  1.60829650000000  3.17191180120000
H -1.62344765230000  2.02388785430000  4.29378546770000
H  0.68945109750000  0.79789639710000  3.98870296010000
H  0.29371506160000 -0.55538025760000  4.66353341360000
81
Energy/monomer =  -0.200532  +-  0.00145598  eV
O  1.41349177290000 -0.16990226660000  1.84161344590000
O  0.12705878440000  1.92195733510000  0.80014151290000
O  1.47824479450000  0.89181677120000  4.30629221770000
O -2.09610173790000 -1.97560380190000  7.23437409230000
O -5.01426740960000 -3.86547763110000  1.58713913460000
O -3.00564193460000 -3.71517456720000  3.38103595070000
O -1.31579973690000  3.28224598640000  5.80063639840000
O -0.99418165180000  0.80160255840000  3.39173722830000
O  1.74637117820000 -2.76520138030000  2.05383341910000
O -0.84657939300000 -1.85032451840000  4.71134658170000
O -1.70629199030000 -0.03227614070000 -1.63326734030000
O -2.59963142180000  1.19349063040000  1.17404515760000
O -5.77228321550000 -1.41614558550000  4.59322163760000
O -3.74193980840000  3.86054390200000  5.28567626270000
O -1.00622410880000  0.59717696520000  6.19073207130000
O -4.29594807300000 -0.15820707180000 -0.52485587690000
O  0.25226452620000  2.97986359880000  3.49635778960000
O -0.35455999030000 -3.89648497640000  2.94595885080000
O -3.65484771940000 -0.21211382400000  5.64206071980000
O -0.69210170460000 -1.01782909950000  0.68163004860000
O -2.97567524640000 -2.32251699000000  0.35471735460000
O  0.42924605030000 -1.16986192910000  7.77109121020000
O -3.92327683860000  1.64136981870000  3.49820361790000
O -3.07593915410000 -0.91005762800000  3.07868574850000
O  1.80262859680000 -1.65522301370000  5.19308564490000
O -5.44591553770000 -0.78386888300000  1.96158664080000
O -4.05998778780000 -3.06294563440000  5.68083761230000
H  0.48659649290000 -0.43547645060000  1.55095727390000
H  1.39694459910000  0.65566276500000  1.24754414610000
H  0.22737643730000  2.81551927760000  0.49605967090000
H -0.77475441520000  1.68653247410000  0.54267412150000
H  1.98249700140000  0.38826955270000  4.97186843540000
H  1.77977156790000  0.49499982470000  3.40130887030000
H -1.52509536630000 -1.58807774340000  6.47784019260000
H -1.59105225150000 -1.76777594380000  8.05179131600000
H -5.68081505600000 -3.20042184480000  1.61808832230000
H -4.64238066770000 -3.86211012990000  2.52088110410000
H -2.79184022870000 -2.81788296140000  3.64949815530000
H -2.18770029340000 -4.03163000710000  2.93799260110000
H -1.27686555830000  2.46957822980000  6.39490312140000
H -0.70147166350000  3.14115853110000  4.99724661330000
H -1.94549876390000  0.98563037450000  3.51657625470000
H -0.58305656540000  1.61725666040000  3.06803322140000
H  2.27495567530000 -3.02123405460000  1.30598979020000
H  1.74840643400000 -1.76717237570000  1.97985072760000
H -1.06058648240000 -1.16412378430000  4.05017457820000
H -0.75925974490000 -2.69700926930000  4.24530190050000
H -2.56728309440000  0.24575335200000 -1.25839136290000
H -1.89788552290000 -0.78351676920000 -2.18102736880000
H -2.07385882070000  0.39469090960000  1.33795737770000
H -2.96045384420000  1.32741529530000  2.05520972840000
H -5.33248207890000 -0.61317958460000  4.92924182040000
H -5.42044648120000 -2.21613171230000  5.05801939730000
H -3.99855171870000  4.76047345760000  5.21600057690000
H -2.78518256370000  3.92655813920000  5.47829818950000
H -0.57850570560000  0.77008415960000  5.35576848840000
H -0.30249447990000  0.04305609830000  6.69359228840000
H -4.02099817490000  0.67382043260000 -0.07103189310000
H -5.18026153490000 -0.36014593000000 -0.02610688550000
H  0.89183577910000  2.36747389850000  3.94353078880000
H  0.72934217970000  3.48775424550000  2.84435335810000
H  0.34795317920000 -3.26564546710000  2.55571094000000
H  0.18198626080000 -4.63501312380000  3.23955934810000
H -2.89766300480000  0.29769844510000  6.13603227070000
H -3.84612222340000 -0.94738383600000  6.21169679350000
H -0.83195489570000 -0.61063519320000 -0.25728891110000
H -1.55492093160000 -1.54287290500000  0.78573704760000
H -3.42992273580000 -1.53473840580000 -0.03776179800000
H -3.58214953330000 -3.04878782440000  0.55492508750000
H  0.94949479330000 -1.16844016810000  8.58443147070000
H  0.99891680520000 -1.29500473110000  6.99177913300000
H -4.04905943890000  0.94965454790000  4.10370862950000
H -3.77229837040000  2.43256976260000  4.02485357430000
H -3.69624505760000 -1.31107007460000  2.40349107780000
H -3.47265296190000 -1.16108030550000  4.00617334070000
H  2.12514711180000 -2.35400075260000  4.61163485110000
H  0.83729234260000 -1.56150012240000  4.89628395560000
H -5.96100202440000 -1.14030153050000  2.71341294720000
H -5.18699045670000  0.14580204570000  1.97643919000000
H -3.72329179890000 -3.56961428660000  4.93510675150000
H -3.43198030560000 -2.80172275300000  6.39312616590000
81
Energy/monomer =  -0.209936  +-  0.00143789  eV
O  0.20689663900000 -0.37877247270000 -0.27144946630000
O -0.93090799440000  2.64234176740000  1.34224553450000
O  0.78268985670000 -1.56070212170000  5.06942125530000
O -5.33108845490000 -2.97531986260000  3.17105725770000
O -2.05048463250000 -1.28896942330000  4.66557976140000
O -2.61557094420000 -4.17636751620000  3.22560512150000
O  1.99845403980000 -2.47709814350000  2.79955680690000
O  1.78654356640000  0.05247979000000  1.73826646090000
O -0.90381300880000 -2.26687964570000  1.82062928480000
O -3.61709531810000 -4.30296222360000  7.14071895930000
O -2.09393621160000  0.01039671690000  0.74179588310000
O -1.15116979410000  0.65464799270000  3.00684464590000
O -6.61674011970000  1.27777822110000  5.37964215920000
O -1.59861447940000 -3.05178122600000  6.52464690790000
O -1.79725689200000  2.17817979070000  5.33467559840000
O -1.90522754320000  0.23602068670000  6.92576809960000
O -0.00650378650000  3.09057812930000  3.54058734390000
O -3.59192092250000 -2.58238540840000  1.02880905810000
O -4.33727331810000 -0.57612553760000  6.13684786140000
O -4.08584126020000 -0.62586300290000  3.03885220010000
O -7.41763275470000 -1.41234310670000  4.59924821650000
O  0.09703455600000 -1.42677627360000  7.93889977620000
O -4.20178524760000  1.85523495660000  4.01654160020000
O  1.24577140570000  0.86047119500000  4.29095820260000
O  0.00711893940000 -4.03218934710000  4.33866427450000
O -3.54295184470000  2.22792012670000  1.60486326610000
O -5.62685457180000 -3.01688706450000  5.93571691850000
H -0.73125002710000 -0.30204860470000 -0.07016651590000
H  0.23469135080000 -1.26965670490000 -0.68167784420000
H -0.23162387770000  2.34362153190000  0.73208067800000
H -0.33159673360000  3.07442008320000  2.01931098940000
H  0.02080366170000 -2.16255671680000  4.96823487880000
H  0.96728129960000 -1.57101742160000  6.03846234880000
H -5.01589201980000 -3.11237224630000  2.25172289640000
H -4.97900432410000 -2.07587884520000  3.30000029020000
H -1.85251789860000 -0.70151400940000  3.91178936610000
H -2.94036739910000 -1.02733935510000  4.96983374930000
H -3.52193215900000 -4.07401542170000  3.47561966290000
H -2.18181315750000 -3.29039028230000  3.12418925570000
H  1.70696408030000 -2.21046375420000  3.68859468720000
H  2.07586303360000 -3.40314193430000  2.98004099910000
H  1.86016668600000 -0.84688055680000  2.17781001240000
H  1.32400913090000 -0.04364934170000  0.92970313170000
H -0.71282293470000 -1.52681397950000  1.23481302670000
H -0.16204574870000 -2.43838803970000  2.41484108120000
H -3.19828079350000 -5.01150801600000  7.64825020480000
H -2.82399152160000 -4.02191932700000  6.59493311090000
H -2.57378828770000  0.85613302890000  0.65856767640000
H -1.78381093420000  0.09742358540000  1.60868492570000
H -0.15620385180000  0.62417312540000  3.20041418100000
H -1.25181444890000  1.52118480800000  2.50286572180000
H -7.09032049190000  0.52517330090000  4.93956762300000
H -7.26236167710000  1.48394302860000  6.10702598540000
H -1.75491852660000 -2.42949252590000  5.76715243740000
H -1.07810382890000 -2.45311319080000  7.12349023540000
H -1.28939575040000  1.83488788050000  4.60453859980000
H -1.75768128070000  1.49454170380000  6.03555629770000
H -1.58067365030000 -0.34867866690000  6.20482468170000
H -2.88834609270000  0.00357645240000  6.90259218440000
H  0.67449875680000  2.49404689300000  3.89816909790000
H -0.71083044110000  3.09974101720000  4.16525756230000
H -3.04420503820000 -3.39000469840000  1.11306674710000
H -3.05497371710000 -1.79895735660000  0.59554124330000
H -4.79106462580000 -1.46067370920000  6.21578172000000
H -4.99086220610000 -0.00056164760000  5.70598277390000
H -3.80885818710000 -0.79935401610000  2.08811996920000
H -4.05412546240000  0.33635526000000  3.10935512750000
H -6.97692633080000 -1.85182447650000  5.37053714360000
H -7.00592152880000 -1.77080672470000  3.79513612940000
H  0.73562318770000 -1.31102906020000  8.66111572360000
H -0.45478869870000 -0.61563069960000  8.08008531250000
H -3.39757232780000  1.93171400960000  4.63349788250000
H -5.08141294540000  1.78695587480000  4.53653048020000
H  1.62642334330000  0.68663861910000  3.40119992490000
H  0.77639422050000  0.07550057480000  4.62863067650000
H -0.90092095290000 -4.34188094810000  4.00160796860000
H  0.00947882640000 -4.02262713200000  5.27105361070000
H -3.90045775930000  2.29805627230000  2.52059320190000
H -2.70999119710000  2.65916812950000  1.66542911170000
H -5.37047390990000 -3.26500183030000  4.99377505820000
H -5.00647290030000 -3.61974038160000  6.44696760300000
81
Energy/monomer =  -0.220846  +-  0.00131927  eV
O -1.32690937890000 -0.86503016410000 -0.27322902020000
O  1.56580963820000 -0.64377174420000  0.63285986010000
O -3.60822862120000 -3.33019710330000  2.89860024850000
O -5.45635060270000  3.50099919270000  5.37419113270000
O -5.99039358130000 -3.04979743310000  7.18316900400000
O -6.02010137500000 -0.57553996510000  6.27941389540000
O -2.82540642720000 -1.18225957600000  1.91320626970000
O -0.90426998050000 -3.10671531880000  3.34478466220000
O -4.69005183120000 -0.02429829810000  4.19477690560000
O -4.49770087040000  2.45794260580000  2.77830735210000
O -1.39304450500000  2.56563552930000  1.44829025410000
O  0.48183388310000  3.38605764870000  3.56008251100000
O -0.09492447120000 -0.66980880680000  6.64813521390000
O  0.90378687310000  1.23388478500000  2.23083891190000
O  1.59369931500000  0.88587692630000  5.16411812480000
O -4.11445804500000  1.54759290170000  6.46513252070000
O  1.74422383730000 -1.06888263250000  3.40201747230000
O -3.32709386050000  1.07394315290000  0.64506379610000
O -2.45068353500000  2.37294540960000  4.37924111480000
O -1.24336350060000  0.00484518220000  3.93702775430000
O -3.21979098650000  4.66195843740000  5.25488426330000
O -2.77595958200000 -1.01818801890000  6.20545999900000
O -1.48230827170000  1.57672239410000  7.45914034880000
O  0.48874065550000 -2.84126512770000  5.55758286690000
O -3.88705004470000 -3.15057654010000  5.39532283750000
O -1.63368391660000  4.76861160380000  2.71069574690000
O -0.90073749680000  3.75024219820000  6.04495859970000
H -1.81113608860000 -0.06059756390000 -0.47448505970000
H -0.38367956090000 -0.75164925500000 -0.40178453620000
H  2.40591976170000 -0.74360413170000  0.15305006590000
H  1.53238086410000  0.23356139310000  1.07548860490000
H -4.23407440020000 -3.92316959060000  2.56538836900000
H -3.84652961870000 -3.30971324790000  3.87418388360000
H -4.99757334620000  2.75435435820000  5.91045036210000
H -5.34582969500000  3.21998587330000  4.45082424030000
H -6.81592653320000 -3.41140787590000  7.42964935680000
H -6.11236742040000 -2.07080410180000  7.05765425420000
H -5.20140376320000 -0.02577593860000  6.29123830110000
H -6.77507383300000 -0.10037985010000  6.69848349690000
H -3.18849946100000 -2.06980332160000  2.10227116640000
H -2.30318393420000 -1.28347642520000  1.12531157010000
H -1.80992312750000 -3.38368590990000  3.22865793820000
H -0.98143791720000 -2.21296678770000  2.92578455370000
H -3.89587424720000 -0.53740198570000  4.52685569390000
H -5.60355480610000 -0.42117085040000  4.57275082270000
H -4.57779318570000  1.63632049160000  3.31891830430000
H -3.55001859230000  2.69557798140000  3.08291896510000
H -2.19160858920000  2.20904216650000  1.02279436970000
H -0.67220863630000  1.93937623560000  1.40590874960000
H -0.05155669880000  3.03036718960000  4.25245364300000
H  0.15016471700000  4.24173647830000  3.24440185410000
H  0.58498158870000 -0.05024125070000  6.21159895080000
H  0.13197561810000 -1.52392723200000  6.17245124290000
H  0.44909617470000  0.50670316880000  2.75725285050000
H  0.74357262880000  2.11905483670000  2.58717749290000
H  1.69621003420000  0.16689812280000  4.51189951140000
H  2.15310576100000  1.64549650740000  4.86123555710000
H -3.73580136060000  1.67839831240000  5.58439474080000
H -3.29357127710000  1.67466886760000  7.03020610130000
H  1.91688990480000 -0.88233143350000  2.49055718600000
H  1.23649655550000 -1.86228888440000  3.52887661720000
H -3.59216277760000  0.25226874650000  1.03441428920000
H -3.96714995950000  1.67504188130000  1.07866554450000
H -2.01560050130000  1.50247905040000  4.25661785760000
H -2.05899993280000  2.84359063730000  5.10594011140000
H -1.97006852930000 -0.34122210540000  3.32039892570000
H -1.24874972430000 -0.52547775190000  4.73483549080000
H -4.12249637160000  4.27098208460000  5.24075941550000
H -2.92685807590000  4.82632718870000  4.31773422910000
H -3.02353271960000 -0.13712390500000  6.56184257330000
H -1.83414950610000 -1.07948574540000  6.37879924340000
H -1.03619396130000  0.80586297040000  7.11794996910000
H -1.03647663240000  2.22905711780000  6.86732458270000
H  0.00725090520000 -3.16054111100000  4.76250760340000
H  0.87143100730000 -3.57357445710000  6.10476293930000
H -4.61847951670000 -3.27457476770000  6.09760954180000
H -3.52545231320000 -2.29738940880000  5.78422501200000
H -1.41681560900000  5.37904270920000  2.01598336060000
H -1.43590341730000  3.85517005060000  2.29824130290000
H -1.83882221990000  4.19773917330000  5.99164280140000
H -0.25510724080000  4.44478237740000  6.09049008170000
81
Energy/monomer =  -0.235853  +-  0.0014299  eV
O  1.15461576480000 -0.84980315320000 -0.59013930290000
O  0.96029809870000  1.58736319220000 -0.08966156780000
O  1.14379206270000 -2.62507888740000  3.48068314600000
O  0.61471679680000  4.18017259070000  4.17882785960000
O -3.27830250500000  0.82579016000000  1.31928272270000
O -2.14242409120000 -1.19504648720000  4.51121312400000
O -1.15377898110000 -0.87806993630000  1.08406070970000
O  0.23789767580000 -0.48173965050000  5.31320554160000
O -0.56062249880000  0.76574616810000  3.12957919600000
O -5.66188251230000  2.44103819370000  4.75259966390000
O -4.35725286030000  3.50156181690000  2.76365883510000
O -0.62636273590000  4.47617191720000  7.69075547920000
O  1.89308184790000  1.77343910540000  2.73945640080000
O -0.49748381810000  5.72430585200000 -0.09054967840000
O  0.89898150890000  4.21565204390000  1.67202621720000
O -3.19725085050000  1.38207094370000  6.36003396010000
O  2.19864699630000 -0.67453636510000  1.90877696380000
O -1.43177922560000  2.74209938540000  1.20696259580000
O -1.92233454620000  3.08663964710000  4.14467076060000
O -2.11880573150000  5.35902942670000  1.97221684800000
O -4.94614130150000  3.52582059130000  7.14904193390000
O -4.02945212840000  0.62163673350000  3.99499655720000
O -1.08657585640000  6.23969600280000  4.39413770600000
O  2.07745256710000  2.05814346390000  5.31934197520000
O -1.60180505370000 -3.26432613380000  2.83726138670000
O -2.76056368760000  4.48162645390000  5.97169599630000
O -0.32193604890000  1.80354293880000  6.50268399080000
H  1.78467899230000 -1.15927867180000 -1.25374242910000
H  1.12317753270000  0.15007199440000 -0.49233658570000
H  1.27645642970000  2.30945385730000 -0.69058136980000
H  0.21603545520000  2.05219191430000  0.45404527950000
H  0.99838753190000 -2.22963501120000  4.36355157070000
H  0.36628128510000 -3.09390908250000  3.19900721770000
H  1.38808751010000  3.63650546460000  4.38813146750000
H -0.23492687560000  3.67473431680000  4.20742181290000
H -2.68987637850000  1.60380935060000  1.27303970610000
H -2.77647011510000  0.16401151540000  0.83156466780000
H -2.90021811670000 -0.52112117810000  4.57316991170000
H -1.47492320910000 -0.80490387780000  5.08097770810000
H -1.33327393920000 -1.69243094060000  1.65737267020000
H -0.55428246020000 -1.26048603390000  0.45003402810000
H -0.18080941150000 -0.33383089480000  4.45000340350000
H  0.19170417880000  0.41293546140000  5.74708124410000
H -1.11985898960000  0.32410991810000  2.44059231920000
H  0.35073164020000  0.90345465330000  2.76707229170000
H -5.14069800770000  2.98799931860000  4.09656447780000
H -5.54820836590000  2.90735900390000  5.59664434650000
H -4.17439345580000  2.90953949030000  2.04937576990000
H -3.76676397560000  4.20898049120000  2.52732199680000
H -0.62249880460000  4.70825633290000  8.64226839810000
H -1.43929084740000  4.81863588820000  7.28792499160000
H  2.38292959650000  1.62380460000000  3.58135087100000
H  2.11622575100000  0.91818042660000  2.22431776870000
H -0.03927427410000  5.85686030950000 -0.92081405700000
H  0.16650154590000  5.38242126620000  0.54188059040000
H  0.86017620620000  4.46220210790000  2.62189731200000
H  1.73698324680000  3.63420661730000  1.70566357840000
H -3.89998798940000  1.34974181060000  7.07238256110000
H -3.59487914110000  1.01892384100000  5.57232625960000
H  1.86379294800000 -0.80660433980000  0.97997991750000
H  1.91792726470000 -1.39016639170000  2.48072972810000
H -1.44281537530000  3.71850560080000  1.07891494150000
H -0.89681799010000  2.67281822480000  2.02987212660000
H -1.36535879900000  2.29331792320000  4.17844191620000
H -2.82957979110000  2.83616508200000  3.80617672750000
H -1.68986764940000  5.67227553930000  2.77808742900000
H -1.51950904090000  5.70162940660000  1.30151113100000
H -5.31303040640000  4.06995305560000  7.90201491740000
H -4.03909588920000  3.91798260450000  6.87362266660000
H -3.99613709130000  0.62237062910000  3.03817773720000
H -4.64764703800000  1.31845128930000  4.31546727240000
H -0.51329968940000  5.40230506130000  4.50341503220000
H -0.52776367480000  7.01574259190000  4.25436862620000
H  1.29359394770000  2.16429871730000  5.86237077290000
H  2.29636607070000  1.10273279340000  5.50927032550000
H -1.94049062820000 -2.54009664970000  3.44484206290000
H -2.28268476700000 -3.92293603550000  2.92901961270000
H -2.48706853370000  3.82342387190000  5.30032162780000
H -2.65710794040000  5.40093402920000  5.57900453800000
H -0.38947989050000  2.70279918210000  7.01450218510000
H -1.23383713710000  1.43143868110000  6.55729826020000
81
Energy/monomer =  -0.211745  +-  0.00156214  eV
O -1.26060120300000 -0.28330681790000  0.71946655030000
O  0.61664072530000  1.27124010790000  1.96852183210000
O -1.42158138900000 -5.14369670710000  5.37982245430000
O  3.04666101290000  0.14815861330000  5.12496934080000
O -3.57615256820000  1.13392793240000  1.23769845810000
O -4.20575971080000 -0.40521579320000  5.73397386380000
O -4.12441888210000 -2.51184618540000  2.90125466570000
O  1.30429579010000 -0.96730905900000  3.31946309550000
O  0.25372665210000 -3.35330039900000  4.09736619570000
O -2.40243326750000  1.40420148450000 -1.04579728630000
O -1.01263735360000  3.20729903300000  0.47806516240000
O  1.02436483740000 -1.83459238830000  6.23877104910000
O -2.09753048040000 -1.61877291110000  4.61009130920000
O  0.73710207160000  2.04337416690000  8.05406665070000
O -1.58687926250000  3.73270871410000  5.09506534050000
O -2.57878128900000  1.70391190090000  6.74169152600000
O -1.46924190780000 -2.40338584340000  2.26687179140000
O -2.25403635690000  0.76971863790000  3.62468562600000
O -0.26485950800000  0.70631273270000  5.40176901760000
O -0.65071433500000 -0.47527423160000  7.88873799580000
O -5.03829454830000  0.05572280250000  3.23798650480000
O -5.02089723630000 -2.44757706360000  7.21876832520000
O -1.66648595590000 -2.85618539770000  7.25847965230000
O  0.51812815000000  3.46626089660000  3.66121476640000
O -3.62627560180000 -3.78709947920000  5.26219812040000
O -2.90337462400000  3.39909868270000  2.50676549960000
O  1.72447454690000  2.43244902640000  5.71921947630000
H -1.72925939800000  0.26192960820000 -0.01968381490000
H -0.71183518600000  0.39234485810000  1.14307706970000
H  1.20224537540000  0.49609494960000  2.11119692450000
H  0.44040202140000  1.58568337660000  2.93714681620000
H -1.62171001770000 -5.92369397640000  4.85301040100000
H -2.22537419970000 -4.58716115540000  5.35286390040000
H  3.79958773800000 -0.24161197770000  5.56905661280000
H  2.88701360080000  1.06727833640000  5.47303505810000
H -3.32475722920000  1.39622095030000  0.32384300300000
H -2.89826327350000  0.52672167980000  1.62222021410000
H -4.94090759940000 -0.08425386670000  5.19118261010000
H -3.57206733360000 -0.80177640540000  5.08167640720000
H -4.45899969770000 -1.57118855980000  3.12834291350000
H -3.27773383700000 -2.38145321910000  2.39790687610000
H  0.83166330690000 -1.75728133220000  3.63440622310000
H  2.13541114200000 -0.85577582140000  3.81513857940000
H -0.26003050780000 -4.01312454300000  4.62858092250000
H -0.32946305790000 -3.19865826900000  3.30151614970000
H -1.76794193050000  2.22776755260000 -0.70789952080000
H -2.51231277230000  1.56237809100000 -2.00932953590000
H -1.83350058850000  3.39839270790000  1.10045159480000
H -0.33966818500000  2.59465353690000  0.89558145380000
H  0.99837885920000 -2.58878518840000  5.58958696330000
H  1.68826980820000 -1.24529055130000  5.83605020470000
H -2.69923834580000 -2.32633836890000  4.79809388210000
H -1.45902211290000 -1.81983455540000  5.39687734470000
H  0.66576898200000  2.71951874040000  8.69340987540000
H  0.53543126630000  1.20921161960000  8.50069752130000
H -2.40316558130000  4.25106439190000  4.86665515580000
H -1.88930999730000  2.95185294950000  5.72202125000000
H -3.32082528030000  1.17600483060000  6.42764369500000
H -1.81587953310000  1.17203001670000  6.97078237110000
H -1.15424892180000 -1.64698003350000  1.61951244060000
H -1.28210318760000 -2.01538536150000  3.17174678250000
H -2.07082874870000 -0.15714228790000  3.38409051090000
H -1.72566125020000  0.96560971500000  4.47407971950000
H  0.27071925720000  1.45388087180000  5.73217647880000
H  0.23189941280000  0.13332823140000  4.73849952630000
H -1.09989523220000 -1.32267126520000  7.92065092590000
H -0.01225462490000 -0.71952388160000  7.22685368160000
H -4.28738124930000  0.67129518720000  3.42724890210000
H -5.20148880880000  0.34009003440000  2.29511344940000
H -5.32526571500000 -2.49742190550000  8.09208755970000
H -4.91556885100000 -1.53972526780000  6.92963498130000
H -2.51617534800000 -2.93709340800000  6.81126296380000
H -1.20892988120000 -3.67388678370000  7.39710898520000
H  0.69306914860000  4.08597139730000  2.94543885180000
H -0.26852414270000  3.69318428990000  4.14989601290000
H -4.33704339260000 -3.53471501170000  5.83593809010000
H -3.83428188650000 -3.42999671420000  4.29288939690000
H -2.22680805180000  3.50035866000000  3.14171052570000
H -2.94386933960000  2.40369317000000  2.31025136300000
H  1.39612362180000  3.17871479430000  5.19699323270000
H  1.41373281190000  2.63397656790000  6.63525328060000
81
Energy/monomer =  -0.227422  +-  0.00151688  eV
O  0.37935505870000 -0.04231436090000 -0.24458230360000
O -0.13517563070000 -0.87180476850000  2.35955342710000
O -0.70333419980000  0.23420928080000  7.27783162260000
O  2.15485810330000  2.33122949080000  5.60823438350000
O -2.19882021170000 -0.16177182380000 -0.31615254030000
O -4.82553663240000 -0.43468462890000  2.11926468000000
O -2.81712464550000 -2.54387437280000  2.91977025910000
O  0.91175965850000 -1.71397832120000  6.48984005020000
O  2.93666974800000 -0.32405935950000  5.43480476240000
O -4.34402416590000  3.29815630100000  1.77038839090000
O  3.32648238350000  1.32332822760000  0.24633834890000
O -2.47871526730000  0.53480439350000  2.87061869240000
O -1.90485550130000  3.45784587290000  5.09049931610000
O -0.83531889220000  2.78775003700000  2.75607195880000
O  0.82634829850000  2.56453162670000  0.38961659760000
O -2.28011818460000  2.40545413240000  0.56298234810000
O -1.11676827730000 -2.95024930600000  0.38361691770000
O -4.87812463670000  1.83443406690000  3.69424405400000
O  0.02505949360000  0.98211726790000  4.64959621590000
O -3.98546649040000  2.22755937810000  6.44867824310000
O -0.83401029880000 -1.65769837230000  4.64246751190000
O -2.78077595890000  3.32923197630000  8.43806045940000
O -2.83812422060000  0.17344124370000  5.50657863180000
O  0.86939747170000  4.96334984780000  1.72419079200000
O -0.28981175570000  3.10640413040000  7.11797755840000
O  2.44708441010000  0.09644687260000  2.80145540250000
O  2.04874244050000  2.88873689990000  3.10789563000000
H  1.16801302890000  0.33148824280000 -0.62839824360000
H  0.42711083670000  0.14339876500000  0.68238194630000
H -0.26542619330000 -1.60390010440000  1.65899297200000
H -0.29072954060000 -1.31943788900000  3.26656198420000
H -0.32113655460000 -0.68649724860000  7.45743331760000
H -1.47184240000000  0.15450737850000  6.68249021580000
H  1.67403925620000  2.94434479440000  6.20722533800000
H  1.51362733840000  1.66699158600000  5.26550661840000
H -2.50422302700000 -1.01903209450000 -0.59856054370000
H -1.20571115120000 -0.12076355180000 -0.40600805550000
H -4.13032630800000  0.24093605200000  2.19209770160000
H -5.13888220190000 -0.43952774070000  1.19615855660000
H -2.14174077100000 -2.38167517480000  3.59322953530000
H -3.53562724990000 -1.94144211190000  3.13458916920000
H  1.22791655100000 -2.43001398980000  7.01150724070000
H  1.75643754000000 -1.22070078400000  6.14336422190000
H  2.72637852070000  0.61161091630000  5.76765592610000
H  3.03125411390000 -0.15088130640000  4.41939460610000
H -4.99549774780000  3.90453306620000  1.46198752380000
H -4.56752827210000  2.91591494320000  2.66857785250000
H  4.18398594370000  1.75075087040000  0.14371502610000
H  2.73434667890000  2.07165500300000  0.39046620860000
H -2.18804767230000  1.26065743420000  2.28851865810000
H -1.92647538210000 -0.23656941360000  2.55889634890000
H -1.72727087370000  4.39647822220000  5.27588479710000
H -1.54827583750000  3.32559819120000  4.13365067100000
H  0.14241699850000  2.79196463480000  2.74875115370000
H -1.21674376330000  2.78902536210000  1.80440907880000
H  0.71324459260000  3.51414037400000  0.21358933570000
H  0.00401980870000  2.09012265120000  0.21210939930000
H -3.08928068330000  2.87500113090000  0.85431701780000
H -2.53907804210000  1.45199148340000  0.13086972910000
H -1.66578427730000 -3.15049978680000  1.18429650780000
H -1.01103953000000 -3.81450070550000 -0.06776960860000
H -5.24929582590000  0.92286081250000  3.55629636940000
H -4.78736388580000  2.13590438450000  4.66564548470000
H -0.53721889650000  1.20687871150000  3.87200679480000
H -0.39767735090000  0.33918933460000  5.23980292880000
H -4.08972432560000  2.77697971510000  7.26151850790000
H -3.14103646040000  2.46879370580000  5.94612401840000
H -0.25405687880000 -1.74936694840000  5.44066115580000
H -1.61332997720000 -1.07704339770000  4.88632425910000
H -2.56121313330000  3.63206979620000  9.32235498400000
H -1.96628200690000  3.27151421370000  7.92881215400000
H -3.61320079150000  0.55052959960000  6.05364288130000
H -2.87797804690000  0.47800122700000  4.56888921420000
H  1.58929120880000  4.60135576790000  2.28405051420000
H  0.12825677450000  4.38163317310000  2.06948474730000
H -0.79289102770000  2.99946518810000  6.23493575690000
H -0.16030076530000  2.15814590740000  7.31955904340000
H  2.92698932980000  0.13678770950000  1.92416169390000
H  1.56154730890000 -0.35916730280000  2.74860269850000
H  2.31533980370000  2.80595209530000  4.06672442250000
H  2.22607709800000  1.93054855030000  2.78403036280000
81
Energy/monomer =  -0.23004  +-  0.00121614  eV
O  0.00446969960000  0.51624816730000 -0.99791620720000
O -1.82711015030000 -1.11949437450000 -0.32711401110000
O -1.46706313670000 -1.88631395740000  4.53258153010000
O -1.71128591680000  3.08989576520000  3.36939588540000
O -3.39874106180000  1.84059977110000 -0.70755575110000
O -1.34996358620000  2.48938001290000 -2.47822161000000
O -4.56083005390000  1.56532957930000  2.18184302300000
O -4.41628763290000 -2.47061706170000  4.28747626080000
O -0.60060350550000 -2.38132154900000  1.92643365960000
O -0.75854320350000  5.43221625010000  2.03869522590000
O -2.15479621470000  0.41654838450000  2.78294983780000
O -4.65919489180000  4.43313016550000 -1.39035298700000
O -4.57094577940000  4.20678163240000  1.35204542260000
O -1.82654238340000  4.99375169800000 -0.59688812620000
O  0.25625823430000  4.83732803610000 -2.33357475530000
O -1.40027312890000  2.66266959100000  0.72938546730000
O -4.70367840820000 -0.34217153290000  0.26537317570000
O -6.83648325520000 -0.00395736490000 -1.32490723630000
O  0.73318246010000  1.77401576580000  3.54728207090000
O -3.40424740610000  1.91833229020000  5.21041252120000
O -3.26230847270000 -1.84091619530000  1.79536638770000
O -5.15261347060000  0.03758706020000  4.54881955740000
O -1.12198381770000  0.59908160570000  5.67847089050000
O  1.09597776080000  3.04830579810000 -0.55402373350000
O -6.22576424000000  2.34093989080000 -0.44606194320000
O  0.36210915290000  0.14671404180000  1.68864704340000
O  1.51812084680000  3.88166919490000  2.01354548620000
H -0.53057904810000 -0.29871018990000 -0.99525960250000
H -0.60325892590000  1.14383914300000 -1.51920576950000
H -2.36157225710000 -0.35922006570000 -0.18765815760000
H -1.81254198850000 -1.67345078050000  0.48743083560000
H -2.37089198150000 -2.20073394030000  4.75624296870000
H -1.13257499020000 -1.15424752790000  5.16518614950000
H -1.82696162620000  2.84342551000000  2.39188121450000
H -1.49071392290000  4.07488661750000  3.36601294900000
H -3.98319904850000  1.03838517620000 -0.41263835090000
H -4.05373496950000  2.41863708040000 -0.97156090140000
H -2.19006304480000  2.46704628170000 -1.93297685210000
H -0.97971247700000  3.31983863830000 -2.18504465330000
H -4.88131400170000  0.88628864940000  1.45316532820000
H -3.70123886890000  1.20041193030000  2.49690260200000
H -4.74428925300000 -1.61397892070000  4.43042096730000
H -5.03309078330000 -3.07448294910000  4.62462696440000
H -0.93698408340000 -2.14771274120000  2.95434291880000
H -0.34173662440000 -3.31455534030000  1.88575875770000
H  0.22458268950000  5.49294760900000  1.98185177930000
H -1.20312223650000  5.59892366080000  1.11553200280000
H -2.10775086850000  0.16613703360000  3.76354551130000
H -1.26849117030000  0.31796015900000  2.37822889420000
H -4.46997405290000  4.45650187540000 -0.42182911420000
H -3.95607862520000  4.90079213650000 -1.90928464020000
H -4.65090832520000  4.61410146990000  2.16839808600000
H -4.41104512280000  3.22485448520000  1.50242315310000
H -1.66604145660000  4.19510438770000 -0.00414028850000
H -1.00029508650000  5.18783613230000 -1.09943357640000
H  0.70922547970000  4.24247658980000 -1.69618129730000
H  0.76982601320000  4.70989846590000 -3.13307566500000
H -0.60774677450000  2.68861153180000  0.18412662110000
H -2.02747821240000  2.10371405140000  0.18012531720000
H -5.55176789040000 -0.44233067810000 -0.31459330390000
H -4.33856301790000 -1.22434748820000  0.49568534330000
H -6.87385684070000  0.20415472040000 -2.26026065710000
H -6.81429081760000  0.94502960330000 -0.92085576140000
H -0.19310243490000  2.15113089710000  3.43563696990000
H  0.83275644820000  1.04078279960000  2.90882531270000
H -4.33393901170000  2.24549646770000  4.95515770690000
H -2.95929353600000  2.20284208210000  4.35955607850000
H -3.42294740290000 -2.40794400080000  2.54383800600000
H -2.89328144800000 -0.95994607150000  2.14213015040000
H -5.24939391830000  0.46908333420000  3.65689466910000
H -4.34260161350000  0.46058254740000  4.87998804870000
H -1.74463563910000  1.29364128590000  5.92589151340000
H -0.47837518410000  1.09847035130000  5.14961737930000
H  1.64380490900000  3.32631691060000  0.21306956370000
H  1.34169220710000  2.16095003620000 -0.77310614990000
H -5.69494752010000  2.91337044860000 -1.00487263610000
H -6.30216241890000  2.86689644440000  0.35588991620000
H  0.55860289740000  0.39279829290000  0.75668335480000
H  0.16250632350000 -0.81860915090000  1.65116323970000
H  1.84682804450000  3.34093892900000  2.76649044000000
H  0.55230833540000  3.89072305130000  2.12689247820000
81
Energy/monomer =  -0.202555  +-  0.00158273  eV
O -0.20117068230000 -1.63495587550000 -1.66056127530000
O -2.01227668370000 -0.22181304430000 -0.03380706160000
O -2.51978771130000 -2.43661379500000  4.46820218790000
O -0.65216900110000  0.29711537600000  4.53743416260000
O -2.92996833480000  4.44044290710000 -1.57797687050000
O -2.25481458530000 -0.04324041450000 -2.78290085510000
O -4.24079449120000  3.44287427770000  3.18113584420000
O -2.24959567050000  1.48623059630000  2.27031296050000
O  0.49908800280000  0.77813586570000  1.89424690610000
O -2.06593154880000  4.58749648300000  1.13170546810000
O -1.17091243240000  2.51692081610000 -0.09394557340000
O -5.36407490850000  5.81504292460000 -1.18984337480000
O -4.82624956050000  5.04557202620000  1.27878678010000
O -4.46733383060000  0.23885455700000 -1.00880218440000
O -1.81203688550000  2.82284616450000 -3.43749843590000
O -1.32649535480000  6.21443740580000 -0.62552661630000
O -4.03649583330000  2.61696521750000 -0.13299659520000
O -2.06937441730000 -2.86060858560000 -3.09479814580000
O  1.03021182650000  4.93739807080000 -0.30308728430000
O -4.88124665690000  0.37899675510000  2.86696443630000
O -3.29602216430000 -2.51733813470000 -0.65391429690000
O -3.08703448320000 -1.59398578430000  2.01585697850000
O  0.29504051670000  3.54426893630000  2.22544583810000
O  0.57156760840000  3.01888255300000 -2.08295146980000
O -6.42381940910000 -0.02071703120000  0.70124425510000
O  0.88482995860000  0.69444311510000 -0.78300001670000
O -1.70044721310000  3.20708893820000  4.18538170650000
H -0.83614698120000 -1.24955017120000 -0.97143359980000
H -0.73400882720000 -2.28964354320000 -2.14659106570000
H -2.92006488060000 -0.24930402940000 -0.36589357420000
H -2.17835402340000 -0.52994280330000  0.87648224320000
H -1.79083120610000 -1.78596293280000  4.44240622170000
H -2.15241851620000 -3.17643506090000  4.98769039950000
H -1.33663269980000  0.89636281150000  4.11390993640000
H -0.20567745270000  0.87906022950000  5.15939880300000
H -2.46338790850000  3.99590364920000 -2.29245951740000
H -2.65546963980000  5.32678564420000 -1.47932732540000
H -1.70807683370000 -0.28345055530000 -1.95346828620000
H -2.07953953370000 -0.88264913400000 -3.27193968860000
H -4.09866448000000  4.21291829220000  2.55459043890000
H -4.96406462120000  3.67276297250000  3.74452727020000
H -3.02665552950000  1.19758949730000  2.68964115190000
H -2.03455761430000  2.34155507760000  2.76259033250000
H  0.65540466000000  0.63233091070000  2.87601717640000
H -0.47214061070000  0.90070131200000  1.83800044620000
H -1.84785638830000  5.16487977050000  0.36679596670000
H -2.06299776220000  3.69269276930000  0.79340626490000
H -1.93561241880000  1.89455485450000  0.07713037280000
H -0.35488398960000  1.95522049940000 -0.35762957730000
H -4.68034287050000  5.12562648190000 -1.43129096870000
H -5.17103685520000  6.63026074900000 -1.67568539240000
H -5.31283730600000  5.45883683230000  0.53041320350000
H -3.88424996470000  5.30716037910000  1.09184622270000
H -4.67121041840000  1.17147101900000 -0.67069229860000
H -3.98747050740000  0.32788249770000 -1.89584996730000
H -1.87862359580000  1.89389961060000 -3.28605468580000
H -0.88982526470000  3.03202306770000 -3.29106101920000
H -1.44691159750000  7.17752090470000 -0.77566080040000
H -0.32879370590000  6.08828349680000 -0.42910752230000
H -3.52253366870000  3.25146479750000 -0.70955413450000
H -4.29261281080000  3.12641408410000  0.69861399240000
H -1.99624040160000 -3.71177440260000 -3.59989278850000
H -2.74242123880000 -3.15335452210000 -2.46553614250000
H  1.04577178810000  4.34751293150000  0.44190105250000
H  1.05516368960000  4.34518875210000 -1.06869524360000
H -4.89547044990000  1.34070728270000  3.15174576460000
H -5.65899938670000  0.21349578200000  2.27072869320000
H -2.81467137180000 -2.20276211550000  0.15673041080000
H -4.00960631500000 -1.94197032410000 -0.86572224160000
H -2.94915231170000 -2.14519245800000  2.82033980240000
H -3.78974281820000 -0.94792529940000  2.23362786190000
H -0.48739344670000  3.75671309900000  1.66200678270000
H  0.69574008110000  2.67337812090000  2.02277582730000
H  1.20415498240000  2.30715752310000 -1.84671703000000
H -0.22512770620000  2.93856133290000 -1.39057821470000
H -7.31814923540000 -0.17296190570000  0.35753291920000
H -5.88262983860000 -0.04661858200000 -0.12195740020000
H  0.59703869060000 -0.12311548380000 -1.33029741670000
H  0.95214004870000  0.52932581560000  0.18561203440000
H -2.67503569880000  3.41752739720000  4.10603477290000
H -1.12545936700000  3.86629705790000  3.69930831520000
81
Energy/monomer =  -0.248049  +-  0.00137645  eV
O -0.95478280130000 -0.94617815010000  0.03688597150000
O  1.30432748660000 -2.30788353020000  0.28596433840000
O -2.30287746180000 -2.86531878080000  1.98910957210000
O  0.80766381860000 -2.03912492800000  2.97014989870000
O -5.93320465580000 -2.31567531480000  7.35800042430000
O -3.16308108460000  0.79814280360000  2.17673028310000
O -3.59736969130000 -3.06052505950000  6.47514711310000
O -3.85439847610000 -1.33087854870000  0.12883031380000
O  1.72566336280000  0.36019068360000  3.71550953990000
O -4.22412275360000  3.06882462710000  7.37621497440000
O -1.59952619160000  2.98631026920000  6.71129807790000
O -1.16469700170000 -3.02365584810000  4.43073742250000
O -1.32509384700000 -0.33331352210000  3.61120031150000
O -5.76846111950000 -0.51827531190000  1.61453273610000
O -7.43087878630000  3.01117562950000  7.15859732270000
O -3.35872092690000  0.67478463650000  5.62773316920000
O -6.16998966320000  0.58056181570000  6.58437174690000
O -1.28765304690000  1.51829788800000  0.10090862660000
O -2.54684142670000  3.55325136520000  3.56055504810000
O -6.23810394560000 -2.01331342370000  4.01458766580000
O -3.17790551730000  0.57277022070000 -1.65548515650000
O -3.72530593680000 -1.76530686110000  4.19397902650000
O -1.67414773660000 -1.29526332430000  6.46996445400000
O -5.58183245110000  3.78805287330000  4.99068159650000
O -5.67782574080000  1.34708525270000  3.66066171940000
O -0.01504517430000  2.16012266030000  2.62401428970000
O -0.26638983110000  0.85255734530000  5.68239643150000
H -1.88204111200000 -1.10770795070000 -0.31720361270000
H -0.82765310490000  0.02372769580000 -0.00277024510000
H  1.76651623030000 -2.75210312160000 -0.52963495480000
H  0.55305401040000 -1.80433450170000 -0.12237308400000
H -1.81702850950000 -3.17025366240000  2.78230241730000
H -1.52478478360000 -2.58454751690000  1.42631692390000
H  1.13348864930000 -2.13492103460000  2.04726255490000
H  1.30621736060000 -1.20808885570000  3.27016251190000
H -4.94460090850000 -2.45137657700000  7.29137803700000
H -6.27029381600000 -3.06004297070000  6.95094348890000
H -2.60642898200000  0.12594291270000  2.70777804930000
H -3.78784965820000  0.16509769610000  1.75457509050000
H -3.63802856320000 -2.57207789170000  5.56585697560000
H -3.43230560650000 -3.98125702170000  6.20565059640000
H -3.50905543010000 -2.03813755680000  0.71281274860000
H -4.72855267080000 -1.06159316660000  0.53948915550000
H  1.34347341050000  0.51094646410000  4.56642972040000
H  1.41977757470000  1.10313824940000  3.19143886780000
H -4.59329642170000  3.42184348240000  6.55240843660000
H -4.86435292750000  2.39545437620000  7.72449330970000
H -1.72618328660000  3.66804618640000  6.00498444420000
H -2.49904613140000  2.98994158770000  7.02262340560000
H -1.54062439970000 -2.26787230300000  4.95667832590000
H -0.16635650010000 -2.83270454750000  4.29120583120000
H -0.88363317550000 -1.19471545060000  3.42693830210000
H -1.02267412660000 -0.07104401460000  4.50944691300000
H -5.86167941930000 -1.30677382110000  2.28503876340000
H -5.82619477970000  0.29249125620000  2.19257638930000
H -7.82386698090000  3.53754191050000  7.87793013690000
H -7.07669787440000  3.65317372120000  6.49776350860000
H -2.92555173290000  1.52004929790000  5.85766845630000
H -4.18564242330000  0.64664167610000  6.18791788410000
H -6.27364327990000 -0.22432048500000  7.07652873880000
H -6.69810256720000  1.26357646740000  6.99564091110000
H -1.79306561000000  1.66177375250000 -0.77016485830000
H -2.03922780820000  1.24386024970000  0.66707002290000
H -1.59950549300000  3.37893421470000  3.36158428810000
H -2.94199905220000  2.68877709440000  3.27104370150000
H -5.99483258450000 -2.95008367540000  3.98956295100000
H -5.52851492290000 -1.50916986980000  4.37714678050000
H -3.70874002540000 -0.12880625120000 -1.23117962130000
H -3.61920949630000  0.81352081340000 -2.47029244410000
H -3.09531389970000 -2.09639094340000  3.47908830000000
H -3.34000142870000 -0.90523042410000  4.46109958090000
H -2.35029182790000 -0.60033006740000  6.36427897730000
H -2.01653023200000 -2.18532397580000  6.65878931390000
H -5.53221633160000  3.01755159850000  4.39432159770000
H -4.84163419840000  4.42477937820000  4.84037421930000
H -5.95137201030000  0.95569461390000  4.56234613220000
H -4.76526988210000  1.09152440620000  3.53061508450000
H -0.31706206270000  2.37556167660000  1.72043924590000
H -0.33645864930000  1.31965751780000  2.98715119130000
H -0.21529828990000  0.16976798750000  6.39223063210000
H -0.67028972330000  1.65760657180000  6.08334350000000
81
Energy/monomer =  -0.230741  +-  0.00133376  eV
O  0.98289836490000 -0.00394642580000  0.10582443620000
O  1.34893988500000 -2.67991971360000  0.33138489410000
O -0.21928222890000 -1.32432689180000  2.84706905400000
O  2.47076822030000 -1.82537924330000  2.59674962760000
O -1.17955611310000 -2.59718853020000  0.57673282820000
O -2.34703661030000  3.60594771820000 -1.26214890080000
O -0.28398194800000  0.35588232510000  6.00106243270000
O -3.48794926080000  0.35499635130000 -0.71767127100000
O  1.30060828150000  5.48614581810000  0.70243979610000
O  1.55226557090000  2.82128750760000  5.24661362000000
O  0.45241596990000  5.33803837310000  4.45103568060000
O  1.98883686810000  0.24636881980000  4.25520450690000
O -0.62764509600000  3.53393736150000  0.93625683200000
O -1.30494201200000  0.76424935750000  1.38117292130000
O -0.03495441420000  1.81378012980000  3.35045060680000
O  1.75529429490000  3.73244474020000  2.66880266650000
O -2.58170496300000  2.48295300870000  4.30033282310000
O -0.83610607290000  6.08646451880000 -0.53468008800000
O -2.07851449520000  4.67386021470000  2.76421267780000
O -3.64704954500000  2.76928441920000  0.94424189560000
O -0.63199304550000  1.52462070410000 -1.16756631800000
O -3.31833316380000 -1.07618359860000  1.49377821890000
O  2.56848686320000  1.49670547070000  1.67191589450000
O -2.38993727970000 -0.17467187290000  4.13644119800000
O -1.36731117810000  7.11474106940000  1.81678845860000
O  1.12103089370000  7.19399282710000  2.81995071720000
O  1.73072337040000  2.98790920990000 -0.74415469560000
H  1.34176108340000 -0.85613107100000 -0.11416688350000
H  1.56483632860000  0.41217415590000  0.77982855950000
H  1.82273074510000 -2.48974868460000  1.22913966810000
H  1.83995705350000 -3.36541712190000 -0.07946752390000
H -0.58009803640000 -2.08086065070000  2.39191981830000
H -0.87752860240000 -0.83318978830000  3.39057825680000
H  2.94916892280000 -1.20902697410000  3.16432972870000
H  1.55668793810000 -1.66700104250000  2.80096982290000
H -0.17236796500000 -2.47454295140000  0.52393511380000
H -1.30680156620000 -3.23482253810000 -0.13311202980000
H -1.76411818030000  2.91069079160000 -1.55567115000000
H -2.95794032800000  3.09837497560000 -0.69284632810000
H -0.45442337370000  1.06608004790000  6.67645032080000
H -1.16952108250000  0.09602353820000  5.58745726860000
H -2.50507203670000  0.46760573320000 -0.77477660320000
H -3.89133442840000  1.13306052840000 -0.37767332460000
H  0.57528030060000  5.71922259560000  0.06295941710000
H  1.73493243430000  4.71490729720000  0.32141922490000
H  0.85070544430000  2.32520556710000  4.81106422560000
H  2.33259190680000  2.35221310720000  5.04465405110000
H -0.42553271730000  5.26778572920000  4.07574340800000
H  0.37587304130000  4.78605920130000  5.29846983630000
H  1.23405614310000  0.71874215260000  3.80597943300000
H  1.74545147510000  0.40250470820000  5.19356181170000
H -1.17419523770000  3.95631044730000  0.17531022200000
H  0.25445851620000  3.87720461610000  0.74992827030000
H -0.63105072110000  0.07241856950000  1.16023404410000
H -2.18363829100000  0.36550530270000  1.28663147520000
H  0.29788335100000  2.60941126260000  2.87306770500000
H -0.55562640280000  1.35455124780000  2.56828073540000
H  1.74643724250000  3.82561136850000  3.66012119820000
H  1.59668374370000  4.56883890520000  2.23406339670000
H -2.54318871060000  3.30915306960000  3.77333871880000
H -1.68935086190000  2.16036589830000  4.21200274770000
H -1.46758375380000  6.61532216320000  0.01818179070000
H -1.35812429700000  5.47026111620000 -1.13985554750000
H -1.98949725420000  5.53092377720000  2.30336954450000
H -1.38750097330000  4.22274211910000  2.21715690040000
H -4.15404368390000  3.24248215590000  1.67025795650000
H -2.81272410550000  2.49207378820000  1.37242887970000
H -0.08748150280000  0.70436805650000 -1.05540786460000
H -0.74164151960000  1.68159941850000 -0.18151716240000
H -3.65846769090000 -0.82832881250000  0.61594769700000
H -2.63012343650000 -1.77788567810000  1.29963087520000
H  2.76852790220000  1.06021756930000  2.49604005170000
H  2.22564174500000  2.35864601620000  1.95435721190000
H -2.76038751480000 -0.65411252940000  3.37934089700000
H -2.63451289920000  0.78602983190000  4.03291306430000
H -2.01076104740000  7.83979342620000  2.02317947530000
H -0.42280048190000  7.33465559000000  2.09072535600000
H  1.27544457230000  6.60103742660000  1.97449066310000
H  1.13205714700000  6.57327847800000  3.59205705790000
H  0.97459159260000  2.41304574220000 -1.06443949760000
H  2.32373827090000  2.39930787760000 -0.26524584610000
81
Energy/monomer =  -0.19985  +-  0.00148603  eV
O -0.37063490900000 -1.03675640630000 -2.47249170750000
O  0.78249552480000 -1.80032337380000  0.66346369390000
O  1.39745322780000  0.36090198600000 -0.48417016240000
O  0.90130917160000  2.41473053490000 -2.09431695100000
O -1.96784987260000 -1.87871655250000 -0.42169698400000
O -4.27209131670000 -0.51826851720000 -0.03833394250000
O  1.99676063910000  1.64888970070000  2.65289432540000
O -3.88551875730000  2.03498373590000  3.45911006460000
O -3.83115144590000  3.44471399650000 -3.41956827530000
O -0.14147349690000  5.86160997400000  3.08556840890000
O -3.88811854010000  2.17630424350000 -1.02368244600000
O  1.63731405900000  3.30630187360000  0.57703131100000
O -2.31355841650000  5.85024641450000 -0.05610922660000
O -1.44270257350000  0.79873061170000 -0.34705305520000
O -1.42915052670000  3.37511131530000 -1.36480817450000
O -3.48712156700000  4.62698038120000  2.09013694010000
O -0.05099513570000  2.79390851710000  3.92998280780000
O -5.27800593760000  2.44111997550000  1.27320826030000
O -2.16696758190000  4.04995675990000  4.27880023560000
O -1.31528997050000  3.06725437420000  1.48790587680000
O -2.33321552700000  0.25750140720000  2.27444036380000
O  1.22515676450000  0.60628203260000  5.55969810060000
O  0.31691955210000  5.64979697980000  0.57506058220000
O  0.38619561250000 -0.50012313970000  3.04718450040000
O -2.70535034380000  5.59794291570000 -2.67455431020000
O -0.18539309370000  6.45515967880000 -2.23802747590000
O -2.10146114420000  0.95006644090000 -3.00822152970000
H  0.30405752780000 -0.58642598820000 -1.89625400150000
H -0.79510762450000 -0.37858251650000 -3.07599197960000
H  0.71551912430000 -2.01425435120000  1.57480603710000
H -0.06901289420000 -1.81333339020000  0.17927165740000
H  1.53188039190000 -0.52003288170000 -0.19846600270000
H  0.73913215800000  0.75070733450000  0.15697425280000
H  1.71162323990000  2.83489343500000 -2.41032150850000
H  0.99471387520000  1.56857152290000 -1.65649665480000
H -1.67312970720000 -1.56764491660000 -1.29963572610000
H -2.88083920370000 -1.60389201700000 -0.30968052340000
H -4.19418151970000  0.53643850650000 -0.17745357560000
H -5.06516629410000 -0.65402171570000  0.48735880790000
H  1.77339283300000  0.75579871420000  2.36427395360000
H  2.34917544110000  2.11291910040000  1.92377310480000
H -3.31864968120000  1.28110529890000  3.15642242480000
H -4.48143058360000  2.10702090140000  2.68349409920000
H -3.30268048240000  4.29486752950000 -3.03688745400000
H -3.40857277680000  3.32524732290000 -4.26572781870000
H -0.64470548280000  5.10045627740000  3.57064563960000
H -0.82927610790000  6.55247768290000  3.11224814330000
H -2.92307052600000  2.30024179290000 -1.03207167530000
H -4.12814882060000  2.50332624970000 -1.89404516290000
H  0.72846974590000  3.33728625250000  0.94390508320000
H  1.57827765240000  3.12537362040000 -0.37567814540000
H -1.41332873210000  5.46169349960000  0.25548879200000
H -3.01142333370000  5.50535640450000  0.63857638740000
H -1.68657877320000 -0.06239669340000 -0.56847247300000
H -1.11053867140000  1.08044453180000 -1.25953701870000
H -1.79315271150000  4.27590504520000 -1.40105948340000
H -0.52641903290000  3.23752602460000 -1.64074831020000
H -3.03051833920000  4.71890732730000  2.96038525320000
H -4.16123256690000  3.93015201290000  2.22651293360000
H -0.60548025220000  2.78022328600000  3.09430641210000
H  0.82431479390000  2.58918811910000  3.62362121640000
H -4.82378358120000  2.61971028900000  0.41484336950000
H -6.15211820220000  2.62860270660000  1.05209407600000
H -2.84103800360000  3.33732352040000  3.99901566020000
H -1.38827654660000  3.47742392270000  4.45527921050000
H -2.03077267540000  3.62517929110000  1.88224668850000
H -1.43755508540000  3.05046454080000  0.49578042980000
H -1.70802614450000  0.62463566920000  1.57044550530000
H -2.87650482430000 -0.41954792310000  1.78411024160000
H  0.98089229100000  1.44088225260000  5.19588470380000
H  1.82698905880000  0.88601234170000  6.21539337230000
H  0.97936648480000  5.00175375810000  0.21872642310000
H  0.39458788260000  5.65796528460000  1.52452402500000
H -0.56083063940000 -0.38175947990000  3.07115005160000
H  0.75017687600000 -0.31773387060000  3.96940731410000
H -2.88825646560000  5.91462771360000 -1.75367811350000
H -1.87253621120000  6.09982254450000 -2.84991575780000
H -0.21387442840000  6.17679769930000 -1.25993808440000
H  0.27867830910000  7.31909717100000 -2.03948221640000
H -3.01852813760000  0.65232301480000 -2.76589125280000
H -2.10790672350000  1.90693071030000 -3.29697466920000
81
Energy/monomer =  -0.217346  +-  0.00147985  eV
O  1.65731350680000  0.69542164600000 -0.94845998700000
O -1.25541744800000  1.53129559330000 -2.24770538240000
O  4.06999815230000  3.14911095610000 -1.79635891960000
O  1.30521435150000  2.78689372780000 -2.77892714710000
O -2.12793836720000  0.06385199030000 -0.10572472980000
O -2.93482121810000  4.19455332630000  1.51595168860000
O  3.54928525030000  5.04170017040000 -3.39242603660000
O  2.16179090770000  3.53409863220000  2.63086893980000
O -0.22481111950000  6.88751223430000  0.15276540400000
O  4.23682040390000  3.50370094120000  0.89821279530000
O -3.63250956040000  1.60716959570000  1.62170584670000
O  4.49615447260000  5.98195083550000 -0.89020820040000
O -2.77639749410000  6.24649511990000 -0.25195593770000
O -1.33332098770000  4.45880646060000 -1.31973129650000
O  0.51863157690000  6.08410384060000 -2.65705738490000
O -0.35028885870000  4.93324426260000  1.85440592070000
O  1.24687271360000  1.06159844060000  3.43929399920000
O -0.85687997560000  1.37881467390000  2.05493252810000
O  2.15799061580000  7.38856900010000 -0.22395041190000
O  1.61676783640000  4.57305812990000 -0.79305264490000
O  0.06136011580000  2.80037312750000  0.11408764150000
O  0.06839168720000 -1.60698729790000  1.14909992500000
O  1.22941419130000  4.45125918360000 -4.67280024160000
O  3.09473173880000  0.14236860180000  1.44468175920000
O  2.39801894650000  7.80978703260000 -3.62814407900000
O  4.24310780710000  8.40220370570000 -1.58472425260000
O -0.15033812450000 -1.11804997890000 -1.88601837840000
H  1.34368136850000 -0.04979449710000 -1.54589933330000
H  1.00111772080000  1.31851783360000 -0.64053442090000
H -1.64959451160000  2.40371386240000 -1.99444322340000
H -1.47077859570000  1.02214062840000 -1.44203005880000
H  4.05831275400000  3.35763100420000 -0.80488876050000
H  4.61491900350000  2.35971886020000 -1.78905889270000
H  0.37106008880000  2.44531241760000 -2.71824696760000
H  1.78119875470000  2.04241472850000 -2.30070104280000
H -1.67889524610000 -0.33822980670000  0.61106940940000
H -2.86212845550000  0.58367952320000  0.32463646240000
H -3.19868803840000  5.01172758730000  1.01338122790000
H -2.04749000350000  4.41391702950000  1.95063958620000
H  3.63232419330000  4.10361296500000 -3.15165549620000
H  2.94072181260000  5.00209271630000 -4.10922149230000
H  1.36285535530000  4.09139447170000  2.62019763140000
H  1.97861146190000  2.63257206280000  3.05717573020000
H  0.55820013600000  7.44793761140000  0.09120054600000
H -0.08830996130000  6.24137848360000 -0.50894685180000
H  4.60758464090000  2.61307397380000  1.04936543250000
H  3.48035551010000  3.59182388630000  1.51477176490000
H -4.45209241640000  1.41763574900000  1.98948077300000
H -3.69171634860000  2.66622455240000  1.53093829440000
H  4.34041583360000  5.34959478430000 -0.11696052370000
H  4.10155804480000  5.44233179890000 -1.65574305370000
H -3.35518255530000  6.78732792690000 -0.84080309340000
H -1.90658063340000  6.76247915740000 -0.05674288670000
H -2.07532752150000  4.97986222230000 -0.87874194610000
H -0.76272050580000  5.10934873590000 -1.85347709590000
H  1.14773196880000  6.77683330290000 -2.95710838120000
H  0.43725962010000  5.46019944870000 -3.37584847960000
H -0.26092176620000  5.83861059110000  1.49343382940000
H -0.14988516350000  4.19748920600000  1.20952326320000
H  0.95125032500000  0.50224738100000  4.11298329810000
H  0.45095158360000  1.38755708800000  2.95089355440000
H -0.60917986150000  1.97616584300000  1.22348479830000
H -1.85028553930000  1.50851849800000  2.13752903380000
H  2.41782639460000  6.48564821830000 -0.04404255210000
H  2.70446052090000  7.59860713010000 -0.99348334720000
H  1.73511022130000  4.04115549160000 -1.68315238900000
H  1.28440536150000  5.36517580330000 -1.19441769410000
H  0.83202904860000  3.37611521360000  0.03703248950000
H -0.54295033070000  3.13427149270000 -0.60931346070000
H  0.65764253830000 -0.86106428230000  0.99548705570000
H  0.64424348080000 -2.40418838150000  1.21874474710000
H  1.36615412770000  3.65565556790000 -4.08752133820000
H  0.67088101190000  4.13182453320000 -5.38747920690000
H  2.55698606270000  0.11550880050000  2.30742510110000
H  2.42867337640000  0.41543344100000  0.80164790780000
H  2.79614460430000  6.93737248870000 -3.60487201310000
H  3.07955737660000  8.37949835110000 -3.21600319780000
H  4.56302630080000  7.51284348120000 -1.33483672620000
H  4.68542107600000  8.93983609020000 -0.90605500060000
H -0.69143454660000 -0.27240946830000 -1.92658861110000
H -0.65810397120000 -1.59258464500000 -1.25072442360000
81
Energy/monomer =  -0.214353  +-  0.00128298  eV
O  0.43193304480000 -1.19731041090000  0.71420336430000
O  1.04883254470000  1.22188621000000 -0.81475058250000
O  1.09565115610000  2.25804701700000  1.99794167390000
O  1.74579553390000  5.80857279740000 -1.59757484210000
O -2.94700054090000  3.61102550480000  3.73939897620000
O -1.61252583770000  0.54987674420000  1.17882184890000
O  3.17751157920000  0.05155026910000  0.46777556910000
O -1.90990622490000  7.59500923240000  4.23799452320000
O -2.34719850120000  5.43977446440000  1.22287763540000
O  2.61569317370000  4.66819793560000  3.94731625220000
O -3.79340662480000  0.43753595770000 -0.27163666640000
O  2.38667062510000  3.56467635320000 -0.33587756240000
O -4.18591041000000  6.14390784600000  3.24988061370000
O -0.61174526950000  5.25256608910000 -0.63808943630000
O  1.57227472160000  7.70394806400000  0.21424346990000
O -1.09940009650000  5.32503273700000  5.41757564960000
O -0.46626676200000  7.26756021120000  1.88000896200000
O -3.55827910010000  2.82773464800000  0.82281807300000
O  0.94220738610000  6.82675346390000  4.74017945430000
O -0.25510982190000  4.44610345870000  2.97877701540000
O  0.60086513970000  3.00144528530000  5.12414757370000
O  0.73886486860000 -0.48002381860000  5.05830521380000
O -0.78036014400000  2.73002551220000 -0.09341450490000
O  2.08357506890000 -0.02474328990000  2.84142940070000
O  3.67770889540000  2.40773580950000  2.48384693600000
O  1.70373825810000  5.29110471800000  1.55122407140000
O -1.18085324750000  1.20378702370000  3.99156279920000
H  1.03809063560000 -0.85549179950000  1.41039855050000
H  0.74975927320000 -2.09905138280000  0.63299816130000
H  1.93636226160000  0.68594611760000 -0.88628981830000
H  0.55896650300000  0.55292684920000 -0.19748952870000
H  0.42828165380000  2.13046827840000  1.26329707190000
H  0.63992674190000  2.84821349090000  2.60429563930000
H  2.25186496030000  4.99159893370000 -1.59663567620000
H  0.80174635950000  5.55067435650000 -1.33993835620000
H -2.93047430580000  2.64258741170000  3.96033717880000
H -2.04882930210000  3.91135823310000  3.80516964560000
H -0.93271490930000 -0.16969763400000  1.12390083300000
H -2.36345545930000  0.28586467680000  0.58777713900000
H  3.77666407870000 -0.66838139050000  0.26599524910000
H  3.01572368510000  0.18363338420000  1.44377772360000
H -1.50819853820000  8.36551645650000  4.62135841200000
H -1.52485921220000  7.35468841990000  3.32395719760000
H -1.67894553490000  5.05408035290000  1.80867909010000
H -3.14381862330000  5.63096882140000  1.78270991890000
H  3.37406101360000  3.97199425180000  3.88069667180000
H  2.37317825740000  4.82457276910000  2.97625115950000
H -4.21568533930000  0.14430542830000 -1.11859496680000
H -4.11473499540000  1.34635342650000  0.00858302940000
H  3.03077792080000  3.35890677670000  0.32812063420000
H  1.84646126340000  2.72122138810000 -0.51824336070000
H -3.59596724810000  6.86705779980000  3.45100103690000
H -3.88433834760000  5.27436727300000  3.67707162510000
H -1.38289149210000  5.62160166150000 -0.06508776030000
H -0.64554149230000  4.31537825940000 -0.32396818150000
H  1.65755845160000  7.11461975520000 -0.57338700500000
H  2.24794993060000  8.35871272800000  0.06745294890000
H -0.38510222910000  5.95034741540000  5.16376862080000
H -1.92574527640000  5.84457985680000  5.45239260950000
H -0.05843738510000  7.85027300460000  1.19042431580000
H -0.54792263380000  6.47388124750000  1.38568221480000
H -3.62078041500000  2.95358702820000  1.73812160910000
H -3.35984867050000  3.79307595440000  0.58939142780000
H  0.84738162170000  7.29825175090000  3.87347469790000
H  1.68274185490000  6.19417460060000  4.51010656840000
H -0.15015839290000  5.21534685210000  3.61000236440000
H  0.29512567640000  4.70263098840000  2.20135883920000
H  1.37664447270000  3.54969242430000  4.82946686540000
H -0.20867377020000  3.56248454760000  5.05099884350000
H -0.17285048510000 -0.25137065460000  4.65025355610000
H  0.84497027890000  0.06959741000000  5.85026921530000
H -0.31996133400000  2.14547968810000 -0.75245203090000
H -1.40120270700000  2.19980640880000  0.42982814880000
H  1.66605239300000  0.89669358140000  2.71442634610000
H  1.72260400960000 -0.33632952310000  3.70165605290000
H  3.83489244080000  1.67309929140000  3.10354490000000
H  2.72381444780000  2.33418069450000  2.38625810890000
H  1.99954738540000  4.79553114640000  0.80349223300000
H  1.71274367120000  6.27208302860000  1.29810966360000
H -0.62145862450000  1.75268200450000  4.48386094630000
H -0.95445658000000  1.26510984000000  3.03726949590000
81
Energy/monomer =  -0.232721  +-  0.00135215  eV
O  0.79305777860000 -1.34465119010000  2.35752341000000
O -0.48466815910000 -1.07302656710000  0.15381690160000
O -2.48227376500000  4.97521514810000  1.23060127290000
O -1.95885915420000  2.97470918050000  3.95894622180000
O -1.28303410250000 -0.75954835890000  6.25875230570000
O -0.11527044980000  1.54969661590000  8.70734657330000
O  3.05264854530000  0.99689708350000  4.02193340490000
O -1.88605082060000  0.05924069460000 10.32347743160000
O -3.91704206910000  5.46412998650000  4.96840997250000
O  1.47798956930000  3.13083081450000  4.92767971680000
O -4.42659049450000  0.93557848530000  4.84736778950000
O  0.59445101660000  1.47846802360000 -0.56850376170000
O -3.13238493550000  0.81346716910000  7.83524714550000
O  0.46955509440000  4.70009266650000  2.81714010000000
O -4.22840934390000  2.51696487210000  2.52918565300000
O -0.51492621070000  2.01281925200000  6.20128576920000
O -1.65700455200000  6.00310565660000  3.50629163330000
O -3.27283648990000  2.96987355650000  6.42009694040000
O  1.09760843330000  3.81739608050000  8.10077747950000
O -0.03015873570000  1.27468825590000  3.24662508610000
O -0.93816254100000  4.72041237970000  6.13498094260000
O  1.95832087300000  0.49953988020000  7.42333458630000
O -2.41936802080000  0.55359647190000  1.14877724600000
O -2.35800540440000 -0.33598423070000  3.72208265060000
O  2.07526193930000  0.92398240380000  1.57963454550000
O -0.84750988020000  2.93444494310000  1.12032582570000
O  1.26737700500000 -0.71209671620000  5.04239501070000
H  1.43864716550000 -0.71298167710000  2.04049942330000
H  0.43601609180000 -1.72366433540000  1.53482447160000
H -1.25703518660000 -1.62239645070000  0.06825515170000
H -0.78368753760000 -0.26817689220000  0.66800491410000
H -2.81317081040000  5.20648291460000  0.33916597540000
H -1.88761698980000  4.22537470170000  1.04488788860000
H -1.96494944440000  2.28439994050000  4.69311259290000
H -1.51205963240000  3.84891323130000  4.24764120550000
H -1.50378171090000 -1.17944737460000  7.11606870910000
H -1.22870901580000  0.22111785640000  6.37164822770000
H  0.58760112360000  1.04968802190000  8.20153482810000
H  0.22555526000000  2.44769992440000  8.89156242230000
H  2.35924835880000  0.36874501990000  4.37301632950000
H  2.93225692550000  0.98403826980000  3.08449533390000
H -2.34707222610000  0.26384958640000 11.14452121780000
H -1.06084381590000  0.60300874440000 10.27405744550000
H -4.21697970000000  5.78955968610000  5.78209700020000
H -3.66481031160000  4.53185378530000  5.16328442350000
H  1.10538942490000  3.69728384680000  4.18235170780000
H  2.09086303370000  2.47416310110000  4.50313213840000
H -4.15327138590000  1.47308207370000  5.61849379720000
H -4.54921196130000  1.62276393760000  4.14051869800000
H  0.72340986150000  1.42879964500000 -1.53258635710000
H  0.25127139530000  0.63291585980000 -0.36623765610000
H -3.87790367330000  0.16969449060000  7.99371679390000
H -2.58585759890000  0.69728882740000  8.59137437060000
H -0.24598187710000  5.34533817890000  2.95580097120000
H  0.12797932980000  4.08181587010000  2.12524702770000
H -3.34931744390000  2.90655613040000  2.77123246250000
H -4.62214142730000  3.29802589190000  2.12207721880000
H  0.31103884520000  2.08899442250000  5.60476113340000
H -0.27427009180000  2.30912653230000  7.12615258640000
H -2.50950998010000  6.13667463170000  4.04703472180000
H -1.96555703980000  5.82510919110000  2.64422447690000
H -2.46864933750000  3.36831918510000  6.28901915840000
H -3.24466576060000  2.24814854320000  7.00668447670000
H  1.80515719470000  3.61308752580000  7.43058551180000
H  0.54330864250000  4.41832031560000  7.59282156130000
H -0.52053556660000  1.96618403400000  3.71384510070000
H -0.60555179610000  0.47226122590000  3.26078225600000
H -0.31617186640000  3.92682383000000  6.00056447570000
H -0.60508941190000  5.42473224760000  5.52792306950000
H  2.87712469920000  0.68453420650000  7.54635789260000
H  1.85056420290000  0.04931712740000  6.57323901040000
H -2.41409614140000  0.08047349770000  1.98399059130000
H -3.28538268240000  0.90158098360000  0.96086672800000
H -3.20805503900000 -0.04495147850000  4.19232407710000
H -1.94919438370000 -0.83896620760000  4.47410012520000
H  1.36675394890000  1.08982239440000  2.27695874290000
H  1.74332564810000  1.30371779090000  0.73340929660000
H -1.16022666980000  2.15361515290000  1.59293054460000
H -0.25833428950000  2.68617043030000  0.34222604820000
H  0.43167035610000 -0.56416689580000  5.44514121160000
H  1.02019439240000 -1.01803771400000  4.18359399350000
81
Energy/monomer =  -0.218522  +-  0.00152069  eV
O  1.06473764900000 -0.47030826980000 -0.27181602000000
O -0.33489205320000 -2.03437791560000  1.75480560690000
O -2.04956856170000  5.70636051890000  0.67579231240000
O -1.70874598880000  2.55031736200000  2.47468645350000
O  1.78474617660000 -1.48763038700000  3.69878613230000
O -3.61455081180000  0.50744569890000  5.48664641080000
O  0.99054376480000  1.95456313920000  2.44684283500000
O -1.24867679690000  2.47695002010000  6.08972693520000
O -4.21669266280000  3.08237344900000  4.54781329870000
O -3.34989130760000  3.63554687610000 -0.65742709640000
O -2.44904485220000  0.38270863640000  8.21778400320000
O -1.92557471050000 -0.05917912930000  0.73674835290000
O -2.72650004060000  5.04127577540000  5.90248764180000
O -0.20029899750000  4.15208604120000  3.69496297830000
O -4.43916216600000  2.55944014780000  1.92599687530000
O  0.81646017160000  0.73206087860000  4.84887657610000
O -1.57762744940000 -2.38576045390000  4.71596524950000
O -3.07809807830000  5.01587837570000  3.02909014990000
O -0.90990675070000  6.38752479190000  4.93912337010000
O -1.46597444770000 -0.01255228310000  3.62018886040000
O -4.25680147810000 -0.08577442830000  1.96551300550000
O -0.17790247330000 -0.56906269510000  6.77351080750000
O -4.30814891320000 -1.99041387980000  4.61693899290000
O  0.49270203840000 -3.90148827020000  3.51748383200000
O -0.83835590630000  2.25539410670000 -0.17530814420000
O  0.38882344960000  4.36246525660000  0.99924592630000
O  2.87529152750000  0.04663396030000  1.49397766120000
H  0.38977009890000 -1.02943529600000  0.08454945960000
H  0.73498032380000  0.36433152660000 -0.66585610270000
H -0.13139868910000 -2.96943741720000  2.00507132840000
H  0.16514576150000 -1.41595043270000  2.31193521870000
H -2.53411258310000  5.64979333460000  1.55411914670000
H -2.66805241760000  6.27079762800000  0.21658420030000
H -1.23104553200000  2.61130369860000  1.63973034360000
H -2.08248539390000  3.51553637770000  2.54604553860000
H  2.58400313010000 -1.24966035220000  3.10204288210000
H  1.70240624050000 -0.86538032210000  4.43548960720000
H -4.02328263290000 -0.38362457230000  5.34762263010000
H -3.41328107040000  0.38739647430000  6.41208340120000
H  1.60735593020000  1.25429033050000  2.07939848720000
H  1.14056762130000  2.74149468340000  1.91848038730000
H -1.56375169450000  2.01679980140000  6.92043030890000
H -0.50475949120000  1.85743636460000  5.84827730480000
H -3.95074502260000  2.27226974420000  5.09114929730000
H -4.26645216170000  3.82852763600000  5.19100854010000
H -2.78883095860000  4.16308425030000 -0.03656003760000
H -4.17103845990000  3.26082753890000 -0.21586385920000
H -1.69610952930000 -0.22492822410000  7.94524771640000
H -2.79054247330000  0.05480039780000  9.02389648450000
H -2.71991000710000 -0.27474303340000  1.21340563980000
H -1.36329815030000 -0.75316237920000  1.08578193280000
H -2.30475935240000  4.16196990180000  5.92278416700000
H -2.04041835810000  5.77879844940000  5.83543885240000
H  0.02835855060000  4.40505424130000  2.75808526790000
H -0.47790773130000  3.27229494380000  3.63154528390000
H -3.56982522200000  2.49270118960000  1.59719520830000
H -4.38342425740000  2.86944748460000  2.88196950510000
H  0.92250925570000  1.37220166890000  4.13566329630000
H  0.01752261690000  0.22034502800000  4.55892013930000
H -1.02739096860000 -3.06792970240000  4.19236863010000
H -1.51252701060000 -1.50068669550000  4.14502850260000
H -2.50138360900000  5.26317319230000  3.70499497320000
H -3.51665958300000  4.19722440310000  3.49624620050000
H -0.65015617380000  7.04400093940000  4.24425888940000
H -0.41616442510000  5.49023284070000  4.66330280040000
H -2.28836876320000  0.29424737950000  4.16746048220000
H -1.53450558220000  0.70770360620000  2.92555683840000
H -4.57611858030000  0.79573125480000  2.22720029540000
H -4.80252380610000 -0.33847863610000  1.19361085850000
H  0.49899075840000  0.00098995280000  6.23736297140000
H -0.62563159890000 -1.20402391870000  6.22025684410000
H -4.35562348640000 -1.75826612880000  3.65799995210000
H -3.43013538800000 -2.42223563880000  4.82177917100000
H  1.05611288120000 -3.08637246080000  3.59863004550000
H  0.98404902670000 -4.67290123290000  3.82229752820000
H -1.77566680060000  2.46533523460000 -0.51892110590000
H -1.04455795040000  1.36993599460000  0.18302976840000
H  0.21803274380000  3.63640954200000  0.39334724130000
H -0.32767080030000  5.06384157700000  0.73550967370000
H  3.73635772900000  0.33071782670000  1.19179464230000
H  2.28820093750000 -0.03809150080000  0.70942337380000
81
Energy/monomer =  -0.22313  +-  0.0013299  eV
O -0.11877057980000  0.35510488620000 -1.90117673580000
O -0.67175566920000  0.80785171740000  0.82866600620000
O -8.32095941650000  4.51616761590000  2.92133743760000
O -3.55548031020000  0.41501647130000  1.57350141100000
O -1.36160700340000  1.87371582870000  3.64487277130000
O -3.79793573500000  8.05692380740000  3.59652041330000
O -2.23382986420000  2.50129582100000 -0.49785104850000
O  0.44523526080000  3.59088461290000  1.32969483650000
O -2.61531183740000  3.63184287810000  1.81947083510000
O -5.95444708890000  3.39164480520000  2.24325084130000
O -2.04764462550000  6.24476506980000  2.39880751060000
O -5.01585654430000  2.21692875460000  0.02796417210000
O -1.14182778570000  5.77750037440000  0.01014257860000
O -2.80701386910000  1.99476721740000 -3.90989142690000
O -6.59327750840000  4.12577227670000  5.10885820170000
O  1.28737209130000  1.36469211210000  2.59579769600000
O -1.63182440910000  4.33365831360000  4.86372495210000
O -3.75931331890000  5.10152664840000 -0.33391020490000
O -4.22186508450000  3.86090196430000 -2.58956569400000
O -3.99958806350000  2.21251601670000  3.61779190240000
O -4.89041408480000  5.82159259120000  2.20203312520000
O  0.35896803200000  5.66986858400000  3.36044962430000
O  1.45464515110000  3.12223959120000  4.72467424350000
O -4.19319903840000  4.77348411460000  4.60247067770000
O -2.72007142770000 -0.19667666320000 -1.33003701050000
O  0.73786976200000  4.69732929360000 -1.21763051440000
O -0.63021554140000  2.96480608260000 -2.52163855370000
H -0.24108956950000  1.26304262710000 -2.14520687760000
H -0.98919666730000 -0.12903124480000 -1.95736507550000
H -0.05657614460000  0.63943178710000  1.58632743250000
H -0.13240341650000  0.36919913150000  0.10955017010000
H -8.17090158160000  5.41282013470000  2.67439088430000
H -7.56194725420000  4.09176440580000  2.49783191540000
H -2.64904735130000  0.80934488740000  1.47360296600000
H -3.83208718710000  0.66839283160000  2.48362490190000
H -1.27162302070000  2.19523640010000  2.74301192550000
H -0.61726649640000  1.30629263620000  3.87104864860000
H -4.38720669690000  7.44251826450000  3.06962962250000
H -3.98925475640000  7.77533860250000  4.50618445240000
H -1.59888779890000  1.80153179300000 -0.23860601540000
H -2.27693058250000  3.03847606750000  0.34562922850000
H  0.38384056700000  4.40427310140000  1.96420798360000
H -0.02335467250000  3.86201796060000  0.49341674900000
H -2.68676073540000  4.57745054820000  2.13368270120000
H -3.22717168810000  3.23956164530000  2.45175041900000
H -5.66307864290000  2.72857601930000  2.90273205850000
H -5.63282636200000  3.10343879020000  1.37893160320000
H -1.09176542370000  6.20267735830000  2.65850543170000
H -2.55193959510000  6.90977670990000  2.90667400940000
H -4.43592972910000  1.51168770070000  0.40703941290000
H -4.44573125890000  2.56503322420000 -0.68168586960000
H -1.48009232930000  5.74956907840000  0.96129999660000
H -1.99943773990000  5.84312541310000 -0.42905162390000
H -2.34462735910000  1.21837608110000 -3.56976927390000
H -2.10592267900000  2.66525526100000 -3.74395519180000
H -7.24275299140000  4.19349146480000  4.33794625270000
H -7.25085852820000  4.00691130630000  5.84599414220000
H  2.19132486890000  1.27924893130000  2.25024414940000
H  1.00322423380000  2.19447800510000  2.05933876410000
H -1.63174963840000  3.35437224990000  4.83517618250000
H -2.61788242960000  4.54986124650000  4.98841062730000
H -3.92102173930000  5.06371858930000 -1.28139734760000
H -3.66244023470000  4.14446817280000 -0.05877014380000
H -5.15870744280000  3.89013235520000 -2.38898431230000
H -3.96493109360000  3.05812990140000 -3.04240360520000
H -4.23692762870000  3.08940150330000  4.05453870840000
H -2.97205200430000  2.10973184690000  3.64266266730000
H -5.43291046030000  4.99926584530000  2.29483262580000
H -4.44343413650000  5.70660958440000  1.31397727470000
H  1.15824682100000  5.18498187540000  3.59442557500000
H -0.37792742190000  5.31115385800000  3.92259778830000
H  1.71763241380000  2.44597121720000  4.07823635220000
H  0.50608390080000  3.13971014610000  4.84320504980000
H -5.06514601590000  4.51944146450000  4.93704059200000
H -4.39986724990000  5.20633780350000  3.64950960880000
H -2.89644693530000  0.74890998960000 -1.22325357700000
H -3.07214739630000 -0.59817643910000 -0.53380174510000
H  1.63873130140000  4.98276298380000 -1.16694820050000
H  0.17495659980000  5.32755964420000 -0.74585660220000
H -1.31220942570000  3.18125551430000 -1.77668936660000
H  0.01619359610000  3.69047396470000 -2.24754544660000
81
Energy/monomer =  -0.179581  +-  0.00141133  eV
O  0.54123912020000  0.06885619200000  0.88088438440000
O  1.96620077300000  1.37825596270000  2.65727231550000
O -3.03451850780000  6.94838748850000 -2.56240737980000
O -1.52515462590000 -0.72701527290000 -0.97012912320000
O -3.55899647570000 -0.02899460680000  0.70404538750000
O -5.76345583380000  6.36943055620000  1.59885526150000
O -0.46302377970000  4.29043919180000 -0.90681834020000
O -1.44112442900000  6.09063163150000  3.58737244940000
O -0.75897628950000  3.29214499560000  1.94968513070000
O -5.57566671050000  0.79075682440000  2.02127313250000
O -4.42549314910000  5.40608945450000 -0.69019536210000
O -2.67413924460000  2.52238669110000  0.12888802060000
O -2.02821534270000  1.50950132720000 -2.24215963510000
O  1.68523252720000  3.59031455920000  0.90690628260000
O -4.06761917600000  5.82758631440000  3.58973749510000
O  0.56362525540000  3.17292674220000  4.25397279840000
O -1.76119312860000  0.71817888060000  2.34171890470000
O -2.50749382130000  4.32244328740000 -2.68809592950000
O  0.10109950260000  2.67384309420000 -3.45816901250000
O -3.40972952660000  2.75839697210000  3.29753946770000
O -5.93213962960000  3.48874309590000  2.78627324680000
O -3.04206337920000  4.60745716100000  1.58224368510000
O  1.54146685310000  5.37995068520000  2.81353611630000
O -1.90435917640000  3.97037700460000  5.37828742640000
O  0.90243124400000  1.92321323660000 -1.08600581250000
O -2.91962857710000  7.21649865460000  0.86682641370000
O -0.38436618560000  5.89856746720000  1.07923572260000
H  1.19254884270000  0.31770963250000  1.58994440700000
H -0.34312203260000  0.27117653880000  1.27631332730000
H  2.68732088220000  0.89138137410000  3.23834749620000
H  1.42070079500000  1.85746381070000  3.32002748970000
H -3.70007784320000  6.89060728690000 -3.27569450160000
H -2.71850529030000  6.00489592590000 -2.70614747090000
H -2.25497010340000 -0.87921118670000 -0.31310495300000
H -0.69509399940000 -0.72577608880000 -0.43089267540000
H -4.41882170790000  0.00620046520000  1.23392003050000
H -3.19744690030000  0.82549846190000  0.53532458580000
H -5.51981480200000  5.77538863990000  0.85440471880000
H -6.45921407660000  6.96517578970000  1.20500148310000
H -1.07800594940000  4.53915894910000 -1.58679966990000
H -0.04009826030000  3.49278106890000 -1.23829650370000
H -2.47232100470000  6.06661438020000  3.56314224760000
H -1.21656339890000  5.89136853790000  2.64059220190000
H -0.18225789800000  3.58176515530000  1.20888191180000
H -0.25123619800000  2.95303714650000  2.70376785820000
H -5.08645210790000  1.57377888630000  1.77347422350000
H -6.45352988680000  1.12138677470000  2.41279224830000
H -3.92810950080000  5.99806440130000 -1.25617191470000
H -3.83674108260000  5.14410841000000  0.03447666730000
H -2.31882486600000  3.43484835790000  0.33150731100000
H -2.37678127370000  2.27618339950000 -0.73107797000000
H -2.04206192040000  0.57912018780000 -1.92103082300000
H -1.45171863070000  1.50635005040000 -2.99223463490000
H  1.69147419310000  2.77582187550000  1.42731452010000
H  1.80861894650000  4.27545901670000  1.60375331110000
H -4.87586931540000  6.13058322460000  3.15687795490000
H -3.54237410710000  5.32734631260000  2.91933320450000
H -0.24881267220000  3.59051480100000  4.70616409580000
H  1.02587409900000  4.04470443870000  3.96709163380000
H -1.70126327420000  1.67345782180000  1.99387279120000
H -2.51264580930000  0.26254831460000  1.99786091450000
H -1.94424336000000  3.54431761920000 -3.01261758710000
H -3.27257679780000  3.84251924700000 -2.35177917440000
H  0.77259110500000  2.97581900990000 -4.06103705200000
H  0.56257755160000  2.28067481790000 -2.62914039900000
H -3.25211363860000  1.77758069830000  3.28162601820000
H -2.90772888660000  3.11360951650000  4.01225416460000
H -5.35782741260000  3.13856014790000  3.44731287510000
H -5.86338046030000  4.42324192640000  2.80353178520000
H -2.07327922750000  4.45856518890000  1.82498333460000
H -3.39722961660000  3.71287367240000  1.81410973710000
H  0.76361812120000  5.64669314080000  2.21238747490000
H  1.70145528280000  6.32743608120000  3.07156534460000
H -2.27047907970000  4.02402101660000  6.25770932030000
H -1.62469078470000  4.90672841350000  5.04908099280000
H  0.60417895650000  1.07077145640000 -0.66300898390000
H  1.27527200770000  2.58801406620000 -0.37971291820000
H -3.21331476610000  7.36073614680000 -0.04742067840000
H -3.74790560630000  7.13169050750000  1.37537960090000
H -1.31696546650000  6.16940597290000  0.88774657270000
H -0.06275702840000  5.34086894030000  0.38548188830000
81
Energy/monomer =  -0.148887  +-  0.00130997  eV
O  0.61303685600000 -0.73551895050000  0.46633988360000
O  1.48676650780000 -0.49961091420000 -2.51100081130000
O  3.82701829300000 -0.79111171290000 -0.86109895780000
O -1.89853343200000 -1.37118383280000 -3.13981074330000
O  1.85772072830000  2.92727393910000  2.74352026340000
O  1.62638237460000  1.45370571840000 -0.79650757360000
O -4.48200898070000  1.06322524440000  0.69609008410000
O  0.06178116720000  1.76099014680000  3.86109047860000
O -2.38465871750000 -1.62191038420000 -0.51467860700000
O  2.65188215500000 -1.35869763850000  3.40781651010000
O -0.95343930410000  0.65873384380000 -1.13587814720000
O -3.76422103270000 -1.17824625180000  1.85589740560000
O  0.59444517150000 -4.32087753620000  0.83973016720000
O  2.84935416680000  0.71046016660000  1.55851360530000
O -0.02266091720000 -0.94379123490000  3.42232619880000
O -2.62936451140000  3.36623531540000  0.83289372430000
O -2.76938757190000  2.55212681670000 -1.81621831170000
O -0.32862226750000  3.40471873470000 -1.60399497580000
O -2.55386803330000  2.37718237370000  3.35890251810000
O -3.83171177860000  0.29832396990000 -1.70925030100000
O -2.54279182380000 -0.52483600590000  4.16722987930000
O -1.69414634950000  0.58177736450000  1.48695405570000
O  0.24926686370000 -2.69678843620000 -1.36471658650000
O  2.66856436880000 -2.46850842440000  0.91254683560000
O  0.28464893550000 -2.54161493870000 -3.93821950660000
O -0.15749911430000  2.46154780520000  0.75293218290000
O -1.39014740520000 -2.78834647580000  1.72006567840000
H  1.58022082520000 -0.64720821650000  0.86609775640000
H  0.50910348980000  0.04916963580000 -0.17222598150000
H  1.21501987110000 -0.87944600260000 -3.35633291520000
H  2.26999039890000 -1.04654722200000 -2.11881645820000
H  4.69280612710000 -0.40155520510000 -0.68770000580000
H  3.61527190590000 -1.42026922210000 -0.18071679200000
H -1.10955686730000 -1.86673305110000 -3.45242173720000
H -1.57313135050000 -0.39259618100000 -3.08890812420000
H  1.13893593810000  2.64710289770000  2.14239497040000
H  2.16700466630000  3.74974313910000  2.48920939840000
H  2.51058845740000  1.32515526200000 -0.40952783010000
H  1.53076925730000  0.73418072230000 -1.55296471660000
H -4.33906990170000  0.76249372910000 -0.22210048950000
H -3.86488121470000  1.83298069600000  0.81456430000000
H  0.45191192850000  0.85346531100000  3.86130716000000
H  0.81719725960000  2.38056274380000  3.77641338610000
H -1.62551416980000 -1.95074288520000 -1.06649600510000
H -2.76032383910000 -0.88446473910000 -1.04648653110000
H  1.65661695160000 -1.54900898460000  3.20596521600000
H  2.68501870110000 -1.39783852290000  4.40488573950000
H -1.31469947240000  1.57497264030000 -1.01912532390000
H -1.29435153060000  0.10377235020000 -0.34679353420000
H -3.60207629230000 -1.74992875230000  1.11024189990000
H -4.34354824980000 -0.42994220150000  1.68000198310000
H -0.03318700170000 -3.83007680200000  1.41750359330000
H  0.30179019770000 -5.22524370060000  0.85315541830000
H  2.76273437810000  0.21409498920000  2.42387613400000
H  2.84616747800000  1.63858352320000  1.88683050520000
H -0.85429270300000 -0.61805119170000  3.79119608330000
H -0.27601019810000 -1.31314934130000  2.50824593740000
H -1.65814921990000  3.27363290870000  0.61187981450000
H -2.74000618470000  3.23802840710000  1.78184975450000
H -1.88122640980000  2.96559277680000 -2.02497745500000
H -2.97109093930000  2.97599118360000 -0.92069817780000
H  0.15338859300000  3.42889587390000 -0.71014079160000
H  0.18448924420000  2.68477256430000 -2.00869837350000
H -2.49286203620000  1.75080883530000  2.60044804590000
H -1.65815993600000  2.44425989220000  3.73274876110000
H -3.92961184150000 -0.21784149690000 -2.53558290960000
H -3.28899780990000  1.05152316360000 -1.93101295790000
H -3.17676612750000 -0.89663378050000  3.54434447700000
H -2.53974347680000  0.49797073990000  4.04536244610000
H -1.03713181480000 -0.05997203850000  1.25704161360000
H -2.62691391820000  0.12691378840000  1.48980650110000
H  0.38461677540000 -3.44201204480000 -0.70962116260000
H  0.78636760020000 -1.93320919440000 -0.98066034330000
H  2.18759968620000 -3.29547842810000  0.77987343880000
H  2.67257831570000 -2.44478544880000  1.85456893450000
H  0.29478525720000 -2.59890023280000 -2.95363659830000
H  0.01851975020000 -3.40640128880000 -4.14732893710000
H -0.58404785030000  1.73995446460000  1.28109019340000
H  0.41677520460000  2.10104559670000  0.07057062180000
H -1.72440766610000 -2.20756591120000  1.01272639990000
H -1.99706701440000 -2.63689200320000  2.43074113160000
81
Energy/monomer =  -0.178077  +-  0.00136545  eV
O -1.03910331110000  1.32326342660000  1.46380152350000
O -1.43695449730000  0.47744361590000 -0.86062119080000
O  1.47719502720000 -0.22462268780000  1.67182063950000
O -1.25475910650000  1.40641325350000  6.81422434850000
O  2.49130033370000  4.13339522570000  1.77067574580000
O -1.10991139020000  3.46838931010000 -0.93859237060000
O -0.95718012560000  2.73666422470000  4.27288255850000
O  0.70345872410000  5.47171880850000  3.00959380390000
O -3.19164539090000  0.13206488040000  2.51927005070000
O  2.01950440600000  3.76020672200000 -0.70617177560000
O -3.04512228440000  1.24255230750000  4.77062658270000
O -0.53447914790000  4.17201925380000  6.53448817750000
O  3.55245302650000  2.47570886450000  3.71807474220000
O  1.25197701600000  1.26618772640000 -0.56050961530000
O -0.03285006720000 -0.18098185040000  4.39126217310000
O -2.69371186750000  5.37538956520000  3.59175478450000
O -3.99486563830000  2.94269212270000  3.11182912780000
O -3.73833150110000  2.05287989040000  0.70260793620000
O -0.71932572700000  6.35152570710000  4.84631879400000
O -3.30673444390000  3.58504578670000  5.81807968410000
O  1.26444218850000  1.59772885790000  5.88240647250000
O  1.16382640300000  2.11777869660000  2.85896842150000
O -0.68348775710000 -1.66487992510000  2.28175059420000
O  1.72015455710000  4.00169457530000  5.25127617370000
O -2.53748562160000 -1.75768894360000  0.56050398270000
O -1.11197158050000  4.05370220110000  1.63090331210000
O  2.66481412420000 -0.05804839160000  4.28783292950000
H -1.58760974340000  0.81099318890000  2.02713643470000
H -0.25376051550000  1.61520991540000  1.86990845400000
H -1.94450700890000 -0.34410787310000 -0.70859792970000
H -1.18954484260000  0.74392612680000  0.08440058580000
H  2.17656302490000 -0.49139286910000  2.27490476180000
H  1.15368041020000  0.55916253440000  2.19498285730000
H -1.98134009740000  1.32596096810000  6.17191612470000
H -1.59763588150000  1.94524995680000  7.53977944020000
H  1.96156283950000  4.84786517640000  2.20138137400000
H  2.30602171590000  4.24511895950000  0.81066616320000
H -1.05905120210000  2.63036305150000 -1.46304833740000
H -0.24313975430000  3.81877080930000 -1.23668459100000
H -0.05178817100000  2.68850941680000  3.94001619680000
H -1.34330599970000  3.54439355480000  3.91745310410000
H  0.06269637430000  4.99791683340000  2.48264563600000
H  0.26925888190000  5.94823282910000  3.75421472130000
H -3.46634568550000  0.89764816520000  1.94594742940000
H -3.31575447830000 -0.56903012490000  1.84287796360000
H  1.49521377810000  2.89313616970000 -0.71109545650000
H  2.63606184690000  3.78512116010000 -1.42193581030000
H -2.41793906760000  1.84698997790000  4.30614820060000
H -3.11333568240000  0.44545923560000  4.17434225170000
H -1.07291974960000  4.00328359680000  7.37534046570000
H -1.01177230490000  3.72724246270000  5.80398308590000
H  3.43737480590000  2.90781831740000  2.86452799930000
H  3.21444581330000  3.13852673820000  4.38040197890000
H  0.52371262130000  0.78342733290000 -1.00327136720000
H  1.56300993380000  0.78293541870000  0.25550789320000
H  0.91014489370000 -0.48612007910000  4.60998549330000
H -0.05891076510000  0.79389085380000  4.51386493180000
H -3.34621263910000  4.63659342030000  3.26201546280000
H -2.22459238180000  5.70575309250000  2.81770578960000
H -4.28297747040000  2.27461096260000  3.80224882030000
H -3.98012968480000  2.64346090660000  2.19271875180000
H -2.90392292590000  1.71772785840000  0.21402258460000
H -4.49463194280000  2.03009283520000  0.10266177340000
H -0.50845860430000  5.72991690880000  5.58138341820000
H -1.58682133570000  6.05597127080000  4.42082225870000
H -3.26093708890000  2.68687355900000  5.48774771680000
H -3.58387574790000  4.10558839610000  5.06901535450000
H  1.48469394620000  2.52975142490000  5.81451582350000
H  0.38433359610000  1.57749277780000  6.34441578060000
H  1.78738837530000  1.80640708830000  3.48871304730000
H  1.50134717300000  2.98612201690000  2.67152594190000
H -0.73400794500000 -1.17792618910000  3.13038580090000
H  0.13627376190000 -1.40388501890000  1.96132401960000
H  1.67049886520000  4.70704096480000  4.55467370980000
H  1.09249376370000  4.33715699910000  5.93706106030000
H -1.69435306990000 -1.60747276300000  1.03534341560000
H -2.49449286510000 -2.61033359730000  0.12916352910000
H -1.72134435700000  3.26827111350000  1.51371223520000
H -0.83151014860000  4.20761922570000  0.69230094010000
H  3.37487867590000  0.61095330650000  4.09704456250000
H  2.02642908120000  0.44793863800000  4.82566973810000
81
Energy/monomer =  -0.181413  +-  0.00134348  eV
O  0.05232153940000 -2.56199951690000  0.40156118960000
O -1.02394993970000  0.32713482900000 -0.86318691710000
O  3.39379827170000  0.20213767750000  0.57494870390000
O  1.94253817290000 -1.11200758750000  5.51026293860000
O  2.13105899770000  1.37320042390000  3.96692738600000
O -0.75268483120000  2.52472592810000 -2.52789414730000
O -1.61614222460000  2.32959691040000  4.95499559180000
O  1.25554836010000  2.67311609200000  1.97775517100000
O -5.13250884900000 -1.44161069130000  0.11788774060000
O  1.76858519380000 -1.40425675060000 -1.05052581030000
O -4.05117688990000  2.16889724000000  3.86791674650000
O -0.44239269740000  4.26740353560000  3.16562268230000
O  3.69205727530000  2.77031270500000  1.06664522300000
O  0.80194274120000  0.49970302650000 -3.07659184810000
O -4.90037924750000 -0.55657460710000  2.80370049650000
O -3.30172521350000  0.67484141530000  1.03171275000000
O -0.77870188490000  2.90502151020000  0.24179516000000
O -1.12067945700000  1.29533637380000  2.44279327310000
O -2.77266987930000  3.85062797220000  2.02920575410000
O -0.19318021070000 -1.20750375420000  3.96702069710000
O  1.49073893850000 -3.15753458210000  2.74010122650000
O  0.70367677880000 -0.14422500650000  1.47715045490000
O -2.28817857430000 -1.63426787620000  2.33753281520000
O  0.53778322070000  1.48239813570000  6.12542761320000
O -2.49315042370000 -1.62833919810000 -0.27065078960000
O  1.36764662730000  1.43627138570000 -0.49176708450000
O  3.13937233570000 -0.83363852300000  3.12815001110000
H  0.61000290950000 -2.92477471750000  1.13742676920000
H  0.38374887240000 -1.63540231710000  0.37700354790000
H -0.27103713380000  0.74044130060000 -0.30374152370000
H -1.32927891620000  1.03688680000000 -1.43380445870000
H  3.61725882710000 -0.47364526340000  1.25393114290000
H  3.90774021600000  0.96557470350000  0.77152142610000
H  1.13469159660000 -0.95334382650000  5.03373493170000
H  1.60470840540000 -0.99890645750000  6.37155330380000
H  1.58762298840000  1.42508540690000  4.74720111360000
H  2.88558342630000  0.77368646540000  3.97027298780000
H -0.81215083240000  3.36080516010000 -2.97595943420000
H -0.26056707800000  1.84694907780000 -3.03067152910000
H -1.29117993720000  1.94565594040000  4.10291856520000
H -2.57837463590000  2.15964433560000  4.75789906190000
H  1.69900592830000  2.07928131290000  2.65260630670000
H  0.81035759780000  3.40360643320000  2.45902952470000
H -5.75274504690000 -1.95914520760000 -0.37730642430000
H -4.30165524650000 -1.57529559480000 -0.34389427210000
H  2.31391410690000 -0.98624650500000 -0.40640030890000
H  1.20187905080000 -2.07171819140000 -0.65412775760000
H -4.91498248120000  2.47770719480000  3.85546584520000
H -4.17481233640000  1.22765428820000  3.57322798840000
H -0.79898353710000  4.10793297120000  4.00411152290000
H -1.22677937920000  4.32680173990000  2.48204572520000
H  4.05513463570000  3.30972667990000  1.76676547880000
H  2.70698783840000  2.88550835010000  1.06271362950000
H  0.99314514470000 -0.33546509450000 -3.55587690810000
H  0.52710969750000  0.14503614960000 -2.18462402740000
H -5.64625143570000 -1.07364063780000  2.42151210840000
H -4.13043858550000 -1.20014515410000  2.74719537860000
H -2.90296053730000  0.30271269500000  0.20840690340000
H -4.17626513710000  0.25923390180000  1.10983943320000
H -0.79236932650000  2.82088241960000 -0.76248025700000
H  0.16105359850000  2.92403190410000  0.58497644820000
H -1.04098421340000  1.98494343960000  1.74456607530000
H -1.95345896800000  0.91474125630000  2.03656237920000
H -2.57806786280000  3.30237824440000  1.28728884480000
H -2.98306984510000  3.24714654320000  2.74611789290000
H -1.13358485080000 -1.19639326650000  3.76993446030000
H  0.16114328910000 -0.95525032610000  3.09290343140000
H  2.22488399350000 -2.51963747500000  2.85623189970000
H  0.76922515060000 -2.84678769180000  3.28681174010000
H  1.13050169560000  0.47317033480000  0.83196548030000
H  0.06213380190000  0.36067147950000  1.98913864770000
H -2.60187531630000 -1.33573538450000  1.48330753070000
H -1.51781045620000 -2.27464353430000  2.14582514810000
H -0.38032379380000  1.76312280190000  5.89584648800000
H  0.87727266910000  2.14807358330000  6.72778514260000
H -2.03824410170000 -0.87256990570000 -0.73689485680000
H -1.71050505240000 -2.15105085490000  0.13517820160000
H  2.09015615230000  0.78803063690000 -0.25596412410000
H  1.60474753440000  1.73797446520000 -1.41569369110000
H  2.33918319960000 -0.52900235170000  2.61872387030000
H  2.74435030500000 -0.98884707780000  4.03449881040000
81
Energy/monomer =  -0.181266  +-  0.0015889  eV
O -0.07894905270000 -0.90623203200000  1.08098601210000
O -0.59040820490000  1.63786566370000  2.44688211870000
O -0.56338202300000 -3.93489388040000  3.09041245210000
O -1.87299019400000 -2.39287592180000  6.25018178450000
O  2.40162256130000 -1.86656809100000  4.89668328470000
O -3.62664421870000  2.15391460440000  4.61545655720000
O  0.91223757850000 -4.37143791920000  5.16478283000000
O  4.69129181480000  0.13537244260000  4.04835213790000
O -4.00727448690000  2.08233734190000  1.48406554210000
O  1.78254720890000 -2.78910762350000  2.22317595030000
O -3.47101745720000 -0.76809302150000  4.76321466910000
O  2.62947347870000  1.64712256600000  5.45042086130000
O  2.13488778480000  2.99277766250000  2.82412812470000
O  3.56257225720000 -0.89166203230000  1.73498381230000
O -2.47807489180000 -1.21946525150000 -0.17561409490000
O -2.69363699260000  0.08100225430000  2.17453116000000
O -1.85552755560000  3.73684495930000  3.71775783460000
O -0.79181239380000 -1.46241069950000  3.46035027510000
O -1.15382362880000  0.61394404940000  4.94022298100000
O  0.18506221870000 -0.98449800400000  6.47153799750000
O  0.55771418470000  1.44360198610000  0.11940556560000
O  1.57419684560000  0.24924849830000  3.54839164240000
O -2.02435053710000  1.48404031830000 -0.14985044770000
O  2.57681389120000 -0.58981213620000  7.27467363730000
O  3.17485762470000  1.54572890630000  0.94278360270000
O  0.47810288160000  2.91604562170000  4.85690769450000
O -2.64911837900000 -2.89499766130000  1.80906266910000
H  0.61801891080000 -1.54533401490000  1.38909948680000
H -0.72900069140000 -0.93441663510000  1.83245537110000
H -0.32423058290000  1.67461399830000  1.52739403270000
H -1.31881661240000  0.93170814800000  2.44143113110000
H  0.11663289610000 -3.56285562550000  2.39982856820000
H -0.01922698920000 -4.28194740740000  3.78484429780000
H -2.15998375120000 -3.28555256290000  6.39166305100000
H -2.65971884490000 -1.87688357680000  5.95122546420000
H  2.61733292560000 -1.68985916820000  5.83319414770000
H  1.92469782130000 -1.08948873340000  4.51667330010000
H -3.04848168880000  2.95895748870000  4.72995356920000
H -3.98267162550000  2.20410505130000  3.75687845780000
H  0.58965617310000 -4.56952036280000  6.00112558620000
H  1.52208966360000 -3.58574463980000  5.25479737980000
H  4.06939307440000  0.84390482770000  4.36074288460000
H  4.55018433600000 -0.67088065690000  4.61367092520000
H -3.16896440630000  2.06589271550000  0.94360587070000
H -4.66033180380000  2.53474762460000  0.93924558320000
H  2.63570352880000 -2.17828238800000  2.03255480020000
H  1.83536862650000 -2.72482115220000  3.25808080080000
H -2.93565659060000 -0.64685550620000  3.87587819840000
H -4.03200455580000  0.03393829120000  4.70582341840000
H  2.20317099960000  1.07029936520000  4.82126823140000
H  2.82022623590000  1.20067558250000  6.30424339630000
H  1.28849389740000  3.23227400180000  3.31694339820000
H  2.86708284520000  3.10886862730000  3.40749958090000
H  3.41132889930000 -0.12202936950000  1.07307297750000
H  3.97141482250000 -0.36039926330000  2.45358783370000
H -1.51565455340000 -1.10242624290000  0.11120799820000
H -2.74547898370000 -1.99260621620000  0.37862787550000
H -3.38675328400000  0.75241147640000  2.01798521570000
H -2.86717120840000 -0.69611179970000  1.53048542270000
H -1.13945387890000  3.91190706170000  4.35984606380000
H -1.55640685030000  2.94200729190000  3.30943458680000
H -0.78658406700000 -2.46600524400000  3.60017755540000
H -0.02692944560000 -1.11205428740000  3.97514456560000
H -1.28179731790000 -0.16100387930000  4.37358655830000
H -2.11616040440000  0.90983135180000  4.94492210560000
H -0.35112253910000 -1.83112763210000  6.50411875670000
H -0.38870020540000 -0.26666839130000  6.16044349750000
H  0.43292512580000  0.63162606430000  0.59336428350000
H  1.55562866850000  1.62391496600000  0.23451105490000
H  0.74481377200000  0.79163127160000  3.31329932450000
H  1.96667553530000 -0.06120580020000  2.69498085150000
H -1.00718708900000  1.57682157030000 -0.29213993370000
H -2.15759136070000  0.43540890340000 -0.25263144260000
H  1.61343236000000 -0.68693396280000  7.07044494120000
H  2.51958801300000 -0.99924859300000  8.15538758330000
H  2.64626917030000  2.06559856480000  1.66564622380000
H  3.61822581010000  2.20667106890000  0.41668467760000
H -0.16440098630000  2.16685338410000  4.98243490110000
H  1.30916494520000  2.67266263100000  5.40799458300000
H -3.38386818050000 -2.84017785350000  2.43786385210000
H -1.98852925180000 -3.47681404400000  2.29471344600000
81
Energy/monomer =  -0.201972  +-  0.0015121  eV
O -1.56513439860000 -0.40848454970000  0.01486414790000
O -1.36050866660000  1.05675514890000  1.88567567960000
O  1.19684638940000 -4.02783301140000 -0.04073980790000
O -2.46859473440000 -4.54138856160000  2.38869788990000
O  2.56882848320000 -0.86530904790000  2.61642630420000
O -3.51250213340000  1.24038962480000  3.45882087240000
O  1.24735279980000 -1.52766111610000  0.64744713550000
O  0.26947047380000  0.49412659360000  7.03314346320000
O -3.77230992480000  4.02017511870000  2.72150123850000
O  0.78658321620000  0.63933683290000 -0.56146462790000
O -2.75146364210000 -2.05422008100000  3.73213567660000
O -0.93088852710000  2.80808654090000  3.72081548140000
O  0.80779806860000  0.83757557320000  4.41964209170000
O  0.97913636840000 -2.14414407520000  4.58224245110000
O -4.18728452270000 -0.23927187480000  0.20820011460000
O -4.81613310970000 -0.96946772050000  2.62047259740000
O  0.49118210080000  2.92001716710000 -1.79083049990000
O -0.56011804290000 -1.23502055480000  2.67377391020000
O -1.86826814730000  1.36332911460000  5.69564282990000
O  0.32786070840000 -4.09676434750000  2.99029013400000
O -1.64323614610000  2.63014822090000 -0.36299566650000
O  1.55149861770000  1.56890319430000  2.01964653950000
O -4.11001498110000  2.26545593620000  0.84801977900000
O -1.30322831330000 -1.24933242090000  5.69882103090000
O  1.25433474870000  3.87330188500000  0.55146489740000
O -1.30257157440000  4.34955823880000  1.73593295130000
O -1.26205378390000 -3.11408311830000  0.41473413040000
H -2.48398929850000 -0.47154749210000 -0.21821368360000
H -1.24740852250000 -1.38818949970000  0.24492978470000
H -1.75475115330000  0.51574379610000  1.21111555230000
H -0.86828752600000  0.27988879790000  2.32188487160000
H  1.85337579100000 -4.35120259640000 -0.71400623780000
H  1.20481970490000 -3.03146964490000 -0.09592163400000
H -3.09710459430000 -5.26881168250000  2.51856005180000
H -2.67150638720000 -3.84132943320000  3.10580422580000
H  2.60971545070000  0.14813291590000  2.68044072720000
H  2.36123655220000 -1.18880994090000  3.48517651860000
H -2.89998459610000  1.20046869450000  2.66205369750000
H -3.89471659730000  2.13723347850000  3.42217251370000
H  2.03280096640000 -1.49407741760000  1.35656430140000
H  1.21178105080000 -0.67576400590000  0.13365609180000
H -0.26472839050000  1.33041594080000  7.00810929610000
H -0.39282519860000 -0.26559237600000  7.02470364480000
H -2.73407505250000  4.05182086170000  2.60666958230000
H -3.94160830350000  4.85419980980000  3.20164198070000
H  0.83250386760000  1.27116384680000 -1.30906089830000
H -0.14152650400000  0.30101189900000 -0.48584980320000
H -2.10311982240000 -1.74441871260000  3.06910741960000
H -3.63141623660000 -1.79576445080000  3.43284802330000
H -1.59215508570000  2.66880163240000  4.38628557220000
H -0.97815116440000  2.11208937310000  3.04442302710000
H  0.92212213690000  0.45749743740000  5.34820718110000
H  0.21439181590000  1.60055675540000  4.62050520850000
H  1.66961526260000 -2.26519242400000  5.27886950670000
H  0.81456761810000 -3.02737299740000  4.14369643730000
H -4.34094285360000  0.74318939210000  0.25519275060000
H -4.97049192560000 -0.66354693190000 -0.02568398040000
H -4.44463975150000 -0.78161387420000  1.75157107640000
H -4.42059629910000 -0.14188832150000  3.03410929280000
H  0.95689856070000  3.42705923200000 -2.42893625690000
H  0.71602673860000  3.32424396070000 -0.86769836540000
H  0.00883398750000 -1.11312536720000  3.51381228720000
H  0.04472899890000 -1.63579345380000  2.06039698150000
H -1.38107644960000  0.49263067030000  5.78639946960000
H -2.58838091180000  1.21136020770000  4.98918816900000
H -0.61536102050000 -4.15252517390000  2.83380831100000
H  0.59218539820000 -4.24323806950000  2.04094454200000
H -1.32710668580000  2.08249073950000  0.38408113250000
H -0.96409826860000  3.02160694150000 -0.97726384180000
H  1.29651023750000  1.09960722770000  1.22184680600000
H  1.05637243750000  1.46768209110000  2.85238308510000
H -4.06450268980000  2.98921188900000  1.55068701830000
H -3.38956790550000  2.47713546000000  0.22921612420000
H -0.42402033400000 -1.70772205340000  5.51737079440000
H -2.00008923360000 -1.69129467420000  5.15997403380000
H  0.59380826480000  4.38067054000000  1.14243683890000
H  1.51197776670000  3.05968723710000  1.06588804980000
H -1.52344523930000  3.81200280710000  0.91819147940000
H -0.90808870070000  3.77727035150000  2.41074109000000
H -0.53349957600000 -3.49216040790000 -0.08375230550000
H -1.82418673600000 -3.88084778820000  0.79207454080000
81
Energy/monomer =  -0.134412  +-  0.00165375  eV
O  1.42580039730000 -0.62328452780000  0.00130243030000
O -0.97522394760000  0.35480403370000 -0.15135420540000
O  0.55998971190000 -1.14897940910000  2.48601004480000
O -3.96259034520000  0.00600934340000  5.04800205260000
O -0.46982235160000 -2.08037182510000  4.67960831750000
O -3.26145011040000  2.45007527560000  5.81428907050000
O  0.63862152340000 -4.04305100910000  2.94115883370000
O -1.75014633930000  0.24346234980000  6.68866652330000
O  1.79451008570000  2.92463361980000  4.17571585440000
O  2.10094333630000 -2.87379936020000  6.19379397210000
O  2.07389525150000  1.28592821430000  7.04215418570000
O -0.20973227430000  2.84735024820000  6.16719830870000
O  4.06724641880000  1.79648568530000  5.11270096560000
O  0.59951699910000 -0.77333629980000  6.65186051390000
O -3.72892392800000  1.50125088200000  1.75404027470000
O -5.23275843100000  0.01516067250000  0.53667836840000
O  1.16027740050000  1.51689303820000  1.79497035080000
O -2.12025161150000 -0.35967186560000  3.19811188780000
O -2.93346647830000 -0.99884734220000  0.68172184710000
O -3.13743183020000 -2.40079867910000  4.50287860330000
O -1.29546354690000  2.29442880790000  1.44020775140000
O  0.51339422580000  0.64149956130000  4.34746516260000
O  3.07985916220000 -0.34342917860000  4.10217883090000
O  4.05320921290000 -0.77453044760000  6.69066706120000
O  3.21909828820000 -2.92314185830000  3.45186034980000
O -1.62000364620000  1.99147478150000  3.94373914320000
O -1.43042947220000 -2.86698781570000  1.91767429770000
H  1.32623144420000 -0.88253059050000  0.94464072080000
H  0.50997274670000 -0.47500153890000 -0.46051301140000
H -0.32279217410000 -0.04462975780000  0.50859270020000
H -1.51122036640000  1.09098791710000  0.27339519360000
H  0.05150258420000 -1.88388849110000  2.10892807870000
H -0.07035430050000 -0.89834970100000  3.23149972360000
H -3.33410661490000  0.22124063730000  4.31396447720000
H -4.02039331300000  0.81191826810000  5.60603341940000
H -0.11102057810000 -1.82563165340000  5.58563046370000
H  0.12781389010000 -2.82644901890000  4.43147969730000
H -2.66308477970000  2.51190606200000  4.99702072600000
H -3.20722585730000  3.30336709470000  6.31889060000000
H  1.37244528390000 -3.48397250340000  2.64024516140000
H -0.12576847650000 -3.93840636150000  2.36252580270000
H -1.76358237690000  1.24597801440000  6.68073589350000
H -2.65767153920000  0.05893238360000  6.35256746120000
H  1.63420033990000  2.41195599260000  3.33463404210000
H  2.69028850500000  2.63392309270000  4.59427075870000
H  1.74185788230000 -3.61497644220000  6.73202627620000
H  1.63313747470000 -2.08668246160000  6.47216727160000
H  2.62545373180000  0.59783032550000  7.47061557340000
H  2.70509339110000  1.46939705120000  6.29680951830000
H  0.51659510130000  2.37607990080000  6.61704895190000
H  0.36040508370000  3.37465476610000  5.55360527590000
H  3.82733891120000  1.11385993590000  4.42150273320000
H  5.04311192460000  2.14184595980000  4.97198956580000
H  1.06185248010000  0.05956795600000  6.86917745040000
H -0.35384211020000 -0.71562990300000  6.85995679240000
H -2.89894762490000  1.09337570440000  2.02350419930000
H -3.40280866080000  2.33410004610000  1.36303889440000
H -4.79416784660000  0.57868429750000  1.24711316070000
H -6.16488312500000 -0.00747363930000  0.72560282130000
H  1.89983204270000  1.09333550030000  1.25882935980000
H  0.74185181860000  0.71557489400000  2.28465077870000
H -2.49171506520000 -0.65327409640000  2.27918572960000
H -2.03297962720000 -1.23759942260000  3.62954324680000
H -2.48646996890000 -0.40283717400000  0.07884738930000
H -3.91808428350000 -0.84738168680000  0.59259844600000
H -3.82974878430000 -1.82299363840000  4.88361456470000
H -2.37200385300000 -2.31162471770000  5.11898904210000
H -1.32793385540000  2.36892714740000  2.45167142160000
H -0.34444495110000  2.03003735120000  1.35090805330000
H  0.69362258280000  1.49849906030000  4.75930493340000
H  0.37559229490000  0.01332623890000  5.06940517530000
H  2.22274367300000  0.13812516030000  3.99840469730000
H  3.00636118750000 -1.16927867830000  3.65276668760000
H  3.75727247820000 -0.41293590760000  5.82969053750000
H  3.93865613480000 -1.71574504560000  6.75169715350000
H  3.09159823070000 -3.11721320490000  4.45048894860000
H  4.03270298070000 -3.27563021100000  3.16577274960000
H -1.64624529370000  0.99900387330000  3.72612188100000
H -1.02575237540000  2.08880869630000  4.69541034220000
H -1.95338130030000 -2.43249710150000  1.19051548670000
H -1.85923093130000 -2.99556363170000  2.77333875970000
81
Energy/monomer =  -0.203582  +-  0.00126011  eV
O  0.58671168260000 -0.42665025540000 -0.84658018340000
O  1.12410257130000 -1.77026149230000  1.27258555930000
O -0.17453050010000 -1.24030655970000  4.95932239560000
O -2.83373734440000  1.85188293900000  2.17362219680000
O  1.59739793360000  0.59165647300000  5.62865697380000
O -5.30615886820000  0.12925756420000  4.63044574690000
O  0.04059827360000  2.31280739880000  3.84636552680000
O -4.00470071910000 -1.63832197170000  6.04644985680000
O -3.97178063940000  4.87376196970000  1.82929736480000
O -1.73409329200000 -0.37512379260000  7.34125608310000
O -5.77566183180000  2.91659706570000  1.10639339660000
O -2.50662203950000  0.49569519120000  4.44297307860000
O  0.53938519650000  1.97316644300000  0.84273622050000
O -4.78955113010000  2.67526282060000  3.84154109430000
O -5.43802787490000 -1.32705248930000  2.36973359870000
O -1.72264245870000  3.77086973110000  0.87914208600000
O  0.53792405980000  4.50803313550000  2.47589326210000
O -2.55650950000000 -1.98952735520000  0.99852888260000
O -0.54686219840000 -3.05593725210000  2.93207241090000
O -1.67254394390000  0.38649188680000 -0.19139336390000
O -4.36301883270000  0.51342478340000  0.81158810610000
O -0.79512873800000 -0.03426007170000  2.43098045430000
O  1.81644293600000  0.32910406100000  2.58853050810000
O -2.14091331340000  3.58888838130000  4.81955503920000
O -0.84895858420000  1.68483373100000  6.28459242690000
O -1.76643061300000  5.39265799770000  2.92314099190000
O -2.97704206160000 -2.10520851590000  3.72294965640000
H  0.90560442980000 -0.25639282480000 -1.72657645170000
H -0.35051473180000 -0.12246351200000 -0.74902144560000
H  0.95739654140000 -1.46009251590000  0.31685955830000
H  1.62112972100000 -1.06829512600000  1.75491069640000
H -0.23794799850000 -0.97578874620000  4.03147452230000
H -0.84161637240000 -0.68349341930000  5.38127914380000
H -2.18719862540000  1.57800133690000  2.82769482450000
H -2.25143835190000  2.34078433700000  1.56970679960000
H  0.77731041700000  0.98389373750000  6.06503485910000
H  1.37562257870000 -0.28069616210000  5.27732437800000
H -5.11253739250000 -0.61465298310000  5.28287599350000
H -5.52764082850000 -0.35096419330000  3.86068846200000
H -0.75803996770000  2.81531154790000  4.17007045180000
H  0.57692684590000  1.90553019730000  4.55448757510000
H -3.48442269450000 -1.91863155830000  5.18449444500000
H -4.42430492850000 -2.35982214710000  6.47802570230000
H -4.27073846750000  4.22336406940000  2.54550091460000
H -3.09724998420000  5.26595690160000  2.15200936510000
H -1.94588543410000 -0.69060641530000  8.21999398010000
H -2.54317576430000 -0.50628969750000  6.80962155550000
H -5.83326051520000  2.80134921770000  2.06731186520000
H -5.42119587920000  3.72442935650000  0.78653002520000
H -3.44750978610000  0.46246857500000  4.57427897130000
H -2.31614159970000 -0.20230373200000  3.80014152370000
H -0.19400192120000  2.56680377430000  0.49008699650000
H  0.72539657610000  1.33652741610000  0.14027805000000
H -3.99766366320000  2.38963450340000  3.34008022780000
H -5.11243113560000  1.90752401910000  4.33415077850000
H -5.05945679400000 -0.68359340450000  1.74374385960000
H -5.67232370180000 -2.11482347280000  1.78945350900000
H -1.45943722240000  4.11676781280000  1.79365669970000
H -2.59508369460000  4.17336809830000  0.71935941650000
H  0.49375547910000  4.58379913550000  1.48407625740000
H  0.33602024650000  3.58148415800000  2.73861080020000
H -2.22988964280000 -1.40300666060000  0.26798934610000
H -1.74116033510000 -2.27685298550000  1.40749214420000
H -0.38614181580000 -2.91808177190000  3.85243711990000
H  0.32372285620000 -2.76420488310000  2.51521117210000
H -2.69691799620000  0.28689737960000 -0.11244078090000
H -1.41621721060000  0.33636970020000  0.79619560350000
H -3.93916012940000  1.07353214920000  1.50568671320000
H -5.15408452400000  1.00280956510000  0.42815299140000
H -0.10515017190000  0.77986845410000  2.68105889310000
H -0.14712332400000 -0.66992902050000  1.98415715520000
H  2.12054786140000  0.42260332660000  3.47459078810000
H  1.48389137870000  1.18122387840000  2.19383667130000
H -1.84315181580000  3.20866510580000  5.64041782880000
H -3.07300034580000  3.39384019400000  4.85803383910000
H -1.35290883180000  1.35492303750000  5.51045215180000
H -1.14858358030000  1.11955272380000  7.05721632180000
H -0.78605647120000  5.37624185350000  2.80066470890000
H -1.92334214590000  5.01667082920000  3.83939245700000
H -3.72826781940000 -2.13985812320000  3.08152745220000
H -2.15520059790000 -2.53574605840000  3.41940434090000
81
Energy/monomer =  -0.16134  +-  0.00132853  eV
O -1.86192798970000  0.37252632690000  0.22459316210000
O  0.81325412890000 -0.79794241950000  1.74636829040000
O -6.68396957780000  2.03343219700000  1.49097792220000
O -3.40488392580000  0.59436994460000  2.17384782670000
O -3.92573708050000 -1.89636492220000  0.46940237040000
O -2.91586659850000  1.83973375200000  6.70287391470000
O -1.02257125440000 -2.11249598050000  0.63007981350000
O -5.62160759530000  0.65991799330000  6.02714520480000
O -1.13234000900000  0.56482892180000  4.19533024370000
O -4.70262615420000 -1.97428332510000  3.06521155710000
O -2.15364789060000  3.56664067300000  2.86721137930000
O -5.94568668050000  0.17835009110000  3.37406879720000
O  1.19233542290000  0.62699965460000  5.95649680410000
O -1.25119555690000 -0.03170690110000  7.08279438330000
O -4.06219041390000  2.34044703110000  4.37365600500000
O -1.22909518240000  3.22054113140000  5.23439397170000
O  0.89905817780000 -1.43961849230000  4.45676373220000
O -3.57785127250000  1.63766213310000 -1.11060079320000
O -5.40244021520000  0.27196231660000  0.01808584070000
O -0.23939265840000  1.60657558720000  1.88123425680000
O  1.14532145610000  2.35638953060000  4.12680405290000
O -3.43684705660000 -0.26595416100000  4.78504369050000
O -1.88841129510000 -1.99482502780000  3.18811784440000
O -3.99460030700000 -0.95477786170000  7.65393915850000
O -4.10058208900000 -2.80584270810000  5.56820556980000
O -1.45085322210000 -2.39364559510000  5.81762223850000
O -4.12609425190000  3.00475594860000  1.21609039660000
H -1.40383647510000 -0.51161406270000  0.23939010890000
H -2.61951916460000  0.32523630400000  0.90480982370000
H  0.46182909060000 -1.25537061680000  0.99431313380000
H  0.41639587160000  0.11228880320000  1.67425492870000
H -6.59816096320000  1.23595096440000  0.98317431050000
H -7.52799094680000  2.00244751500000  1.93141335260000
H -3.99963804280000  0.39670894440000  1.32403967030000
H -3.74940390570000 -0.05298912660000  2.78934987610000
H -4.18159593910000 -2.38374371950000  1.36576371980000
H -2.99892464570000 -2.05641080060000  0.38271072650000
H -3.55730853850000  1.66259498600000  5.98726072030000
H -2.38313304830000  2.57548532770000  6.36673561840000
H -1.32370612250000 -2.04149701340000  1.59629569840000
H -0.80529647900000 -2.99755086200000  0.38774156900000
H -4.89604788290000  0.12729755150000  5.57221511830000
H -5.22367342960000  1.49356791280000  6.30805512540000
H -1.50129472560000 -0.14624415430000  3.58696671170000
H -0.40908421060000 -0.01512738650000  4.43292178130000
H -5.39183132850000 -1.24171692530000  3.42251814870000
H -4.69797556480000 -2.65962850400000  3.78743769570000
H -2.75278114910000  3.82701193430000  2.15979925880000
H -1.34803349890000  3.32858334550000  2.33378077880000
H -6.14666210030000  0.57507129220000  4.24143274100000
H -5.90194781610000  0.92059978080000  2.75321806950000
H  1.07833721920000  1.38951335940000  5.31496024860000
H  2.00857288510000  0.77531716870000  6.42749285080000
H -0.36935024150000  0.14504632960000  6.75221550230000
H -1.65269007270000  0.86393842630000  7.26964386930000
H -3.50322458460000  2.90458094400000  3.83106182960000
H -4.02137965560000  1.42419565770000  4.02320182650000
H -1.19531749260000  2.40381439790000  4.76513737500000
H -1.43509937160000  3.85751171120000  4.52018290060000
H  0.84012259540000 -1.14189861490000  3.51795418390000
H  1.30024356060000 -0.72261318360000  4.98203035810000
H -3.71793329780000  2.40726852320000 -0.49361720300000
H -2.81134333590000  1.07279272170000 -0.79634369320000
H -4.97155003180000 -0.67605404740000 -0.00753892010000
H -4.83762889020000  0.80300868130000 -0.63585828150000
H -0.80832517530000  1.32338418040000  2.71431192800000
H -0.73880190850000  1.36196844150000  1.15588618660000
H  0.92294982400000  2.10540183950000  3.20787966920000
H  0.53933372660000  3.03036808620000  4.38284648290000
H -3.34838032390000 -0.97269696160000  5.54804529550000
H -2.64195063330000  0.28820909430000  5.06685672900000
H -2.84770545940000 -1.90404095710000  3.25529137630000
H -1.60463609590000 -2.18702282870000  4.13993014760000
H -4.58804979970000 -0.13386927710000  7.48849769870000
H -3.06221692980000 -0.56787515180000  7.66719875400000
H -3.10194041370000 -2.81870825900000  5.72909991440000
H -4.51125020370000 -2.59552980370000  6.49095782700000
H -1.46564017370000 -1.63208037490000  6.44146749830000
H -0.55855707420000 -2.81692517510000  5.72898289720000
H -3.71055931020000  2.33977551710000  1.80021720870000
H -5.11474738090000  2.90288729540000  1.30837913680000
81
Energy/monomer =  -0.205636  +-  0.00145832  eV
O -1.58823983260000 -1.93442497700000  0.42470095800000
O  0.78064794820000 -2.14571360890000  2.30496883980000
O -2.75202303310000  4.93104628350000  6.59347391440000
O -1.75788140050000  4.59967765970000  4.26700670080000
O -3.30306697620000  0.49988216830000  0.59970079180000
O  1.38266961090000  1.58564455240000  6.80640127490000
O -2.42856449720000 -3.74961594260000  2.29824260920000
O -4.06573681990000  2.49145816750000  5.99254410370000
O -1.15120511030000  1.74294836800000  2.89473339420000
O -4.22450012290000  0.35632410310000  3.13068128970000
O  2.43640719170000  3.00316715580000  2.03213646360000
O -1.88462954590000  1.04941167690000  5.60091696380000
O -1.79171416600000 -0.87382800690000  2.78310539980000
O  0.57041496720000 -0.28427889010000  4.56304396430000
O -3.55812387230000  3.04266481130000  3.44088815110000
O  2.74241256180000  1.35868156290000  4.13985007940000
O  0.31392679880000 -4.73135835340000  2.95526596880000
O  0.15711179140000  2.52681508560000  0.64986495640000
O -3.41308726050000  3.15164955280000  0.76782875630000
O -0.79085497960000  0.62953560680000 -0.69516501050000
O  1.37294226640000  0.39165519970000  2.06081701450000
O -0.41260877500000 -0.23640668200000  7.09994664500000
O -3.35490266630000 -2.44328982160000  4.49197482650000
O -4.11776663150000 -0.27452355600000  5.51736661910000
O -0.64097113870000  3.44868947020000  6.54680090960000
O -0.65362473000000 -2.71580769240000  5.12455760260000
O  0.77766683260000  3.34395500330000  4.05641119060000
H -2.07523385100000 -1.22069655640000  0.90373574940000
H -1.84396869060000 -2.76662481810000  0.92818803050000
H  0.30365081190000 -2.00890602620000  1.48048184950000
H  1.22916075180000 -1.22239499120000  2.43724208180000
H -2.04616217160000  4.41815745420000  7.15187179800000
H -3.45042987300000  4.17875277330000  6.45332969510000
H -1.99709667540000  5.18026907300000  5.01339748410000
H -0.83655880160000  4.36388480950000  4.67715318930000
H -3.47126644530000  0.25916022680000  1.60502520670000
H -3.94960088870000 -0.05972481140000  0.12358441480000
H  0.89435975650000  0.89508865930000  7.24217090590000
H  1.57482477000000  1.38499564180000  5.88057962860000
H -2.94836656060000 -3.54938458650000  3.09028928910000
H -1.64924406870000 -4.27346753320000  2.47328258290000
H -3.25038573570000  2.04402500240000  5.98017575290000
H -4.15906416770000  2.79040711330000  5.04405331110000
H -1.30319891630000  0.78265310750000  2.61549911020000
H -2.03596617780000  2.15751873690000  3.08893385230000
H -4.44935718240000 -0.09284045570000  3.94790042220000
H -4.03902014970000  1.31203187440000  3.28078347650000
H  1.73111844090000  2.91701373250000  1.33704343500000
H  1.96927720200000  3.51993784720000  2.73620353600000
H -1.18206800250000  1.09943393100000  4.86747904620000
H -1.58251210750000  0.45449766610000  6.35118230390000
H -2.56819551050000 -1.07216912440000  3.35196092290000
H -1.39239531310000 -1.74436734050000  2.59038669580000
H  0.06361309060000 -0.31503970670000  3.76684164960000
H  1.39974487910000  0.14566373660000  4.31732275230000
H -3.63011627900000  3.24939414470000  2.43865484270000
H -2.81761079510000  3.69762034960000  3.70464517110000
H  2.45099973450000  2.26280607290000  3.76450196700000
H  3.71989938560000  1.28151340400000  3.98705279530000
H  1.22180286740000 -5.10012957590000  3.18173678060000
H  0.57524676160000 -3.81775424110000  2.71360622950000
H -0.32910762870000  2.17740827770000  1.42624409150000
H -0.10931029380000  1.95792853590000 -0.10564337360000
H -2.63678232920000  3.58014046770000  0.41547054080000
H -3.34005189360000  2.20392489940000  0.58548393990000
H -0.64494757110000 -0.27478567750000 -1.05576035730000
H -1.71650753410000  0.51339312040000 -0.33841963490000
H  2.06709246480000  0.98301527750000  2.41856791910000
H  0.90885462080000  0.88577835260000  1.40544740630000
H -0.08802609200000 -0.16537449960000  6.18979633860000
H -0.33220319740000 -1.19931662540000  7.32682352030000
H -3.95929264000000 -1.88449189500000  5.01448056050000
H -2.55381351560000 -2.64911040830000  4.98673181340000
H -3.21508203850000  0.00183704520000  5.30385206770000
H -4.43362024230000  0.50687830850000  6.00600573990000
H -1.23295538210000  3.00265760760000  5.93942598470000
H  0.06988144270000  2.87538801550000  6.87443765840000
H -0.49447579660000 -3.48172825920000  4.64984493880000
H -0.00279893340000 -2.11362260450000  4.73297308590000
H  0.14125180810000  2.82199062220000  3.53261629820000
H  0.61037976300000  3.21690805290000  5.01128233570000
81
Energy/monomer =  -0.208218  +-  0.00136727  eV
O  1.17492238870000  0.27368108580000  0.27065604470000
O -0.62596616420000 -1.66846596410000  0.28540523620000
O -3.19440909710000  5.57844291300000  0.17153544060000
O -0.36342994220000  4.07403918710000  6.16817945300000
O  0.11539062570000  4.82568206290000  0.90392609460000
O -4.19949350220000  4.10833873760000  4.41657913950000
O  0.61682612320000  2.72994697570000 -0.91121987400000
O -4.32847693900000  6.32073287730000  2.42965282170000
O  0.88257119390000  2.40672989600000  1.95359812840000
O -4.30721312100000  3.07576328370000  0.11245112800000
O -1.75883470410000  2.19589569720000  4.70854991360000
O -5.45680679400000  1.54046463000000  4.21355597250000
O -2.21849476550000  3.81104059240000  2.19484704760000
O -2.51290024980000 -1.65581212680000  2.30327277560000
O -1.58719615040000  6.71344995950000  2.06311455880000
O -5.86350173280000  4.09526994980000  1.82298666120000
O -5.15047917900000 -0.87738233400000  2.36286806180000
O -3.72695766370000  1.70576125860000  2.18962725700000
O  0.42413599820000  4.64922395970000  3.54664868060000
O -2.71122459980000  0.02001501050000 -0.15266921240000
O -1.01460123180000  0.81577449230000  2.46429721500000
O -3.41191831730000 -0.07087460950000  4.69433810240000
O -1.62996132180000  2.36938774160000  0.28273186140000
O -5.20021007060000  0.31550367700000 -0.42633154290000
O -6.53592210020000  1.39575356100000  1.56034286170000
O -7.73294044900000 -0.34971009130000  3.74132468280000
O -1.80310805530000  5.38169413020000  4.51007561890000
H  1.17074587650000  0.88363004280000 -0.45939203050000
H  1.32349737710000  0.76092808310000  1.04848197880000
H  0.11321314320000 -1.02366568620000  0.40079361380000
H -0.34026590600000 -2.40400629700000 -0.27082940130000
H -3.45720974730000  4.66560415760000 -0.08140320280000
H -2.95314737980000  5.89772946030000 -0.68656585190000
H -0.45767927680000  3.93316404360000  7.11445583520000
H -0.97135386510000  4.77026910890000  5.81646695480000
H  0.53608630520000  4.66763134770000  1.74128374210000
H -0.65842685550000  4.24340808460000  0.73487619890000
H -4.67374906760000  3.20344078630000  4.43728468110000
H -4.68498278070000  4.54701119590000  3.66212023780000
H  0.58830655230000  3.65179495530000 -0.76895533020000
H -0.28232053610000  2.38017156800000 -0.69174417640000
H -3.87061081610000  6.00933778430000  1.61471155440000
H -5.14358745220000  5.79277382520000  2.44508682040000
H  0.67154229700000  3.14225820500000  2.63953184240000
H  0.77739499790000  2.80426002880000  1.04535941200000
H -4.67707230930000  2.26346672220000 -0.27923058210000
H -3.98563088030000  2.66980366850000  0.98908274380000
H -1.12807646150000  2.66836266780000  5.29153387770000
H -2.21141946050000  2.88766362040000  4.23904846460000
H -6.19849501880000  0.99564415430000  4.02338557020000
H -4.79351390980000  0.99463251620000  4.67579725700000
H -2.85636019240000  3.12996873530000  2.53745052720000
H -2.54730859130000  4.67381494250000  2.59567172640000
H -1.92853615680000 -2.20750157830000  1.66933777170000
H -1.98194923350000 -0.84855358220000  2.38159050610000
H -2.42832126260000  6.62881489170000  1.59729076530000
H -0.88137525990000  6.18261687290000  1.65022864440000
H -6.32193839910000  3.22165522950000  1.99639965210000
H -5.43897826970000  3.93452509110000  0.97156597110000
H -4.28349987630000 -1.27870268550000  2.45842670870000
H -5.09077646780000 -0.40637019230000  1.50983716120000
H -3.08916726080000  0.95519891830000  2.26285684010000
H -4.64125551910000  1.42874108530000  2.48139172850000
H -0.53878136350000  4.70772297600000  3.77492857510000
H  0.79614632020000  4.69357478890000  4.46473400520000
H -1.89057333450000 -0.59965860330000 -0.20597350810000
H -2.19424340340000  0.94882279630000 -0.14364652470000
H -1.23837159810000  1.12447254050000  3.36965490480000
H -0.19888162530000  1.27291394140000  2.20534516060000
H -2.54810153400000  0.24613321430000  5.05756321680000
H -3.16117867310000 -0.86376303670000  4.22305569510000
H -2.41876812010000  2.89060939410000  0.30230780670000
H -1.46467117730000  2.06638227660000  1.20691554190000
H -4.18982150540000  0.19553581420000 -0.21238231820000
H -5.21929510780000 -0.13904415120000 -1.28135226340000
H -6.03878449160000  0.91237665220000  0.86902383670000
H -6.95116183330000  0.78228053210000  2.14073733620000
H -6.95790490340000 -0.94160196720000  3.54278798690000
H -8.48342996300000 -0.56701542560000  3.21132586390000
H -1.83759653370000  6.13431746850000  3.82959410940000
H -2.77162165390000  5.09756803170000  4.65850312900000
81
Energy/monomer =  -0.184771  +-  0.00152384  eV
O -1.31841373190000 -0.37443164560000 -1.79007760630000
O  0.31187535970000 -0.91991910430000  0.39949773610000
O -6.42253578710000  0.96613820710000 -1.36898079100000
O -2.27067218790000  3.63734729380000 -0.96954294170000
O  0.22520138060000  3.12994448810000 -4.72968417420000
O -4.01805454550000  1.55003716790000  4.37585557210000
O -1.08950509060000  0.80846880860000 -5.34304072250000
O -2.67367974890000  3.31519010300000  2.44594352480000
O -0.64105254840000  2.11903325820000 -2.39374957510000
O -8.24869165020000  2.68584142410000 -0.76248503840000
O -2.02457894040000  1.50354658680000  0.49519421880000
O -4.28624476280000 -0.09172623460000  2.42054725350000
O -3.70691994470000  1.42397818060000 -1.74943113180000
O -4.19430127310000 -0.82117313090000 -0.39644843140000
O -2.33689952730000  4.09457984770000 -3.61124444580000
O -4.93866986890000  4.62571204050000 -0.15878448350000
O -5.87124225340000  1.90082945770000 -4.16752715570000
O -4.69948323130000  2.15701647990000  0.70083129210000
O -0.62350885300000  3.92684909970000  0.82210589690000
O -3.23540700500000  1.47193987740000 -4.18460743660000
O  0.71685884140000  1.69941648380000  0.08591083840000
O -2.17294765300000 -1.20689601470000  1.28080177200000
O -7.17984635440000  4.41039984530000  1.24233303010000
O -5.50683966740000  3.48779151800000  3.03731739190000
O -6.88641347370000  1.45495383410000  1.85365121440000
O -6.51754890740000 -0.64360426410000  0.58881421180000
O -4.90255852240000  3.94102417020000 -2.69405379980000
H -1.22699424070000  0.59342781990000 -2.11605816270000
H -0.49946566520000 -0.50424438210000 -1.22823138120000
H -0.33481068000000 -1.28548718500000  1.01479240420000
H  1.17435025380000 -1.25918280990000  0.74452688310000
H -6.08900265790000  1.15197827910000 -2.29740194870000
H -7.30516683130000  1.45935423170000 -1.33188905690000
H -2.66963275690000  2.82192120620000 -0.55810978340000
H -1.56774214110000  3.97469924940000 -0.39760334710000
H  1.09520862460000  3.18230070470000 -4.97694200560000
H -0.10550745030000  2.27353038530000 -5.05905016790000
H -4.42529589390000  0.82300574060000  4.89502650380000
H -3.91731547060000  1.04805980890000  3.58152219830000
H -0.87617624350000  0.35426725440000 -4.52398822280000
H -2.06754686040000  0.78765826800000 -5.40888995510000
H -3.04118986930000  2.69537306480000  1.77624984980000
H -2.89314656940000  2.92478476410000  3.31695452430000
H -1.34556658020000  2.73689193620000 -2.01907143830000
H -0.30183470820000  2.44505443320000 -3.19256436750000
H -7.86500519850000  3.11321963190000  0.05285813960000
H -9.13044700500000  3.12041464900000 -0.92495510710000
H -1.05898904910000  1.78296186140000  0.47835761480000
H -2.04486728800000  0.52980037040000  0.73025870140000
H -3.99294689790000  0.08199594780000  1.52064262630000
H -5.34115811460000 -0.13132316110000  2.26159621830000
H -3.15181410980000  1.13638931360000 -0.98601289500000
H -4.20880626890000  2.24333768830000 -1.56813144700000
H -5.04156449460000 -0.85466395590000  0.13544573650000
H -4.18740688570000 -0.41213498280000 -1.27805565650000
H -1.40347585090000  4.10903458590000 -3.77777000720000
H -2.51055251920000  4.08467381370000 -2.63424337920000
H -4.96000181750000  4.52591616010000 -1.14281993770000
H -3.94654844340000  4.59574267450000  0.01076872160000
H -6.37551261470000  1.64778535490000 -4.91567483760000
H -4.89667974490000  1.67312976790000 -4.41705961770000
H -5.08112095070000  1.45356893060000  0.01118838500000
H -5.16691366670000  2.96606335710000  0.32233551560000
H  0.09917869320000  3.29990218730000  0.91378235090000
H -1.21220837860000  3.72987820230000  1.61321073850000
H -2.83229001610000  2.37424669170000 -4.26120552460000
H -3.16325492350000  1.20418226840000 -3.24808183070000
H  0.40843798990000  1.81110888920000 -0.82051376440000
H  0.69740524250000  0.71179116260000  0.26887613580000
H -2.73215528490000 -1.58557552210000  0.51439565920000
H -2.81950027860000 -1.05189735300000  2.02079077750000
H -6.89128635810000  3.94480806040000  1.99704591980000
H -6.33982700220000  4.69129048470000  0.79858756890000
H -5.09728152770000  2.84478021070000  3.64849968680000
H -4.86104472090000  4.14272096540000  2.74226358180000
H -7.47023902970000  1.60423990670000  2.59140722740000
H -6.08724926470000  2.05800326560000  1.86380792870000
H -7.03676235400000  0.06865933480000  0.94296389150000
H -6.53884040770000 -0.23658605980000 -0.32965418080000
H -5.57097282340000  3.36345904750000 -3.18810271130000
H -4.08644151910000  3.93677660000000 -3.33010357250000
81
Energy/monomer =  -0.165539  +-  0.00147092  eV
O  0.03627610360000 -1.39846260440000 -0.16231299560000
O  0.66604461520000  0.36215217830000  1.72966028510000
O -6.62333627960000 -1.18226339320000  2.25648610390000
O -2.85975942350000  1.23687506250000  3.79556148140000
O -1.61476169510000 -0.81408661320000  2.31035949980000
O -0.98967676390000 -4.69517156340000  4.62069592680000
O -1.93126466370000  0.60665841550000 -0.61093912850000
O -4.95828256960000 -3.26206899350000  5.95518862890000
O  1.47689997960000 -1.00407407050000  4.00856791640000
O -4.90186931390000 -3.98209565430000  3.07111504840000
O -4.20413604860000 -1.46075572420000  3.52200715800000
O -2.70362169370000 -3.36206843610000  1.96739184460000
O -3.84454270420000 -0.21108558000000  1.08341600470000
O -0.59945102410000 -3.85890870780000  0.65615590510000
O -1.69794459160000  1.98395211810000  1.51679994610000
O -5.41784184090000  0.98409535620000  3.56311144800000
O -5.94686691200000  1.70442503960000  0.93737937070000
O -5.74404542070000 -0.76974557960000  5.43095866060000
O -0.92153894960000 -0.32426135620000  4.59689066690000
O -3.79676445290000 -0.75178907070000 -1.85843498200000
O -2.40172109870000 -2.39345302420000  5.26534012410000
O  0.27740845490000 -3.26091902890000  3.03184771680000
O -6.87452117430000 -2.89509012470000  4.18106349520000
O -3.50402127210000 -5.44734168330000  5.27851222150000
O -4.99291253250000 -2.58556669620000  0.74085907450000
O -2.48348753100000 -3.01489338780000 -0.69957150110000
O -3.90243457620000  3.07961289700000  0.26839931890000
H  0.02040846840000 -1.36406696950000 -1.10755548640000
H -0.23181311600000 -2.37049575930000  0.11283805080000
H  1.11979290480000 -0.02412878970000  2.50241016270000
H  0.69975747990000 -0.27250588980000  0.94372056040000
H -6.80311575170000 -0.21514232500000  2.23971912780000
H -5.81154944880000 -1.24735278990000  2.83353011800000
H -2.35948674550000  1.56596626670000  3.02533492870000
H -2.19486425300000  0.77342013180000  4.37050274550000
H -2.32482936140000 -0.18124870590000  2.07800891750000
H -0.79916698280000 -0.37349834040000  2.08244323010000
H -1.80869510060000 -5.11620743440000  4.36963996130000
H -0.54332436870000 -4.24426370270000  3.90434186010000
H -2.37165265060000  0.21878295230000 -1.37788306330000
H -1.33024637600000 -0.23581916780000 -0.28603737940000
H -5.09530906530000 -2.36406446790000  6.32206501170000
H -5.61891655090000 -3.31348073700000  5.16583618300000
H  2.19425388440000 -0.55553969650000  4.48543339400000
H  0.67264232170000 -0.68006969340000  4.44046638570000
H -4.68801147610000 -4.82060522890000  3.46158525370000
H -5.40395735070000 -3.31254212780000  3.59923521740000
H -3.37621741630000 -1.78608750870000  3.94786250470000
H -4.07466645390000 -0.64730923470000  3.00539860840000
H -3.42432440620000 -3.26781091700000  2.69106227370000
H -2.48044425890000 -2.45495868490000  1.74814008580000
H -3.47553555200000  0.08719614370000  0.18157257360000
H -4.12221299370000 -1.12808225730000  0.90886918300000
H -1.52598423960000 -3.91006189550000  1.12945141960000
H  0.06508151860000 -3.89141333690000  1.43372559240000
H -1.82080180640000  1.53259363360000  0.63834285580000
H -0.74283651440000  1.96227821890000  1.57204271630000
H -4.44629809300000  1.08948968940000  3.60715724810000
H -5.75217942230000  1.39653445740000  2.69073610940000
H -5.48893376110000  2.44144099770000  0.47883106230000
H -5.30248641890000  0.98458073760000  0.96133248160000
H -4.89740874930000 -1.11200669460000  5.03133700540000
H -5.89889089190000 -0.02072059870000  4.68422119190000
H -1.29197367070000 -0.61065867670000  3.70602332220000
H -1.38522218150000 -0.99827612940000  5.20059968560000
H -3.39343972850000 -1.60440146600000 -1.59031578880000
H -4.73547461320000 -0.98624514250000 -1.82294887780000
H -1.77144396510000 -3.12703640650000  5.14783674840000
H -3.20057308100000 -2.69416645270000  5.73184892600000
H  0.94202228670000 -2.48046085190000  3.32333746470000
H -0.54282239830000 -2.72224540220000  2.86668551780000
H -7.36494254290000 -2.51350934840000  3.44165238120000
H -6.73041635670000 -2.12257969680000  4.78538772010000
H -4.13923474780000 -4.79148683670000  5.76180321750000
H -3.61540490030000 -6.27698938410000  5.71495301620000
H -4.88937133770000 -3.25885320690000  1.43910958490000
H -5.80445744390000 -2.12368376550000  1.01213105330000
H -3.27075645420000 -3.26650440220000 -0.16530339020000
H -1.72422429860000 -3.57201432850000 -0.35537303920000
H -3.43565927220000  3.71796704460000 -0.24356220830000
H -3.18926266140000  2.76575101900000  0.84198157690000
81
Energy/monomer =  -0.172718  +-  0.00146409  eV
O  1.03159107450000 -1.77960310770000  0.97296870900000
O -1.45444089370000  0.95854866030000 -0.92275352300000
O -0.64502697860000  3.55062243670000  3.98368200210000
O  5.02730039180000  2.21843762570000 -0.29896909410000
O  3.02233209260000  0.78173771190000 -1.56053174550000
O -0.60197844700000 -0.32931381870000  6.01867249630000
O  2.17536101800000  0.64188283740000  1.34408743050000
O  4.79787748780000  2.12417021770000  2.44558305900000
O  0.73662866750000  2.48812844550000 -0.70082807620000
O  0.98930804140000  4.76805573240000  5.52582389470000
O  3.02919981480000  1.25561871040000  6.01301540320000
O -1.89419520220000  4.50276221540000  1.73995423530000
O  1.66107922740000  2.42545498080000  3.64838818830000
O  0.57652278880000 -0.13080404200000  3.56681318390000
O  2.94891881670000  3.33184807550000  0.87539756620000
O  0.47131619650000  4.45713690430000  1.03693090380000
O -3.40637488790000  0.13660835110000  2.80794295400000
O  2.74329587040000  4.70864501610000  3.40388644940000
O -0.12443114770000  1.87488202750000  1.91234489610000
O  0.91858029470000 -0.59630010210000 -1.26984648410000
O  3.52771331740000  0.34814857800000  3.63282630190000
O  2.56207106360000 -2.05659394540000  2.99707717280000
O  4.30145983930000  3.46747595160000  5.19538194800000
O  0.59719424970000  2.15229906450000  6.35379846020000
O -1.70119140160000  1.20877003250000  4.29367279430000
O -1.24952528010000 -0.69903118550000  1.55008190790000
O -2.77387453010000  2.19072964820000  0.74091655030000
H  0.97122322530000 -1.42407733220000  0.02813822720000
H  0.04997670490000 -1.67594076290000  1.35398640880000
H -0.63941852480000  1.42903791940000 -0.98158487600000
H -2.17793415940000  1.51625077840000 -0.51133571100000
H -0.28235318830000  3.05764768940000  3.17507362640000
H  0.05155390800000  4.18459579710000  4.45752666300000
H  5.92106092660000  2.08593033590000 -0.62596617300000
H  5.05378016260000  2.11500535360000  0.69396572820000
H  3.73840365760000  1.42318903600000 -1.73437132230000
H  3.16529044490000  0.69886672020000 -0.65285493770000
H -1.40990279320000 -0.03280874970000  5.61819709310000
H -0.06813817610000 -0.68670171950000  5.32532481180000
H  2.49382157660000  0.55754019500000  2.27298577240000
H  1.81042681440000 -0.28719039190000  1.02826139110000
H  4.45183990540000  1.35925813660000  2.95133408520000
H  4.02273218440000  2.75018558290000  2.25219397210000
H  1.55271495470000  2.08858245350000 -0.99407121590000
H  0.87701120850000  3.42892711890000 -0.50155323850000
H  1.90160387110000  4.84848059580000  5.12654214850000
H  1.08423535670000  4.31577842360000  6.35396984140000
H  2.24641540400000  1.58982317500000  6.50661913350000
H  3.50249094510000  2.08452353330000  5.80265393020000
H -1.16717861670000  4.95894729370000  1.21642299090000
H -1.62780918190000  4.57914982720000  2.62931486500000
H  2.23864424920000  1.98595660060000  4.29972121010000
H  1.20408872380000  1.70516665260000  3.15325269800000
H -0.19958189220000 -0.30199776160000  2.98604151320000
H  1.25033152320000 -0.97485392680000  3.55083069680000
H  2.53782423280000  2.40981480990000  0.83626876640000
H  3.65451384220000  3.23259416130000  0.21796544180000
H  1.32331095710000  4.08408962970000  1.19960344160000
H -0.16499031670000  3.69066907080000  1.22084720170000
H -2.88123281530000  0.76251330540000  3.48318466660000
H -3.73747699740000 -0.49871785700000  3.47659130030000
H  2.83034696280000  4.81910910590000  2.45943732050000
H  2.36718654660000  3.82789738970000  3.64089323900000
H  0.62799503950000  1.34828346650000  1.58737771590000
H -0.85153360910000  1.70761467950000  1.29038120030000
H  0.09231283530000 -0.15638488480000 -1.61394682690000
H  1.73608825110000 -0.21125750600000 -1.68338355490000
H  3.60139389910000 -0.60298176140000  3.32201512790000
H  3.38496462570000  0.34059189800000  4.63631760180000
H  2.02275765560000 -2.32789461960000  2.23327540650000
H  2.80952426940000 -2.85883530690000  3.42797499990000
H  5.02489540190000  3.37714193520000  4.59506388970000
H  3.91202372620000  4.30259734170000  4.81761729250000
H  0.09009730470000  1.27641164790000  6.40364253810000
H  0.62278781970000  2.46632308050000  5.42288676270000
H -1.69485355920000  2.20479597130000  4.24308050440000
H -0.79763695280000  0.88496429650000  4.21837193470000
H -1.35477613670000 -0.25074065540000  0.64924581060000
H -2.05959821730000 -0.48898270720000  2.03293641920000
H -2.75962790750000  3.07653927070000  1.11846672440000
H -3.49568569940000  1.69791942410000  1.23216265910000
81
Energy/monomer =  -0.171678  +-  0.00151309  eV
O  1.04436443900000 -2.66010265310000  0.06821772800000
O -0.45896316980000 -0.56901275590000 -0.74457309700000
O  2.44447089260000  3.52823492690000  2.62685624690000
O  6.06601312020000  2.30596853920000 -2.45756971000000
O  4.82856685030000 -1.30848586260000 -2.93092536620000
O  1.34905885600000 -2.79027988100000  2.82695183160000
O  4.74644654320000 -2.75796549790000 -0.78913625320000
O  5.06360940900000  3.49806652030000  2.37762953910000
O  0.84307955700000  0.10001956380000 -3.02740415780000
O  3.80478766990000 -1.53556982140000  3.06824447590000
O  3.95016086800000  1.36435341910000  0.88160402200000
O -0.92336021630000  1.79795358850000  1.31757608620000
O  3.28443420930000  0.79027142950000 -2.00732552620000
O  2.98185872210000 -0.87578012770000 -0.08942178370000
O  0.83858631330000  2.80030149530000 -2.64665026440000
O -0.08483725210000  3.94058828620000  2.50665356600000
O -0.45722051050000 -0.73345443160000  2.24093467780000
O  3.51720529620000  3.84589617110000  0.09356074070000
O  1.34115294630000  1.79976916110000 -0.11906350700000
O  5.72237741110000  0.10694963190000 -0.68699897230000
O  6.32846095990000  2.61760541870000  0.17093329670000
O  6.09854291910000 -0.80626543900000  2.16921938320000
O  3.63856203080000  3.33054830700000 -2.44530488440000
O  4.77734651510000  1.20141031120000  3.47488833290000
O  1.90579458890000  0.67091627620000  2.47820704080000
O  2.29128743440000 -1.85681372010000 -2.31336961730000
O -1.33667432460000  2.11546698710000 -1.25340641720000
H  1.80878422320000 -2.04106269560000  0.09414392400000
H  0.31442571700000 -2.10482974150000 -0.24888669860000
H -0.39881865320000  0.23089772230000 -0.16523492590000
H -0.37547388740000 -0.11722059440000 -1.62083502910000
H  3.42889774820000  3.78075662720000  2.54023288100000
H  2.37316370170000  2.60405720900000  2.91541093270000
H  5.78202775470000  1.51074480050000 -1.95932462920000
H  6.87286204830000  2.65602716240000 -2.12889167100000
H  3.86243080380000 -1.48506518520000 -2.99809292050000
H  5.11668078210000 -2.11032990950000 -2.45770002270000
H  1.21314743440000 -3.21102768510000  1.97734646860000
H  0.95102478610000 -1.93496263510000  2.77977463820000
H  5.06568955320000 -3.10583084470000  0.06515367490000
H  3.98783626700000 -2.20528518160000 -0.57879498580000
H  5.69764439790000  3.36246178850000  1.65582709040000
H  5.22513850270000  2.77939432650000  3.01746222180000
H  0.56645474630000  1.06291421720000 -2.97003071790000
H  1.79469892850000  0.13822119150000 -2.66484435650000
H  3.83727530390000 -1.78287224600000  4.06762093950000
H  2.95410912560000 -2.02019213020000  2.74613431150000
H  3.96187949760000  1.36612538260000  1.82920321250000
H  3.98648471500000  2.24131166720000  0.54447740750000
H -0.43576942070000  2.51211824170000  1.83827829700000
H -1.27658034370000  2.33966439980000  0.52363162470000
H  3.25176743820000  1.72237214810000 -2.29540247660000
H  3.92642444190000  0.24104758890000 -2.40385023680000
H  2.54118166460000 -0.60238003260000 -0.90759591200000
H  3.20902566110000 -0.02698865990000  0.35166003490000
H  1.40533552510000  3.53663429680000 -2.85118853500000
H  1.16405538950000  2.53485127100000 -1.71575752640000
H  0.86812976950000  4.13106436820000  2.54424901880000
H -0.40395786930000  4.85646167190000  2.40418266340000
H -0.75083443960000  0.06131075170000  1.74434410580000
H -1.04305903620000 -1.41842725960000  1.83969997260000
H  3.82291233880000  4.49686374960000  0.76302663580000
H  2.75043556990000  3.41423810740000  0.55919935610000
H  1.73818411870000  1.36882550270000  0.66394864960000
H  0.44604128910000  1.96701537600000  0.14876570390000
H  5.50940746850000 -0.62817822450000 -1.35720434780000
H  4.89061061200000  0.15293316650000 -0.08497316010000
H  5.75306075840000  3.10216911270000 -0.43683201580000
H  6.13436008970000  1.68953609500000 -0.12939531960000
H  5.20346493540000 -1.14740257650000  2.21052073140000
H  6.27035214920000 -0.61497113920000  1.23572330820000
H  4.54060491540000  3.22074205030000 -2.80863280810000
H  3.66376267730000  3.72558041210000 -1.54738425010000
H  4.19364149750000  0.54124938410000  3.91516100570000
H  5.44699561620000  0.57094461190000  3.01736888960000
H  2.71229709840000  0.03068677920000  2.77572585360000
H  1.04262446060000  0.18648962250000  2.62002986670000
H  1.89348873470000 -2.44459463190000 -1.58417030260000
H  1.64463135140000 -1.25768703750000 -2.71864585790000
H -2.03566494890000  1.62776672580000 -1.63288957380000
H -0.75827850790000  2.47131800410000 -1.96959618790000
81
Energy/monomer =  -0.207643  +-  0.00153514  eV
O -0.32552967970000 -0.17448242430000 -1.99930635350000
O -0.75086028640000 -0.06493005830000  0.40148453680000
O  7.48857878260000  3.13714783270000  1.81438539800000
O  4.79959640280000 -1.83809116460000 -0.91638634100000
O  3.41054200930000 -2.93369593740000  1.22527353000000
O  0.13295997720000  2.33871368200000  0.16391767660000
O  5.14764023270000  3.48905953850000  3.53466004140000
O  6.84765309120000  3.49702545280000 -1.52725101900000
O  3.22944027320000  5.86808507690000 -2.05446313110000
O  6.04948327630000  5.48077424900000  2.06713464360000
O  1.80152041030000 -0.81321693250000  0.57073363580000
O  1.49359765790000  4.72148304380000  0.00822862380000
O  1.93328003430000  3.48977003760000 -2.96240940310000
O  3.21982512250000  1.43980931390000 -3.26228556100000
O  5.56848458980000  5.57873088910000 -0.94897018490000
O  3.60016092040000  4.46773566810000  1.30400716260000
O  1.57021186310000  2.89922412410000  2.67658410780000
O  8.47108843320000  1.74865327550000 -0.03704941980000
O  4.85356465000000  2.60562738400000  0.12149342890000
O  2.51335728520000 -0.65702299900000 -2.14974291590000
O  6.70635067130000 -0.20119036560000 -0.09773539360000
O  5.15275881830000 -1.11070127970000  2.08478128900000
O  5.70576843080000  1.16131432760000 -2.18305052860000
O  6.74592331590000  0.81914265040000  3.06508082790000
O  3.44255372310000  0.97713820030000  1.86403683690000
O -0.35415858750000  2.43376499200000 -2.57863813390000
O  2.65372963320000  1.59896973090000 -0.71241188670000
H  0.52637697890000 -0.53548648810000 -2.35891584800000
H -0.41836092840000  0.66712857940000 -2.61741223430000
H -0.57965993720000  0.10975099980000 -0.60520602410000
H -1.69533456800000 -0.35105385750000  0.35029547140000
H  6.81040079780000  2.70738264320000  2.38150030690000
H  7.34206553070000  4.07229427040000  1.98771769070000
H  5.76420998010000 -1.60335595460000 -0.80520878860000
H  4.59916295400000 -2.34701249210000 -0.14502451730000
H  2.82990218710000 -3.63098996340000  1.49018224140000
H  2.74664347660000 -2.25914663470000  0.99567050070000
H -0.28806410710000  1.53920134550000  0.59443313120000
H  1.14864590800000  2.28717130320000  0.15311294260000
H  4.67199783790000  3.41506261730000  2.69706355600000
H  5.50162514440000  2.65975865900000  3.80261020430000
H  7.60904718920000  2.98541717570000 -1.24107536290000
H  6.31341987080000  2.81329023830000 -1.97756821260000
H  3.25860697830000  6.70170913660000 -2.51306335130000
H  4.05327060420000  5.78863139220000 -1.54010867660000
H  5.07383853890000  5.43675279640000  1.90790792120000
H  6.02940895520000  5.55104425150000  3.00911527080000
H  1.64998531900000 -0.98165779860000 -0.39912506690000
H  0.84723487610000 -0.62234419000000  0.89259267270000
H  1.86967803200000  5.24679752040000 -0.72454343320000
H  0.63831089320000  4.34008703150000 -0.26114632940000
H  2.32595688420000  2.61733963680000 -3.27336175110000
H  2.61305245020000  4.02002494440000 -2.63942983060000
H  3.01075145730000  0.47037720480000 -3.32779913790000
H  4.23836084410000  1.49499970730000 -3.21655204050000
H  6.24387594950000  4.99586934800000 -1.28961501910000
H  5.88976231820000  5.91652702970000 -0.13024034030000
H  4.08767606470000  3.89117423790000  0.67584231130000
H  2.80409765310000  4.77022697310000  0.79909175280000
H  0.88630271250000  2.82039474240000  1.98754700870000
H  2.11719217340000  3.61374854800000  2.37035884970000
H  9.36342447620000  1.53809133660000 -0.15543790250000
H  8.24787117310000  2.15953705850000  0.91208915050000
H  5.78107476170000  2.96416942520000 -0.01216818230000
H  4.86375879480000  1.85284504300000  0.78314106020000
H  2.63691431360000  0.10986182460000 -1.52337553810000
H  3.28482767930000 -1.29784261320000 -2.04797226820000
H  6.13973436220000 -0.30869567180000  0.73290596280000
H  7.33867501710000  0.47000315020000  0.20988040230000
H  4.41593310040000 -0.49698321940000  2.04257369780000
H  4.74843543960000 -1.95520697320000  2.12811328470000
H  6.12619298390000  0.35010644060000 -1.80680500210000
H  5.14674624670000  1.43505828210000 -1.37776038790000
H  7.55973869730000  0.24981446300000  2.95455186390000
H  5.99749518950000  0.16930193600000  2.90519468290000
H  2.74166838600000  0.55541787710000  1.28653789930000
H  2.96071238560000  1.50292609580000  2.53597906220000
H -0.15604824380000  2.24703841760000 -1.64917273840000
H  0.28937138000000  3.19801270400000 -2.74601737120000
H  3.15483806080000  2.07574079020000 -0.01623329700000
H  2.41985718040000  2.18585977980000 -1.48509037820000
81
Energy/monomer =  -0.180925  +-  0.00134936  eV
O  3.58369595310000  0.90284858260000  0.17281069710000
O  1.56545037420000 -0.44553625800000 -0.66574988270000
O  1.97268695900000  6.60846954960000  0.98636645360000
O  5.56499400680000  1.46171339820000 -1.58648207650000
O  2.27456983340000 -2.14859745250000  1.43790069060000
O  1.01624079460000  2.37237852730000 -0.29289729500000
O  0.86304741180000  4.32710395580000  1.46796853460000
O  4.79708370730000 -2.11905577790000  5.05234730970000
O  6.28735684730000  4.28638152420000 -0.23821854520000
O  5.91434456180000  4.63056703320000  2.27778261200000
O  2.27703527680000 -2.09843564460000  4.16867615560000
O  0.81217225260000  1.31070017880000 -2.94294607720000
O  3.81471969890000  2.86141098760000  2.12263370860000
O  3.03946757130000  2.48310979500000 -2.06018593820000
O  5.99076585340000  0.61577229770000  3.49937880060000
O  3.17840336680000  4.18763851820000 -0.03417684370000
O  3.53648626080000  0.09436114880000  2.93189820390000
O  3.45564568860000  3.43935562790000  4.63498310990000
O  3.51595724970000  5.72410239300000  3.11275390600000
O  6.12505449440000  1.77118195330000  0.99067775010000
O  6.61898908880000 -1.89271647510000  3.24419623300000
O  1.14117568690000  2.29978884770000  3.79079569820000
O  7.28747682800000  2.80683521140000  3.83357601920000
O  4.75084278020000  1.31869132480000  5.74381842080000
O  1.99902943970000  0.66672963860000  5.82123833150000
O  1.04135426800000  0.46698170360000  1.81888395040000
O  5.03329692540000 -1.30896375380000  1.34738896530000
H  3.72255830570000  1.64909360640000  0.82636590380000
H  4.19672902510000  0.99645543680000 -0.62980889930000
H  1.37216317480000 -0.16719906150000 -1.57814939970000
H  2.29491906840000  0.12833741920000 -0.34405754310000
H  1.37125067730000  5.77206893800000  1.11426937720000
H  1.63106180210000  7.19943240900000  0.32008982670000
H  5.78621753830000  1.59507785420000 -0.63397745580000
H  6.24266483990000  0.94290259560000 -2.05411668060000
H  3.27054306440000 -2.23738267710000  1.25108183650000
H  1.87095771990000 -1.83247921380000  0.59251007690000
H  0.72174679550000  1.90257906150000 -1.14670457980000
H  1.99653650130000  2.43610136400000 -0.42686507400000
H  1.03374269520000  3.60172052930000  0.87269601830000
H  0.55780706310000  3.96265088940000  2.32404323160000
H  3.90162252740000 -2.09756467740000  4.70408703160000
H  4.72965608200000 -1.84882588410000  5.99021304690000
H  5.32247721080000  4.31628718230000 -0.35949609260000
H  6.52499548300000  3.45558439430000  0.20151806980000
H  6.71780231670000  4.31261955170000  2.82317809150000
H  6.20890583540000  5.08504052820000  1.52123812400000
H  2.09544501120000 -2.07506458400000  3.20605463480000
H  1.54720130110000 -1.95311888300000  4.79258489230000
H  0.94925010590000  0.81603761550000 -3.78506360160000
H  1.62786466890000  1.82755203940000 -2.85655884340000
H  4.41389410240000  3.63738607690000  2.27909018610000
H  3.53278124680000  2.47025167500000  2.96794342960000
H  3.96856871770000  2.34385321130000 -2.31543458820000
H  3.11434099130000  3.20328030320000 -1.33480158920000
H  4.97616262200000  0.47920116590000  3.31874887050000
H  6.43696209720000 -0.31588154170000  3.66912515430000
H  3.04107786770000  3.82847057400000  0.89881410630000
H  2.82794174000000  5.08511952860000  0.06303904390000
H  2.71222232410000 -0.48529598280000  3.06118211950000
H  3.28205497700000  0.67787786040000  2.13749071740000
H  3.66988496530000  4.32775561450000  4.20615535340000
H  2.53477445220000  3.24491399880000  4.32983548010000
H  4.39977090870000  5.60695216850000  2.73267409340000
H  3.08386110410000  6.45639308990000  2.55896022550000
H  5.78337950220000  2.55483021550000  1.39535358890000
H  6.30926716020000  1.17933417220000  1.74638369040000
H  6.10548125360000 -1.83425819200000  2.38883533150000
H  6.10820178800000 -2.15807423860000  3.95813271650000
H  1.03902620100000  1.70022045380000  2.98592352490000
H  1.17457130280000  1.69311368850000  4.58671065000000
H  6.97082865720000  1.90823303260000  3.72045355320000
H  7.10822005990000  3.08721866220000  4.75487365800000
H  5.43172102420000  1.08287243800000  5.08195185290000
H  4.32128515830000  2.19130404400000  5.27204341660000
H  2.13249978330000  1.41606474440000  6.43399017780000
H  2.98055812600000  0.49780961130000  5.66632902540000
H  0.84922521450000  0.84560808440000  0.98552601520000
H  1.15119422690000 -0.48560643090000  1.54000243020000
H  4.95903964290000 -0.60738901180000  0.72318251720000
H  4.79681099880000 -0.84048748820000  2.18936176410000
81
Energy/monomer =  -0.185528  +-  0.00150473  eV
O  1.10551761350000  0.47679862260000 -0.01949482870000
O -0.85261507090000 -1.09722897650000 -0.38681490310000
O -2.17810446020000  3.37172585270000  2.40815045750000
O -1.78128122910000  1.71754119040000 -1.08739954570000
O  0.74575422710000 -1.85732039690000  1.72497461740000
O -1.51796422120000  2.35219939750000  6.60532026000000
O  2.78794828330000  5.10339478910000  4.14144801230000
O  2.37188030880000 -0.83767398740000  7.56157265040000
O -0.29554060750000  2.93811664250000  0.58593197810000
O  2.07566112810000  4.18185022940000  0.10649079380000
O -2.82857572270000 -1.83347586650000  3.31247811260000
O -2.73010630210000 -0.07505994060000  1.31823225630000
O -0.29366019610000  0.81338335400000  2.27800893850000
O -3.80881007050000  2.42323232710000  0.36790843620000
O  3.09201094320000  2.59917739370000  3.83187613990000
O -0.83955564340000  5.49921369710000  3.85151951070000
O -0.29798308320000 -1.93859459280000  4.13279336460000
O  0.63006104560000  2.92774739710000  3.25374569500000
O  1.15052612460000  5.50908107090000  2.34302506360000
O  2.70581252070000 -1.00930101380000  3.38280559980000
O  0.31092559580000  0.43720614850000  4.87981284850000
O  0.69912882790000  4.01849987540000  5.61959444800000
O  2.66250778790000  1.91506012940000  1.44425290800000
O  3.17280690130000  0.62219575850000  5.42897955720000
O  0.87697845670000  1.64839274020000  7.27122788390000
O -2.27660320930000  1.22588268310000  4.29256388290000
O  1.97390683770000 -2.57263630100000  5.71279765780000
H  1.44579726900000 -0.38523442080000 -0.48847658740000
H  0.53547497670000  0.03757476470000  0.62791421630000
H -1.48520589650000 -0.74135215140000  0.26680326020000
H -0.49917895100000 -0.31379286030000 -0.83683862020000
H -2.99428282910000  3.32030161430000  1.95035385080000
H -1.48963827470000  3.46431148860000  1.73150014470000
H -1.04383404300000  2.23072201220000 -0.64345317830000
H -1.42248415570000  1.39347672770000 -1.92335821820000
H  0.27172852530000 -1.93518360920000  2.58629438240000
H  0.07724768180000 -1.86636266520000  0.99090596690000
H -1.81858806540000  3.24201593260000  6.59608958090000
H -1.90806940050000  1.88413095210000  5.86106641750000
H  3.32192718510000  4.25575942140000  3.96464654080000
H  2.11148607560000  4.81331124640000  4.81850682110000
H  2.13984620800000 -1.28748829250000  8.33395414720000
H  2.10955130820000 -1.48521113290000  6.91998980870000
H  0.57295244550000  3.38505469500000  0.45828407370000
H -0.21937655930000  2.37716113720000  1.35888974950000
H  2.25248220410000  4.59054715930000 -0.74357247050000
H  1.96024819990000  4.94104453940000  0.69193843080000
H -2.72648140160000 -1.36592551930000  2.48809485870000
H -3.53207082080000 -1.24416943070000  3.77084153170000
H -3.23310580760000  0.74748158370000  0.95978145770000
H -1.99831972490000  0.35238994840000  1.95396230660000
H  0.02070918970000  0.02321673500000  2.77301550200000
H -0.04985788510000  1.59986971950000  2.97958897490000
H -4.54950933350000  2.95047373510000  0.06945200390000
H -3.11716970920000  2.28839947030000 -0.27417468290000
H  3.15171963230000  2.30966021190000  2.82398031010000
H  3.33232842570000  1.88042234820000  4.52121943020000
H -0.26150266880000  5.20082388050000  4.56250125190000
H -1.39061668270000  4.79414339380000  3.45795317230000
H -1.25743853170000 -1.89522752250000  3.89374671260000
H -0.19402597070000 -1.33421990540000  4.87618417830000
H  0.52884549250000  3.89337821270000  2.98275160320000
H  1.50880265590000  2.52202624990000  3.01739869230000
H  1.76259732430000  5.58461092400000  3.09806303880000
H  0.27789207120000  5.90032615290000  2.70197169990000
H  2.82789621810000 -0.11863600040000  3.02510017610000
H  2.03904947360000 -1.36835666270000  2.71441595720000
H  1.27118918780000  0.36930423490000  4.91197719960000
H  0.15424884500000  1.04556858470000  5.64170304180000
H  1.08014228350000  3.29596055160000  4.99372102510000
H  0.87216388120000  3.55192313110000  6.47433114670000
H  2.75343120400000  2.76057191470000  0.91029360240000
H  2.03416981380000  1.35699428220000  0.91049393560000
H  2.94043341900000  0.37239526900000  6.32005744500000
H  3.18472504030000 -0.08741998770000  4.79952943630000
H  1.11819527840000  0.72964429120000  7.41206189520000
H -0.07714884380000  1.82706373100000  7.36277980260000
H -1.40913285810000  0.80544552350000  4.40289938450000
H -2.18850671440000  2.04310707980000  3.69950983030000
H  2.48356828720000 -2.37995830830000  4.89455440560000
H  1.07863177400000 -2.68400296330000  5.34038071320000
81
Energy/monomer =  -0.184128  +-  0.00148455  eV
O  1.69306206630000 -1.40703423210000  1.83415299190000
O  0.44541609230000  0.30498479610000  0.35731303830000
O -2.68366010470000  5.00026150850000  4.07736098350000
O -3.16206579610000  3.03341053960000  1.16406466970000
O  1.33808987590000  0.23490462420000  4.15745907340000
O -2.55959810320000 -0.22923317920000  6.97812905010000
O  1.13359991750000  6.23264376020000  3.98419451250000
O  0.24248957530000  3.03919773020000  7.34380920020000
O -2.45571198930000  1.53603438620000 -0.90829135980000
O -0.69783839420000  3.62521218430000 -0.35256753480000
O -0.91733760440000 -1.13596404000000 -1.13424738490000
O -3.12995872090000  0.08736554020000  1.30252761340000
O -0.92300641820000 -0.26306125520000  2.95518362690000
O -4.88323342030000  3.78341307960000  2.84868399630000
O  1.08570231310000  4.44576527890000  2.01500713960000
O -1.62656849390000  4.95443555420000  1.50690697430000
O -0.76736079390000 -2.25062711350000  1.20659166450000
O  0.80528644110000  3.02604716720000  4.02556058160000
O -1.02184934750000  2.02070008600000  2.13957816890000
O  2.90632975170000  0.90443150630000  2.35807020840000
O -4.21778276150000  1.24884733180000  3.50126968170000
O -0.37444204800000  4.83489256160000  5.62122117440000
O  1.60892343500000  2.53145859180000  0.41597454900000
O -0.13196986650000  0.78330944620000  6.14444784460000
O -2.18475208980000  2.50757095400000  4.68766233880000
O -3.08114209890000 -1.06070001460000  4.37222780480000
O -3.39909889180000 -2.31293927370000  2.04183680360000
H  1.01002342390000 -2.06721254500000  1.67695784370000
H  1.83121107770000 -1.20286011750000  2.80106104560000
H  1.22256406770000  0.09612574440000  0.86921836100000
H -0.09722851680000  0.99409619050000  0.83882450900000
H -3.60554963630000  5.25169093210000  4.18540721230000
H -2.59601841740000  4.01484317740000  4.31440889500000
H -2.64720136510000  2.32013773580000  1.56366329020000
H -2.58033988190000  3.75028066640000  0.83872398580000
H  0.85820746620000  0.29991429380000  4.98250420870000
H  0.59177900740000  0.05630966070000  3.51407109890000
H -2.90390087260000 -0.74975228530000  6.19323463110000
H -2.95671217020000  0.65394473390000  6.83200893930000
H  0.94215550600000  7.12221894390000  3.77258656470000
H  1.01566072850000  5.71992056350000  3.12238834820000
H -0.16324109890000  3.85026643010000  6.89671263710000
H  1.17849824850000  3.28568160130000  7.42809827040000
H -3.28472737360000  2.01405163030000 -0.59690962400000
H -1.71306814850000  2.14003166560000 -0.90800146980000
H -0.70573977440000  4.41186729840000  0.20156706280000
H  0.23695156270000  3.42775141800000 -0.52301810560000
H -0.25094973830000 -0.59194299720000 -0.58969046510000
H -1.23661222020000 -0.42031344760000 -1.64199836920000
H -2.98249873920000  0.40011554240000  0.35658681770000
H -3.07581117070000 -0.89024847010000  1.36106129950000
H -0.77409222770000 -0.96840564530000  2.24153225390000
H -1.38949214820000  0.49262778850000  2.50029653040000
H -4.21387230650000  3.54378136580000  2.15206754230000
H -5.71612653040000  3.32822000120000  2.60066767720000
H  1.21957307500000  3.80298236270000  1.20142917480000
H  1.26115272560000  3.92731789810000  2.85550501570000
H -2.27808236960000  5.20136292220000  2.21941068110000
H -0.76234813590000  4.88315973800000  1.86869338570000
H -0.88840436510000 -1.98529984140000  0.15016508790000
H -1.71400140050000 -2.51483787250000  1.36917538120000
H  0.53388802780000  3.38599077040000  4.90072046530000
H  1.48864939440000  2.33942853290000  4.15183484460000
H -1.07336238040000  2.73828801220000  1.52748569120000
H -0.80318652950000  2.44451206800000  3.03299049070000
H  2.41429581260000  0.56977408860000  3.08583230290000
H  3.46828124850000  0.26735262570000  1.99624640320000
H -3.86566248080000  0.86989897330000  2.66285975150000
H -4.46557171950000  2.18917656420000  3.34029810790000
H  0.19938996100000  5.44670456500000  5.10216898430000
H -1.29253670430000  4.89611072180000  5.35718505580000
H  2.08608076960000  2.12713371340000  1.17234759680000
H  1.32117755150000  1.72496347920000 -0.09969625650000
H  0.03238815080000  1.51635086030000  6.81154195550000
H -0.98907987350000  0.39562088580000  6.48797008970000
H -1.40781948200000  2.01247290030000  4.96348185800000
H -2.82239338190000  1.88871423330000  4.24790975500000
H -3.65309516900000 -0.21975108500000  4.25541929880000
H -2.21766672950000 -0.81199286650000  3.94282240020000
H -4.36164110170000 -2.61388602640000  2.13618918460000
H -3.04500539030000 -2.21997764590000  2.99247741650000
81
Energy/monomer =  -0.17598  +-  0.00135301  eV
O  0.64695172660000  2.04832702760000 -0.19394182940000
O -0.10381980840000 -0.29964237340000 -0.60505266290000
O -5.52472637870000  3.68538531450000  4.19237662310000
O -5.15836956430000  2.69914036430000 -0.82602586910000
O  1.96486604210000  2.68592890490000  2.30449255870000
O  0.33429824580000  2.97742267810000  4.30071885810000
O -6.00151238440000  4.78524684570000  0.93612154160000
O -4.60076995080000  5.68235513410000  2.89305007500000
O -4.87576952520000 -0.09577303790000  0.75862599750000
O -4.16493939790000  0.35980103750000 -1.76943525670000
O -2.19268274260000 -0.68293061970000  0.93062821900000
O -7.05802583340000  1.24851371720000  0.31823889250000
O -1.12425581810000  2.03251930340000  2.17363388940000
O -7.10975482520000  2.77532592980000  2.29532637290000
O -4.07276613450000  5.12035177770000 -1.09763775390000
O -2.26745853220000  2.25828396140000 -0.32581828000000
O  0.65528552660000 -0.08985803150000  2.18676328800000
O  2.46392774460000  4.77937125980000  0.42226003690000
O -0.16078706200000  4.50783617580000  1.00315694550000
O -1.69353994620000  0.68917359730000 -2.64123004090000
O -4.12305081660000  2.31632954210000  2.08163823180000
O -2.76167767990000  4.35506544670000  1.26390625200000
O -0.72023276700000  3.06346200940000 -2.40423593670000
O -1.65716651360000  4.93521339470000  3.74423498150000
O -2.84484468090000  2.68970062150000  5.04659711860000
O -2.68273098050000  0.56670648990000  3.59399184760000
O -0.21601528710000  0.21697914250000  4.43251179740000
H  0.34292837360000  1.15353620360000 -0.51331956610000
H  0.34355501740000  2.66648747650000 -0.88916983270000
H  0.46115783480000  0.11918121340000  0.05682775980000
H -0.92906754650000 -0.43547583100000 -0.10486185170000
H -6.37226525770000  3.30806081800000  3.82192436290000
H -4.86550877860000  2.99952336820000  4.40840806910000
H -4.30781488460000  2.53906787280000 -0.27853899770000
H -5.14867739080000  3.49446459690000 -1.39184286090000
H  2.39121697130000  3.50636993500000  1.93678112850000
H  1.59233997890000  2.36193086980000  1.43669638470000
H -0.09316986200000  3.87553341200000  4.13969577800000
H  0.98178424470000  2.82286531350000  3.54636844800000
H -6.10958779910000  5.44788360090000  0.26494198990000
H -5.64077038250000  4.02699054580000  0.45411132690000
H -4.87943213290000  4.98235163350000  3.59861053160000
H -5.26382443020000  5.60444819040000  2.19503828760000
H -5.75415983180000  0.38177809540000  0.86121150090000
H -4.59995261940000  0.03214665570000 -0.20437272320000
H -4.71657827830000  1.12977007000000 -1.92434204030000
H -3.29698227890000  0.58828559730000 -2.09361250920000
H -2.09153258650000 -0.33060925340000  1.82433965970000
H -3.16294942790000 -0.65332719170000  0.79965717910000
H -7.50917156300000  0.69184406940000 -0.30111234060000
H -6.46440739390000  1.84387717200000 -0.22350842080000
H -0.59959858100000  2.13174359580000  3.01666027310000
H -0.46188871900000  1.44818366800000  1.70586087450000
H -7.03121252960000  3.55847601840000  1.69981126860000
H -7.34308853860000  2.04427217790000  1.70656037450000
H -3.72304151080000  4.65631218450000 -0.32006388840000
H -3.70893164910000  6.00244357890000 -1.00041015220000
H -1.69571203810000  2.45292806230000  0.46053610100000
H -2.28481207120000  1.24382633520000 -0.46409153560000
H  1.42564937530000  0.46210097440000  2.28500041600000
H  0.40341025090000 -0.11810546510000  3.09851051630000
H  1.71387737650000  5.35276026570000  0.70165223880000
H  2.11908632430000  4.46320963460000 -0.42438112820000
H -1.11887803250000  4.50005041940000  0.88806651790000
H  0.06530320430000  3.56216453930000  1.21837299150000
H -1.16976165660000  1.37681750350000 -3.05798185540000
H -1.03857101750000  0.10642873440000 -2.18909311770000
H -4.94507089450000  2.60243906800000  2.51952292030000
H -4.26730278790000  1.45154352340000  1.62010508710000
H -3.43406390280000  4.93101500180000  1.75135289240000
H -3.03506404610000  3.38012861290000  1.58574475800000
H -1.46967672320000  2.86115427910000 -1.82787081030000
H -0.67888362030000  4.04815383720000 -2.44479536770000
H -2.19137543350000  5.58706020430000  4.22169023250000
H -1.86614031660000  5.03733002190000  2.73220128650000
H -2.09620334520000  3.26058465460000  4.62652249950000
H -2.68683468990000  2.84138912640000  6.02005380730000
H -3.03954328340000  1.03271647870000  4.34095336890000
H -2.14770427360000  1.21831663800000  3.08358036900000
H  0.02777239410000  0.99942847680000  4.95362120290000
H -1.16424142400000 -0.00149021300000  4.50681596720000
81
Energy/monomer =  -0.179812  +-  0.0014883  eV
O  0.99162456280000 -0.99670104520000  1.14018003920000
O  1.00469223270000  1.39082828240000  0.32080654450000
O -2.93864037880000  4.66404291260000 -1.27625355590000
O -2.60485650370000  1.94320064440000 -1.83846382570000
O  0.39186983410000  1.36668803010000  4.62025360010000
O  0.35757869020000  2.79375561970000  2.37776369570000
O -0.73383177440000  4.48463794070000 -2.95169511280000
O -0.54543950290000  6.16856048680000  0.67178398820000
O -2.53168278760000 -0.57817280750000  1.92039625960000
O -4.63438565270000  3.58646346560000  0.29966519500000
O -0.51025167380000 -0.78704046550000  3.54107848780000
O -0.64478498390000  3.65479313100000 -0.09450184330000
O -2.13904314040000  4.42132006400000  2.54870245590000
O -5.26546044710000  3.48288854810000  2.87519530020000
O -2.28797618330000  2.00997714140000  1.29694304630000
O -4.30538435990000  0.98992740090000 -0.07341492350000
O -1.21519927890000 -0.22559542090000 -0.34196072830000
O -1.11123167460000  3.09538716190000  5.97342725590000
O -0.64681216880000  5.58216342880000  5.22077969830000
O  0.17875704290000  1.87526737880000 -2.03607412960000
O -3.13795373530000  7.08269478730000  0.11369016530000
O -3.01577581170000  6.96113191440000  4.52829029390000
O  0.45027257250000  5.58552175230000  2.90601209730000
O -3.36005951860000  4.26064466470000  4.92073470980000
O -4.74245561930000  0.91999397510000  2.63261884360000
O -4.16808878530000  6.01104732250000  2.31327350550000
O -2.44654947270000  1.55922358530000  4.07585804680000
H  0.11176131490000 -1.11535046300000  0.75091605840000
H  0.77903649570000 -0.89393384650000  2.10844926210000
H  1.24283624250000  1.26961845780000 -0.63441536580000
H  1.37837112350000  0.60879150070000  0.83608795880000
H -3.67856294390000  4.38942797220000 -0.52667872510000
H -2.22706358420000  4.65093386170000 -0.62984806700000
H -2.82306023710000  2.86820912070000 -1.57980020310000
H -3.16834735290000  1.41021608370000 -1.16731933110000
H  0.33863596900000  1.99481011880000  5.34402338080000
H  0.64035307360000  1.82653310970000  3.79385733920000
H -0.63865672050000  2.69190039650000  2.21867334690000
H  0.71259227910000  2.72631511520000  1.44847109690000
H -1.61131352190000  4.70170019400000 -2.64432839040000
H -0.32235709680000  5.29319939130000 -3.42998423020000
H -1.39496323550000  6.54813748820000  0.42065533260000
H -0.40796314180000  5.30715124710000  0.31674670130000
H -2.34793524670000 -0.29118808890000  0.96067096740000
H -1.77268300630000 -1.13320671560000  2.20982896650000
H -5.02625520590000  3.74940582930000  1.22003529740000
H -4.91171532350000  2.68646038060000  0.12216952440000
H -1.46060651950000 -0.57079432140000  3.81759791190000
H -0.02297231470000 -0.08203881790000  3.94426283380000
H  0.12601003870000  3.28699861580000 -0.64742013010000
H -1.11820385730000  2.86284079050000  0.25565104750000
H -1.34842819280000  4.93351945800000  2.77988224650000
H -2.48707133340000  4.14376722900000  3.47249693080000
H -5.06464095930000  3.63672060270000  3.84036737360000
H -5.25729291200000  2.47005269600000  2.88262759270000
H -2.64993668450000  2.77463805080000  1.83434541250000
H -2.00186826740000  1.42174324250000  1.99680485940000
H -3.66224504970000  1.66448786900000  0.37125163370000
H -4.78109728100000  0.65795049420000  0.65941032420000
H -0.57821759620000  0.45676655720000 -0.52441696390000
H -1.62084527830000 -0.31895427960000 -1.19732773850000
H -0.98666857970000  2.99628485220000  6.90873796270000
H -0.75416290980000  3.99150766100000  5.68559027400000
H -1.52501880650000  5.96026217040000  5.10891391980000
H -0.21059904290000  5.66183044630000  4.30395879540000
H -0.77534517510000  1.83870266280000 -1.81357387780000
H  0.22366550210000  2.65287044860000 -2.67160833960000
H -3.87132924170000  6.99271097790000  0.75817016900000
H -3.26604053450000  6.33506303380000 -0.49679480200000
H -3.34668115020000  6.83914740690000  3.57779836450000
H -3.73693314590000  7.40282100780000  5.01827830110000
H  0.68180809150000  4.65361851870000  2.83024587970000
H  0.18101381760000  6.03655983680000  2.05385542340000
H -2.65845602570000  3.85326311740000  5.38181635450000
H -3.28143255440000  5.26417705730000  4.97222855000000
H -4.20517177850000  1.11885683260000  3.45254572470000
H -4.10999174520000  0.26025807110000  2.28193920160000
H -3.47256421230000  5.36289147250000  2.05996676010000
H -4.96023999240000  5.45202480640000  2.54948190550000
H -1.54341680120000  1.51671635260000  4.46561284380000
H -2.69135041980000  2.43542472940000  4.32184154800000
81
Energy/monomer =  -0.101974  +-  0.00153433  eV
O  0.18676041910000 -0.06140034230000 -1.40795272350000
O  1.21252435710000 -1.11806860060000  0.47705750670000
O  4.14207560830000  5.54044824760000 -0.84151407160000
O  1.37892108540000  1.80508135260000  4.66851045730000
O -1.22656920020000  1.64432774560000  3.61609997070000
O  1.86875617520000  4.54583780780000  4.20156704870000
O  1.88241148490000  0.65737168090000 -3.38224310610000
O  0.44833376120000  2.01060430620000  0.90149919340000
O -2.18737402740000  0.33534921190000  0.00152702320000
O  5.22164335090000  1.57496366820000  2.12640611540000
O  3.71889656570000 -0.81155344860000  1.26110059260000
O  2.89216640520000  5.16659020610000  1.81320388240000
O  1.03861137740000  6.06416832170000 -0.10952957140000
O -0.60530438570000 -0.37586698650000  2.19324254780000
O  4.31249604470000  3.28596030770000  0.17648043380000
O -2.30273430220000  2.85830753750000  1.26253509400000
O  0.23179572350000  2.70576145770000 -1.73270918820000
O -0.97127113710000  4.78691121830000 -0.34556191110000
O  2.68065145040000  1.13930482790000 -0.10112363660000
O  1.02360840420000  3.42795751320000 -3.99703674380000
O  2.13833411220000  5.05433437270000 -2.48162759540000
O -0.16218214640000  4.22005066740000  1.90647502290000
O  2.84392866140000  2.38730371360000  2.41922927760000
O  1.96582323580000  3.76497165830000 -0.13774370720000
O  3.03413031810000  7.21050648840000  0.65372973670000
O  1.80622652210000 -0.20536275280000  3.17430479670000
O  3.35440580510000  2.48606179980000 -2.42165223950000
H  0.35476912350000 -0.88623090100000 -1.01606474350000
H  0.69359867700000 -0.00475428140000 -2.25882100280000
H  1.18612855670000 -0.21464452160000  0.13158517420000
H  2.13685118650000 -1.42703988950000  0.69445258320000
H  3.55217775810000  5.48945694560000 -1.61442689100000
H  3.92429462960000  6.32021580080000 -0.33301958240000
H  1.63276036570000  1.04049165140000  4.13873756840000
H  0.48856692650000  2.01845082030000  4.45494212320000
H -2.20061546130000  1.83339505990000  3.54194865600000
H -1.02058122810000  0.74104075300000  3.17785660450000
H  2.30901207640000  5.14063688450000  4.82927449650000
H  1.77626265470000  3.67833574250000  4.67204291260000
H  2.24982410680000  0.18149725530000 -4.13166304050000
H  2.56118078860000  1.37753352940000 -3.16024258370000
H -0.11328294990000  1.17936351990000  1.20409826030000
H  0.04224183190000  2.76123256850000  1.41389844500000
H -2.33353929520000  1.23743674420000  0.28954846590000
H -1.84007952430000  0.26497710570000 -0.87047095030000
H  5.44001031250000  1.05806938740000  2.90786256010000
H  4.24687522380000  1.63724848990000  2.15331072900000
H  4.51677089820000 -0.49938592330000  1.71983947440000
H  3.59655931870000 -0.05952488460000  0.65970730420000
H  3.11704488970000  4.21513804290000  1.40513042860000
H  2.68768638080000  4.85905556100000  2.73738009770000
H  1.58433151920000  6.01502004920000 -1.01589584200000
H  1.31574995090000  6.85601088170000  0.36114528160000
H -1.41863105700000 -0.35187885300000  1.64261244850000
H -0.06409789450000 -1.07095623530000  1.69864132620000
H  4.53546950870000  4.28175105020000  0.24416529870000
H  4.78047161470000  2.73522925710000  0.84757694720000
H -1.79084729850000  3.12483362400000  2.06723409710000
H -2.05126174850000  3.46702417920000  0.52314929240000
H  0.84368233740000  2.91856297150000 -0.96656007910000
H  0.21356871890000  1.70801596280000 -1.63607247530000
H -0.50517505740000  5.62118788910000 -0.39355373920000
H -0.67591125140000  4.19290140920000 -1.05913284560000
H  1.86260963850000  1.71765577870000  0.10619910170000
H  2.99812031650000  1.52583738140000 -0.96612328360000
H  0.77831321300000  3.11940897810000 -3.12294771040000
H  0.98738069610000  2.55781172940000 -4.47143068950000
H  1.59756071110000  4.64095804430000 -3.22737341770000
H  1.86083029300000  4.50872773850000 -1.73110556620000
H -0.12397463460000  4.81377794190000  1.08822020800000
H  0.61128145940000  4.51312544480000  2.49999998330000
H  2.21044692430000  1.96482720660000  1.83472071450000
H  2.48122268920000  2.34095898910000  3.32501625390000
H  1.88363345250000  4.61452946070000  0.31134032140000
H  2.83730966770000  3.40918767720000 -0.04344561570000
H  2.92830449910000  6.39601688850000  1.20850194300000
H  3.43559321930000  7.87133812580000  1.19459803300000
H  0.84827449790000 -0.22881674140000  3.02303142260000
H  2.26624290160000 -0.59208614420000  2.47246230230000
H  2.82880568120000  3.19973645090000 -2.85253552920000
H  3.82212582340000  2.87461659020000 -1.66221112200000
81
Energy/monomer =  -0.136301  +-  0.00128802  eV
O -0.62180667720000  0.88380494310000  0.40521984150000
O -0.53661914820000 -1.31323971680000  2.08081028220000
O -0.31787923770000  6.13429085890000  1.00478724020000
O  0.74565214850000  1.94807971810000  6.39138937770000
O -2.28571014420000  0.65580503570000  2.75279703090000
O -0.21555677350000  4.52406383100000  6.33634601250000
O  1.81932303200000  1.55954374850000 -0.21284658320000
O -0.03887226870000  3.48544475850000  1.25478057000000
O -2.21168183340000  4.46986662550000  2.99728110320000
O  2.25354922680000  2.96445331130000  4.59916668270000
O  3.39632412530000  1.26588700140000  3.20783814870000
O  4.16520603460000  4.56824890900000  5.24343509730000
O  1.99964898440000  5.74554742330000  5.41528592600000
O -2.62914052370000  2.60402545150000  1.31660321590000
O  3.76077730460000  2.67940804470000  1.04291850040000
O -1.41717961470000  1.36896930500000  5.07677503570000
O  0.02992911540000  3.05674960320000 -1.29720758150000
O -2.62403108340000  3.08522376340000 -1.17065339860000
O  2.40346233660000  4.98728015130000  1.79785194690000
O -0.92089576020000  6.59658563350000  4.90482905800000
O  1.89156181230000  4.76363476310000 -0.78880744240000
O -2.42339816610000  3.66927212590000  5.34946036990000
O  0.31385257000000  4.30749699900000  3.67309177250000
O -2.03311911970000  7.04494948880000  2.72174648950000
O  1.20607016340000  6.75722782070000  3.18922796960000
O  0.38829090770000  1.51271215530000  3.03023647150000
O  1.94750585920000 -0.35391065880000  1.66883125630000
H -0.91683890890000 -0.03652386490000  0.50920285360000
H -1.12887286790000  1.51167478570000  0.91084985610000
H -0.43681209390000 -2.26025159310000  2.13093525220000
H  0.39604101540000 -0.97589059730000  1.77883979790000
H -1.23099395930000  6.39892485590000  1.25622201850000
H  0.20182457290000  6.44728420660000  1.77726792290000
H  1.13640966870000  1.41066730770000  7.07070876470000
H  1.53274260920000  2.25313725630000  5.80260151390000
H -2.02286009830000  0.74772153690000  3.70635516030000
H -1.84114296260000 -0.19692220610000  2.37426525480000
H  0.04749957110000  4.49538877400000  5.38947891980000
H -0.03660523130000  3.60305862190000  6.73468177820000
H  1.58650505840000  2.15859933990000 -0.93371270130000
H  0.95072211730000  1.21781850920000  0.15136737140000
H -1.04381867640000  3.58140145920000  1.20029162230000
H  0.31834156690000  4.47471324590000  0.97007515960000
H -2.28593406230000  5.43037703340000  2.83226653170000
H -1.36192358760000  4.37679170450000  3.51887811420000
H  2.74890903020000  2.24996627710000  4.09936080170000
H  1.44347640650000  3.11287126470000  4.00278437350000
H  3.66104625190000  1.83649706640000  2.35206144670000
H  2.88963086460000  0.51349534880000  2.87361826120000
H  4.96912763510000  4.00222556920000  5.27010467120000
H  3.42312203600000  4.07236423360000  4.78998377010000
H  1.53255472040000  4.90336700550000  5.72956977340000
H  2.92422272400000  5.40761624680000  5.50674904130000
H -2.88949780040000  3.37594920170000  1.86038317300000
H -2.65720978510000  1.87786379520000  1.94700311290000
H  2.89458133570000  2.40879717140000  0.55698681780000
H  4.48988953260000  2.70016376420000  0.36852140090000
H -1.96112027380000  2.19757532770000  5.16496253500000
H -0.53246326830000  1.52245735690000  5.49208452250000
H -0.32804027190000  2.57523732710000 -0.53161070900000
H -0.73212656790000  3.28414474630000 -1.83370508740000
H -2.72564924370000  2.59973514430000 -0.32916226970000
H -3.52391355000000  2.99794904880000 -1.55062541680000
H  2.26817445290000  5.11096567220000  0.84123872590000
H  3.04612692870000  4.19694719560000  1.77000070950000
H -0.79755801850000  6.05231083600000  5.69315131910000
H  0.00505824460000  6.72162300980000  4.54165195050000
H  1.52701257840000  5.61553574620000 -1.10047699650000
H  1.14129114190000  4.16809101760000 -1.02403070400000
H -1.65435414320000  4.13836529630000  5.81572056530000
H -2.55598569470000  4.17761130310000  4.54320880480000
H  1.10324267620000  4.90638504690000  3.44622854290000
H  0.23538604830000  3.95414205620000  2.74602772810000
H -1.99412280650000  7.99690496800000  2.69617402230000
H -1.67468127650000  6.81467096520000  3.63900289590000
H  1.72932391280000  6.78583213160000  4.03811753080000
H  1.96939818310000  6.38881774320000  2.60695869360000
H  0.12041827670000  2.27451250400000  2.45076210300000
H -0.43317298460000  1.34292601440000  3.54359047120000
H  2.48293946940000 -0.04682718900000  0.90580755440000
H  1.47209826420000  0.43098360020000  2.09595164690000
81
Energy/monomer =  -0.167187  +-  0.00145234  eV
O -1.82910634970000 -0.52343349330000 -0.19229420530000
O  0.10942683480000 -2.21326399090000  0.23911794010000
O -0.77233290320000  4.28399642480000  1.69603488440000
O  1.21879590840000 -1.47396884550000  5.23653451290000
O  0.13869530450000 -2.49689211700000  2.89378705460000
O  4.36691802280000  1.76610251380000  4.03554088960000
O  1.61287328840000 -0.22735704650000 -0.17701703210000
O  1.25618765770000  2.22092774180000 -0.92023736130000
O  1.32159878330000  1.29307600670000  3.81654492890000
O  3.39285426440000 -0.17463208470000  5.58454055010000
O  3.34158565970000  0.91746132470000  1.70300475390000
O  4.33106282320000  3.60590405080000  2.18213318530000
O  2.87713543990000  5.67223004780000  1.70892850000000
O -2.27001261210000 -2.11239972620000  3.62657281800000
O  3.44781104230000  3.29012823230000 -0.20924780620000
O  3.08155905260000  3.07596156370000  5.81012183660000
O -2.69619699600000  0.11777797720000  2.53116025210000
O -1.29120997850000  2.04830607010000  3.42447300540000
O  0.99072063590000  4.97073104200000 -0.11233737920000
O  1.83767617980000  4.42495729950000  3.81275526540000
O -1.00618471320000  1.88744677700000  0.54346282270000
O -1.14194354190000 -0.28035985390000  5.02473834430000
O  1.35714065590000  2.95316019740000  1.71497982470000
O  0.54146262810000  2.36262829290000  5.97637895620000
O -0.61979465970000  4.37957130860000  4.37400366280000
O  0.15215398930000  0.04508908490000  1.98974677770000
O  2.58658269330000 -1.25924063390000  3.00484492400000
H -1.39116454730000  0.33478161960000 -0.03095954140000
H -2.77967953450000 -0.27419352690000 -0.32477786200000
H  0.07736691330000 -2.81639295900000  1.01837262930000
H -0.72602783490000 -1.59842115980000  0.22880246860000
H -0.00242944680000  3.68356918680000  1.80097283760000
H -1.05843802350000  4.52376693950000  2.57077746540000
H  0.29779340930000 -1.17935195810000  5.37565920900000
H  1.89453746100000 -0.96567279840000  5.72717045200000
H -0.80519721390000 -2.50281626630000  3.15119265830000
H  0.51353675600000 -2.46629536340000  3.81957583720000
H  4.74489649530000  2.49523814600000  3.48646873990000
H  3.84246803670000  2.19025136300000  4.75792351600000
H  1.23339565080000 -1.17018429700000 -0.05529388330000
H  2.46270252270000  0.06490543580000  0.29834170440000
H  1.31406891880000  1.21015196670000 -1.04854141950000
H  0.45955248100000  2.32106681840000 -0.31635775520000
H  2.25706665840000  1.01125050760000  3.86431325960000
H  0.87870131060000  0.45714131310000  3.37633148770000
H  3.64550515320000  0.35247407990000  4.79225839280000
H  3.87210454230000  0.32473439810000  6.24021015070000
H  3.33384034160000  0.05617894800000  2.19955448350000
H  3.87129629610000  1.55664262440000  2.25476677870000
H  3.91924680310000  3.22564373330000  1.37661443000000
H  4.07944209500000  4.56732621290000  2.11974098490000
H  2.16794514340000  5.38886760840000  1.08625479630000
H  3.14546675810000  6.59532831960000  1.40069661880000
H -2.67582029090000 -1.40489856690000  2.97425591740000
H -2.95121830140000 -2.76053336940000  3.86909827550000
H  2.63558794170000  2.78269651470000 -0.56364075950000
H  3.34486307670000  4.24522647950000 -0.43522411260000
H  2.18623017720000  2.95580053600000  6.18406112480000
H  2.89612635480000  3.49872064250000  4.95566503330000
H -2.14912262430000  0.85765310330000  2.88643515930000
H -2.55121199650000  0.16648341100000  1.55276194500000
H -1.35735935960000  3.03463826380000  3.62166206640000
H -0.32640359150000  1.86928844280000  3.32059389390000
H  0.85767220460000  4.09920581130000 -0.50575974560000
H  0.19037344800000  5.14274892780000  0.43949466580000
H  1.63011176580000  3.71505683000000  3.13594688400000
H  2.50845104890000  4.99951974780000  3.42886043290000
H -1.24737509380000  2.70780225560000  0.90077608290000
H -0.68751188590000  1.44907300520000  1.34388379650000
H -1.88256720750000 -0.86519350420000  4.63663621070000
H -1.33925007720000  0.58038061220000  4.64596151400000
H  1.85210316590000  3.19745166450000  0.86545611110000
H  1.83512912240000  2.06609108300000  2.00255096560000
H  0.94914378310000  2.04677353430000  5.15953220260000
H  0.34746091070000  1.51804981330000  6.42827179760000
H  0.34651835210000  4.63964226780000  4.38584376100000
H -0.64687623900000  3.91291547010000  5.22302898130000
H  0.78823837670000  0.10959684070000  1.25839539710000
H  0.02774363530000 -0.91938836860000  2.13597857120000
H  2.35895493260000 -1.43171359720000  3.93752649770000
H  1.76209946580000 -1.36821917980000  2.51907180990000
81
Energy/monomer =  -0.147039  +-  0.00157232  eV
O  0.71310247000000 -1.25344665070000  0.95923404910000
O  0.11890000890000  1.59089918360000  1.53313383060000
O  2.40611780340000  3.01407569790000  1.37989823540000
O -3.37779442050000 -1.18003764760000  5.49830928410000
O -3.43113518550000  0.56248812230000  3.64343621120000
O  0.14483165650000 -1.73187158730000  5.91440772580000
O -3.09668928780000  2.75898200730000  4.97669565330000
O -2.27328169100000  5.31774938700000  3.60394886210000
O -1.27894544100000  0.41404698480000  5.45352928750000
O -1.64482384620000 -2.90792219430000  4.31560530150000
O  0.97494087220000 -2.71440516460000  3.46605960140000
O -0.91718561060000  3.81898433160000  1.20272885970000
O  1.00591566010000  4.79658101710000  2.72779742200000
O -2.53153265380000  2.14235752600000  7.33460372300000
O  3.19505788160000  0.97235272680000  3.21199979390000
O  0.08119605270000 -1.32248522270000  8.37345077910000
O -1.53338049030000 -1.00198098070000  2.42653342560000
O -0.11612768990000  3.01704568760000  7.16128450470000
O -3.02994500140000  2.86715101120000  2.33493541910000
O  2.88339931490000 -0.79657606130000  5.06850838370000
O -0.33050052800000  4.67776647610000  5.22162865000000
O -2.40763816490000 -0.44150031260000  7.72671838330000
O  0.66783064790000 -0.13191525640000  3.64907666740000
O  1.24483350580000  0.78435609110000  7.05485792840000
O  1.67314532930000  2.29866886360000  4.91308899470000
O -0.62519354300000  2.31753729650000  3.92124208820000
O  2.69948086450000  0.58254082000000  0.24623752470000
H -0.28297860440000 -1.32311243000000  1.17619211090000
H  1.10144335520000 -2.01285488080000  1.44491736280000
H  0.45037032110000  0.62822414500000  1.26428111780000
H -0.15111253570000  1.58932829440000  2.47521633020000
H  1.49832727200000  2.66371221200000  1.51755832280000
H  2.70049748680000  2.46477196070000  0.57771703390000
H -3.07376790720000 -0.96683511300000  6.40609525700000
H -2.96228276020000 -2.08037570050000  5.36840385260000
H -3.87408769780000 -0.01160205090000  4.35057420610000
H -2.92714115690000 -0.07847301950000  3.05784635560000
H  0.83698394070000 -1.99599873390000  5.25779728660000
H -0.11623725500000 -0.76051717450000  5.77239185830000
H -3.57308594690000  2.07500711410000  4.41963979640000
H -3.12248692370000  3.57039233980000  4.41222418850000
H -2.26159573700000  4.81891542540000  2.75469492330000
H -2.96149211700000  6.01254082010000  3.46372822990000
H -1.60903534340000  0.61391537360000  6.34751841950000
H -2.10670036940000  0.20195468430000  4.95263440460000
H -1.05689053160000 -2.26859788590000  4.91037521550000
H -1.04290431240000 -3.43026543020000  3.75190970360000
H  1.90645120700000 -2.92821848510000  3.61970285210000
H  0.80559035160000 -1.75749008960000  3.67865177380000
H -0.54488339130000  2.88636119180000  1.19677508430000
H -0.19194021500000  4.42468841320000  0.88979834700000
H  1.75309319580000  4.28770484450000  2.35372677610000
H  0.22578195590000  4.37559517590000  2.30665501900000
H -2.56368201970000  2.15613705480000  6.35173536920000
H -3.08869883490000  2.90968717980000  7.65677359150000
H  3.32026395990000  1.19183318560000  2.32168728570000
H  2.78612805020000  1.79086415540000  3.61343817810000
H  0.07544201900000 -2.08801888700000  8.93998074180000
H  0.44338304200000 -1.57776158420000  7.53880028590000
H -1.71530096320000 -1.82571213150000  2.96575157590000
H -0.85681293870000 -0.43982314510000  2.86546605910000
H -1.06191895200000  2.81757157210000  7.45803546470000
H -0.10680638670000  3.73749530720000  6.49702654260000
H -2.15088201420000  3.01560368710000  1.87193887230000
H -2.99176029660000  1.97072415420000  2.59350205040000
H  2.37445592170000 -0.18455903030000  5.68860503570000
H  3.43240505160000 -0.15452818480000  4.53865407290000
H -1.07157551470000  5.11144774210000  4.71493867680000
H  0.46090113550000  4.96328356350000  4.75475261710000
H -2.51877782680000  0.47470629860000  8.00797902550000
H -1.49526279420000 -0.77785402920000  8.01328520830000
H  1.66122394230000 -0.04613432010000  3.44616749500000
H  0.54830064890000  0.76233652520000  4.10086635790000
H  1.20744131970000  0.15238772530000  7.85373976120000
H  0.68403453000000  1.54943160990000  7.36773625510000
H  1.79751577500000  1.89118463600000  5.77148640170000
H  0.78711663070000  2.68125007610000  4.83744790460000
H -0.81938317780000  3.10723089430000  4.48162440330000
H -1.39445317370000  1.73380322510000  4.24295942910000
H  3.48757732130000  0.20292850450000 -0.10860372160000
H  2.13065887190000 -0.18087231900000  0.26345071710000
81
Energy/monomer =  -0.169748  +-  0.00132197  eV
O -0.05810880750000  1.48550299230000  1.13855454830000
O -0.67853994940000 -1.20485728770000  0.74319764080000
O -0.75839067510000  2.24146599380000  3.74327983280000
O -3.89492929540000 -1.89707263350000  2.46934231900000
O -4.89414061220000  1.45396195700000  0.62742330480000
O -1.35556819950000 -3.13661706320000  2.37998691010000
O -4.33357590770000 -0.42112606870000  4.68682294020000
O -1.73011013140000  3.15772280310000  6.26402242520000
O -2.08272642030000  0.26283664710000  2.65416458340000
O -0.92805348720000 -2.47197035580000  4.92233484860000
O  3.45671138370000 -1.67026039120000  3.95500133590000
O -2.53312028620000  2.59508520470000  1.25867666260000
O -2.97749668200000  3.59962675860000  4.07771426040000
O -1.70955428840000  1.58536710900000  8.58139616890000
O -0.22511555830000 -0.90612084450000  6.72877625740000
O  1.47686521790000 -3.19119799360000  3.42635674900000
O -3.21212879990000 -0.55864449300000  0.44154021370000
O  0.55900657400000  1.52680183800000  6.55283175890000
O -4.61811690440000  1.69037510470000  3.26482885360000
O  2.47895420730000  0.19964758570000  1.89850082630000
O -2.47164921720000 -0.79687913180000  8.49551703170000
O -3.26115541190000 -2.12317588340000  6.45259757890000
O  0.30623057550000 -0.68615012320000  3.33621163350000
O  2.24423243310000  0.76919441280000  4.78521975730000
O  1.77022020770000  2.49270460350000  2.64124352610000
O -2.06616293670000  0.64304889280000  5.62511106470000
O  1.69514236460000 -2.20915298920000  0.82366321950000
H -0.72572538540000  2.19413727910000  1.20121106790000
H  0.81114688590000  1.81146785410000  1.19062272420000
H  0.06709401850000 -1.75435815410000  1.07965914340000
H -0.39391217510000 -0.24080294140000  0.68048598020000
H  0.20012415940000  2.44709543170000  3.42116406920000
H -1.15746016090000  1.71939524640000  3.02684257870000
H -3.18331396080000 -2.55317801880000  2.72939575080000
H -4.43253169150000 -1.71397706210000  3.26177207480000
H -5.75684977230000  1.19147393440000  0.31085836220000
H -4.29792343050000  0.70125805140000  0.34267383710000
H -1.11701255710000 -2.76061374370000  3.22797202120000
H -1.39825312750000 -2.35813653890000  1.74388200890000
H -3.48016930760000  0.01260308550000  5.03410664120000
H -4.66146012020000  0.29398271540000  4.10196873580000
H -1.99013882480000  2.22041800370000  6.40951113150000
H -2.48801971320000  3.67516177150000  5.72601873890000
H -2.11940974110000  0.04379463230000  1.73649284140000
H -2.97356723600000  0.00098476810000  3.01849174240000
H -0.30632179240000 -2.15580088240000  5.68153400360000
H -1.81076451790000 -2.42583157220000  5.38320658340000
H  4.19998136310000 -2.07786095710000  3.53319754060000
H  2.68741412550000 -2.27242297630000  3.71029060510000
H -3.40854732130000  2.51144497200000  0.80537097370000
H -2.68335378140000  1.93954007580000  2.03454776470000
H -2.24410172380000  3.02184861750000  4.33836129470000
H -2.70668168830000  4.20344705460000  3.38691745660000
H -0.77701479510000  1.87931380960000  8.41995814520000
H -2.23276463160000  2.28449506410000  8.10372135610000
H -0.86216227710000 -1.06925099760000  7.50083823590000
H  0.01904001930000  0.06085055660000  6.72916391270000
H  0.65580808450000 -3.67650350350000  3.62392172500000
H  1.41076997910000 -3.03257702590000  2.45994712290000
H -3.54809659310000 -1.03279079470000  1.25488962090000
H -2.49857759120000 -1.18509624830000  0.08453220890000
H -0.02315865720000  2.27366129520000  6.30143958740000
H  1.34533208020000  1.49781496240000  6.03730066540000
H -4.83916955760000  1.66981787290000  2.30126640030000
H -4.11717370720000  2.47457620120000  3.50173870450000
H  1.65051517850000  0.01582446110000  2.31542289380000
H  3.01345488300000 -0.36364312070000  2.46891368740000
H -3.13561404850000 -0.98636223820000  9.18003666740000
H -2.11068503940000  0.15781182680000  8.69016644710000
H -2.86345704920000 -1.59689908150000  7.18192961820000
H -3.77655085990000 -1.38281830410000  5.96260461240000
H -0.50499304020000 -0.24426033850000  2.95962038060000
H  0.14030723130000 -1.48439346600000  3.84097923560000
H  2.94837243190000  0.05581123030000  4.79659961190000
H  1.36235146930000  0.49409913660000  4.45587536840000
H  2.22544939960000  1.71652985730000  2.22065590730000
H  2.13971197600000  2.44567339940000  3.58592879460000
H -1.52524114770000 -0.09140261530000  5.97553221050000
H -1.50460312700000  1.18781705490000  5.00373969820000
H  2.13949521830000 -1.36074776330000  0.81612524780000
H  1.27309964860000 -2.17412999440000 -0.04156214960000
81
Energy/monomer =  -0.145844  +-  0.00167791  eV
O  0.58350632470000 -0.24562132600000 -0.55469483260000
O -0.58156431200000 -1.89088313630000  0.97696106910000
O -1.38745922400000  3.60363394700000  1.38410217720000
O -2.69225543260000 -0.79411354980000  6.36588288320000
O -2.59296222290000 -2.97052587110000  2.31459325720000
O  0.48002053910000 -1.45349692110000  3.30088588170000
O -4.34691582790000  0.76963820970000  4.97844695560000
O -3.16115379910000  2.07813892750000  2.18276149820000
O -2.08778584590000 -0.19425329440000  3.88250356030000
O -1.51306755650000  1.49022488210000  6.74576235650000
O  2.44282473140000  1.66515677520000  5.80110141370000
O -1.30914578850000  1.31110701170000  0.24790398670000
O -2.94428086450000 -0.43896049230000  1.52264691390000
O -5.11577587180000  3.01796053880000  3.41020384390000
O  0.64782320410000  3.12219662300000  6.55411513970000
O  0.32673059020000  0.35728023180000  5.04878966170000
O -1.63742379460000 -2.70419429280000  4.62247460690000
O -1.10738713230000  5.45237615910000  3.07900034540000
O -5.40369031670000  0.39849882150000  2.57909936680000
O  2.50496842450000  1.67678637810000  3.13439952770000
O -3.09106524760000  4.54558567970000  4.41115731110000
O -3.63735526700000  2.78919394700000  6.48154933130000
O -0.16305904780000  1.24764353460000  2.43084156220000
O  0.40837040470000  3.58454658910000  3.86158224260000
O  1.45332302990000  2.90105299030000  0.86231887380000
O -1.76019730840000  2.49168139860000  4.19043232640000
O  2.24827402740000 -0.50607531150000  1.48003195450000
H -0.29585199060000  0.16016091770000 -0.41112628100000
H  0.70785175010000 -0.48439197810000 -1.48148074720000
H -0.32957999370000 -1.62553111400000  1.92767369210000
H -0.10811245640000 -1.31119389390000  0.30376175890000
H -0.52019050140000  3.17310653590000  1.48208982780000
H -1.49544046410000  4.31395489210000  2.02387453600000
H -3.60043879380000 -0.47618159280000  6.25402422830000
H -2.33587670760000 -0.72830558770000  5.44334900960000
H -3.13899275640000 -2.23492528350000  1.89951218820000
H -1.79001830240000 -3.06802116110000  1.69248974080000
H  0.01066482230000 -2.18574725690000  3.85577162530000
H  0.61128558680000 -0.79451021440000  4.00244858770000
H -5.00226988070000  0.47595170520000  4.26206420430000
H -3.49024035690000  0.48476879130000  4.58804916740000
H -2.63979271790000  2.81135746060000  1.77367566870000
H -3.91076424050000  2.52794610660000  2.74284543270000
H -2.53014694030000 -0.02341714970000  2.99580690500000
H -1.84000814190000 -1.15716340660000  3.88374098250000
H -2.22000858420000  2.21581571920000  6.86025237670000
H -1.94578724640000  0.68927194790000  6.96743753290000
H  2.12412551530000  2.21679039830000  6.55377330740000
H  3.26428627390000  1.28134316610000  6.05460483520000
H -0.87755996820000  1.27291557820000  1.16016593100000
H -1.67748626420000  2.19983456180000  0.26371642550000
H -2.82552339340000  0.46058507740000  1.13007150090000
H -2.29778811060000 -1.03012996100000  1.07045035090000
H -4.75113622230000  3.87961014900000  3.67871144920000
H -5.31861757500000  2.48895285470000  4.21432591340000
H -0.03175469010000  2.40038026890000  6.63802810490000
H  0.58794751450000  3.48692282180000  5.64442578450000
H -0.40167168950000  0.67397230010000  5.67910009520000
H  1.06159710650000  0.91511713730000  5.37499894760000
H -1.92311888500000 -2.68378679170000  5.60712065810000
H -2.16197870380000 -3.26379535410000  4.01449675590000
H -1.03530383120000  6.21699348260000  3.62953953960000
H -0.28333547280000  4.97576923540000  3.37584482270000
H -4.59036739760000  0.20010044740000  2.15612256880000
H -5.42286898920000  1.39832072170000  2.56511428620000
H  2.60418087350000  1.56966245590000  4.16009664010000
H  2.67505482620000  0.70420921680000  2.76993685810000
H -2.32359933030000  3.82318489760000  4.46665306140000
H -2.76836577900000  5.31245674010000  3.89452623830000
H -4.03885556870000  2.00113721050000  6.10356549570000
H -3.56542186220000  3.48509013740000  5.77850377430000
H  0.79137893630000  1.27935732730000  2.29291379690000
H -0.30302603910000  0.86890160950000  3.39320317780000
H  1.08066419180000  3.22422872520000  3.26289061040000
H -0.41589334660000  3.02687925610000  3.80341815110000
H  2.14921490290000  2.50968484050000  1.37815068800000
H  1.26825873200000  2.26818367260000  0.15448820780000
H -2.18537651790000  2.02284464730000  3.43896384630000
H -1.76101725210000  1.90790402800000  5.01527602360000
H  1.63797064230000 -1.13072337660000  1.93078003500000
H  1.81237984230000 -0.34078589870000  0.56439555560000
81
Energy/monomer =  -0.0425555  +-  0.00138043  eV
O  1.29236501910000  0.58388548580000 -0.40241910420000
O -0.81789559250000 -0.35225963100000  1.25163195090000
O -2.00969759920000  3.94941946310000  0.64477329630000
O -5.10185924380000  1.58179786060000  0.13771446840000
O  0.42854895660000 -0.97573003820000  3.86643280540000
O  2.09091284210000 -0.81587852960000  1.77280620900000
O -2.82544680140000 -1.83152027950000  2.90885205030000
O -0.52389997510000  2.51697305560000 -1.59555879200000
O -2.26808848360000  1.36285369350000 -0.05674997850000
O -3.66933255650000 -0.07829607340000  1.44330381330000
O  1.53095677870000  2.99607885240000  2.99134724700000
O -1.25941045190000 -0.49058233460000 -1.51512623680000
O  1.19904632150000 -2.38427120590000 -0.08744445920000
O -1.24762748780000 -2.97302695830000 -0.07092048840000
O -3.58866052680000  2.62408543210000  2.23217439280000
O  1.01362413330000  3.90507422010000 -0.04260968020000
O -2.24047571120000  0.62064535090000  3.47898064150000
O -4.32573281020000  0.18634209470000 -1.79594937680000
O -0.04789843300000 -2.98765045160000  2.46072910140000
O -0.04515156670000  1.57522376570000  4.53770455780000
O -2.44423852570000  1.55746510340000 -3.10356101000000
O -3.51051717270000 -1.76908515120000 -0.39482296280000
O -0.55030494100000  2.01102088260000  1.89228452800000
O -1.49831902970000  3.72944828350000  3.67058786790000
O  0.12079046360000  4.92756292300000  2.08760290930000
O -3.59399341270000  3.20448106410000 -1.32102687270000
O  2.70279396720000  2.21991374540000  0.84000484730000
H  0.86696093580000 -0.18429588930000 -0.85093638500000
H  0.87689526750000  1.35986747940000 -0.76004273000000
H -1.68779687100000 -0.25911530830000  1.66674818310000
H -1.00872826230000 -1.10165189150000  0.59081767920000
H -1.62183388820000  3.11184874470000  0.94885846000000
H -1.43722883290000  4.64042210490000  0.99580323220000
H -4.49718130510000  2.29098530570000 -0.20680529090000
H -4.69550003740000  0.91530708760000 -0.51554944540000
H  0.38740531950000 -0.23045525530000  4.51752799410000
H -0.02025537530000 -0.60087497880000  3.07186602700000
H  1.45648852470000 -0.38512570300000  1.16854654470000
H  1.82103455110000 -0.71356316120000  2.69998907040000
H -2.26239797400000 -2.64805426410000  2.66885051720000
H -2.30024962160000 -1.20330181640000  3.44989084390000
H -1.22515378870000  2.17375622760000 -1.02771226440000
H -0.06306885390000  3.16802789540000 -0.98783483610000
H -1.99507618230000  0.56530944580000 -0.46758035830000
H -2.97599864590000  1.05877103130000  0.47831502510000
H -4.27466584460000  0.65514128220000  1.66732649300000
H -3.84503823220000 -0.60892885960000  2.24083167060000
H  2.20390872810000  2.55756408680000  2.47510085570000
H  0.72190175150000  2.68635609790000  2.52469235400000
H -1.38632480300000  0.03437349300000 -2.31438624750000
H -1.96536523170000 -1.12021701220000 -1.51585318890000
H  2.00043239920000 -2.65184381510000 -0.52895851930000
H  1.48431988060000 -1.97122196590000  0.90342661550000
H -0.68937697880000 -3.02706351480000  0.75409855000000
H -0.50885498990000 -2.73552388250000 -0.66573473290000
H -4.40929709730000  2.53230477520000  1.61339099590000
H -3.00031037920000  3.27699928570000  1.81330687450000
H  1.34811756740000  2.97996744290000  0.13676142570000
H  0.87838397140000  4.46653082570000  0.73794424640000
H -1.55149404240000  1.04268873430000  4.09355961250000
H -2.90232363120000  1.33595300390000  3.39761390860000
H -4.13226788780000 -0.81632059570000 -1.54883771680000
H -3.88409153820000  0.36463672190000 -2.62829290270000
H  0.56296633750000 -3.77995223760000  2.51843919980000
H  0.35345852610000 -2.40338033800000  3.17892360220000
H -0.08924216440000  2.56537746680000  4.70674894530000
H  0.25138327480000  1.51729345240000  3.57254263090000
H -3.10105899230000  2.04208055040000 -2.61568593550000
H -1.63546157620000  2.12748863810000 -3.04769939380000
H -2.70973930170000 -2.25552145100000 -0.20427189310000
H -3.60096451950000 -1.03407094590000  0.25891623200000
H -0.22324838010000  1.30219216060000  1.28093291860000
H -1.54178919300000  1.72356801130000  2.01357018000000
H -1.10269470090000  3.19119178650000  2.92363179470000
H -2.43756926610000  3.47457072960000  3.53897494310000
H  0.84032102070000  4.36682044690000  2.55001741210000
H -0.49689303680000  5.01600735100000  2.85203255440000
H -2.99072130760000  3.82960379810000 -0.97076087870000
H -3.07401543390000  2.40661523970000 -1.17351148150000
H  3.22082713050000  2.85651925200000  0.35282619660000
H  2.73329175540000  1.30667742230000  0.42705581850000
81
Energy/monomer =  -0.0843247  +-  0.0016543  eV
O  0.69578162210000  0.03754227770000  1.94910476160000
O -1.86208643530000 -0.53172976750000  0.46291497830000
O -0.81672059830000  1.21703836410000 -4.28882094930000
O -3.12607208700000 -0.57238747000000 -3.36294465960000
O -1.78955393030000  1.44743631540000  2.82655589110000
O  1.03105742950000  2.64135453310000  2.17649430060000
O -3.84131806800000 -1.91712178850000  1.63239544760000
O  1.60233625330000  1.64938520010000 -0.19573298220000
O -1.57976217950000  0.72490072880000 -1.81459618030000
O -4.23745219120000  0.80941164340000  1.69846593450000
O -1.31104126430000  3.77937367030000  2.27234654110000
O  0.72324846590000 -0.46229584570000 -1.02389735200000
O -0.25418283140000  0.18352655250000  4.28571167800000
O  0.63192536860000 -2.44097614810000  0.91503753620000
O -3.31165468980000  0.75065517100000 -5.52878143170000
O  0.33417120020000  3.99655709130000 -0.02625609260000
O -3.89052842230000  1.08354489160000 -0.88064509590000
O -3.94984452750000 -1.51901101930000 -1.05361837360000
O -1.58206661280000 -1.80444050270000  2.81997226840000
O -2.95764981350000  3.20932631310000 -0.20757361270000
O -0.31196006380000 -1.53692696350000 -3.78360558030000
O -1.06334809180000 -2.46894665710000 -1.37532054240000
O -0.81302573430000  1.84429410860000  0.49400631950000
O -3.26809911590000  2.34834017230000 -3.28269335750000
O -1.48437971550000  3.75083183740000 -2.22011729580000
O  0.59375255610000  2.33314011260000 -2.39579252670000
O -3.68725168470000  3.30099698370000  2.41523308100000
H  0.72989912510000  0.13447456660000  2.91667972160000
H  0.52913290860000  0.94901150420000  1.67043260050000
H -1.48701544490000  0.33725923200000  0.83046511840000
H -1.99496931760000 -0.53343905380000 -0.45784034940000
H -1.64894392070000  1.05263157110000 -4.79821627920000
H -0.60342173100000  0.30552965970000 -3.98114194510000
H -2.36433600720000 -0.32167777210000 -2.82273526750000
H -3.52094235260000 -1.25471453250000 -2.75352395870000
H -2.60387723700000  1.09979213110000  2.40322844480000
H -1.88977348060000  2.40898014440000  2.78463466850000
H  0.82829019110000  3.33695490510000  1.54213588910000
H  0.35914248440000  2.79683788660000  2.86254689310000
H -2.98785167710000 -2.09058164350000  2.12052843040000
H -4.54150611340000 -2.40878568730000  2.07905943520000
H  1.97289698770000  1.69518343410000  0.66592598200000
H  1.47232363720000  0.70109365450000 -0.49558271650000
H -1.58519070630000  1.53105956770000 -2.38025123320000
H -0.77649694990000  0.85034458680000 -1.26243017010000
H -3.76285354500000 -0.02982434950000  1.66232348920000
H -4.47319003930000  0.88589889080000  0.74462434280000
H -2.24932059570000  3.77751410920000  2.49064503580000
H -1.16961556760000  4.19501254570000  1.39361539430000
H  0.48505225720000 -1.18367106120000 -0.40266949090000
H  0.33204130700000 -0.81183689860000 -1.83971965020000
H -0.91069136500000  0.62302954040000  3.64332719890000
H -0.56237189110000  0.20029236350000  5.15255889840000
H  0.01849480440000 -3.01125927680000  1.42829330830000
H  0.61475811660000 -1.54800176270000  1.33143797460000
H -3.42888139240000  0.11220402160000 -4.75964413390000
H -3.53979509940000  0.23278741970000 -6.30942571900000
H  0.86612322600000  3.39043471930000 -0.54880445030000
H -0.17224434230000  4.32836121180000 -0.81016705070000
H -2.97230856040000  0.62929027740000 -0.77766737020000
H -3.55716181120000  2.00250393350000 -0.76596557400000
H -4.29190155330000 -0.59584818030000 -1.09147140260000
H -3.83420503250000 -1.61708727750000 -0.02279248620000
H -1.02922577240000 -1.22429006290000  3.34515765890000
H -1.44229858640000 -1.36159712050000  1.92382662450000
H -2.62948513540000  3.70540966740000 -0.98066627060000
H -2.10520417140000  2.67373013700000 -0.08351740650000
H -0.56448722630000 -1.95409728970000 -2.93173548290000
H -0.61790420950000 -2.07988393170000 -4.50140503420000
H -0.63218826810000 -2.78445053270000 -0.58313196180000
H -2.01309428450000 -2.39383407880000 -1.24735613430000
H -0.83174844200000  2.31998879990000  1.35598226430000
H  0.04498322090000  2.06936544020000  0.07690611500000
H -3.33847709540000  2.02839808130000 -4.19627686640000
H -3.66020383080000  1.62703739490000 -2.72839851840000
H -2.24828819910000  3.51459334270000 -2.82834028010000
H -0.69133137030000  3.21558729270000 -2.37205840040000
H  0.56318816320000  1.94920297340000 -3.28792327620000
H  1.15881973720000  1.70039797830000 -1.83889593480000
H -3.43708917900000  3.26677215230000  1.42897376130000
H -4.03647277770000  2.31688967760000  2.55429233730000
81
Energy/monomer =  -0.21161  +-  0.00152721  eV
O -0.72245506120000 -2.07743391180000 -0.48883348960000
O -0.63202427060000  1.03459722560000  0.39687275650000
O -5.22365855530000 -1.59020049330000 -0.64716878720000
O -2.73317951380000 -0.47707321190000 -0.80862870560000
O  0.92698151100000  2.17921493600000  2.54956350360000
O  2.60086071580000 -2.27684144550000 -2.48804470970000
O -3.01263272190000  0.42849661270000  1.92645247440000
O  2.96878841810000  0.20674898060000 -3.50498927520000
O -0.56395777620000 -0.14100242460000 -2.32729973920000
O -1.65153218560000  2.53894148030000  2.35660907530000
O  1.05775739930000  3.28228236370000  0.15238643030000
O -2.11334262840000 -2.97972832770000 -2.56275857210000
O  1.13564321570000 -0.34449460600000  1.87640471890000
O -3.05564262280000 -3.41129720770000  1.22220583630000
O -2.93084159100000 -0.52275529860000 -3.58752575370000
O  1.94794931820000  1.90844912600000 -1.86057768530000
O -5.34001261070000  0.23023942740000 -2.46272470830000
O -4.81668215830000 -1.64630850450000  2.18680410750000
O -1.13725260910000 -1.72547550480000  2.20018649310000
O -3.08375782030000  2.00763057700000 -1.80781763140000
O  0.06552920130000 -2.10969958310000 -4.07776819210000
O -4.18338398130000 -3.81963478520000 -1.10136827310000
O  1.71234063730000 -0.58786363410000 -0.54751089700000
O -1.69361267420000  1.74342259400000 -4.18078743780000
O -0.63392343690000  2.78293479110000 -1.96876952440000
O  0.39796107220000  0.35284157670000 -4.85981199270000
O -2.20075647630000  3.76581017580000  0.17574679780000
H -0.04552231230000 -1.44703865610000 -0.80933166070000
H -0.82258625340000 -1.89206867340000  0.49030531170000
H -0.65879334090000  0.53220118670000 -0.43498948340000
H  0.04438790110000  0.48067960350000  0.93876501830000
H -5.16840173380000 -2.56529411960000 -0.97860527060000
H -5.16844879680000 -1.62653548070000  0.32043254260000
H -3.55944411410000 -0.70431286110000 -1.17294233740000
H -2.27359372140000 -1.35334622400000 -0.80266158070000
H  0.85545180030000  2.73444223890000  1.74137941970000
H  0.05010374790000  2.47127882080000  2.86313990020000
H  3.10314561490000 -1.62755089660000 -2.98851831000000
H  1.81801515190000 -2.43984735460000 -3.06803394500000
H -2.49155232280000  0.44014402250000  1.05347255310000
H -2.66213028490000  1.20797829660000  2.48349628850000
H  3.89927099760000  0.21276223520000 -3.79037383060000
H  2.84689422590000  0.84544927300000 -2.78687711190000
H -1.43297772820000 -0.48420768370000 -2.38483754410000
H -0.58648638310000  0.64079358300000 -2.88762983390000
H -1.12399600590000  1.92177740460000  1.81612128700000
H -1.99255056680000  3.09562604340000  1.59891437110000
H  0.36752552990000  2.62688664740000  0.02435968470000
H  0.78802059240000  3.99839910820000 -0.38801247370000
H -2.78075691430000 -3.38310256620000 -1.98510858230000
H -1.30294530720000 -3.01334701640000 -1.93997173240000
H  1.64937278860000 -0.56552989980000  1.06102675850000
H  1.33136672810000  0.54028344650000  2.37501558740000
H -2.26436725560000 -3.03918806020000  1.56309888930000
H -3.82949758940000 -3.12190369670000  1.74825188480000
H -2.71570749960000 -1.34187147870000 -3.14726233520000
H -3.90836808020000 -0.33443592940000 -3.28637387300000
H  1.07897944520000  2.24245508250000 -2.05837916870000
H  2.10626297470000  2.33766912820000 -1.02934073020000
H -5.32482742400000  1.09925347050000 -2.14720907720000
H -5.57451224330000 -0.38767026270000 -1.70661767110000
H -4.22990479210000 -0.83836708270000  2.17323094220000
H -5.23144869490000 -1.70871745390000  3.05719943690000
H -1.70547022070000 -0.96108324520000  2.40936270150000
H -0.18634558260000 -1.49194014910000  2.38642020950000
H -3.06447229390000  1.13320846740000 -1.31938334340000
H -3.19631822540000  1.71921137920000 -2.78267735820000
H  0.06011226740000 -1.24466690560000 -3.53262798050000
H -0.72325822890000 -2.55908084340000 -3.71152085750000
H -4.70374496680000 -4.63301541340000 -0.94155631470000
H -3.58969104160000 -3.67694956760000 -0.30408619940000
H  2.21294613570000 -1.28143912450000 -1.06425478800000
H  1.94644860880000  0.31285425380000 -0.91695083620000
H -0.89992779870000  1.54625788600000 -4.72920716910000
H -2.14757331600000  0.87760916150000 -4.12827232840000
H -0.71900085350000  2.73390814640000 -2.94640472290000
H -1.46673580080000  2.29502661200000 -1.59108642750000
H  0.21368485020000 -0.60937483030000 -4.96695077810000
H  1.28026481910000  0.21989715680000 -4.40777573240000
H -1.56848692150000  3.98862360300000 -0.51994147590000
H -2.78042817820000  3.20312324140000 -0.36841434990000
81
Energy/monomer =  -0.172188  +-  0.00207367  eV
O -0.42470883070000 -1.39731342530000  0.49987163610000
O -0.59050214540000  1.24580746340000 -1.41942702550000
O -4.87361651090000  1.95268635890000  0.20729227060000
O -3.56960406690000  0.94074934040000 -2.30485568190000
O -4.72113581660000  2.98563278600000 -4.35748461290000
O -3.86930398050000  0.84907301030000 -5.67047115150000
O -5.91130227600000 -0.18793286550000 -3.99128251090000
O  0.57786862330000  0.14645561830000 -4.23243346550000
O -1.64295868180000 -0.98350467150000 -2.07216646630000
O -1.90025944970000  1.60217567750000 -4.14257446910000
O  2.18205471110000  1.47846849490000 -0.39797799050000
O -2.45806037640000  0.50908076220000  0.61153817570000
O -0.67507355920000  3.60691547670000 -2.92664221490000
O -1.28918708480000  2.71518399180000  0.53962898700000
O -4.69020155280000 -0.54548563370000 -0.43041670030000
O  1.28115716450000 -0.70019189460000 -1.60368129570000
O -6.15263130850000  2.29387890180000 -2.12206759610000
O -3.01728394650000  4.78726148890000 -3.48922591400000
O  0.70722338230000  3.65774383830000 -0.76940486740000
O -4.27039673970000 -1.97449957950000 -2.55094359090000
O -0.14561316650000 -3.08383034990000 -1.73867403300000
O -3.08305148260000  3.38051241050000 -1.03145160880000
O  0.30010285020000  0.85567403470000  1.49915770170000
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O -0.78907743160000 -2.28344975720000 -4.17276442980000
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O  1.54383476630000  2.25233263450000 -2.96251634630000
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H -4.38228461440000  1.09727670240000  0.18556540280000
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H -5.12659043660000  2.55762943350000 -3.57171817150000
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H -2.56776677730000  1.85510021390000 -4.77541923020000
H  1.77152178650000  2.03075703170000 -1.09883305560000
H  3.09833863930000  1.34173367440000 -0.60658991020000
H -1.68908856170000 -0.03183330100000  0.56149386100000
H -2.17844565310000  1.48445695980000  0.73578433260000
H -1.07565002870000  2.82188495940000 -3.43256699850000
H -1.40630616680000  4.26544271020000 -3.02106433170000
H -0.45459460500000  3.20853000670000  0.30982343260000
H -2.06255381500000  3.23568965260000  0.21161905540000
H -3.79818703110000 -0.98876793310000 -0.36974436840000
H -4.89219861800000 -0.41521603670000  0.50335346670000
H  1.25009800840000  0.06374532130000 -0.96455236140000
H  0.71364873750000 -0.45384181780000 -2.37852782040000
H -7.05147181140000  2.00034767080000 -2.22919881450000
H -5.89899550330000  2.28007122820000 -1.16114786700000
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H -3.61378755890000  4.15975653160000 -3.96344010670000
H  0.16662398650000  3.87407769350000 -1.57074480490000
H  1.47903331820000  4.23796479730000 -0.89492451930000
H -3.38123713250000 -1.97420341500000 -2.17878182140000
H -4.75985155380000 -1.37382802630000 -1.99966267160000
H  0.55078532690000 -2.33654503020000 -1.74702168450000
H -0.28676267580000 -3.17253888150000 -2.73656540110000
H -3.28810253180000  4.03923890080000 -1.75631888590000
H -2.93168875980000  2.47598270450000 -1.44670145000000
H -0.07328178280000  1.58934099830000  1.95912621240000
H  1.04790058650000  1.30415428370000  1.05069697680000
H -3.84034017960000 -2.16175721630000 -5.78980710450000
H -3.75043327510000 -1.83324470840000 -4.26512211550000
H -1.53336287780000 -2.64547260660000 -4.72912163610000
H -1.25323061420000 -1.70609429510000 -3.46489699210000
H -1.89833593740000 -2.11718208380000  0.45266384730000
H -2.44046617960000 -3.33063659030000 -0.21879676090000
H  0.89963443180000  2.92421135710000 -3.19454099970000
H  1.53498136930000  1.60084015390000 -3.67721755360000
81
Energy/monomer =  -0.0800104  +-  0.00133824  eV
O -2.24238489070000 -0.58771837570000 -0.00001951830000
O  0.93697357350000 -0.45799184910000 -1.38371965340000
O -4.51896113190000 -1.05572380520000 -4.30049928560000
O -1.30686182890000  2.23992917230000 -3.58360173720000
O -0.68354512460000  4.65883774800000 -4.68366186570000
O -1.38232066490000  2.01715038310000 -6.40586398060000
O -0.51730668220000 -0.73534885430000 -4.58520751720000
O  4.80936517710000 -0.06248782530000 -1.90576035810000
O -2.08600253860000  0.04758569980000 -2.74795308400000
O  0.97123018590000  1.45518559530000 -3.02187734250000
O  1.81278458050000  4.80660875380000 -2.97401489270000
O -3.77881821710000  1.43374211010000 -4.11724810070000
O  1.23683599150000  3.00691540990000 -4.94036767070000
O -1.66368576090000  1.81793345070000 -0.59594709640000
O -4.29532874160000  0.38734322270000 -1.51985844790000
O  2.98754588540000  1.81563005690000 -1.48414535180000
O -3.23553151590000  3.82954380840000 -5.19199948710000
O -2.11137138630000  4.97138558000000 -2.73533672300000
O -0.01258591840000  3.74120254790000 -1.74594648930000
O  0.77782095360000 -2.42230535930000 -3.40644080820000
O -1.12627513220000 -2.24824610840000 -1.70267188010000
O -3.56022525510000  2.77617261120000 -1.97113159820000
O  0.86424520920000  1.62888259140000  0.00727049900000
O -2.60389985990000 -0.19136933070000 -5.86240443020000
O -3.55707919860000 -2.25960242510000 -2.18662483300000
O  2.74512807270000 -0.70346585940000 -3.20025459560000
O  1.52411473900000  0.54186210610000 -5.74825163820000
H -2.02176223150000 -0.82179132630000  0.87240507350000
H -2.00528133680000 -1.36236371480000 -0.53129233980000
H  0.18320188240000 -1.02389970890000 -1.58222675450000
H  1.65766317830000 -0.85162669780000 -1.88227119050000
H -4.32476255510000 -0.06629123970000 -4.37589915840000
H -4.14150747000000 -1.27182873940000 -5.16855349780000
H -1.74422284920000  1.49521086910000 -3.08879022850000
H -0.40677160550000  2.20993217590000 -3.23757528440000
H -0.33386721770000  3.76903491400000 -4.47992966860000
H -0.54770122240000  4.74292572610000 -5.64762734770000
H -1.44211931490000  2.04908481300000 -5.40327812100000
H -0.51137005920000  2.35278259590000 -6.69185171480000
H -1.29157070090000 -0.78494164300000 -5.20682190510000
H -0.97773097150000 -0.26088483260000 -3.86744609640000
H  5.42061076620000 -0.49409968720000 -1.27187976050000
H  4.51397031060000  0.80455517640000 -1.54625769160000
H -1.73622792670000 -0.84741807460000 -2.50222430980000
H -3.06264219630000  0.00058784350000 -2.42490849470000
H  0.94265765660000  0.53941370070000 -3.39835480740000
H  1.18018676580000  1.37600734240000 -2.04800862090000
H  1.41275843100000  5.68212961330000 -3.18384159390000
H  1.24705911400000  4.43183826470000 -2.24393758720000
H -4.03894557890000  2.18852400890000 -4.68314807580000
H -3.74269108500000  1.88963860540000 -3.24069333390000
H  1.64942130580000  3.70387410240000 -4.28762273350000
H  0.92103726600000  2.34190349220000 -4.24525461300000
H -1.78935539060000  0.84566282630000 -0.68481303200000
H -0.85290547950000  1.94164737410000 -0.06005491460000
H -3.87559976140000  0.07594791900000 -0.71942708120000
H -4.46534559340000  1.33779599170000 -1.55375540570000
H  2.47303539390000  1.60113752500000 -2.24062685210000
H  3.28864407440000  2.75296748010000 -1.67157926580000
H -2.73841397930000  3.31258447270000 -5.79573635020000
H -2.54613067650000  4.05825991730000 -4.53987506390000
H -2.18885780970000  5.93987158890000 -2.68614818540000
H -1.47156583500000  4.73846516840000 -3.44176621370000
H -0.05547656110000  3.18934540580000 -0.94001793460000
H -0.95612606440000  4.02586587060000 -2.01366444020000
H  0.48469510800000 -1.84693601610000 -4.13430816070000
H  1.78047552870000 -2.23105421740000 -3.35936587740000
H -0.44131328490000 -2.41759282610000 -2.46776062980000
H -1.96951751570000 -2.61165756450000 -2.02209906190000
H -2.82394983350000  2.52133318320000 -1.30167409310000
H -3.13443994410000  3.59279015080000 -2.25410808790000
H  0.81340030650000  0.69358313580000 -0.30711777800000
H  1.81443590060000  1.86392297170000 -0.21013437600000
H -2.81086449890000  0.14132691630000 -4.93663657710000
H -2.32083203260000  0.53496113090000 -6.48679310170000
H -4.24560806480000 -1.75257528170000 -1.73997021780000
H -3.83886700830000 -2.02811683160000 -3.12754401360000
H  3.54048463430000 -0.39146212350000 -2.65445873600000
H  2.76481708920000 -0.27962673120000 -4.03523695630000
H  0.61539116870000  0.24961747490000 -5.57241316090000
H  1.43620439380000  1.52820221920000 -5.68428326090000
81
Energy/monomer =  -0.127084  +-  0.00136668  eV
O -0.68499923150000 -1.98893739380000  0.69990241210000
O -0.34280579480000  0.33941968060000 -0.32546616100000
O -4.90897197810000 -3.08730743120000 -0.51149338480000
O -4.25579460420000  1.05685026390000  2.12868621230000
O -5.01257041580000  2.56200608040000  4.22706926920000
O -4.11744185800000 -0.22339076180000  4.28184294910000
O -5.96218331670000  0.52880675200000  0.28457063610000
O -1.31215075550000  0.77478162730000 -2.89206093360000
O -3.52659665990000 -1.82820669910000  1.39420232580000
O -4.19783160940000  1.46435129850000 -2.52490213730000
O -2.54269321670000  1.87240862830000  4.20526503850000
O -3.62216599010000 -2.81354585090000  4.04270029630000
O -4.61780211420000  2.66753313730000 -0.41787255100000
O -1.17744117720000 -2.59228438420000  3.23273023310000
O -4.74526153440000 -4.99775802190000  3.98676080960000
O -1.62622550950000  2.94999375380000 -1.49858539520000
O -6.02787966030000 -1.33926326880000  2.49054435380000
O -1.44120586840000 -0.45176161440000  4.92088686400000
O -1.56890072830000  2.51234664060000  1.34443485630000
O -5.09293914120000 -0.89682672450000 -1.73780679130000
O -2.43303453420000 -3.77585619920000 -0.78677120940000
O -1.85439426910000 -0.22309428140000  2.35793476160000
O -2.70356706520000  0.56711941810000 -0.02560165940000
O -5.46650428510000 -3.89495666580000  1.83232269040000
O -2.66208511730000 -4.35942821390000  1.96706120170000
O -2.47339841840000 -1.30133000360000 -1.67690826970000
O -4.02662720610000  3.73628932110000  1.98815713600000
H -0.16982911450000 -1.42850003160000  0.07135572440000
H -1.26947996610000 -2.64558799000000  0.25071092740000
H -1.37231876200000  0.43220698280000 -0.19145440120000
H -0.28967595330000  0.45519830260000 -1.28527483500000
H -5.57835680160000 -2.48249735330000 -0.85224485790000
H -5.23580146130000 -3.45505237750000  0.29077905090000
H -4.98882757000000  0.72876370000000  1.48331202130000
H -4.56631669390000  1.93995300780000  2.42945548330000
H -4.03238771010000  2.43146536870000  4.21568671330000
H -5.40810313620000  2.10523689850000  4.89641243420000
H -3.16386972030000 -0.22243836550000  4.52474662220000
H -4.12725747850000  0.45137664660000  3.57538556630000
H -6.03085559570000  1.35856797740000 -0.24364127560000
H -5.73825759800000 -0.22285014100000 -0.29244446990000
H -1.71849622460000  1.04153807010000 -3.73717840440000
H -1.33912453860000  1.59802640480000 -2.29179276880000
H -4.38641337670000 -1.88677163020000  1.83721749780000
H -3.60704449240000 -2.36135430100000  0.59063416890000
H -4.55356849740000  2.22516769450000 -1.99154232040000
H -3.57840930020000  1.03144362760000 -1.91894808600000
H -2.15182971480000  1.23559550680000  4.86256984760000
H -2.26932635640000  1.49724264960000  3.32910880620000
H -2.78384705240000 -2.90418185170000  3.65114959310000
H -3.63944448460000 -1.83134500650000  4.26100776120000
H -4.46367940990000  3.00258951920000  0.51058736150000
H -4.16736272970000  1.75846102000000 -0.37071917500000
H -1.21670370530000 -3.56317007920000  3.06031953190000
H -1.05413814280000 -2.21007277390000  2.35102707910000
H -4.42486240700000 -4.08755259200000  4.37614702820000
H -5.00927073320000 -5.46448036760000  4.80650596240000
H -1.55580019570000  3.21593152090000 -0.52815072510000
H -2.50658675120000  3.38886975010000 -1.68867079960000
H -6.54518807890000 -0.59819784710000  2.10909161590000
H -5.42823407300000 -0.94740417060000  3.23066680280000
H -1.61419960060000 -0.20797538000000  3.95053384490000
H -1.06902603060000 -1.33583327590000  4.73819824910000
H -1.92478010970000  1.64512882330000  1.01428016140000
H -0.63263715090000  2.25720282900000  1.59646375990000
H -4.85021474770000 -0.14486607550000 -2.28130726160000
H -4.24308249220000 -1.44997449890000 -1.69986741540000
H -3.38547906420000 -3.71052546290000 -0.89202547410000
H -2.25568116110000 -4.24432585780000  0.04413895460000
H -1.04126046030000 -0.50068807500000  1.99262821610000
H -2.48336055360000 -0.89608700520000  2.08361765560000
H -3.38296929440000  0.41540635730000  0.75885416330000
H -2.73250568570000 -0.37919150400000 -0.45998360700000
H -5.33674837450000 -4.64145667520000  2.48406338230000
H -5.76473986270000 -3.10931869080000  2.39696406550000
H -3.24397222860000 -3.60646892280000  1.89961489300000
H -3.00466507440000 -4.94362712920000  2.65161563350000
H -2.28698985910000 -2.25632485670000 -1.75235420290000
H -2.07702284510000 -0.80552118010000 -2.43746754640000
H -3.07498893000000  3.42784865590000  2.01574447570000
H -4.28294354210000  3.61936669790000  2.90519454090000
81
Energy/monomer =  -0.0670639  +-  0.00159373  eV
O  0.54248339230000  0.54031650000000  0.18434587570000
O  2.04155625650000  1.07263631660000  2.14669569870000
O -1.99385794310000  1.62647035690000 -4.26721945250000
O  0.70491671020000  4.38501101090000 -2.01798772570000
O  3.29922545780000  4.92471557680000 -0.43787796550000
O -0.40147219080000  6.81392864260000 -1.60568748310000
O  2.88643295680000  0.39673388050000 -1.19296249110000
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O -0.37104477630000  2.03462604270000 -2.02822204040000
O  4.59013005090000  2.43230579470000 -0.23917619660000
O  0.63972738360000  3.90513072350000  2.19175878580000
O -0.89985775850000  3.44149344140000  0.07099373340000
O  2.27600958660000  4.97371245010000 -4.14673579190000
O -0.61917312100000  1.54122910040000  2.30530049960000
O -2.12041449500000  4.80629999210000 -1.79351958360000
O -1.67760088150000 -0.25808109990000 -2.04332328860000
O  0.45327581700000  2.94232200990000 -4.49152418270000
O  0.60844514220000  5.69495702380000  0.51697890700000
O  3.65525318660000  3.37700445020000 -2.41662513440000
O  0.15662225340000  0.40871009930000 -4.43615316790000
O -2.37555875040000  1.34662754980000  0.32006333100000
O  3.21454001410000  3.25156867330000  1.76979700430000
O  1.74883242080000  2.82628786390000 -0.38941057480000
O -1.24816472820000  4.77946629280000 -4.30480591420000
O -3.22385518700000  2.35661665260000 -1.97609009980000
O  0.77018245900000 -0.90805206370000 -2.41487233890000
O  2.19913201880000  6.70812120100000 -2.24523965830000
H  0.42935603810000  0.02455816060000 -0.66175577950000
H  0.53467784300000  1.50409630140000  0.00578812720000
H  1.23173925650000  1.06546193190000  2.65956680840000
H  1.69699011350000  0.70733034930000  1.26102583650000
H -1.20352953940000  2.24696927710000 -4.32826101810000
H -2.43945480220000  1.79272092800000 -5.11044327990000
H  0.55831960420000  4.03857903920000 -1.09856956180000
H -0.02907773190000  4.93868931440000 -2.28593392090000
H  3.46451205910000  4.37028469460000 -1.27269051620000
H  3.89451561770000  4.55500440700000  0.23141545800000
H -0.27067092460000  6.28127300260000 -0.75087539700000
H  0.45967983060000  7.04486518290000 -1.89860575790000
H  2.09886102100000  1.07996789960000 -0.98769980720000
H  2.47468412260000 -0.49077698740000 -1.34161778390000
H  2.53774031040000  0.79472233170000 -2.53176828710000
H  1.36551040710000  1.30706086470000 -3.45793147480000
H  0.21699780260000  2.74710846800000 -2.43047634060000
H -0.63986490580000  2.38986750980000 -1.16358438300000
H  4.29193384920000  1.52234771770000 -0.46248921510000
H  4.37047049420000  2.94987938560000 -1.04527117390000
H  1.61509539550000  3.99832967640000  2.21572244790000
H  0.37827558170000  3.08341215190000  2.74498262490000
H -1.62231977140000  2.79782007990000  0.37880413570000
H -0.27868138160000  3.75783233320000  0.84139920870000
H  2.75772401410000  5.66895115430000 -3.56866453480000
H  1.41985698310000  4.86494140560000 -3.76215698230000
H -0.30083478440000  1.02188805950000  1.55623211060000
H -1.57186234940000  1.46058340280000  2.37913012160000
H -1.87080678130000  4.22804552240000 -0.98664510050000
H -1.59343148780000  5.63293353910000 -1.59925472080000
H -1.26628237120000  0.68117658190000 -2.31747015890000
H -2.54258742060000 -0.29436051230000 -2.55845863340000
H  1.40089081090000  3.00496838990000 -4.24111052890000
H  0.03968555280000  3.83169618300000 -4.62320281760000
H  1.57932095690000  5.49993469190000  0.27017705720000
H  0.52000088140000  5.26924192930000  1.39112429890000
H  3.14855659470000  2.54354429680000 -2.58824760160000
H  3.33660950200000  3.93878484450000 -3.19441497260000
H -0.81598839460000  0.41229600220000 -4.55727572460000
H  0.47890914690000  1.28316275790000 -4.80857612810000
H -2.75286954700000  1.40089556060000 -0.59010138770000
H -1.74630770330000  0.62801326640000  0.18115256200000
H  2.86226578460000  2.31955165330000  2.09674909440000
H  4.01129984220000  2.93283301250000  1.21371044990000
H  2.17258174460000  3.34922804650000 -1.14225468140000
H  2.38863822820000  2.87340358600000  0.31727637050000
H -1.21686004770000  5.70031163830000 -4.53489547970000
H -2.00828034390000  4.53718083850000 -3.75171347060000
H -2.92960227300000  3.25859634560000 -1.87282615390000
H -3.04593847930000  2.18228295600000 -2.90167956470000
H -0.20844639580000 -0.93803134080000 -2.26316529700000
H  0.76089003150000 -0.57842863370000 -3.30049955290000
H  1.99352443950000  5.82512795500000 -1.74146178710000
H  2.80276739690000  7.07884269210000 -1.65885029200000
81
Energy/monomer =  -0.0867744  +-  0.00130781  eV
O -0.87129067100000 -0.91671950130000 -1.44737439170000
O  1.69553110260000 -1.17495188950000 -0.38002408570000
O -1.92092118650000 -0.65018147020000 -6.53104334240000
O -0.09078416850000  2.15811511000000 -3.71848353340000
O  2.50448349790000  1.74436612700000 -4.55377049700000
O  0.51524828810000  4.26272882430000 -5.56225027890000
O  2.73706832120000 -1.24225849200000 -4.46353035060000
O  2.39921462310000  2.47716581360000 -7.09255780170000
O  0.10575225150000  1.63576931340000 -6.05354893870000
O  0.57209918570000 -2.32191857570000 -3.04328985570000
O  3.84119467210000  0.31280237520000 -2.15085671220000
O -1.71297112050000  3.46568633430000 -1.71583022720000
O  0.24035092930000 -0.19426660170000 -7.94181921550000
O -0.19375377620000  1.43597039210000 -1.00689658210000
O  2.06430007680000  3.06463220240000 -2.32491167080000
O  0.24142160460000 -1.58398787960000 -5.36366608620000
O -2.49037556350000  2.89105885520000 -4.52578953870000
O  2.45292585950000  1.22979225730000 -0.28186583520000
O  3.06177963000000  4.36710522400000 -4.88636102610000
O -1.42357198110000  1.60437412400000 -8.43915219900000
O -1.83569961210000  0.03014857800000 -3.80378004670000
O  3.26362455160000 -2.40233909460000 -2.27519240340000
O  1.31270798300000  0.28502512680000 -2.73545744630000
O  0.25492736060000  4.65847932120000 -2.95362010570000
O -3.52326202520000  1.24790269680000 -6.33045374320000
O  2.52285254170000 -0.19775621800000 -6.87639127650000
O -1.57783054150000  3.36848278440000 -6.86877457530000
H -0.52798884000000 -1.83506574190000 -1.72098417100000
H -1.35731958170000 -0.54782119050000 -2.27478169750000
H  2.17809547360000 -1.59057042050000 -1.08605852560000
H  0.84570470710000 -0.98092765880000 -0.80521823360000
H -2.59124309220000  0.12583458500000 -6.53524983730000
H -1.37479711350000 -0.47382912620000 -7.34193026590000
H  0.17027265400000  1.57460158750000 -2.92480106610000
H  0.21736595780000  3.02537107080000 -3.46936383320000
H  2.45743148630000  1.48593787790000 -5.46843785820000
H  1.76711053320000  1.33950127940000 -4.13152584920000
H  0.27389142190000  4.55940868510000 -4.64073109550000
H  1.45748263170000  4.51971457520000 -5.50863158420000
H  1.99669415580000 -0.71884588850000 -4.00897980430000
H  2.85457640790000 -0.81932692770000 -5.37403657830000
H  2.45688186650000  3.32498352580000 -7.58658828680000
H  1.58189202780000  2.58358377980000 -6.53916408150000
H  0.10807638130000  1.89522093690000 -5.09356276250000
H -0.42383449960000  2.21025331100000 -6.63152027920000
H  1.44652192310000 -2.80609974250000 -3.10423222140000
H  0.34083391690000 -2.06454633280000 -4.02559231860000
H  3.92235735990000 -0.63507795400000 -2.06945590660000
H  3.59602624590000  0.42907902800000 -3.09336093890000
H -2.35241732470000  3.46476328030000 -0.94588477180000
H -1.05697585330000  2.67884286620000 -1.64009025480000
H -0.12797452520000  0.46761415800000 -8.53058610700000
H  0.50516014450000  0.36098659760000 -7.16856509670000
H  0.78599061610000  1.34634994310000 -0.76789907530000
H -0.47936772440000  0.51073446610000 -0.93208335550000
H  2.42902152360000  2.65024708200000 -3.16299348800000
H  2.55045846460000  2.74532036720000 -1.54639780540000
H  0.96420857820000 -1.02888041930000 -5.77869337520000
H -0.38694309470000 -1.63117421790000 -6.11019664570000
H -2.94806840990000  3.25608940600000 -3.73535096020000
H -1.70211203410000  2.43977094320000 -4.03937830510000
H  3.17081071550000  1.11333898230000 -0.87631994450000
H  2.14623634130000  0.37578907440000 -0.00887262780000
H  2.96931223810000  3.42785501390000 -4.88710584260000
H  2.69604621030000  4.48313403500000 -3.96160954960000
H -2.14297255810000  1.31031308040000 -7.89237837950000
H -1.39073755230000  2.48023065040000 -8.05895992210000
H -2.18288126420000 -0.41688381690000 -4.67124917220000
H -0.87456631450000  0.04046617550000 -4.02502750770000
H  3.52080392800000 -3.31593812760000 -2.43347843980000
H  3.21306188820000 -1.94167988950000 -3.17379225970000
H  2.11418188390000  0.34747322430000 -2.19556901520000
H  0.79891441940000 -0.60092290320000 -2.54995401070000
H  1.07948639370000  4.52192981880000 -2.44527958270000
H -0.56604546560000  4.43075047490000 -2.46052871320000
H -3.23559116070000  1.58671562030000 -5.44994663550000
H -4.49786645270000  1.09002565830000 -6.21737717360000
H  1.83592778260000 -0.53963888910000 -7.49969850320000
H  2.65580807720000  0.70436578670000 -7.26789632450000
H -0.79375365540000  3.95479262050000 -6.62607957330000
H -1.95038344600000  3.37054998650000 -5.92406850340000
81
Energy/monomer =  -0.0776464  +-  0.00152901  eV
O  0.67133432170000  0.87655034050000 -2.83804366510000
O  0.34572962480000  1.88048893060000 -0.34238603700000
O -1.77482846650000  1.97713052650000 -6.63780480970000
O  2.16822577600000  2.90460790840000 -3.65495824700000
O -1.38281157400000  6.08235064330000 -3.12108065790000
O -0.36398413150000  3.17013836090000 -4.22460845610000
O  1.22259061780000  6.30230412680000 -4.00502724800000
O -0.66331335770000  4.19632775760000 -7.06410049990000
O  0.74254624290000  1.80745506960000 -6.03641506870000
O -1.03568260780000  0.22808842300000 -4.69979983920000
O  4.86003606400000  2.10016656550000 -3.15426891220000
O -0.01117422400000  4.35716641770000 -1.78976043020000
O  3.32272369670000  1.27553721820000 -6.36484879040000
O  3.01186533690000  1.92940884550000 -1.15892972560000
O  3.01486416380000  5.40312088180000 -2.52768617860000
O -0.51606242720000 -0.19981766920000 -7.54218477720000
O -1.72383260110000  2.11226878770000 -2.19416331290000
O  3.22510623990000  0.20046353160000 -3.96411744130000
O -2.98860654930000  4.18533422280000 -2.37376898150000
O  1.90647177140000 -1.08758084250000 -7.09426685870000
O -3.03090974060000  1.99422255450000 -4.51712267030000
O  1.14840316330000 -1.12276071650000 -4.57474522070000
O  4.17187353000000  3.72554879750000 -5.24727173710000
O  2.13412612960000  4.35213382070000 -0.24672323850000
O -2.64740079670000  4.44416400300000 -4.91495371780000
O  1.69802918650000  4.59000666630000 -5.63104893540000
O -1.39222023260000  6.58532803390000 -5.86535432460000
H  0.00254823600000  0.31209963640000 -3.37940960570000
H  0.91467574520000  1.69646481900000 -3.35543951440000
H  0.47712144710000  1.22567572200000 -1.05370512790000
H  0.09685407730000  2.75413429070000 -0.70536480740000
H -2.55786190430000  2.12337556990000 -6.01903849060000
H -1.40571819100000  2.91343724330000 -6.84167009320000
H  2.87013448740000  2.66505639990000 -3.02238397200000
H  2.50382582410000  3.45914198240000 -4.49163482990000
H -1.67679706400000  6.86655242100000 -2.51489739000000
H -2.25097187850000  5.60275384800000 -3.20081775730000
H -0.21285059530000  2.48949733950000 -4.95151227050000
H  0.62121896930000  3.49134580490000 -4.17433181260000
H  1.94343955300000  6.21583795320000 -3.36690451630000
H  0.34636936360000  6.22634100260000 -3.51939112870000
H  0.27963929810000  4.30692218640000 -6.71033662760000
H -1.23424827020000  4.85361665390000 -6.58783893770000
H  1.71491045310000  1.71637021200000 -6.09660801000000
H  0.43454322890000  1.31673484670000 -6.83887257390000
H -0.81533214810000  0.59438133710000 -5.56855942200000
H -1.93549720650000  0.61346045620000 -4.50347844780000
H  4.78537636010000  1.33345236890000 -3.76067420670000
H  4.41621597470000  1.83545152770000 -2.30531596790000
H  0.44898755810000  3.98461486210000 -2.54730117110000
H -0.84032829580000  4.87805820830000 -2.07853451670000
H  3.00037144320000  0.53055719830000 -6.92146324670000
H  3.39380154410000  0.77566918570000 -5.47717401210000
H  3.04728706440000  2.82821609800000 -0.92420862110000
H  2.03525524700000  1.77312624740000 -1.23857573000000
H  3.21468021940000  5.21392039820000 -1.56898908640000
H  3.87363402190000  5.20938753910000 -3.01054080530000
H -1.24895563080000  0.51748956900000 -7.63589077200000
H -0.90389989950000 -0.78078636310000 -6.94041217610000
H -1.15850239030000  1.49836283840000 -1.62829963000000
H -1.09869156650000  2.74510437140000 -2.59326084240000
H  2.76414599120000  0.94079823430000 -3.56281876980000
H  2.61552742070000 -0.58000513540000 -3.80516588320000
H -2.59053943330000  3.34010988880000 -1.99447519060000
H -3.09632579780000  4.02273085400000 -3.30856274630000
H  1.15774768270000 -0.81704553930000 -7.64524421620000
H  1.47504604390000 -1.72593697610000 -6.42945412150000
H -3.38957294090000  2.89367479880000 -4.61964773270000
H -2.37919112070000  2.01763424220000 -3.68459677630000
H  1.31398609480000 -0.53892283370000 -5.31423780230000
H  0.29666212680000 -0.79396297440000 -4.19126072900000
H  4.05674079420000  2.99409255970000 -5.90374977660000
H  4.52237396180000  3.28067771900000 -4.42374263850000
H  1.26195745670000  4.40235105210000 -0.70662890030000
H  2.12168835820000  3.91122437370000  0.59405087630000
H -2.33914964990000  5.32200298540000 -5.27556718560000
H -1.81862210570000  3.98510361750000 -4.65970922290000
H  1.63303882020000  5.45170041390000 -5.09192685680000
H  2.67032428220000  4.34677897600000 -5.69168703560000
H -1.03874598790000  6.82840783430000 -5.00083878750000
H -0.71593801110000  6.81741872560000 -6.49424764990000
81
Energy/monomer =  -0.118466  +-  0.00150073  eV
O  0.64346714140000  0.14500816610000 -3.02847984160000
O  0.74977112970000 -0.87050516990000  1.81502794570000
O  1.47944495260000  4.62006117660000 -4.24446714330000
O  1.06951078720000  2.51157762520000  0.23017989250000
O -1.29827759450000  4.11475891090000 -0.12274652100000
O  1.75178124180000  2.71830052890000 -2.37038696650000
O  1.06081507820000  5.01073629920000 -1.25991616150000
O  4.25499493370000  2.90036786150000 -2.93919903250000
O  3.34967656010000  0.40964543730000 -3.30372064860000
O  1.86647545890000  1.92713364800000 -5.12316582710000
O  2.81345306980000  3.40488447450000  2.70003256240000
O -1.15697064970000  0.54280984870000  0.81278172860000
O  4.68162996480000  2.32088137370000  1.39863034480000
O  2.87624897400000  0.63196631550000  1.79667121790000
O  0.26852413790000  7.44638404750000 -1.49110207400000
O  5.03963445820000  1.39546398440000 -0.87213698240000
O -0.97042858660000  1.93402678740000 -1.33641134810000
O  2.46088652700000  0.46720821710000 -0.71473810000000
O -1.05149683140000  4.71451510110000 -2.96231103140000
O  3.26731122790000  3.84573229470000 -0.13945674470000
O -0.59081614010000  2.15872790190000 -4.03987841760000
O  0.15610990000000 -0.83898180200000 -0.78050832270000
O -0.21919992780000  3.85034907880000  2.26130738960000
O  0.37064221480000  1.62319055630000  2.74058568190000
O  3.51009498140000  5.26065319160000 -2.40709962880000
O  1.60268591280000  5.44788358820000  1.15973814830000
O  2.91694655270000  7.12219823170000 -0.86152219280000
H  0.17613848680000  0.44459920480000 -3.79213231340000
H  1.55541099920000 -0.09864444710000 -3.40205696400000
H -0.02333065420000 -0.45546115750000  1.45271406370000
H  0.78630745570000 -1.77506248170000  1.47016564340000
H  0.64864194920000  4.99205596340000 -3.77767243930000
H  2.12549527360000  5.32095360880000 -4.31888357250000
H  1.82077494690000  3.18652529770000  0.14979098270000
H  0.83499863650000  2.56652302810000  1.21471109900000
H -1.37704903700000  3.29677850740000 -0.68238937490000
H -0.44058438670000  4.05303596630000  0.26237386520000
H  1.47283601560000  1.77197827690000 -2.68259155750000
H  1.27623807140000  3.27450232150000 -3.01930732190000
H  1.35143757530000  5.35873399620000 -0.38876972300000
H  1.19340574870000  4.03136165660000 -1.10304196200000
H  4.23122676070000  3.87056985630000 -2.85386804780000
H  3.33471705870000  2.63190908490000 -2.55781330260000
H  3.05354828800000  0.42963529410000 -2.35461247600000
H  4.00660269800000  1.17291968260000 -3.27079419260000
H  2.04343723830000  2.88114109110000 -5.01051392810000
H  2.44591050510000  1.49074318110000 -4.48683308160000
H  2.91011013010000  4.04798627850000  3.37181232200000
H  3.68286897270000  3.33285696320000  2.24420770610000
H -0.93281437320000 -0.15738753460000  0.13207348880000
H -1.14127578730000  1.27665411150000  0.14263944740000
H  5.06241634770000  2.00478431450000  0.52884436070000
H  4.21491568510000  1.56492903850000  1.81285663330000
H  2.33190884380000 -0.12886737630000  1.92436645370000
H  2.32632861810000  1.40774157740000  2.06256843740000
H -0.35186068270000  7.72406750420000 -0.81524807970000
H  0.35455359440000  6.52340773550000 -1.15617204090000
H  5.00012178490000  2.01737785440000 -1.68784949760000
H  4.14980625780000  1.07468512610000 -0.63842686520000
H -0.07079781320000  2.11446422740000 -0.93590506650000
H -0.77840332670000  1.60426683050000 -2.22202941440000
H  2.83121532140000  0.25116190520000  0.15864116040000
H  1.90788898750000  1.33070880160000 -0.48424968660000
H -1.59569387040000  5.49826431760000 -3.11906614640000
H -0.81743217360000  4.61936132710000 -2.03021218090000
H  3.66384874400000  4.05049608560000 -0.98993828060000
H  3.96234097430000  3.46690181290000  0.45939960350000
H -0.00632465690000  2.30780402310000 -4.81391000740000
H -0.82517312160000  3.09777808930000 -3.71835354620000
H  0.23192101630000 -0.65358948320000 -1.73164651160000
H  1.05169656120000 -0.49794537360000 -0.44621606250000
H -0.16893244210000  3.01518671590000  2.79056902880000
H -1.10548123060000  3.87174293970000  1.79623698210000
H  0.81500640260000  1.07447954070000  3.38500981290000
H -0.08632912970000  1.00310858000000  2.10061694490000
H  3.51000544050000  6.00542819900000 -1.75249175800000
H  2.55549768990000  4.91603019370000 -2.32726473890000
H  0.96359545250000  5.14941602960000  1.90146776840000
H  2.29167464560000  4.79039790570000  1.38487695440000
H  2.01167317600000  7.31046159400000 -1.32790400510000
H  2.61877731070000  6.93037384100000  0.06851772130000
81
Energy/monomer =  -0.128886  +-  0.00131323  eV
O  0.05551018050000  0.79382995550000 -0.85356883880000
O -0.57027287860000 -1.14104695660000  0.55397661790000
O  4.15394248890000  2.17785133840000 -1.82867321340000
O  1.17193825210000  0.64942031430000  1.62286089710000
O -3.05496393530000  3.37979577290000  0.22543064060000
O  2.20226049560000  2.47050947570000  0.14025962980000
O  2.33949337780000  4.97323608250000  1.17950987170000
O  5.52871626980000  4.32334221500000 -0.65029552280000
O  1.99077475440000  0.84254135550000 -2.73901112100000
O  4.84803700570000  1.22147283120000  0.36759742990000
O -1.26168599570000  0.64522394040000  2.63301609390000
O -2.28835284400000  0.90325747430000  0.34467533480000
O  2.03007947670000 -0.68721866060000  3.85033896710000
O  1.73241396240000 -2.04321789200000  1.15837967500000
O  0.64326775330000  5.63267036800000 -0.43161679750000
O  4.23168207370000 -0.81148981850000  2.27979311570000
O -0.34869344770000  3.41750103220000  0.29610077150000
O  2.67319994030000 -0.15139285530000 -0.19488514020000
O  4.28614700540000  3.48907467060000  1.64335568070000
O  3.49108917320000  1.60435270400000  3.09151061600000
O  0.86961038590000  3.34320368260000 -2.46324674530000
O  0.49100458560000 -1.27111868970000 -2.54831935770000
O -1.79692282740000  3.05874157140000  2.57985982510000
O -0.38118865730000 -1.67449388080000  3.13343491680000
O  3.09553045730000  4.68502499850000 -1.59886270570000
O  1.24088934950000  1.60076290180000  4.74689640450000
O  1.15921933930000  3.15960952230000  2.58694133630000
H -0.86127813850000  0.91108745200000 -0.49314213470000
H  0.62484578420000  0.93789788630000 -0.09686082880000
H  0.15748893170000 -0.51082089440000  0.27770007160000
H -1.37205304490000 -0.59124918650000  0.43214260290000
H  3.64555128770000  1.55821216060000 -2.45897191960000
H  4.02054277800000  3.15244437910000 -1.96285741190000
H  1.50424183880000  0.00630193310000  2.24192208910000
H  1.94841266270000  1.13142876760000  1.15878095750000
H -3.51479334850000  4.21224491260000  0.22218317470000
H -2.66704201860000  3.25570954270000  1.09536766540000
H  2.50438380920000  3.20021903280000  0.70226093030000
H  2.82667934570000  2.38128610840000 -0.56739339880000
H  1.74099361680000  5.41694897190000  0.54946709180000
H  1.84752327110000  4.47118105270000  1.92296248780000
H  6.13435905040000  3.61437590930000 -0.92216176000000
H  5.33865895430000  4.09100334430000  0.28248641910000
H  1.63723835290000  0.00450594200000 -3.04030833210000
H  1.23509626500000  1.39029225160000 -2.41280480000000
H  4.69542216340000  2.14015534430000  0.64983434170000
H  4.70892994320000  1.30142847050000 -0.63178320320000
H -0.46885237630000  0.95108386700000  2.10832150330000
H -1.07092786170000 -0.27704095560000  2.94044859730000
H -2.34787336970000  0.80770172720000  1.30656166510000
H -2.95676362970000  1.52482150550000 -0.04767078500000
H  2.73201398050000 -1.07567655740000  3.25377679340000
H  1.24583772930000 -1.32263665670000  3.75528450780000
H  1.95721806400000 -1.20498976970000  0.55697222870000
H  0.89784286770000 -2.27906364590000  0.70287123870000
H  0.08960119720000  4.85761086410000 -0.22383590560000
H  1.00434051690000  5.53380329590000 -1.30440008020000
H  4.41719356800000 -0.14809598470000  1.59692359140000
H  3.93984893640000 -1.55176895120000  1.67322176120000
H  0.40829079030000  2.90087473770000 -0.06954592640000
H -1.22713262610000  3.08046521990000 -0.01336892900000
H  2.51267678500000 -0.01048274040000 -1.16591718380000
H  3.52161893970000  0.28900666090000  0.00074656960000
H  3.82912287120000  4.37072314790000  1.67518544600000
H  3.96986730120000  2.80230131520000  2.36156594350000
H  3.69534788860000  0.62155691000000  3.11640358220000
H  3.02801228980000  1.78551690690000  3.90249639150000
H  0.43921811840000  3.40553294630000 -3.31801299190000
H  1.71944666570000  3.78987364900000 -2.47446987530000
H -0.24499714570000 -1.81257948370000 -2.27109982620000
H  0.33617021170000 -0.47941521220000 -1.98836400490000
H -1.68830562720000  2.18943568640000  2.99376414560000
H -0.86245218140000  3.17072408140000  2.25070581290000
H -0.09680250670000 -1.39412955400000  2.21590230480000
H -0.17597713810000 -2.57193972220000  3.17191155840000
H  2.69600193780000  4.56095802700000 -0.71099401490000
H  3.89500666810000  5.17469211440000 -1.34162812030000
H  0.47975207800000  1.56785942110000  5.34671359250000
H  1.63834576800000  0.71521227490000  4.45611078380000
H  1.08887222910000  2.53304693960000  1.85043627840000
H  1.31472402720000  2.64216362800000  3.38103004370000
81
Energy/monomer =  -0.139113  +-  0.00149021  eV
O -0.43806115200000 -0.52636968860000 -0.17019442250000
O  0.99283504770000 -1.59781955030000  2.02893753760000
O  0.78132151120000  1.31563524710000 -1.73758920380000
O  1.44813069830000  1.52180916910000  0.97869191170000
O -0.93784119140000  2.46303321580000  4.51931266360000
O  3.02040176740000  2.71343319870000 -0.48842916490000
O  3.20137037170000  3.04857762010000  2.21633751730000
O  1.21724663230000  5.44629317210000 -2.00689480410000
O  2.39018987280000 -0.52042036560000 -0.46087103030000
O  5.45461335080000  2.13600178860000 -0.67704563400000
O  4.97866385650000  0.94010039250000  4.22115293420000
O -0.50530084640000  0.44707919220000  2.39594838070000
O  5.37271851640000 -1.02928790210000 -0.04584938070000
O  4.06635500810000  0.79093115650000  1.40915309310000
O  2.51428419670000  5.23295614790000  0.80700541800000
O  4.18776293800000  0.18714434520000 -1.99318252710000
O  0.14423245760000  3.64711546410000  2.16634356160000
O  2.80350881250000  2.02784075830000 -3.49861384820000
O  4.86066888920000  4.58857982080000  0.27300738900000
O  5.87935060950000  3.02296237640000  2.18194427860000
O  0.26753872980000  3.80411759850000 -0.37312654550000
O  2.55420249730000  0.27319278610000  3.28525991690000
O  4.83916449460000 -1.54663536650000  3.22284333290000
O  3.44464750850000 -2.26752053740000  1.24019774060000
O  3.44258126860000  4.37058152150000 -2.44227094880000
O  6.63517262330000  0.52564850270000  1.48947761110000
O  1.50146523480000  2.49607444080000  3.99327942590000
H -0.72736221470000 -0.09182645770000  0.64986404610000
H -1.21344313430000 -0.74634992870000 -0.63508743730000
H  0.56251268080000 -1.33826536850000  1.17817335830000
H  0.48196578540000 -0.97002186660000  2.63515696940000
H  1.70006225070000  1.63513888480000 -1.48055251850000
H  0.57626041790000  0.52257218160000 -1.17550089500000
H  1.71251562700000  0.75027206490000  0.42888370350000
H  1.94379292450000  2.25427111170000  0.53598016090000
H  0.06510928030000  2.63282207340000  4.50138875650000
H -1.28359687250000  2.67374908520000  5.40454185010000
H  3.25199104500000  3.41116659850000 -1.15239451460000
H  3.85327092980000  2.13979655050000 -0.29215923350000
H  2.87920824440000  2.19851692870000  1.75593860900000
H  3.37873126470000  3.75548186690000  1.53284771370000
H  0.79366347860000  5.01191409090000 -1.19820663690000
H  0.64971803140000  5.22965373890000 -2.76958908330000
H  2.68727380450000 -1.27976422730000  0.12023187410000
H  3.15451317710000 -0.25161585430000 -1.09279355000000
H  5.41105270960000  3.09099624860000 -0.33154458150000
H  5.94810846920000  1.54863444130000 -0.05814052360000
H  5.10947873540000  1.79666171520000  3.71568250910000
H  4.00916976500000  0.84485675670000  4.09795895030000
H  0.31503270680000  0.88671165920000  2.03572529180000
H -0.90785599310000  1.11731953890000  2.98594360290000
H  4.95168178860000 -0.86663157760000 -0.92186959130000
H  4.95138701810000 -1.84758337640000  0.28961103640000
H  5.00409375880000  0.64639844400000  1.67759247090000
H  3.73034109380000  0.05167035320000  0.95692067460000
H  1.95532474600000  5.08313945290000  1.58438801430000
H  2.01698740510000  4.86662577120000  0.05630613930000
H  4.78426473420000  0.91316641280000 -1.64165139010000
H  3.66124314960000  0.54499699330000 -2.76225924700000
H -0.46580386470000  3.36348668370000  2.84029946910000
H  0.92727573880000  3.02759070120000  2.34632425310000
H  3.04258604140000  2.87809677720000 -3.03336949760000
H  1.84181119300000  1.87752221430000 -3.39010503420000
H  5.43930556440000  4.44444435620000  1.12724919390000
H  4.00541960690000  4.91841545110000  0.66590976930000
H  4.99018712690000  2.64680376550000  2.02935524270000
H  6.51623467940000  2.43932894050000  1.83665684310000
H -0.01178390160000  3.51052046870000  0.52261006100000
H  0.11980807570000  3.01938208670000 -0.93390536140000
H  3.24530321520000  0.47882011000000  2.59694015960000
H  2.08307329720000 -0.48183588800000  2.90202139550000
H  5.05423317320000 -0.63861358250000  3.63633857500000
H  5.22481815820000 -2.26049596100000  3.73588259270000
H  3.94605525810000 -1.88288703350000  2.08196466300000
H  2.53911015170000 -2.33726384260000  1.57120331050000
H  2.67560994710000  4.90358318840000 -2.45494773060000
H  4.08333406540000  4.87592438610000 -1.87251101600000
H  7.23788160180000  0.12512967110000  2.10314846980000
H  6.18814645400000 -0.16960325760000  0.94346272810000
H  2.28853441540000  2.91696020630000  3.51593038290000
H  1.75744310800000  1.48383472620000  4.06495063370000
81
Energy/monomer =  -0.10003  +-  0.0016097  eV
O  0.79931953450000 -1.17831205250000 -1.56274723110000
O  0.22175652530000  1.76971097440000  1.63917744610000
O  0.56796940680000  1.00723737740000 -3.87309509360000
O  0.19527864930000  1.57452015290000 -1.04156350330000
O -1.97641373480000  0.41696901520000  0.06580103150000
O  3.06282508350000  2.71745914300000 -2.70440062670000
O -1.12765480700000  4.94082936880000 -1.18223709190000
O  2.60709688130000  5.24947867070000 -2.78095986560000
O  2.42189733790000  0.60900848730000 -0.22567068930000
O  4.95742952460000  4.71173812030000 -1.33201297830000
O  4.94258360890000  0.28361827210000  1.16434520320000
O  0.11719949450000 -0.75831346890000  1.32730893780000
O  5.41159870260000  1.52712625180000 -2.78072267900000
O  1.62619015810000  3.62729877410000 -0.54195579090000
O -2.07474138640000  2.50603397990000 -1.89943927160000
O  2.68436278100000  0.04392176390000 -2.87585010220000
O -1.44128120000000 -0.15248609630000 -2.38652891510000
O  3.16738157400000  5.30541709900000  0.58664040800000
O  2.19008446480000  5.24752182860000  2.92829372340000
O  2.41609424760000  2.96532960250000  1.80048608710000
O  0.45452138290000  3.62968413240000 -2.79745717800000
O  0.13179647550000  4.45531892740000  1.39937146560000
O  4.80352616830000 -0.56008776050000 -1.39012887820000
O  2.44303542970000  0.10284866230000  2.28900647880000
O  1.19733007780000  6.15062654730000 -0.61482621660000
O  4.08937672820000  2.63420021240000  0.03199569720000
O -1.93914162270000  2.89642087120000  0.76264226780000
H  0.81172210910000 -1.26671221440000 -0.58655631160000
H -0.12936069630000 -1.03914701750000 -1.88495156860000
H  1.03253139820000  2.27822394460000  1.75989069740000
H -0.57371936290000  2.26777198270000  1.65844725790000
H -0.13033336930000  0.38137140410000 -3.55413791890000
H  1.39689275880000  0.41808328090000 -3.73903074340000
H  0.13713288080000  0.76442221120000 -1.67461948670000
H -0.52405522500000  1.58573759400000 -0.36988528330000
H -1.52582524720000 -0.30073705350000  0.56054929570000
H -2.29720494580000  1.17442880290000  0.77234998220000
H  2.73660323430000  3.14865375740000 -1.88611328190000
H  2.73627637680000  1.82949479590000 -2.63447818410000
H -0.69423716250000  4.42075486910000 -1.86774449540000
H -0.47138818590000  5.65363557340000 -0.94487601890000
H  3.51667936620000  5.29143133120000 -2.36883451790000
H  2.78697299490000  4.34020757130000 -3.14677579640000
H  2.18915136400000  0.30827124510000  0.68645422270000
H  1.56990165340000  0.95831151300000 -0.57780309680000
H  4.52750751780000  3.85307913920000 -1.16371252030000
H  5.81987079930000  4.85649543640000 -0.80276444860000
H  5.84624194900000  0.31504217770000  1.44255163390000
H  5.00532869090000 -0.05835893010000  0.17400153930000
H  0.17027012860000  0.21401348290000  1.27495727330000
H  0.98324356940000 -0.95578823970000  1.74657655160000
H  4.65246528120000  2.07136964750000 -2.63291304510000
H  6.11598787660000  2.18491980930000 -2.72736698600000
H  0.99664486320000  3.05757482850000 -1.08182276110000
H  1.26149356960000  3.56492321460000  0.36542469750000
H -2.49619760480000  3.31257711740000 -2.24473365930000
H -1.17546764940000  2.69748919300000 -2.07899192280000
H  3.56760941960000 -0.33980756980000 -2.89503289770000
H  2.04978050580000 -0.38790518760000 -2.26365801090000
H -1.78324259140000  0.56289758790000 -2.95270395640000
H -1.82171806660000  0.06038593150000 -1.45505137530000
H  2.55659431740000  4.63578600760000  0.20266010490000
H  4.13972565610000  5.12095126510000  0.26987849970000
H  2.68037759950000  5.73065721070000  3.62759630690000
H  2.66165559210000  5.53745518990000  2.04960974270000
H  2.44708238060000  3.75858202440000  2.40481010230000
H  3.17606645570000  3.12724084680000  1.14053122830000
H  1.17678843070000  4.19095854470000 -3.01233811020000
H  0.56860873060000  2.86648852800000 -3.45778270210000
H  0.62286754860000  4.82287292530000  2.10827344610000
H  0.22531756190000  4.97872581020000  0.57632510400000
H  3.87419988330000 -0.18201089740000 -1.15597726810000
H  5.25749826240000  0.20467803190000 -1.81024583500000
H  3.40581313730000  0.06439616890000  2.22186532830000
H  2.33864068750000  0.97331631070000  2.71047056170000
H  1.97550085050000  6.42929936410000 -0.10094217390000
H  1.62240752960000  5.78128031020000 -1.43654650650000
H  3.23163053260000  2.07360365290000 -0.09128894690000
H  4.61677727160000  1.87932366580000  0.48002539490000
H -2.00928061660000  2.95076343170000 -0.23803051930000
H -1.44745595590000  3.74534243390000  1.02520684250000
81
Energy/monomer =  -0.110881  +-  0.00146267  eV
O  0.97909356250000 -1.06401483790000 -0.63103066580000
O -0.93280516310000  0.47931608950000  0.53626145170000
O  3.19533854090000  1.36570360330000 -4.34655693960000
O  1.39426894770000  1.53934836790000 -0.25140272880000
O -1.21297505240000  2.13039152640000 -1.37647379590000
O  3.50898534400000  3.96164553420000  0.43474227120000
O  0.34904153960000  6.39123280720000 -2.08700044640000
O  2.14074342120000  2.75122934900000  2.00973810530000
O  2.95266868910000  2.78939113210000 -1.96123778490000
O  2.45612115270000  6.25906465220000 -0.21150215660000
O  1.00644522670000  0.68811037840000  2.87010492990000
O  2.63285895230000 -0.47025522600000 -2.53244802430000
O  1.24382519800000  5.21017046380000  2.26091876290000
O  0.98859319110000  3.99048803330000 -0.75619699940000
O  2.81287268090000  5.52285822150000 -2.73279426550000
O  4.22248730270000  0.63917682930000 -0.74951923720000
O  0.81987594440000  1.35609828380000 -2.87857374040000
O  0.13075184110000  8.03539031770000 -0.24025060730000
O -0.68696524210000  5.68879684960000  0.74520756200000
O -2.26702548640000  1.55021048480000  2.60373575520000
O  1.71050466810000  3.71097711940000 -4.07000166260000
O -2.90469021840000  4.01019515700000  0.05376771100000
O  5.71783846940000  2.60654814790000 -0.68104733150000
O  2.74077027300000 -0.65448621420000  1.32246511540000
O  4.94225598980000  4.70931518470000 -1.87110693600000
O -0.37316840210000  3.12508846860000  1.49418909360000
O -0.59082092170000  4.02461217890000 -2.92894122600000
H  0.02708963560000 -0.94506889900000 -0.35658149190000
H  1.10772856990000 -0.05013755410000 -0.52980698850000
H -0.08158240230000  0.93689619730000  0.66324260720000
H -1.31617686710000  0.47804110790000  1.41237774250000
H  3.14933548670000  0.46815279690000 -3.79026399850000
H  3.96997124080000  1.24415292780000 -4.95108566690000
H  1.85342599100000  1.54566974000000  0.61319444270000
H  0.81609035560000  2.30158719720000 -0.34040625550000
H -0.49280885900000  1.83321622230000 -2.00215879210000
H -1.20878957270000  1.46628624990000 -0.60365396860000
H  4.49052306740000  3.86519545680000  0.11358979750000
H  3.12051481910000  4.86250179100000  0.39641609100000
H -0.25386398970000  5.64901404840000 -2.45623989390000
H  1.23570915590000  6.17028819100000 -2.48398670980000
H  2.74280611290000  2.99058996190000  1.24856560190000
H  1.87293514910000  3.71470210580000  2.26741882700000
H  2.98736347070000  2.54134001850000 -2.91998439690000
H  3.25976805510000  1.92576606990000 -1.62219125710000
H  1.69641259110000  6.82444619130000 -0.15493082140000
H  2.70580668940000  6.21393803080000 -1.15047177690000
H  1.63328091110000  1.42982725750000  2.59324101890000
H  0.59823674400000  1.16305178640000  3.61969699560000
H  1.77072599460000 -0.06192549590000 -2.67433744520000
H  2.58478672620000 -1.27757136530000 -1.98474977500000
H  0.37894398080000  5.38658740820000  1.84850921920000
H  1.88160041980000  5.50808745830000  1.60807457670000
H  0.96009168100000  5.07083583820000 -0.72097312550000
H  1.94677109940000  3.80639585880000 -0.88238874610000
H  2.41387173260000  4.72145035820000 -3.03995489390000
H  3.84133864730000  5.44672834260000 -2.70457357500000
H  3.77847525720000  0.32525856210000 -1.53395992580000
H  3.63587646730000  0.36328995700000  0.04820567550000
H  1.17754671410000  2.06004758500000 -3.41787067680000
H  1.11383542500000  1.69461147520000 -2.03219373930000
H  0.20258724520000  7.56088425420000 -1.10962474150000
H -0.57414927060000  8.69058636240000 -0.40234648020000
H -0.52275674480000  6.62905140800000  0.49927812500000
H -1.66285172460000  5.53284512290000  0.75638852030000
H -2.56905403850000  1.77157780540000  3.47965674370000
H -1.59799032590000  2.21479147290000  2.31727780920000
H  1.83235844360000  2.99679187570000 -4.71305603300000
H  0.71477248950000  3.88128132820000 -3.98319852770000
H -2.27548855530000  3.42531838200000 -0.41945298950000
H -3.33389850110000  3.50515111520000  0.71280910240000
H  5.08902598170000  1.82738145420000 -0.80650743220000
H  6.41460766560000  2.20091219420000 -0.15559791210000
H  1.97619853960000 -0.35738003940000  1.87870794000000
H  2.25292920610000 -1.08798895160000  0.60796216450000
H  5.65304260300000  4.08886495230000 -1.70662927160000
H  4.13105406650000  4.05638622660000 -1.79304332830000
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H -1.40334047350000  3.60374359620000 -2.55732780650000
