27
Energy/monomer =  -0.292223  +-  0.00272368  eV
O -1.09072330170000 -0.82521991150000 -0.92846074150000
O -0.15308470830000  2.56136169490000  0.87587884020000
O -0.67566736090000  1.52598628230000 -2.20164635940000
O -2.13942409830000  0.55318358960000  1.18509884130000
O -1.92888221020000  4.76264399200000  0.83546282660000
O -3.65956269420000  2.67021416690000 -0.11048272000000
O  1.11609233530000  4.12965128700000 -1.32113573600000
O -2.97217829170000  3.20056123410000 -2.62917866360000
O -1.28051027890000  5.21166449560000 -1.81136207950000
H -1.47361380640000 -1.31806041560000 -1.68986362960000
H -0.86865843180000  0.06961877810000 -1.26698149520000
H -0.71629330040000  3.35999921850000  0.84710177740000
H -0.83918379860000  1.85727522500000  1.08045301580000
H -0.35719482620000  2.19472572110000 -1.56121401980000
H -1.46230595660000  2.01908913230000 -2.55542035340000
H -1.85161957760000 -0.17301659580000  0.59438124320000
H -2.65031459310000  0.17548336980000  1.88332460940000
H -1.66407056140000  4.99921133970000 -0.10464684370000
H -2.14836429810000  5.51601735570000  1.33375533810000
H -3.15315815440000  1.90881782190000  0.26405629650000
H -3.28149101920000  3.49995852770000  0.28312916290000
H  1.58094595560000  4.95713530170000 -1.08156729040000
H  0.96492665820000  3.67615450420000 -0.48093889180000
H -3.34483116140000  2.99504802860000 -1.72815061680000
H -3.75675183240000  3.15016632060000 -3.21421802040000
H -0.40454342650000  4.80320722590000 -1.91643125540000
H -1.84292192180000  4.66558838650000 -2.42453138310000
27
Energy/monomer =  -0.306846  +-  0.0029365  eV
O  1.17585043620000  0.03104540430000 -0.74888017950000
O -1.02999510150000  1.87172768050000  1.67531707250000
O  0.15159410440000  2.53471871560000 -1.40067846300000
O -1.26960228020000 -0.63825082930000  0.37686869930000
O -3.85964289920000  2.57234307660000  1.34762379550000
O -3.25624674500000  0.86883358220000 -0.68861544580000
O  0.07666500120000  4.21601429150000  1.09608001280000
O -2.61532956950000  3.38688152250000 -1.75577742270000
O -2.67163515450000  4.88768540440000  0.62454960270000
H  2.05192857630000 -0.04557626090000 -1.14974150730000
H  0.77990478670000  0.83356701760000 -1.13909916200000
H -1.96030743980000  1.92944326850000  1.91441071490000
H -0.91070842000000  1.10572965300000  1.05675410330000
H  0.50256857970000  3.15503497340000 -0.67903188830000
H -0.70836221240000  2.87255850440000 -1.65205723490000
H -0.37515169750000 -0.75814200370000  0.00510180120000
H -1.43416660850000 -1.40730801830000  0.90909086580000
H -3.41938293070000  3.45721291710000  1.11991147450000
H -4.77331225910000  2.79582676240000  1.49231050340000
H -2.57416739290000  0.20229418620000 -0.45461750710000
H -3.65142013140000  1.15654020690000  0.15088581620000
H  0.70396345570000  4.42066371160000  1.77853041960000
H -0.33337332990000  3.37451841290000  1.43224949530000
H -2.87358653100000  2.51233861440000 -1.22680125210000
H -3.23317914550000  3.39204916860000 -2.49923944720000
H -1.75356074410000  4.96902049210000  0.95064198410000
H -2.53711325710000  4.64823357330000 -0.31726924680000
27
Energy/monomer =  -0.297244  +-  0.00334786  eV
O  0.75415013780000 -1.16195404710000 -1.55503940710000
O  0.29026141770000  0.70892625570000  1.98319579570000
O  0.36681658230000  1.54071818840000 -1.99689224180000
O  0.27591008340000 -1.90330489980000  1.01298784830000
O -2.46064955650000  0.74561377190000  3.08377364370000
O -2.47069669660000 -1.24409995550000  0.81890971980000
O  0.64058673100000  2.91719267630000  0.38705039010000
O -2.29403846410000  0.59857168110000 -1.27027194690000
O -2.13421253400000  2.49403885900000  1.01215305810000
H  0.91078149360000 -1.50017952210000 -2.45647462200000
H  0.68245358730000 -0.14766878100000 -1.60651574590000
H -0.54515233730000  0.74607370500000  2.51160719610000
H  0.34577559490000 -0.18256967070000  1.55382988500000
H  0.49006047660000  2.30607119000000 -1.39451361870000
H -0.55535773450000  1.21230321800000 -2.00068504490000
H  0.46883667630000 -1.83699148400000  0.03258883460000
H  0.90384304270000 -2.66963263630000  1.24988840840000
H -2.43781780480000  1.38368173290000  2.31899816510000
H -3.17848942830000  1.17972001600000  3.56693463880000
H -1.58911657190000 -1.62615630300000  0.78388969380000
H -2.57437412820000 -0.92044061890000  1.71141167300000
H  1.47707651820000  3.35472471090000  0.65276093810000
H  0.54647269750000  2.15902840480000  0.98912714650000
H -2.40048621250000 -0.11712570250000 -0.61472114380000
H -3.19784985580000  0.66563467950000 -1.61980831380000
H -1.27141233070000  2.90951022350000  0.96838643400000
H -2.15388913860000  2.01414331310000  0.16090064470000
27
Energy/monomer =  -0.286701  +-  0.00323155  eV
O  0.46327826900000  0.91245840510000 -2.31379946540000
O -1.41836012860000  0.55349797380000  1.97299192920000
O  0.55593790740000  3.38436468690000 -1.07954515110000
O -1.58666084200000 -0.08908899330000 -0.98696618470000
O -3.62929511920000  1.94533299380000  2.61377044550000
O -3.50665582680000  2.15378075420000 -0.39732797700000
O  0.64029102320000  2.31116787590000  1.89882590410000
O -2.06899272740000  4.50559464060000 -0.76146267160000
O -1.63342866540000  3.73223519660000  2.15148217860000
H  1.32906665320000  0.84753985840000 -2.77589332990000
H  0.53343820850000  1.74188893290000 -1.78643451620000
H -2.24774628030000  0.99881559740000  2.26516199320000
H -1.56691474300000  0.27924486680000  1.01367054040000
H  0.62857979880000  3.18461745550000 -0.16755725860000
H -0.23811070980000  3.96370629170000 -1.05306206090000
H -0.77966173590000  0.15796927170000 -1.42367678820000
H -1.44609345370000 -1.02580332430000 -0.88541098460000
H -3.00665191230000  2.76297956400000  2.56171346070000
H -4.09099099490000  2.08024603140000  3.50190924610000
H -3.08468301650000  1.45244248930000 -0.93779015620000
H -3.49996942560000  1.73695529990000  0.49972229610000
H  1.06494000260000  2.28515834350000  2.74226973290000
H -0.05182828220000  1.61143043900000  1.89973302550000
H -2.64964347500000  3.69599170080000 -0.68378269980000
H -2.60082603430000  5.11968312620000 -1.30545575680000
H -0.68672615020000  3.42914446430000  2.09081040660000
H -1.72478816740000  4.39925685760000  1.45315678740000
27
Energy/monomer =  -0.281062  +-  0.00289189  eV
O  1.25228786900000  1.28106559190000 -1.61577154550000
O -0.28611162350000  0.77298515690000  2.37802382010000
O  0.33283323950000  3.65992323200000 -0.65067886590000
O -1.24723031380000  0.50061808330000 -0.30514766310000
O -2.61325176270000  2.41607100150000  3.11248003130000
O -3.22654486560000  2.30711000850000  0.50063867730000
O  0.96723525420000  3.30186367800000  2.07058883470000
O -2.34022852080000  4.52345459820000 -0.77619195890000
O -1.34371712660000  4.59164507860000  2.17377594890000
H  1.62537467600000  1.38974538040000 -2.51822981260000
H  1.11016728870000  2.19254286990000 -1.31020592280000
H -1.14553888800000  1.14827894290000  2.60732805490000
H -0.52523162660000  0.35198344850000  1.52280026080000
H  0.52294305140000  3.87416270070000  0.32677118520000
H -0.55928017870000  4.11973319010000 -0.86269473750000
H -0.48080276960000  0.95841763530000 -0.70903609680000
H -1.38124814500000 -0.24627570770000 -0.91977376970000
H -2.27772774180000  3.28427960060000  2.87725838690000
H -3.35643473820000  2.48194054090000  3.69522060060000
H -2.64338048340000  1.56125404540000  0.22174621360000
H -3.16744300270000  2.38965737800000  1.49069858190000
H  1.91908022150000  3.24339568780000  2.35800895160000
H  0.68692238720000  2.34954980800000  2.13643507680000
H -2.73018551490000  3.70982487430000 -0.34776209090000
H -2.95576419900000  5.22914497340000 -0.59317321100000
H -0.45982610880000  4.27411328070000  2.08675098540000
H -1.67831336130000  4.84716136240000  1.25849419880000
27
Energy/monomer =  -0.284057  +-  0.00249003  eV
O  0.34184258520000  0.31328042160000 -1.50585867220000
O -1.34526117030000  0.89523185990000  1.92957838380000
O  0.70520498710000  3.03629359290000 -1.05133874010000
O -0.70515651530000 -1.39877238400000  0.36227423680000
O -4.17945676620000  1.63703462310000  0.77773974940000
O -2.44342817550000  1.18728080260000 -1.49186293190000
O  0.17917387630000  2.94836025520000  1.62621959950000
O -1.90144845990000  3.81175798370000 -2.18678865560000
O -2.34603170500000  3.72225704810000  0.44710813780000
H  0.78679828780000  0.17404053690000 -2.36666832280000
H  0.59370569930000  1.27144708180000 -1.30889113200000
H -2.31599605490000  1.09769263880000  1.93417215480000
H -1.27305556310000 -0.01225264210000  1.46973935600000
H  0.65232175340000  3.20874711440000 -0.08433417080000
H -0.01832377700000  3.55908817310000 -1.48931300870000
H -0.03376112020000 -1.04021743620000 -0.26286529610000
H -0.25820249880000 -1.91583909430000  1.02893495680000
H -3.64180995440000  2.47253296650000  0.59147190070000
H -4.92368764240000  1.61386543670000  0.09195901950000
H -1.63156793950000  0.61123838260000 -1.46679189570000
H -2.98595217180000  0.90300651690000 -0.74056125340000
H  0.53262229000000  3.12931840850000  2.49226186910000
H -0.43717070360000  2.16263843290000  1.70506671300000
H -2.15075711510000  2.88973212600000 -1.97460592780000
H -2.33226914630000  3.92059059500000 -3.06308205160000
H -1.47105797150000  3.49996379790000  0.75872584980000
H -2.32346832170000  3.97386757000000 -0.46589876030000
27
Energy/monomer =  -0.295794  +-  0.00351806  eV
O  1.06551483580000 -0.31391427670000 -1.47261249100000
O -0.68262701990000  0.54886920470000  1.25321393770000
O  0.28447526180000  2.17678545270000 -2.39598297390000
O -0.97751861360000 -1.71492084800000 -0.45351271110000
O -3.44026348760000  1.30434841750000  1.43455345540000
O -3.09318771290000  0.18282713940000 -1.12854283220000
O  0.37827388730000  3.04753900610000  0.57066226820000
O -2.52978844530000  2.16983764820000 -2.77900615910000
O -2.62821984830000  3.63120383680000  0.17664466210000
H  1.64501001990000 -0.75209708820000 -2.13006962800000
H  0.89539740770000  0.54696544850000 -1.91783743630000
H -1.63413666650000  0.51030277160000  1.54615095340000
H -0.56878071440000 -0.24921167230000  0.70837772330000
H  0.54126170630000  2.50822508160000 -1.54245817820000
H -0.69296903110000  2.14951587040000 -2.48099376670000
H -0.17642587540000 -1.44096024520000 -0.99934616350000
H -0.75843420630000 -2.65066199240000 -0.26376274170000
H -3.35882779960000  2.13651976160000  0.92902986960000
H -4.12383315210000  1.39580454240000  2.09933292370000
H -2.42225985910000 -0.53901263760000 -1.07618470660000
H -3.42466948340000  0.27899198220000 -0.19217490250000
H  1.23985675450000  3.14015392780000  0.97129013470000
H  0.05063168820000  2.16039537150000  0.92131261590000
H -2.87343830210000  1.36413260150000 -2.27845372230000
H -2.61453030260000  1.98719592520000 -3.74998466860000
H -1.66005579820000  3.67140690870000  0.17941649080000
H -2.80139214430000  3.46028429980000 -0.74670977410000
27
Energy/monomer =  -0.27102  +-  0.00277201  eV
O  1.61210891820000 -0.98516658620000 -1.33173723800000
O  0.31378022720000  2.00264786250000  1.54496886390000
O  2.36564864000000  1.36497757700000 -2.50519393780000
O  1.68610439910000 -0.38987499680000  1.30168716320000
O -2.23312837600000  1.73378218410000  0.41301120620000
O -1.14222493250000 -0.46002576790000 -1.27949534310000
O  1.73354719790000  3.17368255530000 -0.28882461370000
O -0.67662835110000  1.10364591310000 -3.45774228310000
O -0.82378315570000  3.26399413970000 -1.55762948760000
H  1.61936414560000 -1.55241809190000 -2.11457808330000
H  1.85746450310000 -0.06086443230000 -1.67865169990000
H -0.54682859660000  1.70323477650000  1.30133707810000
H  0.72838333760000  1.06111741660000  1.77865734700000
H  2.32691099050000  2.08928706300000 -1.86291355250000
H  1.57247205520000  1.42514949390000 -3.03250228130000
H  1.66993700550000 -0.76753697720000  0.36304628610000
H  2.56340078990000 -0.57479723410000  1.63871424570000
H -1.81404167990000  2.26995197050000 -0.33057778190000
H -2.97648558920000  2.28017204810000  0.61259396560000
H -0.30914206420000 -0.91543238370000 -1.01728606850000
H -1.42635194950000  0.04320227580000 -0.51348530970000
H  1.94369366530000  4.02131614360000  0.08214113670000
H  1.30343441500000  2.65963662620000  0.44573164820000
H -0.74739901840000  0.45173279080000 -2.74042171410000
H -1.58348066650000  0.90335194700000 -3.90059608110000
H  0.12534936300000  3.25436412950000 -1.19549147080000
H -0.76327454430000  2.81602382760000 -2.40894597600000
27
Energy/monomer =  -0.284456  +-  0.0035327  eV
O  1.71547306470000 -2.02514685510000  2.70132666770000
O -1.04156509330000  0.61838522950000  1.65972349180000
O  2.21270481590000 -0.71155234600000  0.38720041450000
O -0.99757750080000 -2.16641357530000  2.54098929770000
O -3.07692008580000  0.22264569540000 -0.08880648680000
O -2.03451144670000 -2.26603155820000 -0.03823958670000
O  1.05974212480000  1.76270401850000  0.42842267990000
O  0.19693203910000 -1.97649840470000 -1.37239131420000
O -0.91351142480000  0.58199046790000 -1.52262361680000
H  2.38035633090000 -2.68583095740000  2.75875273180000
H  1.93240182130000 -1.52731713900000  1.82779648230000
H -1.74154264660000  0.32858200220000  1.02257917270000
H -0.97379354070000 -0.18550762960000  2.29810792940000
H  2.10150251650000  0.26117631560000  0.47803580870000
H  1.45139917490000 -1.01232390900000 -0.14836693850000
H -0.01118708860000 -2.23991714290000  2.58264926060000
H -1.36169871000000 -2.27361350250000  3.42912458000000
H -2.30770255940000  0.50549840440000 -0.62356696320000
H -3.69051818820000  0.96225036560000  0.04799414360000
H -1.69002276180000 -2.43205098590000  0.86902945610000
H -2.61779187740000 -1.46705625410000 -0.02192878240000
H  1.31759524640000  2.65844173060000  0.62076477860000
H  0.23124244720000  1.51611897950000  0.96421113430000
H -0.69953016100000 -1.95384909850000 -0.85123603900000
H  0.34016501980000 -2.94398182010000 -1.51233541030000
H -0.20304523270000  1.11357734650000 -1.10177723850000
H -0.60371354390000 -0.31072769710000 -1.75718791560000
27
Energy/monomer =  -0.279511  +-  0.00372631  eV
O  1.67290851120000 -0.41843274580000  1.14748898590000
O -1.09477919210000  0.65338094330000  0.60115087360000
O  2.81711398560000  1.43887128920000 -0.54972547400000
O  1.42063914420000 -2.87781049730000  2.25993444130000
O -1.94357810370000 -1.30094526380000 -1.16024839320000
O  0.52409535920000 -2.59158345440000 -0.18096186580000
O  0.19986912410000  1.98329600430000 -1.23550108970000
O  1.87135520240000 -1.87197808950000 -2.48775700460000
O -0.41711537520000 -0.28589729780000 -2.86425388400000
H  1.21612243560000 -0.99555608410000  0.45200940230000
H  2.06950250980000  0.29618050950000  0.67929226740000
H -1.66553208940000 -0.13200162870000  0.29855420780000
H -0.32881238060000  0.18261678040000  1.07953758200000
H  1.89926064880000  1.65059183160000 -0.92067899230000
H  3.10034071020000  0.67405762510000 -1.07167957610000
H  1.72940459710000 -1.95696101740000  2.14158094910000
H  1.43316991120000 -3.02113845490000  3.21094211520000
H -1.46635732850000 -0.83569940250000 -1.93640464510000
H -2.79540875800000 -1.52739562450000 -1.50111072080000
H  0.71097188040000 -2.82401714150000  0.72636850260000
H -0.43609686960000 -2.56955791910000 -0.30625140010000
H  0.17701957610000  2.92200417370000 -1.00694916420000
H -0.32886547740000  1.56463524220000 -0.51529336130000
H  1.39481100830000 -2.37256676490000 -1.78123359840000
H  2.28891295290000 -2.47486133540000 -3.06292424380000
H -0.16794464780000  0.61613366120000 -2.62006759130000
H  0.40248542030000 -0.81275394980000 -2.69258348460000
27
Energy/monomer =  -0.269842  +-  0.00334971  eV
O  0.70739544750000  0.04531923570000  0.24460116470000
O -1.88398196200000  0.44641658200000  0.43045809810000
O  0.19017546880000 -0.09736564560000 -2.68102386280000
O -1.49626239350000  0.20728051130000  3.29799421730000
O -2.03156891960000 -2.31010033650000  0.26128877510000
O -0.36619081100000 -2.19993883590000  2.50608479150000
O -2.31606256760000  1.12192717070000 -2.32722981740000
O  1.61486905380000 -2.87410950840000  0.95586597650000
O -0.04898995480000 -3.10335439560000 -1.54963642490000
H  0.87946285950000 -0.81750521820000  0.70010867900000
H  0.76365357340000 -0.01423222120000 -0.71045837240000
H -2.02881990120000 -0.47881156640000  0.52381509440000
H -0.87380963790000  0.49058584780000  0.37140343790000
H -0.70939966310000  0.24119022280000 -2.48199899250000
H  0.25872346320000 -0.10820224740000 -3.64535782670000
H -1.36267394460000  0.83442033740000  3.98370272960000
H -1.83699008050000  0.62826733340000  2.44177545540000
H -1.43527603740000 -2.54565394660000 -0.48843707170000
H -2.92989417380000 -2.64667918650000  0.17281029330000
H -0.61977347490000 -1.46883178320000  3.08259088810000
H -1.09040745750000 -2.29711253610000  1.84837747510000
H -2.83213406870000  1.91910597780000 -2.32466043420000
H -2.44199001970000  0.79128222430000 -1.41403405390000
H  0.91461260140000 -2.74759247490000  1.69460773380000
H  2.27786546590000 -3.28130718620000  1.52046129730000
H  0.08272477780000 -2.34565706900000 -2.19559046330000
H  0.74354661200000 -3.08550877980000 -0.98849797160000
27
Energy/monomer =  -0.279086  +-  0.00318713  eV
O  0.35413334790000 -1.68174514100000  0.34273626860000
O -1.48954122660000  0.30194326830000  0.83217500540000
O -1.60886678440000 -3.28683471570000 -1.05033606390000
O -0.37845937220000  1.91379905380000  2.96574194110000
O -2.82116918740000 -1.37532085480000  2.69034984860000
O -0.44201018090000 -0.96263310320000  3.95543012750000
O -2.99543666270000 -0.98305721840000 -1.31569626480000
O  0.30418528260000 -3.21309655150000  2.60073898980000
O -2.15494339280000 -3.78910512420000  1.72125917530000
H  0.52622710980000 -2.45259905390000  0.93119338550000
H  0.00298236460000 -2.17354121220000 -0.46278117640000
H -2.14978943170000  0.01764372860000  1.48069941250000
H -0.92897437480000 -0.52216801370000  0.57937595190000
H -2.32653302480000 -2.62794543800000 -1.14315263620000
H -1.96716966510000 -4.13366615400000 -1.40828823730000
H  0.18934390730000  2.66044156970000  2.75077790140000
H -0.69960243050000  1.56620779600000  2.06202005130000
H -2.56980350890000 -2.27437170030000  2.34428831570000
H -3.68797604840000 -1.46405256170000  3.08769346650000
H -0.29317669150000 -0.03694572010000  3.82324517290000
H -1.36801757040000 -1.14127447120000  3.65224856310000
H -3.32421477700000 -0.60707979700000 -2.13234815200000
H -2.43000737310000 -0.35553126160000 -0.82676120300000
H  0.28803410410000 -2.32610755380000  3.08401383450000
H  0.80088156220000 -3.78979710210000  3.17130833390000
H -2.19662763300000 -3.64337419080000  0.74852454970000
H -1.18617599270000 -3.71224567610000  2.04447050370000
27
Energy/monomer =  -0.243187  +-  0.00308779  eV
O  0.36644537090000  0.53425712970000  0.93772917410000
O -2.64788068030000  0.72454704360000  1.19617114720000
O -2.03914198900000 -1.78812067690000 -2.10395791690000
O -2.39977414390000  1.71809637330000  3.83135362790000
O -3.34420575900000 -2.34355082480000  2.98001608940000
O -1.18183294360000 -0.82978871090000  4.02733174280000
O -3.02421765940000  0.65745949180000 -1.74544915070000
O  0.22759142150000 -1.86507448020000  1.97143395220000
O -2.10478069370000 -2.01542397020000  0.65760007020000
H  0.10825585420000 -0.33762985450000  1.31615940600000
H  0.72764567900000  1.04039675690000  1.67239463090000
H -2.33790775070000 -0.25655134560000  1.25488020720000
H -1.76436738030000  1.19028984200000  1.10113294460000
H -2.46762325230000 -0.86633863640000 -2.08565484200000
H -2.67476249480000 -2.33324936960000 -2.47711506110000
H -3.30783016790000  1.97426610580000  4.04476647250000
H -2.53278037070000  1.42107388460000  2.91007332610000
H -3.06962612560000 -2.41581119310000  2.04667655740000
H -3.16612711470000 -3.26249015060000  3.34714313310000
H -1.50910510260000  0.11569316910000  3.96403736700000
H -1.99357482070000 -1.35339512690000  3.80728660690000
H -3.35544029330000  1.42972307480000 -2.21096604870000
H -3.10010510730000  0.80711643830000 -0.77831102100000
H -0.03288088990000 -1.37271302000000  2.80872239340000
H  1.06890982280000 -2.25941687150000  2.16249512700000
H -1.98731569880000 -1.99033004760000 -0.34461681520000
H -1.24003128250000 -2.13092939280000  1.10537523730000
27
Energy/monomer =  -0.259048  +-  0.00304828  eV
O  0.38013112900000 -1.78602564410000  0.14618291620000
O -1.27502545850000  0.18262959900000 -0.31857083430000
O -3.15543913580000 -3.02929086900000 -2.53508375860000
O -0.42804655280000  0.08440348120000  2.46335311430000
O -4.32046905600000 -1.49916022760000  2.41679762400000
O -2.00761766590000 -1.92499217530000  3.73834602170000
O -1.78304744190000 -0.63377517450000 -3.06328186530000
O -1.13045044330000 -3.72123970240000  1.76912767330000
O -2.91968470900000 -2.14390931090000  0.18699934280000
H  0.16009419370000 -2.38435422680000  0.86870084510000
H  0.17821644570000 -2.41773986480000 -0.58467898620000
H -2.06900167580000 -0.37506241800000 -0.22461075380000
H -0.48426619720000 -0.36235296620000 -0.18332056470000
H -2.69057105090000 -2.28191691850000 -2.88297027430000
H -3.90537088700000 -3.19769608480000 -3.11596010310000
H  0.51855288080000  0.23865363120000  2.59578275780000
H -0.60065637400000  0.28864558520000  1.51667430930000
H -3.84352177030000 -1.58259480390000  1.52592171520000
H -5.25029380000000 -1.40197324460000  2.21860589540000
H -1.44942768230000 -1.19314252490000  3.43790583150000
H -2.94702946360000 -1.85918412020000  3.51490268030000
H -1.71667517840000  0.07534907310000 -3.70815922430000
H -1.55655731490000 -0.28434926540000 -2.21597743480000
H -1.37549157990000 -3.15879423760000  2.57078411960000
H -0.92994725230000 -4.65287286220000  2.00240678140000
H -3.15439414580000 -2.47049130590000 -0.72024015100000
H -2.16215184360000 -2.66645565860000  0.55271075930000
27
Energy/monomer =  -0.221931  +-  0.00374868  eV
O -0.35346839060000 -0.97079477880000  0.58362546050000
O -2.47722527050000  0.07766835580000 -0.88884876390000
O -4.89752303830000 -1.45331277670000 -2.92576983470000
O -2.57180297940000  0.11245776820000  1.97635950170000
O -5.76768482540000 -2.69831139530000  1.50761255290000
O -3.19237888530000 -2.80349997760000  2.74180364940000
O -3.94662598680000  1.20435949910000 -2.65936087730000
O -1.81826732520000 -3.34062601530000  0.59521474200000
O -3.94410652390000 -2.18771464910000 -0.54560289720000
H -0.74678970440000 -1.92285463160000  0.63795688990000
H  0.14691556230000 -0.92926953630000  1.43513728410000
H -2.89220324650000 -0.82800747330000 -0.98905953880000
H -1.57180758990000 -0.10140131230000 -0.49826438840000
H -4.71436269240000 -0.45481202560000 -2.84392441470000
H -4.47036251190000 -1.76154277070000 -3.74520762690000
H -1.66305534060000 -0.10408380940000  1.70835222010000
H -3.03101492590000  0.14001838960000  1.08113491800000
H -5.21399953820000 -2.54297966160000  0.76634691160000
H -6.02284575050000 -1.82963434630000  1.87387858100000
H -3.24885252980000 -1.84729495360000  2.78299221390000
H -4.06691612570000 -3.12198251690000  2.40161467570000
H -4.34682037090000  2.01780081890000 -2.53253510340000
H -3.26986619200000  1.06759372020000 -1.97990784520000
H -2.15776009620000 -3.15837201440000  1.52181295540000
H -1.98265718410000 -4.27597263710000  0.53253031320000
H -4.25591084470000 -2.39390813410000 -1.46303683020000
H -3.15246188940000 -2.70837663440000 -0.38162212450000
27
Energy/monomer =  -0.244435  +-  0.00316925  eV
O  0.82586122070000 -1.32796528110000  0.99845351050000
O -0.70665214420000  0.77186887640000  0.81244179250000
O -2.46541953930000 -0.89736717160000 -2.24549949320000
O -2.49042638090000  1.06510273480000  3.31037959550000
O -5.19018869990000 -0.75494846990000  2.15976058530000
O -3.45852918190000 -1.59861359250000  4.22376289810000
O -0.86247399390000  1.34416571010000 -1.85943730700000
O -1.85522391830000 -2.95403154450000  2.22907866800000
O -2.93759732940000 -1.04348112330000  0.45249021790000
H  0.23354815980000 -2.09920847240000  1.23640281800000
H  1.35795507550000 -1.68030859400000  0.26932619840000
H -1.33186045050000  0.27075094330000  0.22817348630000
H -0.00417901450000  0.15178011240000  1.00194724710000
H -1.88276144240000 -0.03514382840000 -2.29960884450000
H -2.53195176190000 -1.19472949020000 -3.13919759190000
H -1.98186441760000  1.73998801290000  3.74973360370000
H -2.06206121640000  0.83278942030000  2.45380572580000
H -4.42233851750000 -0.94025057750000  1.57818359700000
H -5.29018913210000  0.21328861820000  2.05014625640000
H -3.11283476520000 -0.66914272360000  4.16620653670000
H -4.28446886580000 -1.54845075830000  3.75620320480000
H -1.21702946560000  2.22940013610000 -1.94766683580000
H -0.41117427560000  1.35496656060000 -0.97245696440000
H -2.36750348050000 -2.60371700000000  2.96208632840000
H -2.01852034770000 -3.90543855520000  2.27355261790000
H -2.85165591630000 -1.31924316900000 -0.46913117800000
H -2.44487892690000 -1.72638731200000  0.97908574320000
27
Energy/monomer =  -0.28095  +-  0.00268924  eV
O -0.83338895320000 -1.92782711250000 -0.96561546900000
O -1.46744288270000 -0.15443519120000  1.03274223240000
O -3.23367799140000 -0.84869630180000 -1.95625979720000
O -0.81541894000000  0.19470697210000  3.78887429170000
O -3.82837139930000 -0.90157219580000  3.42871071760000
O -1.61697493760000 -2.40803531920000  3.51502235510000
O -1.88587686170000  1.56619040680000 -1.36817560670000
O -1.80211291110000 -3.58448835330000  1.08136857380000
O -3.86231703010000 -1.60722797730000  0.70235082660000
H -0.87542765890000 -2.71562198090000 -0.34763444040000
H -1.72321066880000 -1.81476553750000 -1.31184987400000
H -2.31399334420000 -0.64853354730000  1.05560881980000
H -0.82924453600000 -0.62810257440000  0.46842030510000
H -2.81771321150000 -0.01763024810000 -1.63635529780000
H -3.23988340600000 -0.73033432750000 -2.93881908240000
H -0.05697618000000  0.28860667930000  4.37514691580000
H -0.55441312790000  0.42632838090000  2.90084089260000
H -4.03930058530000 -0.91794508120000  2.47521528910000
H -3.52904795320000  0.00150843050000  3.61177269570000
H -1.26136852030000 -1.50813016480000  3.42033888530000
H -2.57160824180000 -2.21041291820000  3.51996539840000
H -2.09318212270000  2.49307836530000 -1.17086767210000
H -1.58910720920000  1.15799135900000 -0.51659316140000
H -1.60916068210000 -3.27972648400000  2.00459084820000
H -1.93655696870000 -4.51654613360000  1.18800607830000
H -4.05346536100000 -1.16394894220000 -0.15676692910000
H -3.37447045340000 -2.43869514510000  0.59048706560000
27
Energy/monomer =  -0.25253  +-  0.00322607  eV
O -1.36183754160000 -1.83217783540000 -1.26344932470000
O -0.17372909860000 -0.39095718590000  0.97787876150000
O -2.54724938000000  0.98603688880000 -1.44632016740000
O  1.32675129210000 -1.50570530030000  3.16729061620000
O -3.48378576860000 -0.02698109520000  4.11075720210000
O -1.67629778670000 -2.41226598190000  3.85288201690000
O  0.19947203020000  1.97846672400000 -0.69634454820000
O -2.50149490620000 -2.41573649960000  1.14040121950000
O -2.96662609420000  0.40052979920000  1.38142519510000
H -1.76533898690000 -2.19734983750000 -0.42395691670000
H -1.83022981060000 -0.98835011090000 -1.46465007890000
H -1.02479054960000 -0.20301943600000  1.46235706480000
H -0.37679862280000 -1.06164626140000  0.29849786410000
H -1.60575433910000  1.27034106530000 -1.39767997600000
H -2.98792174390000  1.28930477780000 -2.27735486370000
H  1.71783664520000 -0.66402143940000  3.54420246640000
H  1.00898338340000 -1.39160884270000  2.24906890830000
H -3.16663216650000  0.15170358040000  3.21555836830000
H -4.22782886160000  0.54908871710000  4.28261134760000
H -0.74497906520000 -2.15393615540000  3.94222031370000
H -2.23116189190000 -1.84038837480000  4.34432509020000
H  0.87014209390000  1.72618950460000 -1.36576503470000
H  0.17716287530000  1.21906154520000 -0.04891479490000
H -2.13155220450000 -2.54277881930000  2.07141327700000
H -3.22403559250000 -3.03027209490000  1.01699981260000
H -2.94733417960000  0.66863846390000  0.43635760590000
H -3.01458595920000 -0.60336412270000  1.28910978530000
27
Energy/monomer =  -0.251972  +-  0.00305515  eV
O -0.57895129670000 -0.78449952680000 -2.26815840900000
O -0.45835860120000  0.10043805990000  0.25896945490000
O -2.62433621900000  1.35904722690000 -2.17365265880000
O  0.58439280430000 -1.14465042380000  2.39770651360000
O -3.44567938660000 -0.53941555500000  2.69700973210000
O -1.79173317700000 -2.29531015250000  1.61220275600000
O -0.50956025340000  2.53991214090000 -1.37251869420000
O -2.15251181060000 -2.71897370230000 -0.98072695630000
O -3.37779060140000 -0.22613729280000  0.07292484030000
H -1.12080413830000 -1.57067870950000 -2.26816160830000
H -1.13616534380000 -0.03369516930000 -2.50580216470000
H -1.37966885240000  0.03114166260000  0.54028914330000
H -0.37729964220000 -0.34807568050000 -0.64822429000000
H -1.92277729350000  1.90986246730000 -1.80620994110000
H -2.91451445230000  1.75784986610000 -2.98884347110000
H  1.23207340980000 -0.62773868080000  2.82954769070000
H  0.47373509500000 -0.74252904120000  1.50470096650000
H -3.73300702500000 -0.33693857960000  1.78156434340000
H -3.90987576040000  0.14363249890000  3.27273674810000
H -0.97856182420000 -1.97199039260000  2.04479181680000
H -2.42010952900000 -1.68993165770000  2.07756987860000
H  0.33747332950000  2.85069142380000 -1.65155738200000
H -0.27589401220000  1.77009223810000 -0.82960330800000
H -1.88769094110000 -2.75949286180000 -0.00357038310000
H -2.97081954340000 -3.25938402580000 -1.01877566630000
H -3.20327508240000  0.19465386570000 -0.79023318030000
H -3.02140126690000 -1.15535042880000 -0.01719651800000
27
Energy/monomer =  -0.305778  +-  0.0031913  eV
O -1.66723910310000 -0.61379338170000 -1.47316356520000
O -1.24213155230000  1.46898737250000  0.33416422050000
O -4.51553817720000  0.23200879930000 -0.89105737120000
O  1.31585504310000  1.08822538400000  0.98544130390000
O -2.55892774830000  0.33702146970000  2.74886721930000
O -0.05431634710000 -1.03748978510000  2.34090534230000
O -3.33090029810000  2.79433428670000 -1.10400388030000
O -0.86972847310000 -2.81994923060000  0.47673981520000
O -3.92169007800000 -1.57935877970000  1.31185582350000
H -1.42622184020000 -1.46036072210000 -0.99418918670000
H -2.58846549870000 -0.68126222810000 -1.56854042730000
H -1.69801026390000  1.35158880980000  1.18049476840000
H -1.47399003650000  0.61322067090000 -0.11241533710000
H -4.30563009810000  1.17162892740000 -0.90851933440000
H -5.37921424630000  0.22291173110000 -1.25052416350000
H  0.43321409430000  1.31776243060000  0.63343469460000
H  1.89974944570000  1.13927526750000  0.14266796230000
H -3.19042297710000 -0.30912009390000  2.30570184380000
H -3.07273555620000  0.88717149360000  3.36617623280000
H  0.58754123870000 -0.29821465770000  2.21532862370000
H -0.81573453600000 -0.62195511030000  2.73085242250000
H -2.88256389050000  2.82104531320000 -1.96330768660000
H -2.56261324960000  2.49862852340000 -0.54640348890000
H -0.41750104400000 -2.21255578400000  1.09727834210000
H -0.25937426740000 -3.51174915690000  0.31110848520000
H -4.08126922120000 -1.06334049090000  0.51011838150000
H -3.23599588550000 -2.23335322160000  1.14737702850000
27
Energy/monomer =  -0.298942  +-  0.00268295  eV
O -1.21171803770000 -1.81618612950000 -0.71830459900000
O -0.88700471890000  0.73165850420000  0.56134285720000
O -3.93253521410000 -0.96150623030000 -1.41230581050000
O  1.08384954780000 -1.59853813840000  0.77939833170000
O -2.39096131690000 -0.19412360350000  2.56899582320000
O -0.73049354900000 -2.51658300770000  2.73264999180000
O -2.64294791960000  1.60489933470000 -1.29309915670000
O -2.53443119530000 -3.58893025040000  1.19720408280000
O -4.45781488970000 -1.55593136200000  1.29044886770000
H -1.73838893080000 -2.37805703630000 -0.11098767820000
H -1.90311932810000 -1.48964640730000 -1.28749094130000
H -1.27200237890000  0.48178108740000  1.43009294680000
H -0.87271861470000 -0.12875092030000  0.05845844670000
H -3.61365981080000 -0.05245522990000 -1.63770464530000
H -4.82010009150000 -1.12563020100000 -1.75622930320000
H  0.75659756240000 -0.65633508000000  0.88882121310000
H  0.62176395280000 -1.98514049720000  0.00278015190000
H -3.21111243330000 -0.68518893690000  2.18879405450000
H -2.75310449010000  0.49668696370000  3.12706217940000
H  0.10097821280000 -2.40786350720000  2.21480620600000
H -1.16097994660000 -1.67822700590000  2.80751901520000
H -2.32049577620000  2.32198321360000 -1.82532588730000
H -2.01551969270000  1.41672659480000 -0.58648850680000
H -1.80219499250000 -3.28460816510000  1.80478644650000
H -2.62937239240000 -4.53050169040000  1.32667926000000
H -4.36296659830000 -1.28816257820000  0.33751229470000
H -4.07065038840000 -2.46647221030000  1.29761389580000
27
Energy/monomer =  -0.309634  +-  0.00317103  eV
O  0.28517687220000 -1.66218637190000 -0.93236031680000
O -0.30617048270000  0.21759383780000  0.92529651100000
O -1.12840329640000  0.64978331140000 -2.34142439410000
O  0.01147388380000 -1.62952604720000  2.96862579990000
O -3.73712602430000  0.24588709770000  1.87466938820000
O -2.49683571750000 -2.35535986240000  2.37798554990000
O -0.42823930990000  2.54555875370000 -0.55127133260000
O -2.19418505050000 -2.97178162330000 -0.17677593570000
O -3.08071901370000 -0.39112732780000 -0.60098911140000
H -0.52081841040000 -2.14974931190000 -0.67207945490000
H  0.04948182490000 -1.19272807830000 -1.76681166030000
H -1.25702208710000  0.04502105830000  0.99438519080000
H -0.00428816120000 -0.43551828330000  0.24831558780000
H -0.93556082050000  1.48609455870000 -1.78918082250000
H -1.41486730670000  0.93614005330000 -3.19854848720000
H -0.02091949370000 -0.78621980080000  2.43462210430000
H  0.62141272810000 -2.21570389080000  2.50524502250000
H -3.83699069900000  0.06170515120000  0.93979570460000
H -4.51790301300000  0.69672937330000  2.17350434460000
H -1.57360758000000 -2.20946824950000  2.63443575340000
H -2.84524402490000 -1.43482358700000  2.37984266200000
H -0.45800857700000  3.31210841470000  0.05287116030000
H -0.19340487980000  1.79335039220000  0.02347972780000
H -2.43669122710000 -2.83394778580000  0.81199200040000
H -2.31649243440000 -3.87853821550000 -0.43940557220000
H -2.60326460620000  0.09936712220000 -1.27396588010000
H -2.87302223840000 -1.30987839080000 -0.71925431160000
27
Energy/monomer =  -0.248958  +-  0.00337586  eV
O  1.41847604490000 -0.98130399740000  0.56404256430000
O  0.48824311550000 -0.35696731570000  3.10523332920000
O  0.32254473230000  1.70912083940000  0.22913654790000
O  0.42735540370000 -2.44085349490000  4.85537049980000
O -2.18373160570000  0.16389086840000  2.75103548530000
O -1.85385433040000 -2.50390624210000  3.49957612960000
O -0.29769866400000  2.39955027360000  2.94730554570000
O -0.78942353550000 -2.68230914960000  0.83130944150000
O -2.03881707540000 -0.15585623160000  0.04498603130000
H  0.69309832240000 -1.67464897600000  0.54579870040000
H  0.89708879820000 -0.17840283930000  0.31659442420000
H -0.41462426020000 -0.66080249820000  2.92687657640000
H  0.98815483340000 -0.52842042210000  2.31677250270000
H -0.23452265850000  1.95068061280000  0.95260922450000
H  1.17019633060000  2.23301554790000  0.42051812440000
H  0.81423051090000 -1.68863201930000  4.25686261000000
H  0.74520681910000 -2.18813712600000  5.70056784670000
H -2.48339436140000  0.22204713480000  1.79270493770000
H -2.00363485500000  1.13006417120000  3.00696803400000
H -1.11431764990000 -2.64728457990000  4.18417240890000
H -2.19193965660000 -1.60458775550000  3.55196751650000
H  0.09566354170000  3.00105148200000  3.57794551830000
H  0.06108082090000  1.50690433190000  3.11427251930000
H -1.24985942610000 -2.62332927610000  1.70724605140000
H -0.97832598250000 -3.55504433770000  0.53869262470000
H -1.21577555790000  0.31009828570000 -0.18294966700000
H -1.86300927490000 -1.03997720640000  0.30724577780000
27
Energy/monomer =  -0.266751  +-  0.00337595  eV
O -0.79970628110000 -2.06916244910000  0.56853596960000
O  1.54643577500000 -1.54845326130000  2.09840397290000
O -0.17464771370000  0.38394380940000 -0.62860629230000
O  1.43380117170000 -3.37316820100000  4.43663755820000
O  1.10786816220000  0.94333366070000  3.45945886730000
O -0.44444279910000 -1.35599682880000  4.66977380470000
O  2.21338206090000  0.65496025640000  0.64517460440000
O -2.35871688040000 -1.03952778990000  2.79756714550000
O -0.91842241110000  1.31585287740000  1.72776987200000
H -1.31907193170000 -1.72743104530000  1.31215248030000
H -0.62890294590000 -1.36198441810000 -0.06756183270000
H  1.33156479870000 -0.74178464620000  2.56981580870000
H  0.73795121520000 -1.76620820230000  1.55432777700000
H  0.79754194460000  0.49557168330000 -0.27894685150000
H -0.03408875650000  0.38032021950000 -1.54690650550000
H  1.43595143130000 -2.85636156340000  3.59323522510000
H  1.90164099930000 -4.15259906170000  4.28153348000000
H  0.46901323570000  1.15944278740000  2.74168019860000
H  1.21921547610000  1.71779120500000  3.96464486060000
H  0.16883284490000 -2.15997160790000  4.79270825320000
H  0.09326286160000 -0.57929991470000  4.55475608910000
H  2.90098634750000  1.14877868160000  1.04619977040000
H  2.25642414660000 -0.20448954970000  1.12321308570000
H -1.73364750840000 -1.09237469030000  3.63717439790000
H -3.22921924870000 -1.15775070980000  3.18506349030000
H -0.96405270920000  1.11569648180000  0.76015811780000
H -1.45105351270000  0.63844706200000  2.16887117110000
27
Energy/monomer =  -0.29002  +-  0.00331029  eV
O -1.03393742140000  0.12853918560000 -0.31930869570000
O  0.47402189390000 -2.16719409580000  0.49675247430000
O  1.06018243280000  0.70294897700000 -2.03954625830000
O -2.20856179650000 -1.69356137750000  1.75044588520000
O  1.88024471460000 -0.71415992230000  2.29502804300000
O -0.57644786150000 -0.05425595330000  3.39485221550000
O  1.64319165430000 -1.81882607190000 -1.90673134390000
O -0.30915151510000  2.13612519890000  1.74986701560000
O  2.00920678370000  1.45305479280000  0.56057190310000
H -1.08135777450000  0.89605207320000  0.26023633510000
H -0.38168186880000  0.27955798310000 -1.05329239990000
H  0.89164754670000 -1.99285804940000  1.39045139190000
H -0.08663133050000 -1.36155610160000  0.22408771620000
H  1.44889176140000 -0.20268119410000 -2.15878545130000
H  1.32318720530000  1.09422344740000 -2.86369080700000
H -1.69790479860000 -2.49625338660000  1.68187854940000
H -2.07809202530000 -1.25814294220000  0.91637969480000
H  1.80883065230000 -0.04039634030000  1.58412601180000
H  2.54676171720000 -0.37117107490000  2.93176052400000
H -1.20035624540000 -0.69391735330000  3.10589218020000
H  0.29349138770000 -0.45412831130000  3.26114675220000
H  1.82812696820000 -2.62095785140000 -2.37190785440000
H  1.31362984920000 -2.16312891150000 -0.98694518680000
H -0.38565803070000  1.54626407090000  2.52152351560000
H -0.75600463940000  2.93481440270000  2.00644275520000
H  1.64479169650000  1.27380255160000 -0.31807754720000
H  1.26306812240000  1.82885012640000  1.09711292630000
27
Energy/monomer =  -0.207759  +-  0.00347614  eV
O -0.44459827120000  1.44216264590000 -0.92347885120000
O -0.27631682900000  0.85522281300000  1.61769578360000
O -1.11868425980000  3.24441828720000 -3.89887018710000
O -2.42451830890000  2.57310569940000  1.25121248000000
O  0.15784859870000  3.94295931170000 -1.72887402200000
O -2.31414220260000  4.39121565760000 -0.77334668600000
O -1.85819079850000  0.84782009990000 -3.25312241530000
O -3.42961034240000  4.29870422500000 -3.20477800980000
O -3.32268109000000  1.79518900040000 -1.31855679310000
H -1.42460078060000  1.56230868180000 -1.08336903670000
H -0.04685769500000  2.28233881730000 -1.05227487130000
H -0.19209818660000  0.80403395980000  0.63776941890000
H -0.02788961420000 -0.00691417380000  1.87083392140000
H -1.98853415930000  3.65342676830000 -4.04711950180000
H -1.18332369200000  2.25105138930000 -3.75089431710000
H -1.68386665160000  2.00145692470000  1.54582518650000
H -3.08102117510000  2.39367086690000  1.88695021640000
H -0.09352174830000  4.00782824040000 -2.68711938140000
H  0.94003833550000  4.54826174110000 -1.77626758340000
H -2.33986076250000  3.96699760740000  0.13785478210000
H -1.38737950890000  4.35089098450000 -1.09423468470000
H -2.53900844450000  1.22871708020000 -2.64552527400000
H -1.21011322010000  0.56747221730000 -2.58985875150000
H -2.93900987210000  4.40999580520000 -2.33290356530000
H -3.51362660520000  5.17994532240000 -3.59584304010000
H -3.09655590800000  2.24491061410000 -0.48203538410000
H -3.75182131360000  2.47708166110000 -1.76365980300000
27
Energy/monomer =  -0.227716  +-  0.00317245  eV
O -0.15380014250000  1.74391962080000  1.02666411520000
O -0.34367320410000 -0.40726860160000 -0.61721560970000
O -1.55870671480000  4.68004709400000 -1.26397060250000
O -2.91560223950000 -0.37455116240000  0.21956014670000
O -2.11342255690000  3.62665348630000  1.29646828630000
O -4.47696994280000  1.90370987900000  0.74247776110000
O  0.56247394840000  2.92090953480000 -1.53080494080000
O -3.89342441500000  3.23285909270000 -1.67647770010000
O -1.65272981670000  2.22475745350000 -2.81315097850000
H  0.55771119860000  2.37261376140000  0.72651824350000
H -0.92596601650000  2.32468403850000  1.30547232970000
H -0.11666750290000  0.27655191830000  0.04622387160000
H  0.23679190630000 -1.17809870610000 -0.44559307810000
H -2.25392429460000  4.10987700510000 -1.62812707400000
H -0.68508139100000  4.24149724690000 -1.44816890530000
H -1.97125416830000 -0.39102434590000 -0.16570414830000
H -2.84027333770000 -1.07210768020000  0.88338567530000
H -1.94914412500000  4.15089056500000  0.47532344130000
H -2.27486264450000  4.21737161910000  1.98786904130000
H -4.01356545580000  0.99702473530000  0.65556853200000
H -3.78427073380000  2.44413355630000  1.05292165600000
H -0.25096876280000  2.67638739080000 -2.04923046190000
H  1.27535584510000  3.01663218920000 -2.18711058090000
H -4.07197133940000  2.96577323810000 -0.72748031090000
H -4.73543458040000  3.79177361740000 -1.92626640730000
H -1.71346009440000  1.26491613480000 -2.64530885970000
H -2.55368937820000  2.59518129180000 -2.50912045230000
27
Energy/monomer =  -0.20714  +-  0.00280597  eV
O  1.48689948200000  0.67992106160000 -0.18355399320000
O  0.98511830650000 -1.93202981200000  0.57073006330000
O -1.99709385830000  2.66517475780000 -0.44157991680000
O -0.49410232530000 -0.43111522500000  2.47723543050000
O -0.09574642790000  2.23738668870000  1.88259344560000
O -2.56908245900000  0.25573752520000  0.99950388410000
O -0.65162187610000  1.02702346270000 -2.29220596910000
O -4.17422203280000  0.94803506410000 -1.05868224470000
O -1.31434253890000 -1.16204776980000 -0.79470818140000
H  0.82179553940000  0.84437477960000 -0.89317181370000
H  1.14951355550000  1.24950990500000  0.52816740390000
H  1.18677406110000 -0.99267325630000  0.27759005440000
H  1.85105046660000 -2.30184797260000  0.68866860630000
H -2.75337769200000  2.22078079060000 -0.83614550470000
H -1.35428981470000  2.58874843110000 -1.14914319010000
H  0.15219179160000 -0.93351435230000  1.87960136900000
H -0.31313466960000  0.53043538370000  2.13089162000000
H -0.84224618850000  2.40728404360000  1.22261500050000
H -0.13006768960000  3.07010956750000  2.44243894000000
H -1.77695525640000 -0.14457875080000  1.44725934390000
H -2.30808214480000  1.00567907360000  0.37273534700000
H -1.01494378170000  0.22002834700000 -1.90199631160000
H -0.61646454130000  0.92510216190000 -3.23295187910000
H -3.87714523370000  0.52502575450000 -0.17058432580000
H -3.98609639920000  0.25225861510000 -1.68272301750000
H -0.76328737650000 -1.77513048610000 -0.28258671410000
H -2.06622643310000 -0.87956863750000 -0.22828470570000
27
Energy/monomer =  -0.261041  +-  0.00216302  eV
O  0.91800710090000  2.21634021850000  0.10357112730000
O -1.32387149100000  0.60942760740000  0.48723883550000
O -1.84740870880000  4.07885050980000 -1.08153640710000
O -2.42781887860000  2.88307924090000  1.86597859480000
O -0.43315073700000  4.50942491350000  1.24738714270000
O -4.82103860870000  2.59692518120000  0.79447657530000
O  0.12046587140000  2.64979718790000 -2.44920059450000
O -4.01152256560000  2.68265070720000 -1.88358464230000
O -1.91126049960000  1.03026704460000 -2.33430863830000
H  1.03449091920000  2.27186297930000 -0.82096056460000
H  0.50048853480000  3.06889693280000  0.35600303150000
H -0.40155937840000  1.06019150410000  0.44376994080000
H -1.04391371120000 -0.34669171570000  0.34047056160000
H -2.58802407980000  3.65614607450000 -1.46603757980000
H -1.09283849100000  3.84700749100000 -1.64186680110000
H -2.07675089650000  1.99813340610000  1.62613165670000
H -1.71718142930000  3.35582963120000  2.27821538110000
H -1.11201939320000  4.32636540490000  0.53854071490000
H  0.07280060930000  5.24775239720000  0.93768576900000
H -3.95391066210000  2.79738841760000  1.22441784440000
H -5.36483146430000  2.87810694430000  1.53527008940000
H -0.51553922080000  1.87749897850000 -2.38535081140000
H  0.31899634830000  2.65632333980000 -3.40220364430000
H -4.41285131930000  2.48190631560000 -1.03901417300000
H -4.79129389970000  2.82504994380000 -2.44081208530000
H -1.74467734450000  0.79300905780000 -1.42818338620000
H -2.74205159770000  1.61867865130000 -2.35124329010000
27
Energy/monomer =  -0.265783  +-  0.00270436  eV
O  1.15655128700000  3.17441393980000  0.96664737230000
O  0.25294311770000  0.79568170040000 -0.38920236270000
O -1.93214034560000  4.45097466100000  1.14666632080000
O -2.14603673500000  0.80488450870000  0.83750165830000
O -1.07573389130000  2.51390035360000  2.88229018210000
O -4.00715191780000  1.54047154740000 -0.68144383170000
O -0.10284050550000  4.34809591190000 -0.98021399000000
O -4.05736344610000  4.42246153410000 -0.73174361350000
O -1.51027410870000  2.26963927290000 -1.77935065430000
H  0.65944571970000  3.38419985860000  0.17918738420000
H  0.61189187220000  3.16301823050000  1.77424101270000
H  0.82086182210000  1.42195988260000  0.06283809240000
H  0.72546231720000 -0.00867349450000 -0.23501605030000
H -2.70139143840000  4.42226179350000  0.51323510110000
H -1.10740509180000  4.49061776960000  0.65042344790000
H -1.27180343640000  0.69958260450000  0.51160080930000
H -1.99708486420000  1.35951974120000  1.58671378290000
H -1.45540997350000  3.23200395680000  2.35372539450000
H -1.71740336780000  2.36769434220000  3.57261352170000
H -3.41608742090000  1.10902396630000 -0.02389870120000
H -4.54668186430000  0.83201171270000 -1.06177157160000
H -0.68865490940000  3.70738452290000 -1.37652340680000
H  0.23325657300000  4.87170734800000 -1.71452202460000
H -4.27877971350000  3.47284776410000 -0.60246287980000
H -4.85923048040000  4.87335114440000 -0.99527625810000
H -0.85425036410000  1.64038988760000 -1.39804829030000
H -2.39967360850000  1.94271337900000 -1.53250259440000
27
Energy/monomer =  -0.222988  +-  0.00310898  eV
O  0.15085249530000  1.91293348380000  0.34155376490000
O -0.46014440120000 -0.38377827370000 -0.76794666830000
O -2.30521039270000  3.89408863220000  0.16956639720000
O -2.73066128820000  0.64599748250000  0.33909632560000
O -1.95423112180000  2.53661841730000  2.32826126280000
O -4.14954419220000 -0.53081181350000 -1.67564716000000
O -0.03006586530000  3.63261484290000 -1.67071213530000
O -4.12364996420000  2.32201201790000 -1.27130393950000
O -1.54354314770000  1.42358656090000 -2.48134297290000
H  0.21979986520000  2.58247138340000 -0.37874861780000
H -0.25114991170000  2.30289054550000  1.13513979820000
H -0.07191770540000  0.35089140240000 -0.20525083440000
H  0.18110603380000 -1.11588406380000 -0.59499120970000
H -3.05466418080000  4.09644058440000 -0.42920318500000
H -1.51675433100000  4.27562741420000 -0.34636602530000
H -1.85291020780000  0.23420009110000 -0.02395676310000
H -2.55184801580000  0.95746471940000  1.24472254790000
H -2.33151421310000  3.04922413470000  1.62111937990000
H -2.04787244980000  3.01281931000000  3.16079068640000
H -4.93031466780000 -1.08070000540000 -1.85654572320000
H -3.98210935350000 -0.70687003520000 -0.76063205090000
H -0.69793525840000  3.00822785620000 -2.03931724020000
H  0.18513949000000  4.27267011900000 -2.28520503200000
H -3.61474452710000  1.97437718950000 -0.57176205810000
H -4.45364839500000  1.52154204650000 -1.74199524440000
H -1.03797264040000  0.68668531710000 -2.07254948600000
H -2.27853737320000  1.63481607300000 -1.90017489230000
27
Energy/monomer =  -0.244564  +-  0.0039514  eV
O  0.30755083900000  0.66654230820000  0.20188747480000
O -0.59566591240000 -1.25351247560000 -1.11467467740000
O -2.07579474510000  3.02501096850000 -0.41972439580000
O -2.69445212850000 -0.21247371860000  0.29369100470000
O -1.47448370310000  1.70786134730000  1.74946752430000
O -5.33527146140000 -0.40189475010000 -0.51357200800000
O  0.30359707250000  2.69019675680000 -1.77951405210000
O -3.50070207120000  1.29418067050000 -2.05399274830000
O -0.92946706860000  0.50058569300000 -3.09487465190000
H  0.58426620720000  1.28486220430000 -0.48221080650000
H -0.13985469770000  1.27318004370000  0.81753393620000
H -0.20375501430000 -0.62052086020000 -0.49562061500000
H -0.35099904850000 -2.13464737320000 -0.90670004500000
H -2.76950099890000  2.58717083490000 -0.96371725910000
H -1.26636788380000  3.03126948060000 -1.00997548610000
H -2.04326032520000 -0.85508238720000  0.02548161590000
H -2.13548868350000  0.49309643450000  0.82967824950000
H -1.98968328000000  2.37774320380000  1.23450972840000
H -1.37671674480000  1.97655814810000  2.69219701090000
H -5.88809643730000 -0.89355969990000  0.10652976500000
H -4.45295508390000 -0.28823696990000 -0.10226232230000
H -0.20199676660000  1.95984796660000 -2.14634122420000
H  0.51338559960000  3.21582796620000 -2.54787240730000
H -3.01081807990000  0.61677216920000 -1.50490832980000
H -4.43937765700000  1.11668000080000 -1.92102504410000
H -0.93135263410000 -0.28979624280000 -2.46635072250000
H -1.85752780490000  0.78758071860000 -3.09458811250000
27
Energy/monomer =  -0.240581  +-  0.00405769  eV
O  0.57027515270000  2.50973651160000  0.31480577800000
O  0.42895922570000 -0.13082039580000  0.64543039040000
O -0.02785300120000  2.61089423340000 -2.62738353590000
O -2.14505194630000  1.42641876530000 -0.10874376970000
O -1.36959619300000  4.13274212480000 -0.73251757460000
O -2.38599296630000 -0.83291456450000 -1.97774530390000
O  2.45772548880000  2.24106199680000 -1.76927393270000
O  0.21217230950000 -0.26192917620000 -2.26474643330000
O  2.72504489130000 -0.48750038000000 -1.81619757840000
H -0.14426356400000  3.09817639010000  0.03930634650000
H  1.21423805640000  2.55823916570000 -0.45215404530000
H  0.62005782500000  0.83836148520000  0.64035778880000
H  0.00961851830000 -0.19713122350000  1.49712239230000
H -0.20704866080000  1.64232846300000 -2.80321198940000
H  0.89331552060000  2.57954635990000 -2.32259801660000
H -1.17744874350000  1.31143264000000 -0.02071471680000
H -2.12516971670000  2.35897223670000 -0.41005714800000
H -1.02555519760000  3.84263902190000 -1.61238811980000
H -2.11571474530000  4.72684038670000 -0.83003402570000
H -3.19595725980000 -1.36677454550000 -2.01803445080000
H -2.58654395590000 -0.01948365370000 -1.43333978220000
H  2.84589123620000  1.34111511620000 -1.68562710460000
H  3.10283861730000  2.89482489130000 -1.77046031220000
H  0.44488812610000 -0.22863342200000 -1.27724280950000
H -0.62795271150000 -0.74409373690000 -2.26907585070000
H  2.77957927560000 -0.86101322740000 -0.96777141980000
H  1.81794401980000 -0.60306256240000 -2.18566847890000
27
Energy/monomer =  -0.160243  +-  0.00339874  eV
O  0.76834226790000  0.76237423780000  1.25185309970000
O  0.05524624670000 -1.47380522630000  2.74466281040000
O -0.65339331780000 -0.49751328060000 -1.05704761360000
O -2.38545323320000 -1.04622487640000  2.05883162000000
O -1.88861415240000  1.08606684870000  0.67965580140000
O -3.22167145560000 -1.84546866090000 -0.36114029060000
O  1.94897671900000 -0.35244868020000 -0.96605516970000
O -1.05642897530000 -3.02761367210000  0.44325997220000
O  1.30191271970000 -2.88396799560000 -0.62521501450000
H -0.18719867340000  0.98209093610000  1.15129193100000
H  1.00102906610000  0.39563606480000  0.30474215900000
H  0.53971877240000 -0.68590624530000  2.30918243870000
H  0.68113242580000 -2.25255017180000  2.79326875430000
H  0.34075583230000 -0.58464475410000 -1.16133846250000
H -0.83370452640000 -1.30551150070000 -0.51819230140000
H -1.45736459460000 -1.08038754260000  2.48444983570000
H -2.51161243560000 -0.09321949740000  1.86064558980000
H -1.33185809180000  0.63601177760000  0.03797482440000
H -2.46437281930000  1.62576565570000  0.11694853080000
H -3.21255702810000 -1.16285720200000 -1.02485762330000
H -3.25829056950000 -1.35822466910000  0.50859915910000
H  1.98119751050000 -1.36937302010000 -0.73515153940000
H  2.80740445950000 -0.01157870350000 -1.08124331490000
H -1.25095851870000 -2.59736447960000  1.37105850260000
H -1.95946299860000 -2.83467243590000  0.01162916460000
H  1.38328354710000 -3.46356034790000 -1.39513780510000
H  0.37465662050000 -3.10247485180000 -0.33201814030000
27
Energy/monomer =  -0.236913  +-  0.00317915  eV
O  0.61907142370000  1.17545487840000  0.05940475010000
O  1.60054992120000 -1.28563852270000 -0.19402367140000
O -2.83419609380000  0.72362912740000  0.27999504900000
O  0.36403560190000 -1.01210026140000  2.52298132090000
O -1.06942205610000  1.18679317800000  2.06990131610000
O -1.37090418470000 -2.71081900700000  1.61874322810000
O -0.94008494420000  0.39322245600000 -1.94335526970000
O -0.72263938090000 -2.12610264540000 -0.89208845180000
O -0.62115701840000 -2.10973463040000 -3.57430159070000
H  0.11760928420000  1.30418453270000  0.88696311400000
H -0.04987682510000  0.98634790890000 -0.60008414160000
H  1.50441201540000 -0.32022309490000 -0.19667172990000
H  2.44962355030000 -1.40075023420000 -0.52755552720000
H -2.36564284020000  0.79236106890000 -0.61010277870000
H -3.22707586140000 -0.16953721140000  0.08961419920000
H  0.88920607560000 -1.03046495730000  1.67246406620000
H -0.12840807340000 -0.15049100140000  2.45794530280000
H -1.74676499180000  0.88538069550000  1.40954386840000
H -1.27670591870000  2.12546422780000  2.31070380160000
H -1.71110487550000 -3.36835406670000  2.24825420890000
H -0.76551515520000 -2.16683446150000  2.21517870570000
H -0.67609068190000 -0.45207670020000 -1.53290099050000
H -0.98689902390000  0.10037927820000 -2.85521148060000
H  0.27303553660000 -2.05623958670000 -0.79939679160000
H -1.01717764210000 -2.23568059290000  0.03984157720000
H -0.44422989980000 -2.94631365200000 -4.00408280980000
H -0.82030278490000 -2.35196336370000 -2.63915126880000
27
Energy/monomer =  -0.167854  +-  0.00315979  eV
O -1.43738446220000  0.39525589410000 -0.46899848040000
O -0.03856997860000 -1.54464971480000  1.03006799760000
O -3.71559343300000  0.64460737320000  1.38085375300000
O -1.54868567600000 -0.51607406630000  3.26146658920000
O -1.87373229590000  2.35803838130000  1.77457140600000
O -4.11545877510000 -1.59822940640000  2.90976262960000
O -3.98244276420000 -0.65294245020000 -0.88763846960000
O -2.57336466940000 -2.54644120420000  0.58104633910000
O -0.41642499500000 -3.44002729760000 -1.01893773400000
H -1.50372466870000  1.06905860830000  0.28298039160000
H -2.38334652310000  0.39258110810000 -0.84332970660000
H -0.26474063920000 -0.82126526200000  0.27868704020000
H  0.19198746990000 -2.37336494240000  0.57484438560000
H -3.99896351780000  0.28879264660000  0.47453742140000
H -4.06525542110000 -0.09236812300000  2.02853959300000
H -0.88578214190000 -0.90697013320000  2.61369456850000
H -1.37387143560000  0.49619420910000  3.15237362070000
H -2.61564148950000  1.72308711340000  1.60802896260000
H -1.98282383590000  3.09840557960000  1.18311606640000
H -4.57459409750000 -1.67392560680000  3.74716141850000
H -3.19624122010000 -1.21554281280000  3.26385193470000
H -3.45490979440000 -1.34028492030000 -0.39386837760000
H -4.69962983400000 -1.10512736230000 -1.33247681990000
H -1.77894311280000 -2.13362722590000  0.97852056910000
H -3.22177556060000 -2.36802531400000  1.34670183030000
H -0.49659796340000 -4.30132525750000 -1.52350023610000
H -1.43716441070000 -3.27220181030000 -0.82706055410000
27
Energy/monomer =  -0.222718  +-  0.00486531  eV
O -1.16918202360000  0.10416554500000  0.47649227030000
O -1.10355971350000 -1.62624477660000  2.53677527730000
O -4.27073835580000  0.97790140640000  2.01960406410000
O -1.50837008020000  0.48744663430000  4.11058161790000
O -1.86159873640000  2.13303601470000  1.67506141410000
O -4.08486700390000 -0.16708762380000  4.61895122910000
O -4.01635664730000 -1.11504577430000  0.10704574980000
O -3.79300081270000 -2.08783269250000  2.42473590180000
O -2.19565885370000 -4.04014980120000  1.67614366150000
H -1.18412020740000  0.96366673060000  0.85013939410000
H -1.96355917790000 -0.06028570870000 -0.06573775000000
H -0.95291727980000 -1.02645859490000  1.69466934540000
H -0.87301421030000 -2.52925498400000  2.22507547180000
H -4.31463992780000  0.33555477270000  1.28709521000000
H -4.76966968010000  0.60395567440000  2.77116974700000
H -1.11673182220000 -0.24683287270000  3.57609912970000
H -1.35810639670000  1.31052280250000  3.59679537430000
H -2.69276404500000  1.56973883610000  1.83034369570000
H -2.17720665280000  2.97469471290000  1.42786832980000
H -4.52205423190000  0.44436841910000  5.20742472120000
H -3.08967841550000 -0.06477668750000  4.47867024920000
H -4.06000524160000 -1.78579429350000  0.88450766020000
H -4.44723785020000 -1.54986828970000 -0.67134809860000
H -2.86635434930000 -1.73348881250000  2.46694327230000
H -4.25124427610000 -1.66232696450000  3.20828708530000
H -2.44364555700000 -4.87642083600000  2.12666257240000
H -2.99876712650000 -3.54369316740000  1.94251172860000
27
Energy/monomer =  -0.24416  +-  0.00360359  eV
O -1.49334456550000  0.94810395580000  0.07414012400000
O -0.72336306800000 -0.13257340960000  2.26339093380000
O -4.18675185440000 -0.76883101190000  0.42040532680000
O -2.52275115870000  1.50259570130000  3.67748307370000
O -3.81728367710000  1.65671971030000  1.44494988950000
O -3.96309024780000 -0.99031215210000  4.07073930520000
O -2.47847969640000 -0.86388960910000 -1.84544032800000
O -2.58970981440000 -1.96662279300000  2.03940625610000
O -1.00809577780000 -2.47982211620000 -0.28877152890000
H -2.15365758670000  1.49117604120000  0.49198014840000
H -1.92792692240000  0.62901879940000 -0.72993287550000
H -0.92808887350000  0.27330268200000  1.41917816570000
H  0.05518007050000  0.43012857280000  2.51685545260000
H -4.01576236630000 -0.81284790300000 -0.51878022180000
H -3.65154678880000 -1.39337067110000  0.88706398810000
H -1.71092523820000  1.40933969050000  3.18331521570000
H -3.15051953310000  1.63115960740000  2.96248707050000
H -3.97186894590000  0.74054382070000  1.13876613640000
H -4.67837445500000  2.05123868850000  1.41137370170000
H -4.86260644770000 -0.85033826750000  4.43815104890000
H -3.46950289390000 -0.17338491730000  4.20455911740000
H -1.78943451650000 -1.45745422390000 -1.35437603070000
H -2.16326882480000 -0.86030928960000 -2.73300096460000
H -1.82317424220000 -1.35359464290000  2.09886828710000
H -3.23510113510000 -1.78747849960000  2.80142985450000
H -0.18399576090000 -2.30555499270000  0.14027288240000
H -1.58052909150000 -2.81316942300000  0.46804413330000
27
Energy/monomer =  -0.202079  +-  0.00255414  eV
O -0.66155068020000 -2.80110983480000 -0.50604549540000
O -0.86209217600000 -0.73300101400000  1.22632169390000
O -2.73216893240000  0.95814996070000 -0.49395255370000
O -2.35258007360000 -1.14223194810000  3.25762187340000
O -3.12382109940000  1.34061769050000  2.39152507500000
O -4.63345997380000 -2.11606188860000  2.75773447740000
O -1.82897825850000  0.00593465020000 -2.85341352310000
O -3.54309404910000 -1.43952101520000  0.57293927610000
O -3.19370094950000 -2.25642079140000 -2.05532645670000
H -0.22644495880000 -3.63673803430000 -0.33579672110000
H -1.52835941940000 -3.03629774310000 -0.80188825520000
H -0.36199655990000 -1.33150900170000  0.61476432020000
H -0.75787240520000  0.13304617600000  0.74157318320000
H -2.42487112850000  0.88085792860000 -1.38455235640000
H -3.10690013140000  0.07190255430000 -0.16107024360000
H -1.48114375760000 -1.03774119140000  2.84104768850000
H -2.66218111890000 -0.19527519750000  3.27280706550000
H -2.77742305580000  1.59343696340000  1.49445864070000
H -4.01562018500000  1.08037278260000  2.22672803570000
H -5.26309219490000 -2.47732758600000  3.41734435730000
H -3.91111708930000 -1.76073243450000  3.25949679370000
H -2.07771754180000 -0.86945200180000 -2.45239740350000
H -1.05343776520000 -0.18285699860000 -3.32102704190000
H -2.67117179250000 -1.46176638270000  1.11246676560000
H -4.23211348020000 -1.62167055940000  1.22199093910000
H -3.93773358630000 -2.14027820350000 -2.62478158390000
H -3.56091898770000 -2.10303311430000 -1.10225847680000
27
Energy/monomer =  -0.20067  +-  0.00242016  eV
O -1.08172520630000  1.22691296480000  0.08111460300000
O -2.90583589710000 -0.63095372490000  0.84964478230000
O -5.52539939840000 -0.69659887610000 -0.39048539790000
O -3.84656382300000 -2.56432147090000  2.37307292620000
O -6.44081966360000 -2.09921882530000  1.57172901730000
O -3.16697105770000 -4.44049615090000  0.65297914130000
O -4.38112723130000  0.33728406180000 -2.42978076540000
O -3.17252310250000 -2.40412223800000 -1.11542836740000
O -1.65914925750000 -0.34763563780000 -2.12707970400000
H -1.08011764330000  0.85755361980000 -0.86235041160000
H -0.92717464560000  2.14740756740000 -0.17117759170000
H -2.28443875270000  0.06628635820000  0.73433610920000
H -3.79087900040000 -0.49470592950000  0.50170589030000
H -5.40564594950000 -0.14581974930000 -1.21035093010000
H -4.92364641570000 -1.46421483990000 -0.47436868940000
H -3.25685364380000 -1.77587478940000  2.40009865600000
H -4.78860041310000 -2.36183886400000  2.17399049720000
H -6.33441266330000 -1.34764429730000  0.95046228390000
H -7.35489187730000 -2.08363419530000  1.88335330760000
H -3.94792752560000 -4.91827127290000  0.70300105560000
H -3.32194356100000 -3.85135165540000  1.45511156050000
H -3.49493832860000  0.15248375000000 -2.07418993430000
H -4.42785569270000 -0.25963964190000 -3.20039113690000
H -2.78551712440000 -1.98958800130000 -0.30535039370000
H -3.27501020510000 -3.37947579970000 -0.79222347960000
H -0.95770164750000 -0.72793324430000 -2.68880924800000
H -2.04762011290000 -1.15859558840000 -1.73428871040000
27
Energy/monomer =  -0.229398  +-  0.00282453  eV
O  0.66518375620000 -0.13199527760000  0.18906294080000
O -1.21192108360000 -0.64155698820000  2.07885807110000
O -3.50195766450000  0.42459896030000  0.67347022870000
O -3.43267197450000 -2.39578370990000  2.96171343970000
O -5.06524322470000 -0.28415390130000  2.76605495660000
O -4.12373352640000 -3.31585361410000  0.62888360510000
O -1.49873851990000  2.00542274840000 -0.17419242440000
O -2.27255611350000 -1.77395188790000 -0.24015242430000
O -0.93513631260000 -0.20989991890000 -1.83242747190000
H  0.22160561570000 -0.12053875540000 -0.70858343340000
H  1.10502039120000 -1.00155266300000  0.16774804990000
H -0.48058497990000 -0.47436303390000  1.45446055600000
H -1.79808424060000  0.12772390250000  2.06651632850000
H -2.91347094500000  1.11603545390000  0.36377021290000
H -3.31242257410000 -0.37247840180000  0.13471268180000
H -2.70242024570000 -1.92338436890000  2.63117722060000
H -4.13472275590000 -1.73982842140000  3.11775362240000
H -4.64877804300000 -0.09089230230000  1.89929362200000
H -5.53618584960000  0.55879673460000  2.97936604010000
H -4.64722268270000 -4.10054180810000  0.50198037550000
H -4.09648244780000 -3.20314738900000  1.61524813200000
H -0.81611184230000  1.89327821790000  0.59361062300000
H -1.21259414400000  1.30361130260000 -0.85659967410000
H -1.87274477050000 -1.52098483940000  0.60111129420000
H -2.95519175960000 -2.47477495480000  0.02747575410000
H -1.28226308280000  0.13423555410000 -2.70058665640000
H -1.58297679380000 -0.89770721930000 -1.44921210330000
27
Energy/monomer =  -0.217794  +-  0.00296104  eV
O -0.39088115780000  0.02479453190000 -0.64858714810000
O -1.44323230120000 -0.21279302540000  1.96387563110000
O -5.08084406570000 -1.50935118360000  2.08307343520000
O -1.36006952690000 -2.90553149150000  2.61987743200000
O -3.73587888320000 -2.46849931840000  4.05665135550000
O -1.92393870730000 -4.71906912240000  0.78739499200000
O -3.78159320410000  0.69802301640000  1.06537546330000
O -2.90334216080000 -2.39096724440000  0.28729661290000
O -3.08254319010000 -0.30540929910000 -1.30758954280000
H -1.14740805260000  0.16351504900000 -1.30469671600000
H  0.18911792130000 -0.53587719710000 -1.19107692440000
H -0.90868798300000 -0.04632960870000  1.11441385640000
H -2.30354165850000  0.26935611580000  1.86620226560000
H -4.71279261050000 -0.66541557190000  1.70461314680000
H -4.42149267970000 -2.19818914410000  1.87514673490000
H -1.21742854800000 -1.94034218760000  2.62830099200000
H -1.98017435490000 -2.95816445530000  3.37244214800000
H -4.38380043620000 -1.89668448840000  3.61341752640000
H -4.22681556630000 -3.13441913660000  4.56259902340000
H -1.10642991620000 -5.20264443810000  0.52430628580000
H -1.56548529130000 -4.28464463010000  1.61635604710000
H -3.45378411470000  0.50990572130000  0.13063187880000
H -3.70033891920000  1.61864984740000  1.30304884750000
H -2.28505820420000 -2.03524821010000  1.00328086260000
H -2.64844488950000 -3.33961530190000  0.19528109270000
H -3.86349814610000 -0.39750415970000 -1.86014246830000
H -3.06394497350000 -1.18215118980000 -0.68060532370000
27
Energy/monomer =  -0.2511  +-  0.00396597  eV
O -0.82683711400000  0.24102137430000 -1.17365606590000
O  0.09838058730000 -1.37833912260000  0.81428055640000
O -2.20658855550000 -0.52145601350000  2.25284858220000
O  0.16270042110000 -3.07509280800000  2.93346703580000
O -1.62615975460000 -1.72639565710000  4.75529583210000
O -2.23694227210000 -4.40861505310000  2.91860106140000
O -4.02962139590000  0.70942756430000  0.65502178770000
O -2.39700217960000 -2.83048815950000  0.71705891630000
O -3.81044668100000 -1.46086949940000 -1.10877116320000
H -1.77192869600000  0.07001556140000 -1.20388262920000
H -0.64779124460000  1.07772083620000 -0.69563839590000
H -0.13735040680000 -0.87480174020000  0.00661729270000
H -0.40850669790000 -0.91355194870000  1.49592283450000
H -2.74749065730000  0.19320824650000  1.89608655300000
H -2.52292704510000 -1.35635269950000  1.89492067730000
H  0.40895401020000 -2.62314867910000  2.08239136670000
H  0.06848943540000 -2.48796517280000  3.68898415420000
H -1.85532158560000 -1.16090330520000  4.02939825570000
H -2.34321692320000 -2.32116291490000  4.90513769800000
H -1.94424833360000 -5.34250241150000  2.97031164120000
H -1.41555183830000 -3.88957918330000  2.82847911110000
H -4.03188816910000 -0.01105253050000 -0.00987845070000
H -4.55411296400000  1.42590047700000  0.29397749690000
H -1.48455057380000 -2.55001371770000  0.97477462550000
H -2.69643200930000 -3.50783428620000  1.39068391220000
H -3.84708472170000 -2.00565396690000 -1.91562190980000
H -3.18525906750000 -1.99982898210000 -0.50189777570000
27
Energy/monomer =  -0.219935  +-  0.00367013  eV
O -1.72315269150000 -0.02835468200000 -1.41871446630000
O  0.58208925800000 -1.23453602770000 -0.52832236480000
O -0.65393157770000  0.52374252570000  1.17233606630000
O -0.72712583300000 -3.31829179950000  0.49406936640000
O -2.32174459380000 -1.72407244420000  1.93434064170000
O -2.44489165270000 -4.57667067990000 -1.28417995350000
O -4.12662768590000  1.16526620520000 -1.54931007240000
O -3.12493054570000 -2.16121174070000 -0.66425027030000
O -4.80287735360000 -0.33861772530000  0.46521303440000
H -2.43772494830000  0.68006404220000 -1.24256351950000
H -2.25789249690000 -0.86469659050000 -1.60177415320000
H -0.10267897190000 -0.68886072580000 -0.93584547780000
H  1.27570150030000 -1.13752463820000 -1.16717052900000
H  0.14162764870000  0.08100074920000  0.86037558630000
H -1.20874847770000  0.45432752570000  0.37568113230000
H -0.14145257840000 -2.60958627410000  0.16012049350000
H -1.15651823360000 -2.95496331630000  1.24717656940000
H -1.72708241230000 -0.91643006850000  1.99568628490000
H -3.11892577960000 -1.30321941640000  1.59594153130000
H -2.40635012720000 -5.37327354560000 -1.81197858770000
H -1.53818007050000 -4.30240676540000 -0.92041709750000
H -4.57714680730000  0.89628722420000 -0.75865636790000
H -4.68702518260000  1.70909026890000 -2.12730283270000
H -2.35083655420000 -2.26694163740000 -0.07341993210000
H -3.22855279510000 -3.06917651750000 -1.03773532170000
H -5.47681391760000 -0.97752520770000  0.77067413110000
H -4.27914646090000 -0.93010451190000 -0.10980201930000
27
Energy/monomer =  -0.219868  +-  0.00303519  eV
O -3.06531717130000  1.68559864190000 -0.63653235160000
O -0.52988386270000  0.26670390940000 -0.12574580610000
O -2.00632891310000  0.93068022050000  1.93909657320000
O -0.59327278550000 -2.57262873420000  2.55445557790000
O -2.65785501040000 -1.30541423570000  3.40715290140000
O -0.51535678920000 -2.30000445930000 -0.05338873910000
O -5.19502704670000  0.50047381300000  0.15833055700000
O -3.32438856650000 -1.47593035290000  0.41374741130000
O -5.26406501440000 -1.54592897060000  2.27952505860000
H -3.24750162190000  2.39811000330000 -1.24304314030000
H -3.94949390700000  1.17901306540000 -0.41359595870000
H -1.38859655680000  0.64604007790000 -0.44113301150000
H -0.56798774420000 -0.72209145040000 -0.24475465700000
H -1.13041788930000  0.58980876450000  1.65318851980000
H -2.35010087760000  1.54510099080000  1.29305225430000
H -0.37249078400000 -3.22785956630000  3.24827543640000
H -1.47517867490000 -2.19538995880000  2.85473334850000
H -2.27686513470000 -0.43158526510000  3.20469379230000
H -3.63068621570000 -1.10160688710000  3.29911329360000
H -0.07632974270000 -2.93032903370000 -0.62370071290000
H -0.43964210880000 -2.62232291850000  0.87042780520000
H -5.09046673770000 -0.44078772740000  0.40598968340000
H -5.87577954020000  0.93464523400000  0.64272465610000
H -2.80661818850000 -0.80149321450000  0.85695567770000
H -2.62592947290000 -2.10623304610000  0.14493018570000
H -5.43952806850000 -2.42060943920000  2.70571490000000
H -4.44417615190000 -1.80136710320000  1.77577611140000
27
Energy/monomer =  -0.18244  +-  0.00333804  eV
O -1.05762565260000  0.93689234090000  0.32485870140000
O -1.33903432820000 -1.61905179530000  0.50134134650000
O -3.26707645300000 -1.39167959620000  2.35538286330000
O -3.35974404000000 -4.48020933110000  2.08088827020000
O -3.84802504490000 -2.99150103100000  4.47439993280000
O -2.10481488620000 -4.85691425160000 -0.29212332680000
O -3.81811975470000  0.48739733810000  0.39215449380000
O -3.73009623920000 -2.64170152820000 -0.35968094890000
O -5.18432704750000 -0.99323253570000 -1.51088566560000
H -1.98534673560000  0.64371874550000  0.34542513520000
H -1.23690286850000  1.80942993920000  0.64789391690000
H -0.96299321820000 -0.70076557840000  0.50250741000000
H -0.60351924180000 -2.22381869120000  0.39744777250000
H -2.35246711300000 -1.54089654470000  2.05820711040000
H -3.65678489840000 -1.03128248080000  1.51709266920000
H -3.72717943920000 -3.56420514110000  1.79719093880000
H -3.29501290490000 -4.40131765080000  3.02036497350000
H -3.87485421840000 -2.37742359090000  3.71507314190000
H -4.56989404670000 -2.60246242110000  4.97542125700000
H -2.13307095720000 -5.73203813750000 -0.66807105210000
H -2.40879874580000 -5.06712363120000  0.66030299930000
H -4.29993171170000  0.13122414070000 -0.44803657540000
H -4.40383141340000  1.12114910950000  0.84245724260000
H -2.95861033950000 -2.29173404140000  0.13186024030000
H -3.41294453100000 -3.60901482670000 -0.42194905180000
H -5.91101787190000 -1.39191209140000 -1.93269379140000
H -4.70583418890000 -1.77164562740000 -1.14712773210000
27
Energy/monomer =  -0.173738  +-  0.00290379  eV
O -0.27777709160000  0.59245230960000  1.31275013190000
O  0.21210082930000 -1.55596135880000 -0.12575565680000
O -0.86709491850000 -1.95113797480000  2.43170037280000
O -5.03361760920000 -2.27897628680000  0.48162656690000
O -3.66118348780000 -1.96713461970000  2.72004217980000
O -3.64576320040000 -4.59591548420000 -0.45627743980000
O -2.80347232660000  0.95056997000000  1.45524334360000
O -2.44280422540000 -2.21187924510000 -0.64727060850000
O -4.29152104680000  0.07837331400000 -0.64227534950000
H -1.26553696340000  0.85684378560000  1.22506861780000
H  0.19875458630000  1.44191265430000  1.50049029110000
H  0.07912582800000 -0.61580001910000  0.22665912940000
H  1.10127335500000 -1.83253578630000  0.10647345600000
H -0.64050159170000 -2.09215191520000  1.46007594390000
H -0.37704784280000 -1.09573548900000  2.50883324070000
H -4.22044811470000 -1.84421495910000  0.16154078370000
H -4.87666201900000 -2.27963314390000  1.46242817800000
H -2.67118091680000 -2.22275565810000  2.54229934750000
H -3.76204291460000 -1.85605938890000  3.71330800530000
H -3.73634321570000 -5.25328585590000  0.19390058040000
H -4.21886867190000 -3.82779899080000 -0.20279535070000
H -3.31576523780000  0.56054553230000  0.71388526260000
H -3.01115922600000  0.31632150040000  2.14087293590000
H -1.49646045880000 -2.19402739260000 -0.67145687560000
H -2.82304153620000 -3.08079062710000 -0.56257289200000
H -4.94334720980000 -0.71926498210000 -0.44680633280000
H -3.57090133490000 -0.41809655980000 -1.13734949570000
27
Energy/monomer =  -0.221613  +-  0.00396774  eV
O  0.63811699460000  0.72044885730000  1.30624134240000
O -0.41735090450000 -1.33794587030000 -0.00313247050000
O -0.10880394950000 -2.28912608550000  3.19990595630000
O -3.39935907920000 -2.54073803760000  4.70308225160000
O -0.79068144560000 -1.79171055080000  5.73004534270000
O -2.24923208860000 -3.65746147040000  2.49438938320000
O -0.81550363220000  0.25700846840000  3.41366796470000
O -2.88037204110000 -1.70054107270000  0.80082280830000
O -3.65266257200000 -0.41456968590000  3.05515738450000
H  0.15522243030000  0.59786954700000  2.17482829660000
H  1.28702557180000  1.49616829780000  1.34805190730000
H  0.05495187370000 -0.56949805110000  0.46589610230000
H  0.26304912450000 -1.94853800670000 -0.28099886070000
H -0.75441800720000 -2.74589180070000  2.67169004380000
H  0.27070070400000 -1.70306580790000  2.48336740980000
H -3.73272233410000 -1.79008600510000  4.13228936570000
H -2.65130146990000 -2.13354327420000  5.12671101190000
H -0.45370213120000 -2.19826497530000  4.87884033220000
H -0.11442292340000 -1.16396540260000  6.03195665080000
H -2.34736404990000 -4.59053740140000  2.29472013220000
H -2.69987181680000 -3.58890496390000  3.33113127930000
H -1.81214322280000  0.30493139430000  3.63178937170000
H -0.60679252110000 -0.68217572950000  3.71158985350000
H -2.08588972250000 -1.39009912330000  0.39388281900000
H -2.71152148040000 -2.54221724660000  1.25211646260000
H -4.56885602960000 -0.17505790700000  2.81933908730000
H -3.22474762180000 -0.74358721580000  2.18350913870000
27
Energy/monomer =  -0.19485  +-  0.00330606  eV
O  0.57883313260000 -1.61037219840000  0.31083719050000
O -0.72520244960000 -3.21985834860000  2.06880853110000
O  0.96505057830000 -3.37742056180000  4.28802455670000
O  1.08121050500000 -0.63475284240000  5.98873077770000
O  2.72317802010000 -1.44008826100000  3.95151999360000
O -0.80937142150000 -2.53773904510000  6.20825172010000
O  1.21719939440000  0.04874897990000  2.17749435670000
O -1.41971940150000 -1.41716909730000  3.94070428720000
O -0.21449832420000  0.86566279450000  4.19411123440000
H  0.85380834050000 -1.11313447690000  1.10166970220000
H  0.70929306120000 -0.93310057480000 -0.37285234480000
H -0.35451429680000 -2.57321033040000  1.39870585770000
H -0.71261110050000 -4.02593236660000  1.53615299990000
H  0.46949964550000 -3.11207698890000  5.08372704480000
H  0.46203798280000 -3.20453769680000  3.44507002510000
H  0.73709553540000  0.22740791970000  5.71922139590000
H  1.79615916510000 -0.81283865080000  5.31012386730000
H  2.25629722440000 -2.29845165480000  3.99827384080000
H  3.53836959580000 -1.61184797030000  3.36173862390000
H -0.54606074580000 -3.01167555780000  7.03066143500000
H -0.04963455070000 -1.83975017250000  6.18115907540000
H  0.47090100050000  0.36730499870000  2.84384084130000
H  1.78283448800000 -0.49048455340000  2.78972617540000
H -1.64207278450000 -2.07893088090000  3.27398464390000
H -1.14110660200000 -2.07440925710000  4.68690625320000
H -0.82302864400000  1.59172591860000  4.36511047660000
H -0.71653221280000  0.00092632410000  4.05206011830000
27
Energy/monomer =  -0.236884  +-  0.00391439  eV
O  0.68536067380000  0.62810723870000 -0.13596315780000
O -1.03993051110000 -1.19291476890000 -0.14116215660000
O  1.06142117980000 -2.56295587840000  1.28175776610000
O  1.79162679220000 -1.28325801430000  5.16098772920000
O  3.89204184820000 -1.62024724120000  3.41389634180000
O  0.11875218960000 -2.72481497360000  3.71876501750000
O  2.34650727920000  0.00446760870000  2.07627510460000
O -0.91215223480000 -0.20461102980000  2.69460446790000
O  0.76675399170000  1.31154284630000  3.87260279670000
H  1.38879974570000  0.54239792010000  0.49244009990000
H  0.75618751210000  1.50609492910000 -0.56566422940000
H -0.34647693420000 -0.58809757330000 -0.46175753210000
H -1.84634249110000 -1.07038929140000 -0.65315223010000
H  0.67489905190000 -2.74976510980000  2.18021730850000
H  0.28364333870000 -2.47178975330000  0.71490227850000
H  1.20058954030000 -0.56322440850000  4.94425656400000
H  2.54497516150000 -1.28788746140000  4.59217217200000
H  3.62281359090000 -2.49557402500000  3.09656620680000
H  3.53449226820000 -0.93219649170000  2.79685573670000
H -0.00457723390000 -3.66399503310000  3.99645141210000
H  0.77600059530000 -2.28774961440000  4.29814533070000
H  1.88516221980000  0.34008881200000  2.93424548340000
H  1.91393634630000 -0.88434169140000  1.86196472350000
H -0.99161133340000 -0.33509461050000  1.71234770560000
H -0.70519274240000 -1.08813354610000  3.09635369350000
H  0.37989492600000  2.06366591150000  4.32627592050000
H -0.05107058860000  0.81104457380000  3.53562047930000
27
Energy/monomer =  -0.100235  +-  0.00306146  eV
O -2.34567125610000  0.66118801220000  1.27860079940000
O -0.38979639210000  1.20988159350000 -0.33596270640000
O  0.38270453680000  2.42750439880000 -2.34924377850000
O  0.73684645410000  4.29762393980000  0.88963400920000
O -1.60258643640000  3.49937364590000  0.76641336740000
O -1.97611622070000  1.67063493900000 -2.78560207200000
O  0.03322358740000  5.39430766360000 -1.69873836360000
O -2.51949091930000  4.16869940970000 -1.91308286010000
O -3.31696631480000  1.97667798590000 -0.67284629350000
H -2.95092314410000  1.03634815700000  0.63250665080000
H -2.81443130580000 -0.12191494700000  1.62704792890000
H -0.96970340390000  0.73571828690000  0.27574546620000
H -0.19283091430000  2.04087833100000  0.07666034660000
H  0.16092637200000  1.89985347170000 -1.57938947640000
H  1.34019039840000  2.39298798200000 -2.42241372870000
H  1.22399294560000  4.48292030420000  1.66147830970000
H -0.21159636080000  4.05188341220000  1.10109118940000
H -2.00660668530000  3.59723381210000 -0.11969874130000
H -1.86421757330000  2.59698319120000  1.08120786540000
H -2.05503003610000  1.50823981100000 -1.84069428820000
H -1.06188471870000  1.83296647550000 -2.91743657700000
H  0.18984150010000  4.55533328230000 -2.18510881800000
H  0.31742714730000  5.02826766440000 -0.81562521730000
H -2.27500302160000  3.51528973750000 -2.54077552440000
H -1.83157206290000  4.86543216040000 -1.92326308770000
H -3.23549753530000  1.64679024730000 -1.56940182760000
H -3.32333337420000  2.93587904750000 -0.78513983650000
27
Energy/monomer =  -0.116059  +-  0.00410523  eV
O -1.27973164180000  0.60396111640000  0.70485485500000
O  0.64480422440000  1.90778936150000 -1.22062848740000
O  0.98828656810000  2.16968029350000  1.20350537070000
O -1.28275894080000  3.72036477900000  3.41836103360000
O -2.84307912030000  1.83727758920000  2.33988276480000
O -1.34394865090000  3.18266449830000 -2.17411338250000
O -0.14014664230000  4.56262043640000  1.19850490990000
O -2.01180495290000  3.01562121020000  0.19390779740000
O -2.49163806150000  0.67585490620000 -1.52882190690000
H -1.07345072960000  1.42229470860000  0.19735445440000
H -1.72086395160000  0.07720987600000  0.02258937910000
H  0.69771671980000  0.94246556360000 -1.19797638740000
H  0.89357817870000  2.16441727560000 -0.29511212500000
H  0.81660955280000  3.04490324980000  1.59761812010000
H  0.14592448790000  1.69404819700000  1.30748601980000
H -1.89214287700000  2.92750204980000  3.28799669630000
H -0.90019928200000  3.51587126040000  4.28239943570000
H -2.69934341820000  2.50867090110000  1.62051766750000
H -2.40897641120000  0.97139591750000  2.16116475980000
H -0.42285022320000  2.81813368150000 -2.17779185690000
H -1.41489611460000  3.42380095180000 -3.10935553560000
H -0.54752678570000  4.31716948280000  2.02385919410000
H -0.04390477850000  5.54485963040000  1.11599789310000
H -2.24009793650000  3.02669901730000 -0.71580796920000
H -1.54713158480000  3.85068178600000  0.38433598020000
H -1.97751541480000  1.45911011120000 -1.86434963470000
H -3.04010731580000  1.02173260560000 -0.82411191750000
27
Energy/monomer =  -0.12471  +-  0.00330142  eV
O  0.50605974740000 -0.24641904640000  3.02646234750000
O  1.28262532730000 -0.93948701060000 -0.85060882280000
O  1.63371443630000  0.91829873500000  0.82442733610000
O  1.47333746330000  2.20843085850000  3.56756492090000
O -1.34318394750000  1.88074413900000  3.21524567010000
O  0.61967055240000  1.50939174790000 -1.85961873240000
O  2.65787136240000  2.97678687270000  1.40598651150000
O -0.89677260590000  1.51249205410000  0.54078835220000
O -0.81571111970000 -1.20552225610000  0.89661207380000
H -0.28209496950000  0.35955490790000  3.34969550120000
H  0.03011090170000 -1.04607743330000  2.61053271490000
H  1.94661882370000 -1.65042866810000 -1.00365458370000
H  1.63560389820000 -0.28844101280000 -0.14409149460000
H  2.10217608040000  1.76101539510000  0.78619060300000
H  1.58067302370000  0.69267128690000  1.76294869950000
H  0.64421572270000  2.68847567750000  3.53939368920000
H  1.34582369770000  1.22099991360000  3.42619491350000
H -1.36020562930000  1.89198804550000  2.20191320620000
H -2.27238643520000  2.15943027010000  3.40863658410000
H  0.96604801690000  0.81262268830000 -1.22171563790000
H  1.36702802680000  2.04198588300000 -2.08354027360000
H  2.46558405870000  2.63802363290000  2.36753209180000
H  1.98289431910000  3.62070664740000  1.16783923990000
H -0.95012206030000  1.65662204050000 -0.44433524010000
H  0.04260384760000  1.29100108710000  0.65384602990000
H -0.23943774690000 -1.37147421300000  0.08470465150000
H -1.32199965680000 -0.39998175970000  0.66083682240000
27
Energy/monomer =  -0.180988  +-  0.00399186  eV
O  2.22422011920000  1.36451224120000  0.80579839640000
O -1.86681039830000  0.95834324880000 -0.11382271100000
O  0.01578936300000  2.36190364290000 -1.00301307220000
O  1.49433563250000  4.32234544410000  0.67902503530000
O -0.33325970290000  3.83682830230000  2.29627824420000
O -3.34327098370000  3.25788570080000 -1.37691498710000
O  0.39766023610000  6.04912847660000 -0.82310298280000
O -1.36762268780000  4.36309186170000 -0.23175876400000
O -0.06146055380000  1.31091980800000  1.73662213980000
H  2.74926555510000  0.57857423830000  0.74050559800000
H  1.28896675210000  1.05179398950000  1.03457431220000
H -1.12438360860000  1.45474623860000 -0.55406877050000
H -2.02349519130000  0.11779645630000 -0.59944534720000
H -0.33974165570000  3.22249664340000 -0.96676329420000
H  0.78937091430000  2.51638105860000 -0.42458216120000
H  0.96251266990000  4.22372332930000  1.47749192750000
H  2.16613496120000  3.59314820500000  0.79600233960000
H -1.03164763690000  3.99173883680000  1.53228465610000
H -0.56332653990000  4.49304256010000  3.00987402150000
H -3.00936514410000  2.34516766020000 -1.13466596110000
H -3.47611965420000  3.22966603700000 -2.34056160530000
H  0.94588679170000  5.42943959740000 -0.22712849140000
H  0.92240860250000  6.84378830760000 -0.83968732240000
H -2.15237695630000  4.14123259450000 -0.79275778510000
H -0.90305369550000  5.11109373210000 -0.67385463030000
H -0.21788757770000  2.17520344430000  2.19409577490000
H -0.95414948160000  1.07875928260000  1.34582173690000
27
Energy/monomer =  -0.0336885  +-  0.00296184  eV
O  2.10331817230000  2.10096752460000  1.59122547380000
O -0.23283871310000  1.63710019130000 -0.16096249810000
O -1.06611745340000  3.19892760900000 -2.14427644180000
O  1.10112121750000  4.37593439020000  0.61698646110000
O -0.58801324130000  5.45125412600000  2.54315461470000
O -2.47032000190000  2.53686597920000  0.20132385360000
O -0.01771191710000  5.40690726550000 -1.32636886930000
O -1.88490693100000  5.07234385760000  0.32904020910000
O -0.22193321840000  2.51947226840000  2.36553500810000
H  2.80685119600000  1.79468480580000  2.17910446360000
H  1.27650352680000  2.11697665430000  2.13745187210000
H -0.65647882570000  2.22148528290000 -0.85990140820000
H  0.45567710800000  2.16636760650000  0.33865194620000
H -0.69275934790000  4.15499855680000 -2.11494151100000
H -1.44323689110000  3.17491333380000 -3.05458694540000
H  0.50919454300000  4.47162797220000  1.41812008380000
H  1.59384068160000  3.57059101500000  0.98878150950000
H -1.16801227830000  5.38836805170000  1.72571570510000
H -1.05728558860000  5.91748595530000  3.24749878210000
H -1.62006547490000  1.99218396880000  0.03807775680000
H -3.18892190240000  1.94234059980000 -0.17997477180000
H  0.49671654810000  4.74911232470000 -0.75807145310000
H  0.75761135300000  5.87888592400000 -1.67744951220000
H -2.18566806800000  4.12595810100000  0.14498719940000
H -1.09812552750000  5.37586622020000 -0.25773792990000
H -0.74688876870000  3.21529143650000  2.74047396420000
H -0.79370172990000  2.17595619680000  1.53913094710000
27
Energy/monomer =  -0.15021  +-  0.00314775  eV
O  1.19117587740000  0.76742737570000 -1.01619429630000
O -1.71850146880000  1.07156631630000 -0.81721694360000
O -2.20599131960000  3.11877333100000 -2.39853195950000
O  0.36872454940000  3.11526262210000 -1.51997977600000
O  0.48985905400000  4.55224712420000  0.63482881920000
O -1.28606154110000  0.94562632740000  1.66877623930000
O  0.38916676820000  5.47458542180000 -2.69084489650000
O -2.00155036310000  3.69415875920000  0.22850628620000
O  1.11993309750000  2.15124896310000  1.13092910180000
H  1.78501941110000  0.10306174290000 -1.23604403480000
H  1.55473339820000  1.27238075300000 -0.25936285060000
H -2.14890526250000  1.65728468860000 -1.52400948470000
H -0.78768383550000  1.03942959210000 -1.16450174940000
H -1.26100817130000  3.16651993080000 -2.25771605710000
H -2.46688542790000  3.87607670410000 -2.89940840390000
H  0.78439465770000  3.59812599540000 -0.72658288210000
H  0.57140421220000  2.14364842800000 -1.47133022930000
H -0.48279824950000  4.66441117670000  0.77911068670000
H  0.93789559490000  5.37218767460000  0.74745693170000
H -2.01773755080000  0.77012766890000  2.29791313500000
H -1.62649499760000  0.76508465370000  0.75184385650000
H  0.42055238840000  4.50321325150000 -2.65781515530000
H -0.21054181000000  5.71678484450000 -3.40682161630000
H -1.65947418270000  2.81154804420000  0.34360708170000
H -1.97558590530000  3.84338948530000 -0.74202315350000
H  0.79824383800000  3.08716178150000  1.17113732230000
H  0.28315764370000  1.61821513840000  1.36736137040000
27
Energy/monomer =  -0.11649  +-  0.00333812  eV
O  1.21214160810000  0.07547775170000 -0.99981201080000
O -1.37882845160000 -0.34421917760000 -0.77822713180000
O -3.15190951160000  3.06398833110000 -0.76967800470000
O  0.05317474680000  2.71207639090000 -1.48853634920000
O -0.05507795740000  3.96060633190000  1.11338746990000
O  0.36225473590000  0.92641078620000  2.56279964280000
O -1.48268193780000  4.95738417980000 -1.25131855340000
O -1.50436245220000  1.70975049770000  0.72756494390000
O  1.60896929920000  2.07091556760000  0.70461679770000
H  1.99479865010000 -0.45701411380000 -1.29833241230000
H  1.54243967750000  0.76737889790000 -0.43590484850000
H -1.67505876440000 -1.25071442510000 -0.69989673530000
H -0.38440364760000 -0.33422123200000 -0.73273781050000
H -3.03242348330000  3.99990420010000 -1.09622722820000
H -3.80138066430000  2.75788692390000 -1.38818235650000
H  0.56846056600000  3.01301334480000 -0.69657734610000
H -0.05871524470000  1.79838435420000 -1.26127071860000
H -0.62940852400000  3.18768826510000  0.81210840580000
H -0.42805591190000  4.67693570560000  0.50298579650000
H  0.14444191780000  0.59442152990000  3.47774905380000
H -0.49917763540000  1.25016707410000  2.18780400160000
H -0.88447806660000  4.19131208670000 -1.19159791430000
H -1.13281908550000  5.27899921680000 -2.08049000900000
H -1.42707064390000  0.89351923140000  0.16115675210000
H -2.04003978420000  2.38940898580000  0.23926030840000
H  1.41578241440000  3.00881400670000  0.95618717110000
H  1.02630599700000  1.60195392590000  1.40031750050000
27
Energy/monomer =  -0.107826  +-  0.00400597  eV
O  1.44881703080000  0.36846544480000  0.17450494370000
O -0.27933599170000 -0.01770807900000 -1.77431930820000
O  0.79821873130000  4.69663789250000  0.14851863220000
O  2.62739611600000  2.91132946700000  0.00318888540000
O  0.78603693810000  4.51567743580000  2.79829238140000
O  0.37896890790000  2.15695241410000  1.85447534430000
O  2.08893493310000  3.57171106150000 -2.34587036520000
O -0.11481514040000  2.40891601350000 -0.91350053650000
O  2.94957404110000  2.76262604260000  2.54939854100000
H  2.35901166300000  0.72018867180000  0.07045569280000
H  1.05528125290000  1.02780089180000  0.77037116790000
H -0.36999132020000 -0.95582782740000 -1.76548475520000
H  0.47576128210000  0.07161505080000 -1.15905861180000
H  0.05054555460000  4.24868670380000 -0.46316488590000
H  1.60576601200000  4.36178917900000 -0.25756355730000
H  1.75128062930000  2.53072128860000  0.20388719480000
H  3.01303379970000  2.98195425490000  0.95950977230000
H  0.95928558220000  4.94099170620000  1.91933819610000
H  0.12594144650000  5.07963341820000  3.20918753340000
H  0.42548787900000  2.99832247240000  2.42862659570000
H  0.09267272900000  2.45677296010000  0.92165049870000
H  2.67114037020000  3.28945158740000 -1.60398455320000
H  2.62815531050000  3.62331006820000 -3.10557376890000
H -0.62761799600000  1.73583685540000 -1.34333320640000
H  0.62284158410000  2.48549372650000 -1.55960401770000
H  3.15188207470000  3.38063759590000  3.20456320380000
H  1.99352742590000  2.54933934100000  2.55123810640000
27
Energy/monomer =  -0.129533  +-  0.00273252  eV
O  0.85057119700000 -1.01202008600000  2.47776793260000
O  0.28183254860000 -1.37331672630000 -0.09926488670000
O  0.65225920500000  3.48955733850000  3.60363087700000
O  2.28926526720000  1.79027060500000  2.45557763980000
O -0.52304195190000  2.40349229330000  5.67241642140000
O -0.07300676990000  0.99754291010000  3.73151687390000
O  0.97223784000000  1.10832924110000  0.19180584630000
O -1.04220082540000  2.79573581270000  1.52198774140000
O  2.02038185370000 -0.24553733310000  4.51052376550000
H  1.56953567460000 -1.15305943520000  3.06898373960000
H  0.37944439480000 -0.22101950190000  2.86266861270000
H  0.59732753410000 -2.24523683850000 -0.45579862700000
H  0.52574884280000 -1.37651054980000  0.83035851250000
H  0.08007066930000  3.73228957850000  2.78409563660000
H  1.48000313760000  3.10402676550000  3.24040926130000
H  1.84242901500000  1.60303887320000  1.57400972810000
H  2.36811822030000  0.85956358150000  2.70074833350000
H -0.04837653450000  3.06780137960000  5.08157605720000
H -0.57178975950000  2.74618468750000  6.57510571760000
H -0.45001035930000  1.45024685950000  4.52101646960000
H  0.66771581090000  1.52299889070000  3.33817597470000
H  1.20074254380000  1.60577189550000 -0.60343388310000
H  0.62166346640000  0.15340391040000  0.00627170570000
H -0.67413844910000  2.18536771840000  0.87461319260000
H -1.14040491100000  2.25933152570000  2.32047219480000
H  1.21901501800000  0.24106253480000  4.31809988270000
H  2.33938220500000  0.09124889850000  5.33781442170000
27
Energy/monomer =  -0.113038  +-  0.00303148  eV
O -0.00039488250000  0.19939177970000  1.62055015530000
O  2.41089446590000 -0.27009715950000  0.69074081620000
O -0.84414960550000  0.72291192220000  4.32432690190000
O  1.91524060370000  1.41599382500000  3.42974132630000
O  0.21055537900000 -1.66163841230000  5.40320315790000
O -0.06772143980000  2.61484945520000  2.18534382050000
O  3.92092738740000  1.43137873670000  1.67626197200000
O  0.41365510630000  3.07108757830000  4.84530139970000
O  1.62691225240000 -1.38093239660000  3.03969959300000
H  0.32192675390000  0.41442226980000  2.53789342280000
H -0.48111938400000  1.05757732680000  1.36858654710000
H  2.36692785140000 -0.61420170690000  1.61914517120000
H  1.47170472850000 -0.06576388740000  0.59544860520000
H -0.39592685230000  1.60838036500000  4.30417582800000
H -1.35808909110000  0.64094908890000  3.48051286580000
H  2.84786500300000  1.38612459760000  2.99781453430000
H  1.89711470310000  0.54269449790000  3.83357872710000
H -0.01126631450000 -0.76098282360000  5.00832059850000
H -0.70373979740000 -2.00360733930000  5.48775143540000
H -0.20256840430000  3.21830862590000  2.94734691140000
H  0.69759848320000  2.05245650710000  2.46704647330000
H  4.20043119500000  2.32458648570000  1.47507901250000
H  3.41114494450000  1.07026983300000  0.91023536990000
H  1.11965808660000  2.62378345050000  4.34876645000000
H  0.79935548370000  3.35349119480000  5.67915950570000
H  0.85852783470000 -1.05778364610000  2.53375060990000
H  1.31648187890000 -1.88903082190000  3.75682575480000
27
Energy/monomer =  -0.116732  +-  0.00359694  eV
O -1.90336415640000 -0.73177098620000  1.05136035700000
O  0.05058551190000  0.84226204660000  0.10527757340000
O -3.49033975370000  0.50109270300000  4.95380759360000
O  0.20240912500000  1.84194377650000  4.44012129750000
O -1.83926211600000 -1.17117952530000  3.61211261840000
O -2.44376856320000  1.47073535980000  2.64034808030000
O  0.57639501030000  2.86008498560000  2.03756452380000
O -1.95612254260000  2.55225988570000  5.29414071500000
O  0.34335579870000 -0.38543875420000  2.86331000980000
H -2.21489549630000 -1.16654632800000  1.85413834750000
H -2.39585535540000  0.08538610670000  1.20187303170000
H  0.98132577610000  0.49381062140000 -0.05609222500000
H -0.54786893340000  0.08364035160000  0.21518214610000
H -3.00190686620000  1.36163213090000  5.18683462240000
H -4.24304300290000  0.50053095120000  5.53114103320000
H  0.59450558500000  2.22317020950000  3.62859877920000
H  0.17881343120000  0.90923981640000  4.23074079780000
H -1.65816404100000 -0.28055852590000  3.16791334180000
H -2.55604221570000 -0.89738357530000  4.22302670420000
H -3.01202889900000  1.25488458670000  3.45975430610000
H -1.81139776840000  2.07245192850000  2.93526577500000
H  0.29946740220000  3.58554865640000  1.51346276990000
H  0.70509847870000  2.05157138250000  1.50942435260000
H -1.04730319270000  2.34101865360000  4.90373617390000
H -1.77207126520000  3.48111996040000  5.63739304570000
H -0.10660446040000 -0.29802405810000  2.02821972640000
H -0.17158004180000 -1.17043485210000  3.34626477980000
27
Energy/monomer =  -0.120178  +-  0.00331485  eV
O -0.78719175660000  0.87983855590000  0.39686730450000
O -1.41554353150000 -0.90454004090000  2.35128634310000
O -3.81655988300000 -0.31455885260000  4.22726809660000
O -0.22281911870000  0.53123222400000  6.02637421560000
O -2.68693135130000  1.42464034280000  1.93425741180000
O -1.68746760070000  2.03341008850000  4.23381030330000
O  0.39162444160000  0.82331177850000  3.05234025720000
O -2.77826130130000  0.97801777430000  6.49054239070000
O -1.43487934900000 -1.50445783480000  4.88970700710000
H -1.56186128280000  1.52749272200000  0.51379075570000
H -0.56803979800000  1.08872410300000 -0.51858458550000
H -1.36663810780000 -0.21497591200000  1.67332581960000
H -2.08390874260000 -0.58917405090000  3.01084307360000
H -3.52964706620000  0.43434309480000  4.75369842440000
H -4.78153132300000 -0.32646300950000  4.31335013330000
H  0.69594871680000  0.33710295690000  5.71709456830000
H -0.63915297180000 -0.26402332580000  5.55842814540000
H -2.19166961860000  1.82655450420000  2.77868067600000
H -3.45985928260000  0.95149438550000  2.14285224340000
H -1.95439648240000  2.20216448040000  5.16135746970000
H -0.76243795680000  1.72028145490000  4.32722366490000
H  0.35640908350000  1.11527128070000  2.09416050900000
H -0.08196274530000 -0.03229337690000  2.89380657170000
H -1.79775055160000  0.77093025220000  6.52254371270000
H -3.19454284460000  0.54452383010000  7.26380402360000
H -1.25747778770000 -1.46207594660000  3.91431327180000
H -2.43342912850000 -1.48756158910000  4.93477745080000
27
Energy/monomer =  -0.116138  +-  0.00312717  eV
O -1.63170951930000  0.77631794840000  1.01577611500000
O -0.81579592250000 -1.72507554070000  1.81347016220000
O -3.44524804760000  0.07821848780000  2.72167106010000
O -1.19900836840000  0.49995881800000  6.07980707040000
O -1.99166451380000  3.16575535650000  0.38649825460000
O -2.87176366790000  2.79274944160000  3.07198558430000
O -0.66204806250000  1.23257596060000  3.33624723400000
O -3.57040567200000  1.68548730670000  5.29689382490000
O -1.57245927840000 -1.12355306320000  4.15944102140000
H -1.39776879040000  1.16839564860000  1.88027751270000
H -1.69406139670000  1.52511357730000  0.43501961780000
H -1.21788408610000 -0.94768556810000  1.33246712450000
H  0.06121779780000 -1.85542714600000  1.41812734140000
H -2.97651226220000  0.35515614320000  1.93798723040000
H -3.41007550260000  0.88404999970000  3.30838196990000
H -1.03005885880000 -0.11260480510000  6.80451556950000
H -1.15939855930000 -0.08710574300000  5.26595307340000
H -2.41581412060000  3.02570359930000  1.30987280090000
H -1.43773754640000  3.93269052690000  0.59454551970000
H -3.39378178510000  2.63790581200000  3.82383518980000
H -1.99627900950000  2.71544749240000  3.45667163030000
H -0.48120418470000  1.23046790130000  4.30284940100000
H -0.67400248920000  0.28384690930000  3.20804262740000
H -2.61136904300000  1.32894745930000  5.57606613880000
H -4.14739471750000  0.89853312340000  5.29739569440000
H -1.27493749420000 -1.49715682860000  3.30225410060000
H -2.41042830010000 -0.64698938160000  3.84451318000000
27
Energy/monomer =  -0.11015  +-  0.00339938  eV
O -0.02319226780000  0.31292816010000 -0.29196200130000
O -0.62188391680000 -1.96477291480000  1.12448967170000
O -3.24550049960000 -1.43291359310000  0.23306492650000
O -1.72787740700000 -0.63001345810000  4.02255693840000
O -2.69337230870000  1.28742802940000  0.14427968030000
O -2.94698568560000  2.43370263880000  2.37198524060000
O -0.34266111510000  0.99403679150000  2.34712408360000
O -3.79731637020000 -0.10019795300000  2.51065756240000
O -2.67343655070000 -2.57674883990000  2.61593004270000
H -0.98770404260000  0.55104808420000 -0.16715559260000
H  0.39303268860000  0.74954392040000  0.45903659740000
H  0.17611786690000 -2.53311508400000  1.02823308890000
H -0.31461574570000 -1.30457955300000  0.45099393580000
H -2.94023773400000 -0.45507132000000  0.27437786950000
H -2.36372758470000 -1.87422391070000  0.26085910560000
H -2.00680982140000 -1.47774499760000  3.73911082810000
H -1.37571070380000 -0.77298403120000  4.86939028410000
H -2.89899639800000  2.04475704000000  0.68055213560000
H -3.19548123390000  1.48623567630000 -0.61981670380000
H -3.45055816190000  1.62822347830000  2.18862064260000
H -3.48436765170000  3.09050088750000  2.77798044210000
H -0.46432425430000  0.25676798570000  2.97098911030000
H -1.07378555970000  1.64089682130000  2.60023558810000
H -3.10904259500000 -0.49113321240000  3.06527130280000
H -3.63039166050000 -0.53001570400000  1.64354030380000
H -1.80005971620000 -2.27477576440000  2.20296329190000
H -3.37339797670000 -2.38548916460000  1.90822898760000
27
Energy/monomer =  -0.0632385  +-  0.00333245  eV
O -2.72353004540000  0.65167148090000  0.93709108100000
O -1.06429937790000 -0.00057530900000 -0.74443915530000
O -4.37045794730000 -1.44346544260000 -0.36581555990000
O -2.20104782410000 -3.35636016390000  1.94017679160000
O -5.19118482550000  0.55250839050000  1.20784238170000
O -5.66511895900000 -1.24147643030000  3.34650083510000
O -3.19380290010000 -0.85760175690000  2.88632191630000
O -4.76998904840000 -2.89630706960000  1.61440934650000
O -1.67877360940000 -2.41684684550000 -0.28949228540000
H -3.59216049150000  1.06495942870000  1.06677592490000
H -2.63684942900000  0.10957978540000  1.75780758050000
H -1.12401483390000  0.42973315090000 -1.60656073520000
H -1.64461766300000  0.61387812730000 -0.13492156890000
H -4.41600957300000 -0.52942903470000 -0.02156660790000
H -3.47866458010000 -1.59452962470000 -0.82208835610000
H -1.85735111040000 -3.67131041320000  1.03542286790000
H -3.05899944170000 -3.79463604840000  2.11232806660000
H -5.35885096190000 -0.05107856630000  1.96555184900000
H -5.88564629960000  1.21475800760000  1.12551245950000
H -5.47386294290000 -2.13627432640000  2.84412087410000
H -5.99493576640000 -1.56021542760000  4.25811661870000
H -2.69754762220000 -1.70209540670000  2.83700121020000
H -3.88258728160000 -0.99209933520000  3.57042422560000
H -3.99430757980000 -2.35883108850000  1.80610004850000
H -4.91795867310000 -2.71279203940000  0.65092517900000
H -1.17175949880000 -1.72771959270000 -0.84821497440000
H -1.76600607790000 -2.07579587250000  0.56777349180000
27
Energy/monomer =  -0.104722  +-  0.00343058  eV
O -0.90645079670000  0.64051768850000  1.13351599550000
O -0.49022637890000 -1.54109031950000 -0.52739909740000
O -2.87668231340000 -1.56782769720000  0.73593329180000
O -1.70880807220000 -2.98703475080000  4.44427049440000
O -3.31052560890000  1.11164119390000  1.35541520560000
O -4.44493724180000  0.55162010290000  3.75077510150000
O -1.52122942980000  0.29020833630000  4.00023798640000
O -3.51570727150000 -1.61604907210000  3.09853754120000
O -0.82026912220000 -1.74698760700000  2.53431159970000
H -1.71560260890000  1.10566875820000  1.25264565820000
H -0.59409151280000  0.42455427450000  2.02153839300000
H -0.06399812340000 -1.59892094200000 -1.42482207040000
H -0.36838942250000 -0.62100861980000 -0.27799019730000
H -2.63503406580000 -0.65981649780000  0.82025733990000
H -2.60056036670000 -1.92156589710000 -0.14241691690000
H -1.08833144310000 -2.66942893430000  3.67316077530000
H -1.11240806250000 -3.52494655370000  4.95943914660000
H -4.14899317520000  1.21181508400000  0.84473504990000
H -3.54311966920000  0.92572705340000  2.30876754920000
H -4.22253621470000 -0.33242150090000  3.44759588970000
H -5.34218858730000  0.56179000130000  4.07722958270000
H -2.47528521150000  0.14729123550000  4.19120755530000
H -1.42378769510000  1.10376833300000  4.47482512950000
H -3.08201503980000 -2.32402616500000  3.61889287250000
H -3.42946958660000 -1.93034899060000  2.15217950180000
H -1.21099964930000 -1.06459608180000  3.16912958870000
H -0.97618435260000 -1.40537517060000  1.62922109960000
27
Energy/monomer =  -0.144403  +-  0.00280692  eV
O -1.62785276190000 -1.12516761310000  0.13672799240000
O  0.59092252440000 -1.76703598240000  1.47157099160000
O -3.51914683400000 -2.80075462400000  0.28116201990000
O -2.83713816150000 -2.32933119340000  4.65176470270000
O -2.25069689040000  1.18487140810000  1.54010275860000
O -3.80079118400000 -0.47066415160000  3.11776451200000
O -0.78193269490000 -0.68613334710000  3.32171138050000
O -5.04538588520000 -2.65144322920000  2.44682036210000
O -1.97141174640000 -3.08586155920000  2.38631025700000
H -0.78831728500000 -1.39057651680000  0.51557376080000
H -1.82469450570000 -0.24924221050000  0.52071548510000
H  0.19225877470000 -1.29268220400000  2.17412435230000
H  0.28205912740000 -2.68815296540000  1.57487566200000
H -4.40217082870000 -2.49458845910000  0.43746682950000
H -2.95421370640000 -1.97540359040000  0.15617482010000
H -2.47522102110000 -2.86355129820000  3.93806443730000
H -3.01074857260000 -2.95642695510000  5.35623661920000
H -2.99103265730000  0.68510061370000  1.90963315850000
H -2.53008676520000  2.13324155050000  1.63337899970000
H -3.57352528790000 -0.98032782600000  3.93999352840000
H -3.96243543430000 -1.10612252630000  2.40454790270000
H -1.09835244390000 -1.13520298180000  4.08233015520000
H -1.54117511720000 -0.16313149240000  3.03998555070000
H -4.64458216980000 -2.53929012130000  3.33868555710000
H -4.34875056270000 -3.08191108520000  1.96331608240000
H -2.36389654440000 -3.21889946880000  1.48988603290000
H -1.63087125990000 -2.16615839820000  2.51672900300000
27
Energy/monomer =  -0.145139  +-  0.00338504  eV
O -1.36793109430000 -0.93880686200000 -0.05915917680000
O  0.90187715830000 -1.99553205490000  1.13796765790000
O -4.09681207020000 -1.46338773600000 -0.61502774130000
O -0.79810142170000 -0.04345964860000  4.48783215090000
O -1.76684554020000  1.68799792170000  0.60933589600000
O -3.52325806610000  0.94757063250000  2.47293357840000
O -0.06609644980000  0.57764082710000  2.02348960070000
O -4.14989746710000 -1.58918563830000  2.19784349550000
O -1.48233257110000 -1.73904719380000  2.61698327660000
H -0.56833703590000 -1.45963870740000  0.09310565280000
H -1.16872031540000 -0.03953260040000  0.22438639510000
H  0.53943199970000 -2.19558298710000  1.99403243340000
H  1.01823778680000 -1.02549078770000  1.17887802640000
H -4.41460758570000 -0.54456695890000 -0.62105211120000
H -3.08109995690000 -1.32681435820000 -0.47932305200000
H -1.13154688740000 -0.66946771070000  3.82968310140000
H -0.28696989760000 -0.53018036510000  5.14596073770000
H -2.56416997860000  1.80973755480000  1.27794850420000
H -2.18907228020000  1.35412673880000 -0.21743160350000
H -3.21902188780000  1.19415621680000  3.37367519970000
H -3.59265486980000 -0.09371943150000  2.44409232770000
H -0.30903857210000  0.46235845080000  3.02453534210000
H -0.59267839790000  1.25350039200000  1.58461220550000
H -5.11348275590000 -1.39832412480000  2.37332731840000
H -4.18286356800000 -1.90622301110000  1.25090559130000
H -2.25478434730000 -2.31441075620000  2.63290706120000
H -1.45665335710000 -1.24974527560000  1.77968483440000
27
Energy/monomer =  -0.143114  +-  0.00334252  eV
O -1.45197375130000 -0.36973347650000 -1.66568921630000
O  0.20780988190000  0.46622687670000 -0.02628213520000
O -2.03735224090000 -2.81312193800000 -1.02614577840000
O -2.66384493330000  0.00749097260000  2.62300693320000
O -3.79304075180000  1.97113043290000 -1.15694356070000
O -3.59301992940000 -0.67920474860000  0.00274863690000
O -2.13679958880000  1.55681246970000  0.76977641710000
O  0.10824483410000 -3.79864050750000  0.31352659680000
O -0.48339000620000 -1.45830722440000  1.37585170000000
H -0.78225240820000  0.14168082810000 -1.16354817900000
H -2.34043624920000 -0.16676922700000 -1.21888449350000
H -0.09419199210000 -0.33444706460000  0.53664190840000
H  1.17094352320000  0.34273234940000 -0.17934503900000
H -2.44952443550000 -2.66716765010000 -1.90165168400000
H -1.47597709430000 -1.92941591170000 -0.97133963200000
H -2.10716051880000 -0.17532839390000  3.39380375980000
H -2.29009232370000  0.74616552530000  2.12299060180000
H -3.91920212440000  1.03104187880000 -0.91575046750000
H -4.70927278360000  2.32621079710000 -0.92311833620000
H -3.26431577150000 -0.41708000270000  0.91297489620000
H -3.29328104030000 -1.54095903170000 -0.33620415380000
H -1.26174532770000  1.43134275140000  0.34277432880000
H -2.65502161660000  1.95470142250000  0.02402595630000
H  0.87112140220000 -3.93120858230000 -0.31515668410000
H -0.68550710370000 -3.67128030210000 -0.23095138180000
H -0.22290259770000 -2.37434145270000  1.06015648060000
H -1.37304667300000 -1.52458852520000  1.89430896390000
27
Energy/monomer =  -0.199575  +-  0.0042227  eV
O -2.14272915480000 -1.12182233150000 -0.86192890530000
O -1.34802803500000  1.10196917620000 -0.01584081160000
O -1.03408472770000 -3.37864758400000 -0.01114628810000
O -2.78209325270000  1.54949786090000  2.93990642030000
O -4.88247331660000 -0.72083414190000 -0.03369881060000
O -3.45562558850000 -1.01128656490000  2.32236842950000
O -3.78920306220000  1.71269994240000  0.61346045940000
O -0.70825832340000 -2.18568047930000  2.36668632520000
O -0.45813969290000  0.53199645820000  2.24197607510000
H -1.70075434220000 -0.23013164490000 -0.86221997050000
H -3.09000164750000 -0.98998647630000 -0.83757214690000
H -1.13451172480000  1.00063045270000  0.95017219190000
H -0.76565132780000  1.79675603280000 -0.27534623020000
H -1.08619114570000 -3.99331351300000 -0.75179106840000
H -1.34684635580000 -2.51727583280000 -0.28904012420000
H -3.31711150250000  0.81251673550000  3.31313008550000
H -3.22195658440000  1.79242995630000  2.10884138000000
H -4.27253882840000 -0.78988851070000  0.71988145830000
H -4.98939732860000 -1.68427419510000 -0.27477819850000
H -3.17097195790000 -0.12185665750000  2.06880018840000
H -2.62732689940000 -1.53750127480000  2.21435394820000
H -3.07659024450000  1.90537620500000 -0.03885527320000
H -4.44128535920000  1.19042085670000  0.13997383830000
H -0.88039137440000 -2.66158149070000  3.16452437070000
H -0.47612189290000 -2.80415701480000  1.63723917880000
H -0.41756890020000 -0.41403683410000  2.44500785140000
H -1.22499000290000  0.90083128900000  2.73556458860000
27
Energy/monomer =  -0.141587  +-  0.00321304  eV
O -0.40291194080000 -1.40725773780000  0.60529267100000
O -1.69626910380000  0.51375962430000  1.56065393220000
O -0.23181317450000 -3.68356251950000  1.76062441490000
O -5.84843423130000 -0.87552207330000  1.30664004750000
O -1.64675070530000 -1.60954132140000 -1.63969066130000
O -3.87648600960000 -3.06618745460000  0.03152088510000
O -3.60806129160000 -0.37877546570000 -0.27179444310000
O -2.78505908230000 -3.74686305860000  2.51975397580000
O -3.41831370420000 -1.19751238030000  2.26292683690000
H -0.49868944160000 -0.45737927430000  0.89314122770000
H -0.62146449370000 -1.41945026000000 -0.37868763960000
H -2.25791850550000 -0.29036087190000  1.80427263180000
H -1.81267046010000  1.19564486000000  2.32288077100000
H  0.66387894760000 -3.85745411850000  2.15341074930000
H -0.02930694410000 -3.01466761470000  1.06818614690000
H -6.11493405420000 -1.60850802630000  0.72230885290000
H -5.21238201680000 -0.28976159700000  0.73773988110000
H -2.15633815910000 -2.27469242200000 -1.10909536750000
H -1.77742428690000 -1.79697451020000 -2.59531357860000
H -3.93289680310000 -2.08535814940000  0.01025169250000
H -3.39502007490000 -3.34881379610000  0.80030472930000
H -3.03100147450000  0.03790499720000  0.41574064690000
H -2.95253291800000 -0.53057315040000 -1.07128673270000
H -2.94299396670000 -4.64230903850000  2.88604901460000
H -1.79745562000000 -3.71252522940000  2.28576392210000
H -3.24511534040000 -2.11542160010000  2.54896581510000
H -4.41038906930000 -1.16833951420000  2.05353387240000
27
Energy/monomer =  -0.142736  +-  0.00347185  eV
O -1.13430706580000 -1.77126743510000 -0.36940454110000
O  0.09558573300000  0.37765401720000  0.62630273190000
O -1.27596447840000 -3.73619595070000  1.06626606750000
O -2.62946773270000 -1.30900243340000  2.39368666070000
O -3.80690658880000 -1.44924534770000 -1.38479605190000
O -3.91843190110000 -3.17746799550000  0.59307829960000
O -2.53340063860000  0.47559504960000  0.45752247490000
O -0.71358064690000 -2.41935518210000  3.46378429370000
O  0.57921346130000 -0.20064964520000  3.09135185390000
H -1.89187915130000 -1.31268764010000 -0.80209344610000
H -0.83144965380000 -1.09345013090000  0.23699003770000
H  0.45974948490000  0.56110943470000  1.50383991740000
H  0.82235661210000  0.10642571100000  0.05894659660000
H -1.18686616970000 -3.03298888280000  0.36041179300000
H -0.75259784500000 -3.40007091360000  1.78876331280000
H -2.34570277900000 -0.46666908360000  1.91895491270000
H -2.98951766380000 -1.93281178900000  1.67954342060000
H -4.16171475710000 -1.84552609430000 -0.49145451520000
H -3.62970001260000 -2.19198506970000 -1.98296526660000
H -4.43426892440000 -3.81802434980000  1.13968304020000
H -2.98776497130000 -3.53662122560000  0.62193787490000
H -1.55592057030000  0.63470664170000  0.57817719760000
H -2.56674010060000  0.33382318250000 -0.50453454400000
H -1.50072273380000 -2.03569316910000  3.04386370950000
H -1.01632942130000 -2.68541544710000  4.36283630320000
H  0.16699285990000 -1.01902011300000  3.39666315560000
H  0.33026871960000  0.40028487780000  3.76761909660000
27
Energy/monomer =  -0.0623323  +-  0.00332812  eV
O  0.06273743070000 -2.05365648540000  0.78347899590000
O -0.08117152970000  0.55552499450000  1.92273606870000
O  1.34881960980000 -1.71063621930000  3.31050646330000
O -1.04196112280000 -1.83409598390000  5.73754418800000
O -2.09855108730000 -3.26585156950000  2.07994930000000
O -0.26028655120000 -3.97288373110000  3.95811627700000
O -1.38983119460000 -1.02565665890000  3.44434502250000
O  1.19482173520000 -0.96939642780000  6.35973212740000
O  1.14285942550000  0.65634942690000  4.28354234240000
H -0.81982861220000 -2.35969897890000  0.98665755820000
H -0.05662588000000 -1.18124294310000  0.42747776700000
H  0.30859217570000  1.44258606230000  1.72011462590000
H  0.21470301590000  0.48547471620000  2.84425352060000
H  0.68545164270000 -1.71142620900000  2.56691818270000
H  0.89516641140000 -1.23392121140000  4.01698885770000
H -1.39523244300000 -1.33510552340000  4.92781303420000
H -1.14679854730000 -2.76944231250000  5.31498315590000
H -2.72470486520000 -4.02280034860000  2.15489309200000
H -1.36807920520000 -3.51058238690000  2.71898110400000
H  0.18810448130000 -4.82899798470000  3.89911561980000
H  0.40963721170000 -3.25714888980000  3.79538402170000
H -0.80130965910000 -0.39256970690000  3.01994461090000
H -1.96936806820000 -1.54224163090000  2.86009486380000
H  0.37306049830000 -1.50283698950000  6.09189328650000
H  1.67378143310000 -1.47307513970000  6.98917877450000
H  0.85744472290000  0.40020197770000  5.17809175340000
H  1.53118474560000 -0.15454576780000  3.98731999990000
27
Energy/monomer =  -0.193175  +-  0.00334239  eV
O  1.37088915720000 -3.39300840730000  1.87750254240000
O  0.28539198270000 -0.80062524600000  1.56568085990000
O  3.04214685870000 -2.40280634640000  3.58571110350000
O  0.38311675560000 -1.34609581620000  6.63715881880000
O  0.01598337400000 -3.55747903520000  4.21145902000000
O  1.95449674430000 -3.04344172400000  5.84404564530000
O -0.96617376890000 -1.10267450300000  3.88712197140000
O  1.33467496210000  0.27199341020000  4.73814807770000
O  2.57556332360000 -0.12507394180000  2.50264990430000
H  0.62467112320000 -3.57855969060000  2.46215496100000
H  1.13636118050000 -2.74284271010000  1.20306552990000
H  0.08676817980000 -0.22713046850000  0.84187023630000
H  1.21147727580000 -0.45012290870000  1.87946915280000
H  2.49614157230000 -2.95891699960000  3.01719866860000
H  2.98067697540000 -2.58900944750000  4.53635971360000
H -0.57895918730000 -1.45815609690000  6.50994572200000
H  0.66828241020000 -0.62108983580000  6.03575609920000
H -0.22746803830000 -4.37283360530000  4.60666405560000
H  0.73184912760000 -3.26966519940000  4.83934872120000
H  1.40283980660000 -2.42023181000000  6.38553453330000
H  2.19352624130000 -3.74765208000000  6.42202048250000
H -0.72282028830000 -0.92326870620000  2.97032955510000
H -0.68657491570000 -2.01973557550000  4.09509196030000
H  0.48456860510000  0.33202113370000  4.21553882450000
H  1.69848210280000 -0.59271238420000  4.49836220950000
H  2.45392628890000  0.43491441280000  3.29410923530000
H  2.91197846350000 -1.00734928510000  2.79694512530000
27
Energy/monomer =  -0.118273  +-  0.00376426  eV
O  1.10460955060000 -1.89184018480000  0.48823423190000
O -0.75740757620000 -0.64340876740000 -0.78747196110000
O  3.05016898000000 -1.91408751540000  2.05445229630000
O  1.61386264430000 -1.91697412880000  4.66204834130000
O  0.23375416510000 -4.17997390180000  1.61476457820000
O  2.35320708780000 -4.11005785690000  3.39098287860000
O -0.55618806690000 -2.27299013230000  3.31924248090000
O  1.86714655610000  0.46332935840000  3.13763566760000
O -0.40314468340000 -0.17079322140000  1.84052084330000
H  0.88213599300000 -2.87818095780000  0.50876871130000
H  0.74135779800000 -1.41479877240000 -0.31637097420000
H -1.67721052400000 -0.49779771940000 -0.83886114460000
H -0.43923454760000 -0.37341951730000  0.13044034980000
H  2.28225557730000 -1.89134943950000  1.40310265610000
H  2.96457387390000 -2.85755618320000  2.39736849930000
H  0.72479048780000 -1.88206933970000  4.20877203650000
H  1.69337994170000 -1.10833742700000  5.16209530920000
H  1.01850168610000 -4.20865479120000  2.20863616260000
H  0.03303728440000 -5.11692384450000  1.64723972090000
H  2.10308312420000 -3.29773580380000  3.91816939300000
H  2.41810338050000 -4.83210849350000  4.07335559430000
H -0.62634337620000 -3.11007971500000  2.73959402960000
H -0.86240109850000 -1.55962818970000  2.73136512250000
H  2.07208886380000 -0.52414901970000  3.00247820260000
H  2.70048672810000  0.84103094410000  2.81500826040000
H  0.16146815140000  0.45285914980000  2.40578099110000
H  0.11003783810000 -0.99134167730000  1.78141393830000
27
Energy/monomer =  -0.0813868  +-  0.00396226  eV
O -1.25920594770000  1.98056723670000  1.01587461120000
O  0.64760710250000  0.71027257830000 -0.03989632930000
O -0.70049937420000  2.67710674570000 -1.43692970890000
O -0.37216664290000  4.26622689740000  0.68411723050000
O -0.16343796390000  4.74148679540000 -3.10760212420000
O -2.92317444190000  3.32865923800000 -0.52820599160000
O  2.27420220070000  4.58510403490000 -2.12543591630000
O -1.64810321590000  5.43152018390000 -1.22868674420000
O  1.77461601630000  3.04459855550000  0.09342193540000
H -1.09532065360000  2.86557932650000  1.27706855950000
H -2.14034950650000  2.12328366350000  0.58249793920000
H  0.00159864960000  0.85346518900000  0.63115824150000
H  0.76678298310000 -0.18731604420000 -0.15697899450000
H -0.46411847020000  1.72634312710000 -1.28464693810000
H -0.09290297980000  3.20239730100000 -0.91417562310000
H  0.57094295530000  3.92836553030000  0.50076937050000
H -0.44075428670000  4.98315710840000 -0.02713076250000
H -0.67086689480000  5.35314407510000 -2.53445118950000
H -0.30893872190000  3.79819507990000 -2.80214231610000
H -2.10870360500000  2.95029418010000 -0.93932674500000
H -3.76509736360000  2.84892807920000 -0.77476896460000
H  2.73091260630000  5.38113415140000 -2.39335245990000
H  1.37710148440000  4.65940075340000 -2.52651599080000
H -2.15425059950000  6.20320642240000 -0.95506555650000
H -2.25378006670000  4.71257172780000 -0.76771037250000
H  2.10166345000000  3.45062088660000 -0.76206474080000
H  1.73203274070000  2.05679957560000 -0.09776492900000
27
Energy/monomer =  0.0771487  +-  0.00328972  eV
O -1.51152343300000  1.74194545460000 -1.12001373470000
O  0.82069341330000  2.31659158840000 -1.68937696670000
O  1.51820827590000  1.87139181460000  0.66907943590000
O -2.21122554900000  5.27930880240000  1.02780815460000
O -0.40291218710000  3.98619723700000 -0.05923450120000
O -3.23210551130000  3.13937883660000  0.01924187680000
O  0.21690150790000  3.53812574280000  2.44118134760000
O -2.44853103640000  3.01662083900000  2.43304383980000
O -0.66663584290000  1.27349202700000  1.30604832540000
H -2.27385096770000  1.63436165240000 -1.72140076180000
H -1.76671042650000  2.51134525180000 -0.51972281280000
H -0.14536606660000  1.99072701890000 -1.53475624000000
H  0.97421349840000  2.28845084220000 -2.65426207590000
H  1.67360603010000  2.01173637900000 -0.31045822250000
H  0.56935892440000  1.58335728180000  0.80905534370000
H -1.62339359420000  5.52389298420000  1.78589130910000
H -1.55855879110000  4.87809028480000  0.40306541110000
H  0.36108536450000  3.69648820170000 -0.55079438690000
H -0.15613365210000  3.90526872970000  0.91330889750000
H -3.33059022010000  2.77072485410000  0.92265722880000
H -3.52891859840000  4.06007669220000  0.16739099870000
H  0.48005011320000  2.80174338870000  1.75359883050000
H  1.00926130780000  3.44818268210000  3.00588526740000
H -1.50864395080000  3.29439276010000  2.62282655270000
H -2.67598683030000  3.63698829100000  1.62148616400000
H -1.22516353360000  1.01408191230000  0.50984939760000
H -1.32309169170000  1.59944764510000  2.07078690190000
27
Energy/monomer =  0.0191541  +-  0.00342636  eV
O  0.06344335520000 -0.05971835480000  1.15851358080000
O  1.89946516800000 -0.40488053060000 -0.24806266270000
O  2.43328898670000  0.13581113410000  3.82073732410000
O  0.26831504930000  3.08479421400000  1.76438578210000
O  2.14836839500000  1.38148581200000  1.60458127130000
O -1.80838297280000  1.84784310220000  1.99186111160000
O  0.16280106770000  1.32540024700000  3.58780557290000
O -1.57458239350000 -0.42656926390000  3.39495565410000
O  0.71742898860000 -1.58550621690000  3.16017008550000
H -0.65731650800000 -0.11523088460000  1.78949864170000
H  0.82364659880000  0.42625866010000  1.64334043770000
H  0.87147290420000 -0.40119435790000 -0.07107988650000
H  2.03595842320000 -0.46816581550000 -1.21205776240000
H  2.97833273820000 -0.48588534270000  4.34899061120000
H  1.69524144810000 -0.51037574160000  3.49750962520000
H -0.70106211620000  3.12739502550000  1.52493033450000
H  0.73539727820000  2.52572774000000  1.10850765160000
H  2.29770236270000  0.66821480810000  0.93234690760000
H  2.69312567570000  1.21659270580000  2.39583797430000
H -1.70683352220000  0.91678908600000  1.75195313490000
H -1.11156243340000  2.03971230740000  2.63838322700000
H  0.47008771190000  2.05603117280000  2.96105545800000
H  0.96678589160000  1.21267233140000  4.13529314270000
H -2.45597736070000 -0.33309050910000  3.79419897090000
H -0.98386318510000  0.30492436460000  3.72545808940000
H  0.67736372920000 -2.14316548290000  2.32043215800000
H -0.21884281380000 -1.33397085320000  3.36740659020000
27
Energy/monomer =  0.0391883  +-  0.00351759  eV
O -0.42576157820000  1.22136203590000  0.83022132790000
O -1.35365740100000  3.38822087610000  0.20291974180000
O  1.82529668340000  2.05161839230000 -0.20125346200000
O -1.09027246670000  3.71875458110000  2.58565363570000
O  0.96920286610000  4.31431853170000 -0.29255097860000
O -1.29412999710000  1.24316113170000  3.33871106210000
O  1.34498105140000  3.42703099210000  1.85289158620000
O  1.40075553470000  1.17057023510000  2.72727332820000
O  1.55105690690000 -0.33883168040000  0.83330260410000
H -0.56672586990000  1.09481122940000  1.76870769980000
H  0.24363790420000  0.54053709450000  0.60363180000000
H -0.95846508720000  2.45378123830000  0.38483643050000
H -2.10135165140000  3.19835320800000 -0.40542752990000
H  2.59882994680000  2.41431446390000  0.33310811430000
H  1.79577968690000  1.13735752600000  0.21025125440000
H -1.36601462940000  3.62881652320000  1.65677882460000
H -0.10598697910000  3.76014095800000  2.57516952350000
H  0.02308491350000  4.30101701350000 -0.48489905810000
H  1.26323013970000  3.34559338450000 -0.40324432950000
H -1.38057819470000  2.18893215590000  3.18736856480000
H -1.84537174610000  1.10554437690000  4.14045908900000
H  1.38447840440000  4.08783657060000  1.17188531440000
H  1.26849890350000  2.54805663070000  1.41321426790000
H  0.49884874030000  1.20158996130000  3.17134909420000
H  1.71802160070000  2.10516743030000  2.66180331860000
H  1.57513603950000  0.07375779490000  1.73538187740000
H  1.76346713350000 -1.24997882490000  0.83920766270000
27
Energy/monomer =  0.0558756  +-  0.00296212  eV
O  2.21450616870000  1.45317975170000  0.76243163670000
O  0.06895434680000  0.79354833130000 -0.05787774490000
O  0.51712935850000  3.56958906040000  0.52048416310000
O -0.33608715510000  1.76791299120000  2.31971186200000
O  0.54229728910000  3.16931182640000  4.06699140840000
O  2.52960979580000  1.97151629470000  2.99603311720000
O  0.34168296150000  5.34628534300000  2.36279353830000
O  2.40273779990000  4.18700674650000  1.70399873850000
O  3.01320056780000  3.51290523890000 -0.58849833110000
H  2.74493624220000  1.44018553970000  1.65210233840000
H  2.52370423240000  2.13372913440000  0.13817139520000
H  1.09108662550000  0.69653325600000  0.12417733230000
H -0.10293319040000  0.57173889390000 -0.98802479670000
H  0.75992844980000  3.53374999110000 -0.43506723550000
H  0.38469048650000  2.66425160100000  0.89168719640000
H  0.57475284000000  1.58991209160000  2.60133759920000
H -0.52153517130000  1.23247825100000  1.52009670130000
H -0.15841404720000  2.73519350730000  3.46649177550000
H  0.18032084030000  3.11320052170000  4.99758834680000
H  2.20315051090000  2.08437001260000  3.90071293460000
H  2.61218454290000  2.96024758600000  2.72683861510000
H  0.33248665700000  4.77115681800000  3.16793580150000
H  0.18630281290000  4.76664636820000  1.57460975660000
H  1.82280001230000  4.92586285420000  2.06293592730000
H  1.78326324780000  3.51342775660000  1.21609792170000
H  3.62661916680000  3.99945044130000 -1.07734498070000
H  2.79431423460000  4.05348602970000  0.25973128600000
27
Energy/monomer =  -0.0343902  +-  0.003113  eV
O  0.34941646000000  1.68587871850000 -1.30765904800000
O -0.65248070610000  0.51477980640000  0.52658027410000
O -0.58165972570000  3.28039936210000  0.64702340750000
O  1.02196631190000  1.60528683470000  1.98998128910000
O -0.37587852230000  3.28939010310000  3.23580336610000
O  2.16968216590000  0.15146679930000  0.28451258320000
O  1.72914457040000  3.31801850710000  0.17072738770000
O  3.76843545450000  2.12415900670000 -0.76538010670000
O  2.33323627850000  1.35923914440000 -2.77324908220000
H  0.72153491920000  2.45174081870000 -0.90209913150000
H  1.06802542080000  1.40674647980000 -1.97873439970000
H -0.34533606080000  0.98531269160000 -0.26445168220000
H -1.63333471740000  0.30755715050000  0.46738202280000
H -1.02041507810000  2.38788123650000  0.65761411580000
H -0.59720508450000  3.62710192130000  1.52157117900000
H  1.87466120460000  1.07864894780000  1.60359079190000
H  0.39541696720000  0.88054630320000  1.61182327480000
H  0.07646106750000  2.47488475910000  2.93726855430000
H -0.57099418970000  3.17597069190000  4.15735538570000
H  2.94180683650000  0.67197950150000 -0.06489778290000
H  1.43263544390000  0.38690064440000 -0.30252321250000
H  0.84670774960000  3.75834210460000  0.22527408910000
H  1.66562245430000  2.78564310070000  1.00661355040000
H  4.65853113290000  2.38779293100000 -0.82629786830000
H  3.20602240450000  2.86650173770000 -0.46157087490000
H  3.03739097880000  1.55686572220000 -2.08602836450000
H  2.78155176020000  1.31558324660000 -3.59639741390000
27
Energy/monomer =  0.0412793  +-  0.00325797  eV
O  1.26100792870000  1.04269182500000 -0.72772206890000
O -0.55611230750000 -0.35258591960000 -0.88572874640000
O -1.00219081030000  2.16456297990000 -0.48050559490000
O  0.05872989520000  0.29223159830000  1.52941493970000
O -1.09734165520000  2.36014906650000  2.03999709660000
O  2.66929600240000  0.31500015390000  1.17700477160000
O  1.06713692620000  3.07230673040000  0.88583584640000
O  3.55631285020000  3.05503892160000 -0.07982253730000
O  3.83872503300000  0.72148201650000 -0.97139305850000
H  0.47358235120000  1.22604090070000 -0.17641287380000
H  2.01669559230000  1.40035914110000 -0.18632048740000
H  0.33338320950000 -0.01057218080000 -1.23476626570000
H -0.82827247690000 -1.10696446920000 -1.39274940090000
H -0.96062312420000  1.25794005120000 -0.71744753150000
H -1.25307918240000  2.29905155780000  0.47042397810000
H  1.06133272530000  0.45527338300000  1.33600142550000
H -0.20666050490000 -0.16517275380000  0.69503098640000
H -0.82965164940000  1.44681132520000  1.84465244980000
H -1.42729152650000  2.39350907900000  2.94872368040000
H  3.31903933650000  0.36006596200000  1.87181379900000
H  3.15095411480000  0.17633523400000  0.33652541670000
H  0.47196793510000  2.75940978060000  1.55885798780000
H  0.47682894530000  3.19391420920000  0.07689853120000
H  4.07683509530000  3.19138428610000  0.71784523500000
H  2.66990503750000  3.41170345580000  0.09031818350000
H  3.98888095210000  1.68194331510000 -0.69797600690000
H  3.07779923060000  0.65869786110000 -1.54848971600000
27
Energy/monomer =  -0.000789861  +-  0.00267877  eV
O  1.72878116830000  0.17999655820000 -0.63533529720000
O  0.84319265740000  1.18048094000000  1.44411476200000
O  0.93324461200000  2.47879304610000 -0.71557317560000
O  3.06024151490000  2.70290900620000  0.92672331860000
O  1.46300029700000  4.79266896660000  0.43542990770000
O  3.79962653520000  0.18608637920000  1.06417447370000
O  3.39254423420000  1.88150851890000 -1.43386633690000
O  5.34699462880000  0.41781689700000 -1.29616393350000
O  3.40123365870000 -1.31698649540000 -1.55588674780000
H  1.75088362390000  1.08574320520000 -0.98159780830000
H  2.12959798500000 -0.40408725890000 -1.31155744150000
H  1.15041414620000  0.59193416030000  0.68996676020000
H  1.25310218830000  0.79141115480000  2.19661728620000
H  0.59721378150000  1.97376854060000  0.09823093940000
H  0.71699927230000  3.44910553080000 -0.54696192810000
H  3.76297911400000  1.97891385020000  0.96548850180000
H  2.22720408590000  2.26374468070000  1.17836637870000
H  2.15167424660000  4.23538266480000  0.89337479040000
H  1.55749869150000  5.74003617300000  0.75719280800000
H  4.66206214890000 -0.06823689240000  0.80142447660000
H  3.10263683020000 -0.03620802960000  0.36628390890000
H  2.77469055650000  2.32918673380000 -0.76347013770000
H  3.44437882050000  2.47645422280000 -2.15572435230000
H  5.99853608890000  1.12659654350000 -1.41438565810000
H  4.41233431500000  0.86550517950000 -1.17399021040000
H  4.07512890280000 -0.72748726210000 -1.89782839430000
H  3.79332113540000 -1.81579794180000 -0.88861713530000
27
Energy/monomer =  0.0415517  +-  0.0030544  eV
O  0.62241559980000 -2.64444105200000  1.24298102100000
O -1.00443616050000 -0.99668120310000  2.28466573710000
O  1.58012688840000 -0.23011111970000  0.57869914060000
O  0.52341556760000  1.04019618490000  2.55842930290000
O  2.86135654160000  1.61352607670000  1.66411637570000
O  1.67269188860000 -1.09793941470000  3.12616531630000
O  4.11119663420000 -0.43165893410000  2.21583423720000
O  3.37089954770000 -2.94170743850000  2.97471837440000
O  3.24463067090000 -2.20289415000000  0.59984078380000
H  1.23698953890000 -2.08751203180000  0.73250657720000
H  1.10187454700000 -3.47829655650000  1.41766153910000
H -0.72402724390000 -1.65964170930000  1.61259475350000
H -1.21254553580000 -1.52247155590000  3.09982532080000
H  0.96531733090000 -0.23338537740000  1.31555113370000
H  2.06443619450000  0.64244617260000  0.58104511410000
H  1.00642816120000  0.22642448620000  2.85974167800000
H -0.39277858170000  0.76479902300000  2.41122306680000
H  1.95622156990000  1.55911975000000  2.08978917750000
H  3.13387751530000  2.57683735920000  1.55747709870000
H  2.16752290150000 -1.81538969920000  3.54058958520000
H  0.93037354170000 -1.60613762940000  2.68641864910000
H  3.25085023060000 -0.83146376960000  2.39976381740000
H  3.74707638950000  0.48616351550000  2.27847490450000
H  3.16971642320000 -2.94406270040000  2.00866056740000
H  3.91527767010000 -2.14075035650000  3.10626424310000
H  3.93087499400000 -1.67706606950000  1.05105285820000
H  2.73121893930000 -1.51130313160000  0.15207005610000
27
Energy/monomer =  -0.0651921  +-  0.00318174  eV
O  0.50290266990000 -1.03842066390000  1.30004494890000
O  0.84586974760000  1.22221957130000  0.18290167140000
O  3.40392452870000  1.34225588740000  1.04915442550000
O  1.98833527520000  0.14746605070000  2.82346994450000
O  4.34239299050000 -0.00046985800000  3.91009000340000
O  3.14908288510000 -2.20337746620000  3.39406960920000
O  5.11169830580000 -0.50224318780000  1.68032295430000
O  5.14356495460000 -2.79468345550000  0.90707006150000
O  2.81592756260000 -1.78968597330000  0.65500611220000
H  1.38620476430000 -1.35801706490000  1.12065732610000
H -0.13175733780000 -1.76942727470000  1.22359922190000
H  0.63964619260000  0.28579324720000  0.41480486120000
H  0.53188977920000  1.69025088470000  0.95140063410000
H  2.74492855290000  1.30919674880000  0.27496739720000
H  2.80954711250000  0.99302594180000  1.78924792320000
H  2.38827027710000 -0.72705621990000  3.19217502480000
H  1.18303981580000 -0.10661806010000  2.40062116820000
H  4.00338175270000 -0.87542274200000  4.16996481620000
H  3.46235247010000  0.50173397400000  3.78778740700000
H  3.28357029510000 -1.93753760480000  2.46690538960000
H  3.15150430740000 -3.14920322200000  3.43864164900000
H  4.93955073670000 -0.17756183110000  2.60315671740000
H  4.71254471720000  0.26619633430000  1.16685382310000
H  5.80444666370000 -2.94876082690000  0.22072551690000
H  5.20947450930000 -1.86697828660000  1.15464203350000
H  3.60305201070000 -2.41472831090000  0.48502236420000
H  3.14968731550000 -0.82957196980000  0.71750394000000
27
Energy/monomer =  -0.0773777  +-  0.0041856  eV
O -0.14921617060000 -0.88600775840000  0.97654553780000
O -0.77095326340000  1.55318181610000  0.65854064340000
O  1.59167297810000  1.18341097940000  1.21083584340000
O -0.78811237510000 -0.59763240340000  3.69563927790000
O -0.48259518370000  2.03443918010000  3.38054565830000
O  1.24549243390000 -2.07072642730000  3.59495254930000
O  1.59369562930000  0.66129203830000  4.22086553400000
O  3.43919501510000 -0.86798396930000  3.90226501180000
O  2.39473160350000 -1.16748138220000  1.44861071440000
H  0.76905425930000 -0.61143902790000  1.33166683910000
H -0.01063032420000 -1.33919981280000  0.11944377890000
H -1.70276311330000  1.78063663000000  0.39527886400000
H -0.78812763790000  0.55628534080000  0.63424398250000
H  1.62892386880000  1.04910811060000  2.17222931380000
H  0.76603368950000  1.64754469030000  0.98624990690000
H -0.26045575170000 -1.41997749550000  3.93702294550000
H -0.98359410310000 -0.86898901820000  2.75694483840000
H -0.44539472920000  2.02430781320000  2.42918852990000
H -0.70887421580000  1.18205856720000  3.67635578880000
H  2.19183662540000 -1.84650693020000  4.03219111120000
H  1.46174294250000 -2.13098668400000  2.60771072400000
H  1.13554122920000  1.52047254050000  4.15859160930000
H  0.94778662480000 -0.00537238920000  3.97389785960000
H  4.19553870400000 -0.73418135190000  4.51763651820000
H  2.90109224840000 -0.04582822700000  3.94179777190000
H  2.97781323310000 -1.12772495730000  2.23997655560000
H  2.37818076200000 -0.31038557320000  0.92838323310000
27
Energy/monomer =  0.0263892  +-  0.00340592  eV
O -1.78123741290000 -1.30667843770000  2.42579846310000
O -0.89394483260000  0.12358675880000  0.68181552030000
O  0.81504126800000 -1.57399993930000  1.82581310420000
O -0.58862353750000  0.73539084230000  3.67849625570000
O  0.66678086930000  1.88919263620000  1.88505051870000
O -0.95653896640000 -0.68918739950000  5.75672079510000
O  1.94502184630000  0.24286430820000  3.00399048860000
O  1.54528289350000 -0.92222205690000  5.21519684180000
O  0.00526891360000 -2.37180397960000  3.97305076460000
H -1.02083058790000 -1.77233391600000  2.83113254150000
H -2.62861012780000 -1.52110746830000  2.87825299430000
H -1.38089974690000  0.30452463140000 -0.15604335040000
H -1.51240066170000 -0.40904919690000  1.21787914410000
H  1.47494904450000 -0.90121064680000  1.91327577700000
H  0.22725667360000 -1.23056896260000  1.18956030360000
H -0.83903652120000  0.30746408540000  4.55410047110000
H -1.27946478760000  0.40950881420000  3.03959138410000
H  0.07169009070000  1.38240482180000  1.31340297130000
H  0.16929838870000  1.76152271450000  2.71527938390000
H  0.04766248270000 -0.48291877050000  5.94038166500000
H -0.71071412730000 -1.44593638120000  5.20310659700000
H  1.93660136930000  1.06861310010000  2.49106766990000
H  1.01576225970000  0.17411467740000  3.35425215350000
H  2.25256441500000 -0.70348566440000  5.91894573140000
H  1.79555858430000 -0.33730196610000  4.41163921320000
H  0.53944417030000 -2.00488636080000  4.67054579840000
H  0.48981666640000 -2.13011161540000  3.16024091180000
27
Energy/monomer =  -0.0427787  +-  0.00363032  eV
O -1.83594852150000 -0.51064700980000  2.35735398060000
O -1.40978598740000  0.74745025480000  0.26724162970000
O  1.14309489850000  0.00678323220000  0.88203551840000
O -2.03690548030000  1.07265790050000  4.31180893140000
O -0.19811031160000  1.70258646080000  2.43181833680000
O  0.17236816020000 -0.10097855400000  4.72786689960000
O  2.10257861590000  0.81503979300000  3.06653382990000
O  2.77107841970000 -1.72012125620000  3.61790184460000
O  0.36196142910000 -1.71498674900000  2.82870374950000
H -1.18048873680000 -1.17027368150000  2.70517898850000
H -2.13154753290000  0.09901354800000  3.09430613730000
H -2.10535811800000  0.56625561040000 -0.35467440670000
H -1.66218593860000  0.37010100030000  1.12501941210000
H  0.53978944910000  0.66665339970000  1.21896252510000
H  0.91102178320000 -0.12732103140000 -0.01524874620000
H -1.15492293380000  0.73819693380000  4.68808999310000
H -2.27479290740000  1.95423676180000  4.78187813800000
H -0.77379473360000  1.77615659700000  1.67523389070000
H -0.74997623290000  1.09317757680000  3.05446503850000
H  0.34058632110000 -0.88700585490000  4.18712297410000
H  0.99373282480000  0.51173739930000  4.57544542410000
H  2.27386977760000  0.64067573760000  2.15582097610000
H  1.24641411880000  1.34068404330000  2.91915619370000
H  3.52698816580000 -1.22934992100000  3.92623923000000
H  2.24265081750000 -0.97100484850000  3.30434236860000
H  1.07027304830000 -2.39657516890000  2.80739276680000
H  0.67409487380000 -0.99133780260000  2.22908793810000
27
Energy/monomer =  0.0308587  +-  0.00373642  eV
O -0.87274005420000 -1.81832673100000 -0.18877574400000
O  1.38734735500000 -0.75556553860000 -0.51310053190000
O  0.03747053360000 -3.76828565080000  1.00815067820000
O -2.15166966120000 -0.40584876030000  1.49832783780000
O  0.39548932970000  0.61719306710000  1.23053372550000
O -0.78928344070000  0.43677720050000  3.28872363710000
O  1.37657366990000 -1.07156006460000  2.76806488150000
O  0.56063258490000 -0.69335840870000  5.11458736150000
O -0.90333667280000 -2.24348256300000  2.80850637980000
H -0.61109216600000 -2.65775341300000  0.26737373270000
H -1.69756385260000 -1.53761972950000  0.30253274520000
H  2.04884816780000 -1.36818779330000 -0.85001058610000
H  0.52602260330000 -1.21313620830000 -0.54380086770000
H -0.47991565530000 -4.54254759000000  0.80866031010000
H -0.02628127360000 -3.49956949940000  1.96026736540000
H -1.74985803490000  0.05153944820000  2.26948466020000
H -3.05147874890000 -0.00745178500000  1.44411822060000
H  1.04430033510000  0.37028040470000  0.48271026130000
H -0.53693293490000  0.47917775620000  1.04381155650000
H -0.53416615500000 -0.11946228100000  4.05748794700000
H  0.05670492550000  0.47931211990000  2.67145837190000
H  1.49076463810000 -1.86120958210000  2.13003266070000
H  1.14916525540000 -0.28635607860000  2.24966626060000
H  1.11854182490000 -0.96886394610000  5.82508582970000
H  1.18183365350000 -0.82581823730000  4.33634503500000
H -0.27422243930000 -1.56521140100000  3.13848936030000
H -1.58763597210000 -1.70445174520000  2.27749140990000
27
Energy/monomer =  -0.0912919  +-  0.00319809  eV
O -1.62025715940000 -1.62667118320000  0.09903032790000
O -1.82195221270000  0.92714589160000 -0.47687025670000
O  0.06349155480000 -1.12904666330000  1.95552106490000
O -2.40074709190000 -4.04007213760000  0.03808890830000
O -3.52666390300000 -0.18725486520000  1.20494671000000
O -4.04500187550000 -2.71012916180000  1.53406871040000
O -2.38559598580000 -1.27405321760000  3.03024855370000
O -2.80059648520000 -3.62503368390000  3.64978880360000
O -0.74866699950000 -3.48748549520000  2.05948052280000
H -0.77923870060000 -1.70583975400000  0.57180485710000
H -1.76044122050000 -2.54035303680000 -0.18679068900000
H -1.02696819490000  1.30950503230000 -0.89592582460000
H -1.55049312450000  0.00222837420000 -0.30243953970000
H  0.88041606710000 -1.08944766220000  2.43034657120000
H -0.18188125530000 -2.15360562020000  2.03614111250000
H -3.17851299910000 -3.69038990970000  0.59018124550000
H -2.46241207050000 -5.00885023390000 -0.03144776140000
H -3.44296640310000  0.62769788240000  0.65585958840000
H -2.91398160200000 -0.78390310620000  0.83205739840000
H -3.19360650720000 -2.66363822250000  2.04752766620000
H -4.34466685170000 -1.81603175610000  1.45339762190000
H -1.49327279370000 -0.95187054380000  2.89076638610000
H -2.97739499450000 -0.77324206120000  2.44732550000000
H -3.65347240910000 -3.92733824040000  3.34536051560000
H -2.75461384740000 -2.65995671960000  3.54907601900000
H -1.39589700160000 -3.82303428110000  2.74291745000000
H -1.22933666020000 -3.87228808700000  1.26846590930000
27
Energy/monomer =  -0.129546  +-  0.0026433  eV
O -0.39108530200000 -2.00242590690000  0.42980107910000
O -0.80604157590000  0.42548043890000  0.12240841970000
O  1.17713507070000 -0.79188807970000  3.27782060330000
O -3.50411472000000 -1.92087924800000  4.67559886900000
O -2.80797351780000 -0.08993887330000  1.64053634780000
O -4.13676764660000 -2.12793356810000  2.28791747930000
O -0.27258554360000  1.10160299440000  2.46901440940000
O -2.04560070120000 -0.05460098870000  4.12648319450000
O -1.25776881380000 -2.09780223770000  2.87521899650000
H -0.30472282430000 -1.11761472310000 -0.01535593940000
H  0.43721736850000 -2.48776918000000  0.29217642440000
H -0.43849367620000  1.23763562110000 -0.26765930510000
H -0.62085866130000  0.62969119290000  1.10226875190000
H  1.10915281060000 -0.88270952600000  4.24902564090000
H  0.45330312320000 -1.32660135300000  2.91034896030000
H -4.01711496190000 -2.03572663930000  3.80798925210000
H -4.12723664890000 -2.36293037670000  5.26689545480000
H -2.51256456870000  0.22173769870000  2.49859208400000
H -2.21683443710000  0.16544634690000  0.92443622280000
H -4.33137960270000 -2.74555347420000  1.56159452000000
H -3.86940047900000 -1.21630414250000  1.82059774400000
H  0.54508600130000  0.57976736800000  2.70039432600000
H -0.70729098570000  0.98675875850000  3.33272862610000
H -1.65050355910000 -0.85886758240000  3.62958942440000
H -2.61762667030000 -0.58296808380000  4.73703119030000
H -2.07045088140000 -2.51117872370000  3.05422678750000
H -1.32065599290000 -1.98655011610000  1.88033753280000
27
Energy/monomer =  0.0448956  +-  0.00333078  eV
O -1.42787335020000 -1.60900993880000 -0.05082673880000
O  0.65294745740000 -0.54820548550000  1.29061356350000
O -2.85607832790000 -3.94164358780000  1.00395598750000
O -2.81169508020000 -2.00465411440000  4.60967163890000
O -0.83472035070000 -0.84001140400000  3.48418844270000
O -2.29766868000000  0.36197136840000  1.92678181660000
O -0.61397381450000 -2.82966991130000  1.98431912790000
O -2.37905109720000 -4.19571145240000  3.48809113310000
O -3.34756637780000 -1.80880259770000  2.17935848460000
H -0.84826054450000 -1.29520933030000  0.73155132750000
H -0.87211282790000 -1.51227264380000 -0.85782962270000
H  0.75574439620000 -0.35863454190000  2.22544178490000
H  0.83960864930000 -1.48221657700000  1.28296246610000
H -2.60533062750000 -4.11870096730000  1.92233309980000
H -3.57135409060000 -3.33652584470000  1.01033454480000
H -3.03031941470000 -1.87418316080000  3.64790332090000
H -3.28769047280000 -1.29596878580000  5.11244740000000
H -1.29923692460000 -1.32184286000000  4.24866175820000
H -0.91561518660000 -1.57797981460000  2.83558829180000
H -1.56204792120000  0.73274967080000  1.40633087380000
H -1.78654672230000 -0.06306203370000  2.65207215270000
H -0.85181125870000 -3.07779900620000  1.02498586310000
H -1.22256728030000 -3.42589414200000  2.46980287430000
H -2.24811865770000 -3.60322074930000  4.29939840080000
H -2.38370877140000 -5.09763335260000  3.93138247720000
H -3.19748301820000 -0.81028151550000  2.05729223080000
H -2.69031620550000 -2.14755929290000  1.43062533460000
27
Energy/monomer =  0.115918  +-  0.00365554  eV
O -1.36411088440000 -0.35477871340000  0.35168806010000
O  1.30263543750000 -1.27826358610000  0.79340280380000
O -3.14103709200000 -2.73374240740000 -0.52691326700000
O -2.91786722150000 -1.47510012770000  4.38215229090000
O -0.89458115070000 -2.26403194600000  2.91465333470000
O  0.10352171100000  0.00244524330000  2.49477772100000
O -0.80420459370000 -2.80765432440000  0.50776085670000
O -3.18284757140000 -1.48174417910000  1.62974020390000
O -2.25575773880000  0.64467979880000  3.00106639900000
H -0.97148728570000 -1.22224902840000  0.28047858950000
H -1.46601372000000  0.04571344770000 -0.51100546550000
H  1.96956719690000 -1.43854387510000  0.06488735150000
H  0.74879753590000 -2.08953788770000  0.73219191370000
H -3.41283757650000 -2.11021262810000  0.20606407280000
H -3.69152688170000 -3.52507994610000 -0.51116983610000
H -2.66953419470000 -0.56440422280000  3.96685630560000
H -3.63585760210000 -1.34226744780000  4.97733810950000
H -1.54648985080000 -2.10501654110000  3.66672205600000
H -0.52942171910000 -1.36698374740000  2.86542595090000
H  0.92382376920000 -0.29699455010000  2.02395306540000
H -0.59780143920000  0.06206154010000  1.81784802830000
H -1.64649690340000 -3.18564486040000  0.15283970300000
H -0.92265151940000 -2.68162490670000  1.48693705430000
H -2.76880704390000 -1.83937505660000  0.82278414670000
H -2.69129646770000 -1.88954029890000  2.34536824600000
H -1.30406675410000  0.76658890050000  3.13504120000000
H -2.37366472050000  0.31172402650000  2.09635375860000
27
Energy/monomer =  -0.0759877  +-  0.0032818  eV
O -1.87410876570000 -0.36419454500000 -0.79709790800000
O  0.73521479330000 -0.13879186390000 -0.65389376550000
O -1.06572601120000 -3.56360799490000 -2.87178957060000
O -3.95156724560000 -1.40412278950000  0.81650338800000
O -1.47918755390000 -2.59956676410000  1.03681503340000
O -0.82970480430000 -0.06259122800000  1.54051607240000
O -0.15636477210000 -2.46434093310000 -0.92654015040000
O -2.79587135350000 -2.83354934050000 -1.13064421520000
O -2.76914072970000 -0.86317234960000  3.17946446680000
H -1.98324539550000 -1.25263290620000 -1.12067629130000
H -0.93209693900000 -0.10469369570000 -1.01730603150000
H  1.38030815730000  0.10267563280000 -1.38819826380000
H  0.47873843550000 -1.10952426640000 -0.85724934130000
H -1.83641303390000 -3.37072470490000 -2.25123086300000
H -1.47611200010000 -4.28779524010000 -3.37531623720000
H -3.46507549860000 -0.81291545500000  0.21999440430000
H -4.00320246290000 -0.94656570670000  1.67628861970000
H -2.41373717270000 -2.22900401880000  1.21915945560000
H -0.92661127010000 -2.19313028540000  1.73983270420000
H  0.02511761630000 -0.12783678610000  1.13969838730000
H -1.39729727110000 -0.31023743830000  0.76283038380000
H -0.14222271440000 -3.10790704770000 -1.67224303750000
H -0.47934543780000 -2.84392287020000 -0.07903539690000
H -2.12394504950000 -3.06684042220000 -0.43103718590000
H -3.59596604060000 -2.62230953680000 -0.57949544780000
H -1.84575436000000 -0.66886857460000  2.99949751070000
H -3.04352821360000 -0.41735547610000  4.02032415680000
27
Energy/monomer =  -0.0764265  +-  0.00259616  eV
O -2.71167026040000  0.30644223000000 -0.99493421340000
O -0.18183185750000  0.25655685630000 -0.65598163290000
O -2.86866611360000 -2.38419486990000 -1.22569255190000
O -3.54615955270000 -0.62671566700000  1.29902642940000
O -1.67712279800000 -1.87950542130000  2.79187703380000
O -1.81931152450000  1.36886347500000  1.28669783740000
O -0.89649877300000 -1.77309756010000  0.30372527720000
O -3.34544607170000 -3.12899419330000  1.08999925480000
O -2.02125467810000  0.48212356300000  3.90202635690000
H -2.85636015940000 -0.39848779810000 -1.67769890620000
H -1.74997919720000  0.46695513350000 -1.11369274410000
H  0.70611139090000  0.66439821540000 -0.55944752800000
H -0.12346278740000 -0.70814585710000 -0.30150090410000
H -3.25018191120000 -2.77626786390000 -0.40602517170000
H -2.44766073380000 -3.11471174400000 -1.74857887160000
H -3.47151099410000 -0.37118884730000  0.35795141270000
H -3.14676077460000  0.10349370090000  1.81257998470000
H -1.34719573270000 -1.12384384600000  3.24555813980000
H -2.25825432930000 -1.52319832510000  2.01621832220000
H -1.11674885560000  0.82407582490000  0.77899166420000
H -2.42066497970000  1.53205170240000  0.54932059020000
H -1.73420919300000 -1.85638760530000 -0.22350303590000
H -1.07834118970000 -2.12931416030000  1.22848979020000
H -2.64930835960000 -3.31563127380000  1.74563588810000
H -3.65855728190000 -2.22755137550000  1.34549439930000
H -1.89772911650000  1.01912283450000  3.14340365720000
H -2.91438723540000  0.26567168260000  4.05024641810000
27
Energy/monomer =  -0.0426845  +-  0.00421833  eV
O -1.05000187090000 -1.55335140190000 -0.71269808680000
O -1.22140274120000  0.34593380790000  1.50731755800000
O -2.51153171980000 -3.50748689590000  0.24314643360000
O -3.28548429950000 -1.42162077300000 -1.74714885300000
O -4.78689282590000 -2.38209342150000  0.23283557710000
O -3.51580720770000  0.13160113600000  0.31029613370000
O -1.87108365060000 -1.92766569440000  2.13608160550000
O -4.16966089650000 -4.17274574220000  1.94189813880000
O -4.69704864100000 -0.93872977720000  2.34576789650000
H -1.17868745040000 -2.48204054260000 -0.63547478330000
H -0.98525218770000 -1.12831936320000  0.19891945790000
H -0.27486650430000  0.54769021370000  1.84009498320000
H -1.68943571010000 -0.31897652970000  2.14975255200000
H -2.85195835660000 -3.98797171910000  0.99111715140000
H -3.31059932840000 -3.31122713760000 -0.31065520750000
H -2.46361372360000 -1.65721451140000 -1.17606543450000
H -2.98348760840000 -1.40314338990000 -2.62939057960000
H -4.60896545190000 -1.75410406480000  0.98928719150000
H -4.48512419240000 -2.01449930920000 -0.61107519620000
H -2.58523172970000  0.28673103580000  0.41026664600000
H -3.52894422010000 -0.03653071080000 -0.69534725330000
H -1.92426775100000 -2.44079560290000  1.29523426680000
H -2.46059677300000 -2.46929037710000  2.67743376860000
H -4.63940917590000 -3.95674203900000  2.74079803760000
H -4.48280847290000 -3.45510960050000  1.34393816240000
H -4.14146634190000 -0.27117585030000  1.82041036920000
H -5.56473855340000 -0.57480038550000  2.57864095450000
27
Energy/monomer =  -0.000936849  +-  0.00361007  eV
O -0.80515057700000 -0.28359321310000 -0.35051331590000
O  0.59494209760000 -0.32157310180000  1.72784178410000
O -0.50206022280000 -2.59701728150000  0.78982666700000
O -2.34679106130000 -2.39735786380000 -0.63259959160000
O -4.36009899510000 -2.11293166050000  1.17433356060000
O -3.28293040770000 -0.01275058190000 -0.56660961990000
O -2.21477113330000 -0.58737289580000  2.00172110270000
O -2.42318919920000 -3.00120097630000  2.42029763760000
O -4.66782606530000  0.24124978060000  1.53904260910000
H -0.48484477320000 -1.13929377640000 -0.69254437760000
H -1.37473118580000 -0.51967092630000  0.46016175240000
H  0.45453843120000 -0.20703817300000  0.77405574530000
H -0.21634097110000 -0.02197474180000  2.13886209890000
H -1.15118284790000 -2.95148907610000  1.46081614780000
H  0.24310523890000 -2.07562913460000  1.23737647630000
H -2.56406267710000 -3.12727107600000 -1.26415154800000
H -1.42366681740000 -2.55921365670000 -0.27494836940000
H -4.92413758500000 -1.29962064070000  1.09455707400000
H -3.82106473050000 -1.98976998500000  0.37081572780000
H -2.78230119780000 -0.86540001320000 -0.85713470820000
H -2.50823084570000  0.55801756980000 -0.69257373950000
H -2.21569434920000 -1.36194034890000  2.63037926540000
H -3.19869979760000 -0.39992645580000  1.92495020020000
H -2.94812732080000 -3.58098873790000  2.98624461330000
H -3.11484874480000 -2.56451389270000  1.86055869920000
H -4.34291105310000  0.43114994680000  0.61439365100000
H -4.93095443130000  0.98271385530000  1.99441349120000
27
Energy/monomer =  0.09491  +-  0.00375878  eV
O -0.81507145890000 -1.81375902380000  1.72192283240000
O  0.88303254860000 -0.31255651020000  0.85490644230000
O  1.66406969200000 -1.74462889670000  3.14199304220000
O  0.01920005080000 -3.48283293930000  4.39155776210000
O -2.22205920710000 -1.75200645200000  4.19060584480000
O -2.03162848380000 -3.88179736230000  2.94523489450000
O  0.06305630510000  0.38379650690000  3.11697602950000
O -0.11104880700000 -1.10362629760000  5.14758185210000
O -2.46856602430000 -0.03668427300000  2.25464273830000
H -0.06148458140000 -1.47788897690000  1.15680964740000
H -0.94540116900000 -1.21307732000000  2.44597090090000
H  1.81545233210000 -0.24610194300000  0.64924192820000
H  0.61079000060000  0.22545679800000  1.64983109800000
H  2.12854051680000 -0.94387432040000  2.87123848440000
H  0.82650341610000 -1.73583679980000  2.67483584960000
H -0.69499620740000 -2.77361860080000  4.37588112050000
H  0.69373425210000 -3.10666660800000  3.75642343510000
H -2.87032320680000 -1.24538702070000  3.69215042840000
H -2.46383492500000 -2.68111736020000  4.04914629000000
H -1.35631159630000 -4.26310053320000  3.54647896700000
H -1.67360246580000 -3.10696868470000  2.50085685040000
H  0.31286570360000 -0.13170311880000  3.89716877230000
H -0.84343373650000  0.23030586980000  2.93278422060000
H  0.47488178250000 -1.81085548330000  5.03436807220000
H -1.00677322870000 -1.35474573360000  4.75935153060000
H -2.15730535580000 -0.60872156630000  1.46126186370000
H -2.91223058590000  0.76651829630000  1.88752557650000
27
Energy/monomer =  -0.0871811  +-  0.00320433  eV
O  0.80038235690000 -3.07594095020000  2.33271832210000
O  1.30920726530000 -1.02006567910000  0.39786972260000
O  3.03001751050000 -1.35707159830000  2.69999678020000
O  1.71064342190000 -2.00212623610000  4.68534505470000
O -0.83497330400000 -0.66620403030000  4.39430784430000
O -0.19080881340000 -2.16560399310000  6.29473639570000
O  0.90137065410000  0.26768819040000  2.62590285670000
O  1.49317391730000  0.62218912920000  5.06889766250000
O -1.13137899230000 -1.39737894900000  1.91412576610000
H  1.55435288140000 -2.60802577210000  1.87287058420000
H  1.11678376190000 -2.96365516380000  3.27846923430000
H  0.71094163620000 -1.32140479910000 -0.27258068400000
H  0.94862870990000 -0.41290971710000  1.09190374540000
H  3.86318274460000 -1.26679316140000  2.13668786140000
H  2.39429787850000 -0.65580932800000  2.37768857640000
H  1.21614747820000 -1.18879014800000  4.45836321800000
H  2.47720984180000 -1.94889265120000  4.02017878610000
H -1.04739387330000 -1.01740930210000  3.53449129860000
H -0.68720427260000 -1.42858403260000  5.06483314840000
H  0.62726095320000 -2.37138683280000  5.76923315930000
H  0.03663462890000 -2.10207128460000  7.23865894170000
H  1.24847101380000  0.68002218110000  3.45127693080000
H  0.04420924980000 -0.14264344340000  2.86634533120000
H  2.03729009280000  0.75328894800000  5.86483810820000
H  0.56924233010000  0.44826321880000  5.25837756330000
H -0.69471602160000 -2.27572415180000  1.87994155580000
H -2.07005391370000 -1.64347653040000  1.78198632340000
27
Energy/monomer =  -0.0641453  +-  0.00316718  eV
O  0.23797739290000 -2.41356279110000 -0.57171632210000
O -0.15890906840000 -0.02695561890000 -0.21695796750000
O  2.47362679310000 -1.26247780760000 -0.41547133070000
O  0.40258817910000 -2.42065786290000  1.83413839220000
O  1.61531812050000  0.56284704510000  4.10416704530000
O -0.57775696680000 -0.56242412130000  4.47395374620000
O  1.63655867640000 -0.18903042490000  1.76958615110000
O  1.30815922130000 -2.03129575550000  4.16005510090000
O -1.52075877130000 -0.62711475250000  1.83251512490000
H -0.01115399580000 -3.27888432690000 -1.00722665730000
H  0.33025206660000 -2.66949506760000  0.41240946690000
H  0.83954232040000  0.05996269520000 -0.17037783040000
H -0.18703852530000 -0.91931222390000 -0.62446543350000
H  2.91153369330000 -1.12988663460000 -1.27722674430000
H  1.73314394390000 -1.91305657480000 -0.58941449060000
H  0.70350119790000 -2.45746295220000  2.80750585070000
H -0.46979474350000 -2.09763363640000  2.04684495450000
H  1.56653980020000  0.21131314780000  3.17050630940000
H  2.08423001990000  1.40152744660000  4.01052903090000
H  0.33962054430000 -0.17345546500000  4.36968749430000
H -0.99660132620000 -0.42430083930000  3.62322860760000
H  1.28304387170000 -1.07325291480000  1.86273506660000
H  2.34063417970000 -0.37943892690000  1.09002201780000
H  1.95892878370000 -1.38405458290000  4.35380409750000
H  0.42568450090000 -1.73325007850000  4.55182613770000
H -1.03576316390000 -0.30242821490000  1.00670599420000
H -2.42979313990000 -0.65623732070000  1.53523381610000
