94
1 cyclic dimer
 C                 -2.08551000   -0.39614400   -0.43201500
 N                 -1.67366500    0.90009300   -0.53321400
 H                 -0.65814600    1.02194500   -0.67242600
 C                  2.08564300    0.39605900   -0.43214800
 N                  1.67382500   -0.90019900   -0.53319900
 H                  0.65829600   -1.02208400   -0.67234300
 C                  2.47829500   -2.05139600   -0.68553200
 C                  2.05089900   -3.24797900   -0.10190100
 C                  3.65902500   -2.05040300   -1.43399500
 C                  2.79414200   -4.41153900   -0.26074900
 H                  1.12986600   -3.26508400    0.46657300
 C                  4.40492700   -3.21685300   -1.56509300
 H                  3.99053000   -1.14089100   -1.91695800
 C                  3.99115200   -4.41830000   -0.98274600
 H                  2.43385700   -5.32999100    0.19080400
 H                  5.31908700   -3.19394500   -2.14947500
 C                 -2.47812700    2.05129800   -0.68559000
 C                 -3.65878800    2.05032200   -1.43413500
 C                 -2.05076900    3.24787400   -0.10189300
 C                 -4.40468800    3.21678700   -1.56526000
 H                 -3.99026400    1.14082000   -1.91713600
 C                 -2.79398900    4.41143000   -0.26076600
 H                 -1.12977800    3.26495600    0.46665200
 C                 -3.99095400    4.41820900   -0.98286300
 H                 -5.31880800    3.19389400   -2.14970000
 H                 -2.43373500    5.32987200    0.19083800
 N                  1.22087500    1.32432400   -0.70876200
 N                 -1.22074800   -1.32447400   -0.70843100
 C                  1.41402500    2.67235600   -0.37034000
 C                  1.16245500    3.65070600   -1.34057700
 C                  1.70519900    3.09436200    0.93427400
 C                  1.22364900    5.00143700   -1.02098000
 H                  0.89784400    3.33137400   -2.34173600
 C                  1.75544400    4.44945400    1.24530800
 H                  1.87506600    2.35315200    1.70566500
 C                  1.52139600    5.42993400    0.27673000
 H                  1.01889200    5.73774300   -1.79165100
 H                  1.97379300    4.74981800    2.26540000
 C                 -1.41405300   -2.67247000   -0.36993300
 C                 -1.16259700   -3.65090700   -1.34011300
 C                 -1.70529700   -3.09436000    0.93469700
 C                 -1.22398400   -5.00161000   -1.02044300
 H                 -0.89793100   -3.33166700   -2.34128700
 C                 -1.75574100   -4.44942900    1.24580600
 H                 -1.87507800   -2.35308100    1.70604200
 C                 -1.52181900   -5.42999400    0.27728700
 H                 -1.01931900   -5.73798800   -1.79107100
 H                 -1.97415200   -4.74970700    2.26591000
 C                 -3.47751400   -0.65557000    0.02902400
 C                 -4.27952900   -1.60287800   -0.62021000
 C                 -3.99993400    0.02326900    1.12788200
 C                 -5.56914200   -1.85430700   -0.18755000
 H                 -3.88495000   -2.14353900   -1.47087300
 C                 -5.28958000   -0.23248700    1.58679400
 H                 -3.39548100    0.76544300    1.63434700
 C                 -6.08228500   -1.17220200    0.92272700
 H                 -6.19908200   -2.57858800   -0.68843500
 H                 -5.66212500    0.30700300    2.44612700
 C                  3.47760500    0.65558500    0.02895000
 C                  4.27958500    1.60293800   -0.62026400
 C                  4.00002100   -0.02320100    1.12784400
 C                  5.56916000    1.85446300   -0.18754800
 H                  3.88500600    2.14355500   -1.47095500
 C                  5.28962900    0.23265200    1.58681000
 H                  3.39559300   -0.76540400    1.63429500
 C                  6.08229900    1.17241200    0.92276300
 H                  6.19907400    2.57877900   -0.68841600
 H                  5.66217100   -0.30679700    2.44616900
 O                  7.35763900    1.49097600    1.27746600
 O                 -7.35766500   -1.49067300    1.27737600
 C                  7.93402000    0.82377900    2.39202100
 H                  8.94121500    1.22427800    2.49014900
 H                  7.37157400    1.02433600    3.30998800
 H                  7.98611800   -0.25714300    2.22465400
 C                 -7.93404500   -0.82342500    2.39189900
 H                 -8.94127100   -1.22385500    2.48999200
 H                 -7.37165000   -1.02400900    3.30989200
 H                 -7.98606500    0.25750000    2.22452000
 C                  1.60427800    6.89752800    0.61410000
 H                  2.61327100    7.28763900    0.43987800
 H                  0.91747300    7.48620200    0.00093200
 H                  1.36132000    7.07889300    1.66381400
 C                  4.81659500   -5.67362200   -1.11281300
 H                  5.51704700   -5.77489600   -0.27631800
 H                  4.18541100   -6.56546700   -1.11925900
 H                  5.40544600   -5.66865400   -2.03303800
 C                 -4.81631800    5.67358100   -1.11294900
 H                 -5.51477300    5.77637400   -0.27497200
 H                 -4.18488500    6.56523600   -1.12223200
 H                 -5.40728900    5.66736800   -2.03179500
 C                 -1.60491700   -6.89756100    0.61472300
 H                 -2.61383700   -7.28764900    0.44002900
 H                 -0.91783200   -7.48630700    0.00193600
 H                 -1.36248100   -7.07885500    1.66456800

94
1 open dimer
 C                  2.79586200   -0.99701300    0.37566800
 N                  1.80252300   -0.18830400   -0.14966400
 H                  0.83860100   -0.53760100   -0.13766700
 C                 -2.07707300    0.00738400   -0.65883200
 N                 -3.25340100   -0.25697300   -1.33803300
 H                 -3.23568800   -1.11813000   -1.86882300
 C                 -4.54605200    0.20612900   -1.00322100
 C                 -5.53555800    0.20162400   -1.99021800
 C                 -4.87881500    0.63138200    0.28586400
 C                 -6.82737500    0.62090800   -1.69277300
 H                 -5.28546900   -0.12765900   -2.99291500
 C                 -6.16910900    1.06990100    0.56230700
 H                 -4.13200700    0.62024200    1.06830000
 C                 -7.16771500    1.07584200   -0.41556500
 H                 -7.58135200    0.60335300   -2.47270500
 H                 -6.40649500    1.39987000    1.56830000
 C                  1.90800400    1.20206800   -0.35726500
 C                  2.70362300    2.01937700    0.44769600
 C                  1.14733700    1.79392400   -1.37244400
 C                  2.73747800    3.39543600    0.23273700
 H                  3.29476200    1.58013300    1.24127400
 C                  1.17007400    3.16747100   -1.55859700
 H                  0.52451400    1.16370600   -1.99447600
 C                  1.96677800    3.99850400   -0.76216000
 H                  3.37068000    4.01110300    0.86395700
 H                  0.55286300    3.60585900   -2.33536400
 N                 -1.11140900   -0.84645900   -0.55646000
 N                  2.58807900   -2.03138500    1.11508800
 C                 -1.27940000   -2.19699100   -0.91333100
 C                 -0.28038500   -2.81717400   -1.67472200
 C                 -2.34131000   -2.98303900   -0.44401200
 C                 -0.35037100   -4.17329000   -1.96537800
 H                  0.55960300   -2.22405800   -2.01611700
 C                 -2.39759300   -4.34111000   -0.73728500
 H                 -3.09834200   -2.53588400    0.18878300
 C                 -1.40673400   -4.96372200   -1.49999900
 H                  0.43982300   -4.62982900   -2.55281300
 H                 -3.22012600   -4.93229600   -0.34757700
 C                  1.32976900   -2.31001000    1.66580500
 C                  0.77779800   -3.58723300    1.49474600
 C                  0.64229600   -1.39712100    2.47716700
 C                 -0.43701000   -3.91812000    2.07604600
 H                  1.31342100   -4.30457300    0.88583100
 C                 -0.57495300   -1.74126800    3.05816100
 H                  1.07616000   -0.41976500    2.65595600
 C                 -1.14533400   -2.99989600    2.85884900
 H                 -0.85246100   -4.90568300    1.90635500
 H                 -1.09020300   -1.01572100    3.68048600
 C                  4.19667300   -0.70665300   -0.02927900
 C                  5.24334000   -1.04717100    0.82619500
 C                  4.50804500   -0.13779100   -1.27266300
 C                  6.57099700   -0.81963200    0.47256800
 H                  5.00446100   -1.50457100    1.77793100
 C                  5.82283200    0.08437000   -1.64290500
 H                  3.71256700    0.12662900   -1.95669000
 C                  6.86438800   -0.24920600   -0.76909900
 H                  7.35733100   -1.09042900    1.16337300
 H                  6.07044900    0.51597900   -2.60466900
 C                 -1.86900500    1.37378400   -0.13817000
 C                 -1.06585200    1.55899600    0.98613000
 C                 -2.37638600    2.50160400   -0.79896400
 C                 -0.74326700    2.83197600    1.43925500
 H                 -0.67428000    0.68814300    1.49314600
 C                 -2.05359900    3.77419000   -0.36529100
 H                 -3.00262500    2.37771200   -1.67317900
 C                 -1.22021500    3.94714800    0.74761700
 H                 -0.09464700    2.94014700    2.29616900
 H                 -2.41383100    4.65338700   -0.88467300
 C                 -8.55590600    1.57797500   -0.10930800
 H                 -8.63001800    2.65782600   -0.27786600
 H                 -9.30262700    1.09539600   -0.74381700
 H                 -8.82493600    1.39111700    0.93285900
 C                  1.96136700    5.49221700   -0.96532000
 H                  0.97624500    5.91238900   -0.73901500
 H                  2.69377200    5.98269600   -0.32042700
 H                  2.19939800    5.75454700   -2.00037100
 C                 -2.48476300   -3.36120400    3.44835500
 H                 -3.23952800   -3.48804400    2.66403200
 H                 -2.43829600   -4.30207600    4.00467300
 H                 -2.84170300   -2.58588100    4.12974900
 C                 -1.45043700   -6.44337400   -1.78631000
 H                 -1.28124900   -6.64977600   -2.84682300
 H                 -0.67537400   -6.97620700   -1.22527700
 H                 -2.41494600   -6.87310900   -1.50852400
 O                 -0.92207500    5.23456100    1.07154700
 O                  8.12445800    0.01749700   -1.21620600
 C                 -0.02955600    5.46311900    2.15696900
 H                  0.10652800    6.54172200    2.20675500
 H                 -0.45554700    5.10607000    3.10024700
 H                  0.93407100    4.97749300    1.97982100
 C                  9.22050900   -0.31452700   -0.37616400
 H                 10.11492500   -0.02483800   -0.92475700
 H                  9.17929600    0.23678000    0.56934000
 H                  9.25228400   -1.38948900   -0.16922600

92
2 cyclic dimer 
 C                  2.02345900    0.63788600   -0.32856600
 N                  1.76893900   -0.69709900   -0.42829200
 H                  0.77505700   -0.93896500   -0.56740700
 C                 -2.02343500   -0.63788900   -0.32835800
 N                 -1.76885500    0.69710800   -0.42788900
 H                 -0.77497000    0.93893500   -0.56712400
 C                 -2.70410600    1.74820700   -0.55525700
 C                 -2.41085600    2.97967000    0.03857600
 C                 -3.88664500    1.61781900   -1.28903900
 C                 -3.28737100    4.04973000   -0.09495600
 H                 -1.49032300    3.09804200    0.59567900
 C                 -4.76572100    2.69032300   -1.39481700
 H                 -4.11617600    0.68187300   -1.78052000
 C                 -4.48719600    3.92472900   -0.80143000
 H                 -3.03109600    4.99844400    0.36488500
 H                 -5.67940000    2.56732100   -1.96727900
 C                  2.70421500   -1.74820400   -0.55534700
 C                  3.88691900   -1.61785300   -1.28887300
 C                  2.41084300   -2.97962700    0.03850500
 C                  4.76603500   -2.69035000   -1.39436900
 H                  4.11654400   -0.68193800   -1.78036800
 C                  3.28740800   -4.04968400   -0.09474800
 H                  1.49018700   -3.09798000    0.59540900
 C                  4.48739200   -3.92471800   -0.80095300
 H                  5.67984200   -2.56737700   -1.96663100
 H                  3.03104000   -4.99836700    0.36510600
 N                 -1.05534800   -1.45831100   -0.60149300
 N                  1.05534400    1.45830200   -0.60166400
 C                 -1.09253900   -2.82222400   -0.27317000
 C                 -0.71737700   -3.75610500   -1.24741400
 C                 -1.34437900   -3.28583100    1.02525300
 C                 -0.62077600   -5.10688600   -0.93762500
 H                 -0.48240800   -3.39966300   -2.24342300
 C                 -1.23639100   -4.63990200    1.32659700
 H                 -1.60768300   -2.57648900    1.80032400
 C                 -0.87786700   -5.57783400    0.35420900
 H                 -0.32207700   -5.80750600   -1.71088100
 H                 -1.42673200   -4.97187600    2.34247400
 C                  1.09249000    2.82220000   -0.27325200
 C                  0.71738600    3.75612800   -1.24747500
 C                  1.34419900    3.28574300    1.02521900
 C                  0.62073200    5.10689000   -0.93762200
 H                  0.48250400    3.39973400   -2.24352100
 C                  1.23615700    4.63979600    1.32662800
 H                  1.60744300    2.57636600    1.80027800
 C                  0.87770200    5.57777400    0.35425900
 H                  0.32208000    5.80754400   -1.71086600
 H                  1.42639800    4.97171800    2.34254100
 C                  3.37715100    1.06381700    0.13083000
 C                  4.06901800    2.07228000   -0.54277000
 C                  3.96174900    0.47668200    1.25487900
 C                  5.32311600    2.47784300   -0.10313400
 H                  3.62276800    2.53726300   -1.41277900
 C                  5.20854500    0.89943100    1.70015700
 H                  3.44026500   -0.31651000    1.77635100
 C                  5.91166100    1.90445300    1.02878000
 H                  5.85255000    3.25456100   -0.64472300
 H                  5.64732900    0.43534200    2.57709400
 C                 -3.37715200   -1.06381200    0.13096800
 C                 -4.06893100   -2.07237000   -0.54258200
 C                 -3.96186800   -0.47656900    1.25489900
 C                 -5.32306500   -2.47790600   -0.10302700
 H                 -3.62258700   -2.53744200   -1.41249600
 C                 -5.20870400   -0.89928500    1.70009600
 H                 -3.44044500    0.31668800    1.77633300
 C                 -5.91173700   -1.90439300    1.02876000
 H                 -5.85243000   -3.25469500   -0.64458000
 H                 -5.64758300   -0.43510400    2.57693700
 C                 -0.78709500   -7.04744100    0.68071900
 H                 -1.73267800   -7.55941300    0.46999900
 H                 -0.01192100   -7.53970100    0.08815800
 H                 -0.55808900   -7.20680600    1.73703100
 C                 -5.45613500    5.07571300   -0.90296900
 H                 -6.15347900    5.08073400   -0.05786900
 H                 -4.93456300    6.03579400   -0.90118700
 H                 -6.05123600    5.01499800   -1.81716400
 C                  5.45637400   -5.07569300   -0.90218300
 H                  6.15358800   -5.08057900   -0.05697400
 H                  4.93482500   -6.03578500   -0.90035000
 H                  6.05161700   -5.01509000   -1.81629300
 C                  0.78686700    7.04736100    0.68083900
 H                  1.73240800    7.55939400    0.47008500
 H                  0.01163100    7.53960500    0.08834400
 H                  0.55791300    7.20666700    1.73717100
 C                 -7.25375300   -2.37648000    1.52601000
 H                 -7.88915100   -2.70790500    0.70171900
 H                 -7.13839500   -3.22282400    2.21175100
 H                 -7.77865900   -1.58562800    2.06605700
 C                  7.25363500    2.37657500    1.52611100
 H                  7.88913700    2.70785600    0.70184200
 H                  7.13822400    3.22302600    2.21171000
 H                  7.77845500    1.58579000    2.06633800

92
2 open dimer
 C                 -3.01070100    0.93827600    0.39814300
 N                 -2.02127600    0.11096600   -0.10061900
 H                 -1.05621800    0.45547800   -0.09762300
 C                  1.85483100   -0.17859100   -0.58559500
 N                  3.04075000    0.02553500   -1.26776600
 H                  3.04509500    0.85827400   -1.84248700
 C                  4.32105500   -0.44331500   -0.89377500
 C                  5.31696100   -0.52495500   -1.87063400
 C                  4.63459600   -0.79071200    0.42296500
 C                  6.59695500   -0.95196500   -1.53530500
 H                  5.08112200   -0.25678100   -2.89473300
 C                  5.91260100   -1.23850600    0.73871400
 H                  3.88266700   -0.71159500    1.19669800
 C                  6.91775700   -1.32971600   -0.22818700
 H                  7.35688000   -1.00171000   -2.30803500
 H                  6.13546100   -1.50702700    1.76605800
 C                 -2.13240800   -1.28338900   -0.28114000
 C                 -2.92451800   -2.08281200    0.54517200
 C                 -1.37524800   -1.89605700   -1.28539000
 C                 -2.96382800   -3.46189300    0.35722800
 H                 -3.50440600   -1.62748200    1.33791400
 C                 -1.40433100   -3.27318000   -1.44616200
 H                 -0.74925700   -1.28034400   -1.91865100
 C                 -2.20439700   -4.08449800   -0.63459400
 H                 -3.58772500   -4.06479700    1.00928400
 H                 -0.78941800   -3.72841000   -2.21521000
 N                  0.90424300    0.69508200   -0.53633800
 N                 -2.80115100    2.00547700    1.08752500
 C                  1.09438600    2.01752000   -0.97880100
 C                  0.10557000    2.60467800   -1.77712900
 C                  2.16825500    2.81492300   -0.55581700
 C                  0.19908700    3.93879800   -2.15400800
 H                 -0.74769500    2.00739800   -2.07544500
 C                  2.24780300    4.14953800   -0.93492500
 H                  2.91293200    2.39809800    0.11139600
 C                  1.27010200    4.73768600   -1.74242800
 H                 -0.58612300    4.37226900   -2.76483400
 H                  3.07608200    4.75222900   -0.57608200
 C                 -1.53354400    2.32102800    1.59685800
 C                 -0.98391400    3.58281300    1.33005500
 C                 -0.83316500    1.46306900    2.45492600
 C                  0.23952400    3.95069600    1.86932200
 H                 -1.52842800    4.25811000    0.68211900
 C                  0.39324700    1.84400700    2.99235300
 H                 -1.26385700    0.49996500    2.70444700
 C                  0.95922300    3.08658700    2.70202300
 H                  0.65272400    4.92374300    1.62628700
 H                  0.91888600    1.16012300    3.65194600
 C                 -4.41777900    0.62725400    0.02109000
 C                 -5.45457600    0.97064700    0.89231600
 C                 -4.73868400    0.04174500   -1.20696600
 C                 -6.77752900    0.71712300    0.55040300
 H                 -5.20492100    1.44712500    1.83191500
 C                 -6.06454100   -0.19782900   -1.54874500
 H                 -3.94980800   -0.22097900   -1.89966400
 C                 -7.10621800    0.12490700   -0.67358100
 H                 -7.56932400    0.98742900    1.24150300
 H                 -6.29472000   -0.64277100   -2.51123100
 C                  1.61738500   -1.51374600    0.00833400
 C                  0.81001800   -1.62026800    1.14445300
 C                  2.10849000   -2.67822700   -0.58614100
 C                  0.48629200   -2.86452500    1.66162200
 H                  0.42818100   -0.71566900    1.59674800
 C                  1.77215200   -3.92296700   -0.06628200
 H                  2.73187300   -2.61221600   -1.46879900
 C                  0.95218300   -4.03807700    1.05941200
 H                 -0.16051800   -2.93046300    2.52953400
 H                  2.14001400   -4.82063200   -0.55162300
 C                  8.29251200   -1.84004600    0.12205000
 H                  8.34674900   -2.92909500    0.01705200
 H                  9.05505800   -1.40975600   -0.53098900
 H                  8.55475800   -1.59817900    1.15454400
 C                 -2.24219100   -5.57768500   -0.83846600
 H                 -2.78928300   -5.84098600   -1.74986600
 H                 -1.23364400   -5.98964600   -0.93536100
 H                 -2.73362000   -6.08088200   -0.00292800
 C                  2.30188100    3.49112700    3.25509000
 H                  3.02281300    3.66989400    2.44987200
 H                  2.23468000    4.41550800    3.83709600
 H                  2.71349800    2.71628500    3.90543500
 C                 -8.53919700   -0.17974700   -1.02795500
 H                 -8.82313500   -1.17909800   -0.68027700
 H                 -9.22397300    0.53444500   -0.56510900
 H                 -8.69620500   -0.15263700   -2.10859600
 C                  1.37031600    6.18196300   -2.16302200
 H                  1.84857800    6.27583600   -3.14423900
 H                  0.38273200    6.64355500   -2.23676000
 H                  1.96367300    6.76236700   -1.45293700
 C                  0.56110300   -5.38253900    1.61231300
 H                  0.95340500   -5.52223800    2.62432500
 H                 -0.52714200   -5.47278400    1.66853500
 H                  0.93851400   -6.19622000    0.99040600

86
3 cyclic dimer
 C                 -0.70061500   -2.00135400   -0.24665300
 N                 -1.61714900   -0.99866100   -0.34494600
 H                 -1.21579500   -0.05691300   -0.47980200
 C                  0.70059700    2.00132700   -0.24681700
 N                  1.61711600    0.99861300   -0.34502000
 H                  1.21574600    0.05686100   -0.47980800
 C                  3.01944400    1.11712600   -0.47049100
 C                  3.82813300    0.14793700    0.13088500
 C                  3.62470800    2.13689000   -1.21014000
 C                  5.21020400    0.20722400   -0.00093800
 H                  3.36989100   -0.65633400    0.69212800
 C                  5.01031700    2.19702000   -1.31421600
 H                  3.01397400    2.87799500   -1.70822300
 C                  5.83035900    1.23802300   -0.71319000
 H                  5.81535900   -0.56354900    0.46470500
 H                  5.46043800    2.99836800   -1.89109100
 C                 -3.01947700   -1.11720100   -0.47035300
 C                 -3.62476600   -2.13707300   -1.20982000
 C                 -3.82815200   -0.14792300    0.13091900
 C                 -5.01038700   -2.19722400   -1.31382600
 H                 -3.01405700   -2.87825400   -1.70781900
 C                 -5.21022000   -0.20723400   -0.00083400
 H                 -3.36988700    0.65642800    0.69202700
 C                 -5.83040400   -1.23814600   -0.71291300
 H                 -5.46052700   -2.99866200   -1.89055800
 H                 -5.81535800    0.56360400    0.46472400
 N                 -0.53749100    1.71711000   -0.51182500
 N                  0.53746400   -1.71715100   -0.51170900
 C                 -1.60578000    2.56763100   -0.18646000
 C                 -2.57949900    2.82214600   -1.16051200
 C                 -1.82225900    3.05549700    1.10926700
 C                 -3.71645200    3.55889700   -0.85320500
 H                 -2.43768400    2.41400000   -2.15429700
 C                 -2.96868700    3.78514200    1.40816800
 H                 -1.09585000    2.84445100    1.88454200
 C                 -3.93557600    4.05601500    0.43582500
 H                 -4.45734100    3.73649200   -1.62618100
 H                 -3.11721900    4.14384200    2.42186800
 C                  1.60577100   -2.56763000   -0.18629200
 C                  2.57946700   -2.82222600   -1.16034700
 C                  1.82229500   -3.05536300    1.10947700
 C                  3.71644200   -3.55892600   -0.85299800
 H                  2.43761700   -2.41418000   -2.15416800
 C                  2.96874400   -3.78495900    1.40841900
 H                  1.09590400   -2.84425400    1.88475200
 C                  3.93561100   -4.05591000    0.43607500
 H                  4.45731200   -3.73658600   -1.62597700
 H                  3.11731100   -4.14355400    2.42215000
 C                 -1.17240700   -3.34482700    0.20376500
 C                 -0.78217000   -4.49476700   -0.48626200
 C                 -1.98361400   -3.46253500    1.33524000
 C                 -1.20492900   -5.74741700   -0.05411800
 H                 -0.14584300   -4.40408500   -1.35739400
 C                 -2.39185800   -4.71690200    1.77637800
 H                 -2.29521500   -2.57024600    1.86399700
 C                 -2.00729100   -5.86163200    1.08011900
 H                 -0.90381100   -6.63458400   -0.59879500
 H                 -3.01536700   -4.80079700    2.65882800
 H                 -2.33147600   -6.83848300    1.41989800
 C                  1.17241200    3.34483600    0.20346200
 C                  0.78215400    4.49471600   -0.48665600
 C                  1.98367100    3.46264500    1.33489000
 C                  1.20494500    5.74740200   -0.05465000
 H                  0.14578700    4.40395800   -1.35774900
 C                  2.39194900    4.71704900    1.77588900
 H                  2.29528700    2.57040300    1.86371800
 C                  2.00736200    5.86171700    1.07953800
 H                  0.90381100    6.63452000   -0.59939800
 H                  3.01549900    4.80102100    2.65830200
 H                  2.33157300    6.83859700    1.41920900
 C                 -5.16349000    4.86964200    0.75934000
 H                 -5.00151500    5.93233400    0.54718400
 H                 -6.02253700    4.54681400    0.16598500
 H                 -5.43016200    4.78472000    1.81539900
 C                  7.33255500    1.32310900   -0.81273600
 H                  7.75254200    1.88559100    0.02848300
 H                  7.78856800    0.33030900   -0.80157200
 H                  7.64230400    1.82823200   -1.73057200
 C                 -7.33260800   -1.32321600   -0.81237000
 H                 -7.75268600   -1.88432400    0.02972000
 H                 -7.78851300   -0.33034600   -0.80276600
 H                 -7.64238000   -1.82972900   -1.72942700
 C                  5.16355100   -4.86947900    0.75963800
 H                  5.00159100   -5.93219700    0.54760300
 H                  6.02257200   -4.54669700    0.16622000
 H                  5.43025700   -4.78443700    1.81568000

86
3 open dimer
 C                 -3.24257200    0.78923500    0.29745500
 N                 -2.24284800   -0.04717500   -0.16299400
 H                 -1.27884500    0.29830400   -0.14228800
 C                  1.65780300   -0.35535600   -0.54974100
 N                  2.85697900   -0.14337400   -1.20669000
 H                  2.85690300    0.67431500   -1.80281500
 C                  4.13795600   -0.55634800   -0.77175600
 C                  5.16952300   -0.64153500   -1.71048200
 C                  4.41525200   -0.84444600    0.56704100
 C                  6.44953200   -1.01365600   -1.31555500
 H                  4.96153500   -0.41921900   -2.75143800
 C                  5.69477800   -1.23830300    0.94325300
 H                  3.63471000   -0.76065000    1.31153900
 C                  6.73564400   -1.33210700    0.01534300
 H                  7.23752000   -1.06713800   -2.05936300
 H                  5.88942100   -1.46147200    1.98701000
 C                 -2.33613200   -1.45172400   -0.26634600
 C                 -3.12555700   -2.21264900    0.59699400
 C                 -1.56252800   -2.10913800   -1.22905400
 C                 -3.13737800   -3.60122800    0.49339600
 H                 -3.72402700   -1.72076200    1.35339600
 C                 -1.56509400   -3.49350300   -1.30625900
 H                 -0.94496000   -1.52059800   -1.89565000
 C                 -2.35229800   -4.26852800   -0.44758100
 H                 -3.75742900   -4.17508400    1.17437600
 H                 -0.93773600   -3.98330900   -2.04340700
 N                  0.68896100    0.49818700   -0.54578500
 N                 -3.04974800    1.87769000    0.95735900
 C                  0.86389400    1.81256300   -1.02021900
 C                 -0.11827200    2.35869400   -1.85508800
 C                  1.91421300    2.64085900   -0.59779800
 C                 -0.03990200    3.68293300   -2.26832300
 H                 -0.95397800    1.73786300   -2.15480700
 C                  1.97870800    3.96513100   -1.01398800
 H                  2.65168700    2.25708700    0.09656400
 C                  1.00833300    4.51215600   -1.85821400
 H                 -0.81947300    4.08456100   -2.90741100
 H                  2.78843600    4.59263800   -0.65549300
 C                 -1.79206200    2.21356700    1.47897200
 C                 -1.25412800    3.47850600    1.20381400
 C                 -1.09291100    1.37439900    2.35649500
 C                 -0.04303000    3.86795700    1.75551800
 H                 -1.79823800    4.13911500    0.54056100
 C                  0.12105500    1.77687400    2.90605900
 H                 -1.51512000    0.40933200    2.61275300
 C                  0.67539700    3.02301200    2.60884800
 H                  0.36130100    4.84343500    1.50730100
 H                  0.64554300    1.10763200    3.58134800
 C                 -4.64346400    0.45943600   -0.09244800
 C                 -5.69278500    0.83120400    0.75298200
 C                 -4.93436000   -0.17732500   -1.30322000
 C                 -7.01054200    0.55815200    0.40112700
 H                 -5.45535900    1.34072900    1.67813400
 C                 -6.25325600   -0.43989300   -1.65974300
 H                 -4.12816600   -0.46364900   -1.96572100
 C                 -7.29463300   -0.07944000   -0.80613600
 H                 -7.81673900    0.84455300    1.06681300
 H                 -6.46823200   -0.92772800   -2.60350300
 C                  1.43833000   -1.68346100    0.07236400
 C                  0.60841800   -1.78345400    1.19194800
 C                  1.99042400   -2.84290500   -0.48174300
 C                  0.32717000   -3.02556800    1.74749600
 H                  0.18181400   -0.87981100    1.60437000
 C                  1.70331000   -4.08505200    0.07259800
 H                  2.62838500   -2.77142100   -1.35319500
 C                  0.87189700   -4.17895800    1.18769600
 H                 -0.33195800   -3.09556700    2.60405400
 H                  2.12178600   -4.98139500   -0.37024800
 C                 -2.32100600   -5.77321900   -0.52494400
 H                 -2.52289700   -6.12618100   -1.54052100
 H                 -1.33697800   -6.15922700   -0.23768100
 H                 -3.06259300   -6.22109800    0.13955800
 C                  2.00580000    3.45005800    3.17423400
 H                  2.74174600    3.60533800    2.37761900
 H                  1.92449300    4.39247800    3.72440600
 H                  2.40736400    2.69807600    3.85684600
 C                  8.11260500   -1.78384300    0.43112600
 H                  8.20720300   -2.87292600    0.36124500
 H                  8.88431400   -1.34661200   -0.20635400
 H                  8.32742000   -1.50306000    1.46467300
 C                  1.09175700    5.94551200   -2.31779100
 H                  1.57853100    6.01911000   -3.29650300
 H                  0.09831200    6.39006300   -2.41417600
 H                  1.66921400    6.55404300   -1.61830100
 H                  0.64381600   -5.14882300    1.61434400
 H                 -8.32147200   -0.29188900   -1.08122800

80
4 cyclic dimer
 C                  2.12667400    0.10446700   -0.28805900
 N                  1.53757700   -1.11983400   -0.39772200
 H                  0.50971800   -1.10249100   -0.49616600
 C                 -2.12664700   -0.10447700   -0.28801800
 N                 -1.53753700    1.11982300   -0.39766200
 H                 -0.50967900    1.10247700   -0.49612600
 C                 -2.16899000    2.36813900   -0.58882800
 C                 -1.58697300    3.50066500   -0.00856900
 C                 -3.32242200    2.51307600   -1.36735200
 C                 -2.15437400    4.75559700   -0.20024500
 H                 -0.68903600    3.39207200    0.58604600
 C                 -3.89639400    3.76926200   -1.53507600
 H                 -3.76515600    1.64737500   -1.84092700
 C                 -3.31760400    4.89694000   -0.95526200
 H                 -1.68575300    5.62312600    0.24961700
 H                 -4.79315400    3.86697000   -2.13627700
 C                  2.16904200   -2.36814500   -0.58886900
 C                  3.32251200   -2.51306200   -1.36734100
 C                  1.58701100   -3.50068100   -0.00864300
 C                  3.89650700   -3.76924000   -1.53504700
 H                  3.76525700   -1.64735000   -1.84088600
 C                  2.15443700   -4.75560500   -0.20030400
 H                  0.68904700   -3.39210500    0.58593200
 C                  3.31770200   -4.89692800   -0.95526800
 H                  4.79329600   -3.86693300   -2.13620700
 H                  1.68580600   -5.62314300    0.24953200
 N                 -1.39039800   -1.15093700   -0.50617200
 N                  1.39041500    1.15091600   -0.50625000
 C                 -1.79731400   -2.45056400   -0.16666300
 C                 -1.68659900   -3.46007100   -1.13240600
 C                 -2.18692300   -2.80248700    1.13397800
 C                 -1.98280800   -4.78045400   -0.81365000
 H                 -1.35242700   -3.19036400   -2.12721400
 C                 -2.47496800   -4.12687700    1.44958400
 H                 -2.25334900   -2.03253700    1.89284500
 C                 -2.37888300   -5.12340000    0.47908800
 H                 -1.89215600   -5.54709100   -1.57489400
 H                 -2.77194400   -4.38165400    2.46093700
 H                 -2.60162300   -6.15398400    0.72884500
 C                  1.79728100    2.45055100   -0.16671600
 C                  1.68655900    3.46006400   -1.13245300
 C                  2.18683700    2.80247800    1.13394000
 C                  1.98270900    4.78045500   -0.81367600
 H                  1.35242700    3.19035300   -2.12727300
 C                  2.47482300    4.12687600    1.44956700
 H                  2.25326600    2.03252400    1.89280400
 C                  2.37873000    5.12340500    0.47907700
 H                  1.89205100    5.54709600   -1.57491600
 H                  2.77175600    4.38165500    2.46093100
 H                  2.60142400    6.15399500    0.72885100
 C                  3.55972200    0.16105300    0.12123600
 C                  4.46183600    0.97743200   -0.56400300
 C                  4.01438900   -0.58484300    1.21068300
 C                  5.79266500    1.03826100   -0.16987500
 H                  4.11946300    1.56335500   -1.40756600
 C                  5.34284600   -0.50541300    1.61100400
 H                  3.32676400   -1.23250200    1.74056500
 C                  6.25506700    0.30437700    0.92747300
 H                  6.48322700    1.66848900   -0.72007500
 H                  5.67928200   -1.08863400    2.46154600
 C                 -3.55970400   -0.16104600    0.12125600
 C                 -4.46181600   -0.97743500   -0.56399800
 C                 -4.01437600    0.58483300    1.21069700
 C                 -5.79263900   -1.03826300   -0.16989000
 H                 -4.11942500   -1.56336300   -1.40754900
 C                 -5.34285000    0.50540100    1.61100400
 H                 -3.32675800    1.23248200    1.74060000
 C                 -6.25506000   -0.30436500    0.92745700
 H                 -6.48319300   -1.66850200   -0.72009000
 H                 -5.67928800    1.08860400    2.46155600
 C                 -7.69004900   -0.40578200    1.37612400
 H                 -8.36045400   -0.57151200    0.52988900
 H                 -7.82216500   -1.24461100    2.06797900
 H                 -8.01004400    0.50081200    1.89392600
 C                  7.69001400    0.40583000    1.37626300
 H                  8.36022300    0.57417900    0.53040100
 H                  7.82149400    1.24304700    2.07019500
 H                  8.01076700   -0.50177100    1.89184000
 H                 -3.76360800    5.87426200   -1.09668100
 H                  3.76372500   -5.87424400   -1.09667300

80
4 open dimer
 C                 -2.71841200    0.70711800    0.45622800
 N                 -1.68912800   -0.08806500   -0.01802400
 H                 -0.73938700    0.30251700   -0.00302500
 C                  2.11830700    0.16455200   -0.53959300
 N                  3.25158000    0.54011700   -1.23290300
 H                  3.14249000    1.38104900   -1.78470300
 C                  4.58709300    0.17273400   -0.95827800
 C                  5.52749100    0.27133600   -1.98930600
 C                  4.99824100   -0.24865800    0.31024000
 C                  6.85960700   -0.05304500   -1.75572600
 H                  5.20554500    0.59426200   -2.97328300
 C                  6.32863500   -0.59252800    0.52781200
 H                  4.28231800   -0.30820600    1.11862400
 C                  7.26637800   -0.49653000   -0.49852800
 H                  7.57824200    0.03041300   -2.56269700
 H                  6.63480100   -0.92377700    1.51329700
 C                 -1.76322200   -1.46898500   -0.26719200
 C                 -2.61552600   -2.30647200    0.46133200
 C                 -0.91935100   -2.02908200   -1.23353000
 C                 -2.62755300   -3.67586200    0.21506700
 H                 -3.26195000   -1.88346500    1.21981900
 C                 -0.91869600   -3.40023100   -1.45513800
 H                 -0.25836700   -1.37951400   -1.79239100
 C                 -1.77778300   -4.23300200   -0.73893000
 H                 -3.29723200   -4.31162400    0.78335500
 H                 -0.24568600   -3.81889500   -2.19407400
 N                  1.06485300    0.90651700   -0.44751200
 N                 -2.55616000    1.70618500    1.25094200
 C                  1.05072000    2.24622300   -0.87411200
 C                 -0.02233500    2.67658500   -1.66528400
 C                  1.99602800    3.18961300   -0.44140700
 C                 -0.13941200    4.01401700   -2.02840500
 H                 -0.76935300    1.95284400   -1.96786200
 C                  1.86926800    4.52632400   -0.80329400
 H                  2.79699900    2.87696900    0.21734300
 C                  0.80476200    4.94615800   -1.60034800
 H                 -0.97931300    4.33116900   -2.63571500
 H                  2.59733100    5.24658000   -0.44720300
 C                 -1.35266000    1.91075500    1.93926200
 C                 -0.67275500    3.12810400    1.81206500
 C                 -0.86757200    0.95942600    2.85293400
 C                  0.47626100    3.37452900    2.55575800
 H                 -1.04869700    3.86450000    1.11292900
 C                  0.27468300    1.21786700    3.60239900
 H                 -1.40569500    0.02619700    2.97473000
 C                  0.96030000    2.42375100    3.45258800
 H                  0.99674100    4.31690400    2.43036100
 H                  0.63058700    0.47550700    4.30885700
 C                 -4.08561900    0.44834700   -0.07129000
 C                 -5.19781000    0.77245200    0.71048400
 C                 -4.29300500   -0.07434400   -1.35110100
 C                 -6.48408000    0.56436500    0.22832300
 H                 -5.03401000    1.19735800    1.69275400
 C                 -5.58233200   -0.27059500   -1.83191400
 H                 -3.44385800   -0.32242900   -1.97447000
 C                 -6.69967600    0.03547000   -1.04901100
 H                 -7.33592100    0.81932900    0.85031200
 H                 -5.72385000   -0.66796000   -2.83154200
 C                  2.04590900   -1.21054200    0.00583000
 C                  1.30158500   -1.44480300    1.16472800
 C                  2.61063000   -2.29450700   -0.67144100
 C                  1.10482600   -2.73967900    1.62106600
 H                  0.86697100   -0.60436400    1.68826500
 C                  2.39937800   -3.58885300   -0.21262300
 H                  3.19172200   -2.12819200   -1.56980500
 C                  1.63414000   -3.83500300    0.93163900
 H                  0.50906700   -2.90628000    2.51192800
 H                  2.82187200   -4.42422000   -0.76058500
 C                  1.34190200   -5.23996800    1.38492300
 H                  1.38127200   -5.32467100    2.47361100
 H                  0.33486700   -5.53230500    1.06922500
 H                  2.04860700   -5.95471200    0.95871400
 H                  8.30200800   -0.75869800   -0.31959300
 H                  0.70629200    5.98970500   -1.87454500
 H                  1.85036900    2.62370700    4.03769600
 H                 -1.78568100   -5.30091600   -0.92266700
 C                 -8.09552300   -0.22144200   -1.55585400
 H                 -8.43423100   -1.22415500   -1.27303900
 H                 -8.80805300    0.49406000   -1.13924600
 H                 -8.14175300   -0.15552300   -2.64511900

90
5 cyclic dimer
 C                 -2.10098400   -0.15253600   -0.47402200
 N                 -1.55746500    1.08661100   -0.60655800
 H                 -0.53213400    1.10126000   -0.73298600
 C                  2.10072300    0.15273300   -0.47338100
 N                  1.55711400   -1.08637000   -0.60595500
 H                  0.53182200   -1.10091800   -0.73269300
 C                  2.24266700   -2.31494400   -0.74983600
 C                  1.71014500   -3.45528900   -0.14144900
 C                  3.40870100   -2.43434700   -1.50974000
 C                  2.34341100   -4.68385900   -0.28378400
 H                  0.79657600   -3.37667500    0.43434200
 C                  4.04554200   -3.66579000   -1.62368100
 H                  3.81200600   -1.56934400   -2.01998900
 C                  3.52962400   -4.81230800   -1.01351400
 H                  1.90744700   -5.55764600    0.18875200
 H                  4.95195500   -3.73785200   -2.21547400
 C                 -2.24309000    2.31517000   -0.75007200
 C                 -3.40931000    2.43463600   -1.50968100
 C                 -1.71048900    3.45544800   -0.14161900
 C                 -4.04625000    3.66606300   -1.62326000
 H                 -3.81268300    1.56969800   -2.01998500
 C                 -2.34385900    4.68400400   -0.28360000
 H                 -0.79678300    3.37679200    0.43394900
 C                 -3.53025800    4.81250800   -1.01302300
 H                 -4.95280700    3.73817100   -2.21482600
 H                 -1.90783700    5.55773600    0.18898600
 N                  1.35183000    1.18428700   -0.71013600
 N                 -1.35207000   -1.18400700   -0.71106700
 C                  1.71482700    2.49190200   -0.34375300
 C                  1.59512800    3.51296500   -1.29437200
 C                  2.06121100    2.84206500    0.96750800
 C                  1.84557300    4.83505700   -0.94906000
 H                  1.28791600    3.25348400   -2.30065000
 C                  2.30196500    4.17071600    1.30432600
 H                  2.12240100    2.07086500    1.72601100
 C                  2.20603100    5.19194100    0.35505000
 H                  1.74517300    5.60759700   -1.70447100
 H                  2.56206200    4.41763400    2.32860100
 C                 -1.71478300   -2.49168700   -0.34464300
 C                 -1.59507700   -3.51271000   -1.29530400
 C                 -2.06079100   -2.84194100    0.96669400
 C                 -1.84511500   -4.83486400   -0.94994200
 H                 -1.28814900   -3.25314600   -2.30164600
 C                 -2.30113200   -4.17065600    1.30356000
 H                 -2.12198300   -2.07076200    1.72521800
 C                 -2.20515900   -5.19185000    0.35425600
 H                 -1.74469900   -5.60737500   -1.70538000
 H                 -2.56092600   -4.41764500    2.32789500
 C                 -3.52080700   -0.24804000   -0.01179200
 C                 -4.42137800   -1.08083200   -0.68164000
 C                 -3.94305000    0.47200300    1.10971100
 C                 -5.73381100   -1.19199500   -0.24510900
 H                 -4.09025400   -1.64500700   -1.54329300
 C                 -5.24802000    0.35857900    1.56764700
 H                 -3.24758900    1.12523100    1.62040400
 C                 -6.12491200   -0.47106100    0.87772300
 H                 -6.44887300   -1.82468800   -0.75106000
 H                 -5.59482000    0.90079500    2.43564600
 C                  3.52065200    0.24806100   -0.01143100
 C                  4.42117800    1.08079500   -0.68141300
 C                  3.94305400   -0.47212500    1.10991900
 C                  5.73372000    1.19176100   -0.24516200
 H                  4.08993500    1.64508200   -1.54294700
 C                  5.24814000   -0.35890000    1.56757600
 H                  3.24762500   -1.12531100    1.62071000
 C                  6.12498100    0.47068900    0.87752600
 H                  6.44874800    1.82440600   -0.75122100
 H                  5.59506500   -0.90123000    2.43545300
 C                  2.49680900    6.62621900    0.71789600
 H                  3.54423300    6.87808800    0.51929000
 H                  1.88030500    7.31663100    0.13731300
 H                  2.31102200    6.81416700    1.77768100
 C                  4.23673300   -6.13923400   -1.12256600
 H                  4.91514200   -6.29341500   -0.27648200
 H                  3.52639500   -6.96919300   -1.12696600
 H                  4.83356700   -6.19789600   -2.03533600
 C                 -4.23745900    6.13941600   -1.12168200
 H                 -4.91536500    6.29360400   -0.27519700
 H                 -3.52714200    6.96939200   -1.12652400
 H                 -4.83483500    6.19804600   -2.03409900
 C                 -2.49546600   -6.62620700    0.71716300
 H                 -3.54285200   -6.87837700    0.51873900
 H                 -1.87886500   -7.31644800    0.13647800
 H                 -2.30944200   -6.81409400    1.77691700
 N                 -7.51849300   -0.58962700    1.35278500
 N                  7.51868200    0.58904600    1.35228600
 O                  7.83672100   -0.05107400    2.34684300
 O                  8.27328200    1.32036000    0.72324200
 O                 -8.27314500   -1.32098600    0.72385400
 O                 -7.83638700    0.05037800    2.34746100

90
5 open dimer
 C                 -3.05772200    1.02770500    0.38898000
 N                 -2.20661700    0.07249000   -0.11776800
 H                 -1.20285600    0.27489200   -0.14093200
 C                  1.60010000   -0.79417700   -0.66394300
 N                  2.79683300   -0.75804700   -1.33800700
 H                  2.94903300    0.07504000   -1.89097700
 C                  3.97198100   -1.48259600   -1.00125600
 C                  4.85266200   -1.85274300   -2.01684200
 C                  4.28323100   -1.79292700    0.32414700
 C                  6.02746700   -2.53182400   -1.70790400
 H                  4.61327300   -1.61176600   -3.04663400
 C                  5.44826900   -2.49083100    0.61602200
 H                  3.62035400   -1.48477400    1.12251000
 C                  6.34163000   -2.87401300   -0.39021500
 H                  6.70641400   -2.80614000   -2.50793100
 H                  5.67709500   -2.72313300    1.65052800
 C                 -2.51781200   -1.29161800   -0.32815300
 C                 -3.38414900   -1.99380400    0.51012600
 C                 -1.87881300   -1.97335500   -1.36733200
 C                 -3.61500900   -3.34985500    0.29697700
 H                 -3.87356100   -1.48321300    1.32970200
 C                 -2.09830400   -3.33022300   -1.55355500
 H                 -1.19426900   -1.43273200   -2.00861400
 C                 -2.97576900   -4.04467400   -0.73135200
 H                 -4.29424500   -3.87891700    0.95728800
 H                 -1.57411400   -3.84595800   -2.35079400
 N                  0.78726400    0.21622000   -0.60116700
 N                 -2.67259900    2.07446800    1.04371200
 C                  1.18028200    1.50077200   -0.98550000
 C                  0.29996000    2.25634500   -1.77794500
 C                  2.36145100    2.10737800   -0.51452100
 C                  0.58874100    3.57135500   -2.10249800
 H                 -0.61948700    1.79760500   -2.11920600
 C                  2.65578200    3.42321400   -0.83045700
 H                  3.02653000    1.55386600    0.13625600
 C                  1.76515500    4.14165600   -1.62429400
 H                 -0.08278400    4.16388700   -2.70762400
 H                  3.54381900    3.90538600   -0.44702000
 C                 -1.38719100    2.21531700    1.53840500
 C                 -0.69120400    3.41506400    1.29648500
 C                 -0.78420200    1.23898400    2.35855100
 C                  0.58953900    3.60113800    1.78082400
 H                 -1.17282100    4.17944500    0.70115700
 C                  0.49917500    1.41436200    2.84051800
 H                 -1.33792500    0.33988000    2.59823500
 C                  1.18816400    2.58482800    2.52537300
 H                  1.14445200    4.50421100    1.57258100
 H                  0.98460600    0.65993600    3.44384000
 C                 -4.50659500    0.90557100    0.08029500
 C                 -5.44473200    1.38477700    0.99794900
 C                 -4.95867400    0.36947100   -1.12937900
 C                 -6.80416200    1.30746800    0.72096700
 H                 -5.09224800    1.82529600    1.92203600
 C                 -6.31848200    0.30939600   -1.40649300
 H                 -4.24630000    0.00674400   -1.85874400
 C                 -7.26539800    0.76577600   -0.48340600
 H                 -7.51923900    1.68022700    1.44663000
 H                 -6.65130500   -0.09690800   -2.35566200
 C                  1.16582100   -2.08385400   -0.08377400
 C                  0.36311400   -2.08237500    1.06026400
 C                  1.46576400   -3.30138000   -0.69972100
 C                 -0.13940100   -3.26927700    1.56822200
 H                  0.12894200   -1.13798700    1.53024000
 C                  0.94953100   -4.48681800   -0.19035300
 H                  2.08182100   -3.32073800   -1.58934300
 C                  0.13634100   -4.49166900    0.94627500
 H                 -0.77519300   -3.24878600    2.44626500
 H                  1.17147400   -5.42299200   -0.69090300
 N                  2.06672900    5.54031000   -1.95432400
 N                  2.58099500    2.72087000    2.93071300
 C                  7.59488300   -3.64294600   -0.05859200
 H                  7.37113900   -4.70061300    0.11599300
 H                  8.32151100   -3.58840700   -0.87139600
 H                  8.06875300   -3.25654200    0.84699600
 C                 -0.44177700   -5.76915100    1.49277600
 H                 -0.04280200   -5.98642700    2.48825000
 H                 -1.52825800   -5.69071600    1.58664000
 H                 -0.21560000   -6.61954600    0.84743300
 C                 -3.21698800   -5.51468900   -0.95988300
 H                 -3.79999100   -5.68356100   -1.87101000
 H                 -2.27385900   -6.05654000   -1.07325300
 H                 -3.76622000   -5.96207300   -0.12901500
 C                 -8.74041700    0.65643100   -0.77034500
 H                 -9.12946000   -0.31288100   -0.44019500
 H                 -9.30574300    1.43160400   -0.24888400
 H                 -8.94509900    0.74383700   -1.83961100
 O                  3.17521400    3.75198900    2.62226600
 O                  3.10360500    1.78120500    3.53117700
 O                  1.23405400    6.16653800   -2.60357000
 O                  3.13118700    6.00427500   -1.56107300

94
6 cyclic dimer
 C                 -0.77611400    1.97333900   -0.30033300
 N                  0.57564000    1.80894400   -0.37195100
 H                  0.88321300    0.83370300   -0.51690700
 C                  0.77614800   -1.97341700   -0.30023900
 N                 -0.57561700   -1.80899600   -0.37166000
 H                 -0.88317200   -0.83375400   -0.51665200
 C                 -1.56636200   -2.81025900   -0.47132100
 C                 -2.80188700   -2.59058800    0.14550900
 C                 -1.37702400   -3.98860800   -1.19962100
 C                 -3.81755400   -3.53334100    0.04015400
 H                 -2.96617000   -1.67501600    0.69908100
 C                 -2.39461900   -4.93323500   -1.27839300
 H                 -0.43833500   -4.16346500   -1.70807200
 C                 -3.63210800   -4.72798500   -0.66152400
 H                 -4.76992300   -3.33430900    0.52045600
 H                 -2.22602100   -5.84197000   -1.84722000
 C                  1.56636100    2.81024700   -0.47145900
 C                  1.37701600    3.98862400   -1.19971300
 C                  2.80184400    2.59061000    0.14546100
 C                  2.39455800    4.93331700   -1.27834800
 H                  0.43835300    4.16344500   -1.70822600
 C                  3.81746500    3.53343000    0.04024200
 H                  2.96613500    1.67501800    0.69899600
 C                  3.63200700    4.72810300   -0.66138400
 H                  2.22595800    5.84207400   -1.84713800
 H                  4.76980600    3.33443300    0.52061500
 N                  1.52035200   -0.95031800   -0.58890000
 N                 -1.52035300    0.95023600   -0.58887700
 C                  2.89291600   -0.88994600   -0.29433700
 C                  3.76476000   -0.41032200   -1.27374100
 C                  3.41473900   -1.14381900    0.98541200
 C                  5.11738200   -0.20415300   -1.00765900
 H                  3.36560100   -0.17723800   -2.25366700
 C                  4.75636200   -0.93267100    1.26296900
 H                  2.75418800   -1.49352600    1.76897000
 C                  5.61941600   -0.46175000    0.26858300
 H                  5.75552000    0.17422300   -1.79420700
 H                  5.15668200   -1.11870800    2.25228300
 C                 -2.89291500    0.88991800   -0.29428900
 C                 -3.76479100    0.41035100   -1.27369300
 C                 -3.41471400    1.14378700    0.98547000
 C                 -5.11741600    0.20421200   -1.00759600
 H                 -3.36565500    0.17728700   -2.25363200
 C                 -4.75633800    0.93266300    1.26304300
 H                 -2.75414900    1.49348300    1.76902000
 C                 -5.61941900    0.46177500    0.26866400
 H                 -5.75558100   -0.17409500   -1.79415500
 H                 -5.15664400    1.11870400    2.25236200
 C                 -1.30212000    3.29452600    0.14957000
 C                 -2.33825400    3.91814300   -0.54879400
 C                 -0.78354500    3.91549700    1.28751200
 C                 -2.83844100    5.14086800   -0.11912400
 H                 -2.75054300    3.44221800   -1.42961700
 C                 -1.30084400    5.13016900    1.72266800
 H                  0.03006000    3.44794700    1.82839800
 C                 -2.33445600    5.76459700    1.02722800
 H                 -3.63621300    5.61732600   -0.67905700
 H                 -0.88949200    5.59760300    2.61100800
 C                  1.30218600   -3.29459000    0.14965300
 C                  2.33830700   -3.91820000   -0.54873800
 C                  0.78362800   -3.91558200    1.28759400
 C                  2.83849800   -5.14093300   -0.11909800
 H                  2.75057500   -3.44226800   -1.42956700
 C                  1.30093200   -5.13026100    1.72272100
 H                 -0.02996500   -3.44803600    1.82850100
 C                  2.33453200   -5.76467900    1.02725300
 H                  3.63625700   -5.61738400   -0.67905500
 H                  0.88959500   -5.59771200    2.61105900
 C                 -2.90999300    7.07009100    1.51251500
 H                 -3.22118800    7.70218400    0.67765800
 H                 -3.79203700    6.89701700    2.13843300
 H                 -2.18565100    7.62622100    2.11119500
 C                  2.91007600   -7.07018100    1.51251100
 H                  3.22125700   -7.70226200    0.67764100
 H                  3.79213000   -6.89711400    2.13841700
 H                  2.18574300   -7.62631800    2.11119600
 C                 -4.72058800   -5.76924300   -0.73256500
 H                 -5.71138300   -5.31387300   -0.66473400
 H                 -4.67036000   -6.33448300   -1.66633800
 H                 -4.63401600   -6.48803200    0.08981700
 C                  4.72043200    5.76942800   -0.73226500
 H                  4.67013600    6.33485100   -1.66592300
 H                  4.63385800    6.48804800    0.09026400
 H                  5.71125500    5.31409600   -0.66456500
 O                 -6.92378500    0.27439400    0.64378800
 O                  6.92378900   -0.27437300    0.64367500
 C                  7.82686000    0.22822800   -0.32693800
 H                  8.79103600    0.30798200    0.17258800
 H                  7.91639200   -0.45218200   -1.18131600
 H                  7.51999400    1.21757600   -0.68497700
 C                 -7.82690000   -0.22813700   -0.32682200
 H                 -8.79105600   -0.30791600    0.17273800
 H                 -7.91645900    0.45232800   -1.18115400
 H                 -7.52005600   -1.21746500   -0.68493600

94
6 open dimer
 C                 -3.02951900    0.88196200    0.45169600
 N                 -2.10036400   -0.00282400   -0.06597000
 H                 -1.11467800    0.27709200   -0.06914600
 C                  1.74653800   -0.55142500   -0.61363900
 N                  2.92927500   -0.41848800   -1.32019800
 H                  2.97601900    0.41641500   -1.88958600
 C                  4.18355400   -0.96926700   -0.97022200
 C                  5.15458100   -1.11477700   -1.96428500
 C                  4.49591000   -1.33799000    0.34103900
 C                  6.40948500   -1.62534700   -1.65102700
 H                  4.91913300   -0.83047300   -2.98412700
 C                  5.74686600   -1.86896800    0.63465200
 H                  3.76491700   -1.20811600    1.12800000
 C                  6.72703300   -2.02484500   -0.34971600
 H                  7.15124100   -1.72387800   -2.43662600
 H                  5.96948100   -2.15163900    1.65823400
 C                 -2.30442400   -1.38423100   -0.26370200
 C                 -3.13981000   -2.14147700    0.55970300
 C                 -1.59996900   -2.03093700   -1.28493000
 C                 -3.27331200   -3.51189400    0.35207800
 H                 -3.68005500   -1.66055200    1.36526400
 C                 -1.72310800   -3.40026400   -1.46568500
 H                 -0.94012800   -1.44905400   -1.91578800
 C                 -2.56770700   -4.16855900   -0.65735200
 H                 -3.92945400   -4.08165700    1.00227900
 H                 -1.14769000   -3.88372000   -2.24791800
 N                  0.86147400    0.38603900   -0.52450400
 N                 -2.74644000    1.92647700    1.15053500
 C                  1.13865900    1.70199200   -0.94279800
 C                  0.17258700    2.38584500   -1.68298600
 C                  2.29268600    2.40499500   -0.54971000
 C                  0.34431200    3.72039700   -2.04575200
 H                 -0.73716900    1.86700400   -1.95968200
 C                  2.47107100    3.73062200   -0.90637400
 H                  3.03050900    1.91741900    0.07575900
 C                  1.49792400    4.40090400   -1.65505200
 H                 -0.43262500    4.21442400   -2.61239000
 H                  3.35328000    4.27746200   -0.59626700
 C                 -1.45039800    2.15448100    1.64069500
 C                 -0.84038900    3.38914000    1.40879100
 C                 -0.77069900    1.22572000    2.44635800
 C                  0.42521100    3.68022900    1.91073000
 H                 -1.36555000    4.12097800    0.80804300
 C                  0.48748800    1.50752200    2.95485900
 H                 -1.24751900    0.28024000    2.67739800
 C                  1.10334600    2.72947700    2.67271200
 H                  0.87514800    4.63486700    1.67860600
 H                  1.01456500    0.79053500    3.57323500
 C                 -4.45682100    0.66810600    0.08315600
 C                 -5.46235800    1.06872900    0.96664000
 C                 -4.82526900    0.11996100   -1.14891000
 C                 -6.80174100    0.90840900    0.63226700
 H                 -5.17455500    1.51538700    1.90994000
 C                 -6.16664100   -0.02630800   -1.48293700
 H                 -4.06094700   -0.18717100   -1.85081000
 C                 -7.17819000    0.35464300   -0.59594500
 H                 -7.56870800    1.22204400    1.33303300
 H                 -6.43289200   -0.44364500   -2.44850700
 C                  1.43029100   -1.87952800   -0.04150000
 C                  0.63490500   -1.95696500    1.10538100
 C                  1.83649900   -3.06160000   -0.66495800
 C                  0.23758300   -3.18748500    1.60353500
 H                  0.32186300   -1.03878600    1.58165400
 C                  1.42774700   -4.29213600   -0.16336800
 H                  2.45051700   -3.01845200   -1.55551900
 C                  0.61777800   -4.37648500    0.97224100
 H                 -0.39927300   -3.22868900    2.48031000
 H                  1.73035900   -5.20193600   -0.67074600
 C                  0.14902700   -5.70367100    1.50630600
 H                  0.54911200   -5.88937600    2.50783800
 H                 -0.94164600   -5.72414500    1.58134500
 H                  0.46149500   -6.52731400    0.86185700
 C                 -8.63087400    0.15021000   -0.94211900
 H                 -8.97872400   -0.83141200   -0.60206300
 H                 -9.26301700    0.90378900   -0.46695400
 H                 -8.79344900    0.19889300   -2.02119300
 O                  1.75993300    5.71247400   -1.93797600
 O                  2.36817100    2.89797200    3.17780500
 C                  8.07111200   -2.62438100   -0.02237200
 H                  8.38027200   -2.37440100    0.99520200
 H                  8.04359800   -3.71696400   -0.09668200
 H                  8.84315400   -2.26855800   -0.70816000
 C                 -2.70805800   -5.65244100   -0.88311100
 H                 -3.22215200   -6.13484900   -0.04892900
 H                 -3.28242700   -5.86407600   -1.79120800
 H                 -1.73061400   -6.12924000   -0.99917100
 C                  0.78737200    6.44310700   -2.67030000
 H                  1.18730000    7.44986200   -2.77721500
 H                  0.62612000    6.00877300   -3.66295700
 H                 -0.16666700    6.48547700   -2.13366100
 C                  2.98270400    4.16538000    3.00922500
 H                  3.95518000    4.09476800    3.49428600
 H                  3.12123600    4.40685900    1.95052100
 H                  2.39510300    4.95871000    3.48493000

86
7 cyclic dimer
 C                  2.00127800    0.72102900   -0.24063800
 N                  1.79338600   -0.62073400   -0.34423400
 H                  0.80608100   -0.90308300   -0.45306600
 C                 -2.00123000   -0.72103700   -0.24060100
 N                 -1.79331600    0.62070700   -0.34417600
 H                 -0.80601200    0.90301400   -0.45307100
 C                 -2.76330900    1.63389600   -0.51583700
 C                 -2.54138900    2.87842700    0.08088500
 C                 -3.90866900    1.45403600   -1.29639700
 C                 -3.45182600    3.91362000   -0.09525000
 H                 -1.64904700    3.03432800    0.67370700
 C                 -4.82285000    2.49138200   -1.44514200
 H                 -4.08171000    0.50727400   -1.79029100
 C                 -4.61601600    3.73861300   -0.84903300
 H                 -3.25100500    4.87397900    0.36777900
 H                 -5.70698900    2.33060600   -2.05345900
 C                  2.76338600   -1.63390300   -0.51591900
 C                  3.90879500   -1.45403000   -1.29639200
 C                  2.54141300   -2.87847600    0.08072800
 C                  4.82296800   -2.49139600   -1.44513100
 H                  4.08190300   -0.50725200   -1.79023000
 C                  3.45183400   -3.91367300   -0.09540200
 H                  1.64904200   -3.03438400    0.67350300
 C                  4.61608000   -3.73865000   -0.84911000
 H                  5.70715000   -2.33059900   -2.05337800
 H                  3.25096600   -4.87404900    0.36757500
 N                 -0.99438700   -1.50877300   -0.46936800
 N                  0.99443000    1.50874300   -0.46935500
 C                 -1.00046500   -2.87088000   -0.13459600
 C                 -0.58465500   -3.79780200   -1.10040500
 C                 -1.27919400   -3.32954200    1.16165800
 C                 -0.47577500   -5.14766600   -0.78660900
 H                 -0.33668000   -3.43603300   -2.09120500
 C                 -1.16153700   -4.68089300    1.47228000
 H                 -1.57891500   -2.61821500    1.92139900
 C                 -0.76320800   -5.59916400    0.50151800
 H                 -0.15314400   -5.84880700   -1.54808400
 H                 -1.37809700   -5.01711000    2.48029500
 H                 -0.67022500   -6.65033100    0.74758700
 C                  1.00045300    2.87086900   -0.13466800
 C                  0.58458500    3.79770500   -1.10053300
 C                  1.27916400    3.32961900    1.16155700
 C                  0.47562900    5.14758100   -0.78681700
 H                  0.33662600    3.43586000   -2.09130800
 C                  1.16142400    4.68098200    1.47209900
 H                  1.57894100    2.61835600    1.92133500
 C                  0.76303800    5.59917100    0.50128300
 H                  0.15295300    5.84865800   -1.54833200
 H                  1.37796900    5.01727300    2.48009200
 H                  0.66999000    6.65034700    0.74729000
 C                  3.35552400    1.19303900    0.16940700
 C                  3.98456300    2.23006200   -0.52222700
 C                  4.00352900    0.61968500    1.26550800
 C                  5.23964300    2.67705100   -0.12796200
 H                  3.48923300    2.68492500   -1.37073100
 C                  5.25080400    1.08372800    1.66581200
 H                  3.53117600   -0.19499400    1.80047600
 C                  5.89148600    2.11749700    0.97581400
 H                  5.71957600    3.47601500   -0.68308600
 H                  5.73917500    0.63011900    2.52173400
 C                 -3.35548200   -1.19303400    0.16942400
 C                 -3.98447000   -2.23010600   -0.52219800
 C                 -4.00358100   -0.61959100    1.26541200
 C                 -5.23957200   -2.67706800   -0.12799900
 H                 -3.48905400   -2.68502900   -1.37062100
 C                 -5.25089000   -1.08361400    1.66565900
 H                 -3.53128100    0.19512900    1.80036600
 C                 -5.89149800   -2.11744500    0.97570300
 H                 -5.71946900   -3.47606600   -0.68310500
 H                 -5.73933100   -0.62993300    2.52150300
 C                 -7.23416700   -2.63391400    1.42455700
 H                 -7.82853000   -2.98474700    0.57799000
 H                 -7.11544400   -3.47716700    2.11346300
 H                 -7.80357000   -1.86153000    1.94584300
 C                 -5.62350800    4.85070600   -0.99734900
 H                 -6.35675500    4.83003800   -0.18349700
 H                 -5.14023200    5.83032300   -0.97633100
 H                 -6.17522600    4.76479300   -1.93638300
 C                  5.62352800   -4.85078400   -0.99741800
 H                  6.35577000   -4.83118000   -0.18263700
 H                  5.14002900   -5.83033100   -0.97808000
 H                  6.17640700   -4.76394200   -1.93567900
 C                  7.23410200    2.63402300    1.42476400
 H                  7.82907700    2.98351800    0.57807200
 H                  7.11533300    3.47822300    2.11250400
 H                  7.80291000    1.86209500    1.94736500

86
7 open dimer
 C                  2.93473200   -0.96245600    0.42331000
 N                  1.89699900   -0.17987300   -0.04700800
 H                  0.95102100   -0.57706200   -0.03239900
 C                 -1.94176500   -0.26900800   -0.53205100
 N                 -3.09772400   -0.57220900   -1.22314500
 H                 -3.03006200   -1.39913100   -1.80207200
 C                 -4.41515800   -0.18392300   -0.88536900
 C                 -5.38645200   -0.16332900   -1.88919500
 C                 -4.78461600    0.14154100    0.42235000
 C                 -6.69938300    0.18317100   -1.58901100
 H                 -5.10672800   -0.41531600   -2.90632100
 C                 -6.09580200    0.50864800    0.70292100
 H                 -4.05028600    0.10756000    1.21605000
 C                 -7.07803300    0.53861200   -0.29142400
 H                 -7.43968100    0.18652700   -2.38203400
 H                 -6.36291600    0.76113900    1.72373600
 C                  1.94096100    1.21531600   -0.23769200
 C                  2.72202900    2.05156800    0.56244100
 C                  1.12477100    1.79057700   -1.21755400
 C                  2.68854100    3.43095800    0.37587700
 H                  3.34775000    1.62375700    1.33568900
 C                  1.08218100    3.16766200   -1.37660400
 H                  0.51033900    1.14582800   -1.83287400
 C                  1.86722500    4.01659800   -0.58913500
 H                  3.30367200    4.06322100    1.00814600
 H                  0.42238700    3.59253800   -2.12556700
 N                 -0.91387700   -1.05123200   -0.48805400
 N                  2.78375300   -2.00859700    1.15855200
 C                 -0.96042500   -2.37155900   -0.96962300
 C                  0.08152300   -2.81188400   -1.79616900
 C                 -1.93807700   -3.29325300   -0.56241500
 C                  0.13607300   -4.13571900   -2.21903200
 H                  0.85409200   -2.10748300   -2.07979400
 C                 -1.87437300   -4.61652100   -0.98484800
 H                 -2.71480700   -2.97732800    0.12322100
 C                 -0.84086900   -5.04534400   -1.81698500
 H                  0.95247300   -4.46061300   -2.85380600
 H                 -2.62721300   -5.32047800   -0.64810700
 C                  1.56202400   -2.30059800    1.77931400
 C                  0.94360200   -3.53699200    1.55478100
 C                  0.99377300   -1.42406000    2.71926200
 C                 -0.22423000   -3.87439000    2.22968800
 H                  1.38445300   -4.21656200    0.83641800
 C                 -0.16949700   -1.77165000    3.39706800
 H                  1.48536100   -0.47849800    2.91867800
 C                 -0.79139700   -2.99594500    3.15134900
 H                 -0.69560400   -4.82925900    2.02886000
 H                 -0.59060600   -1.08543000    4.12418600
 C                  4.31037300   -0.62674000   -0.03610900
 C                  5.40255300   -0.94042300    0.77712100
 C                  4.54739400   -0.04215400   -1.28351900
 C                  6.69771500   -0.66091800    0.35850000
 H                  5.21716000   -1.41440500    1.73273600
 C                  5.84586600    0.22506300   -1.70141700
 H                  3.71440800    0.19799800   -1.93124000
 C                  6.94256200   -0.06956300   -0.88556100
 H                  7.53359600   -0.90896300    1.00451400
 H                  6.01104100    0.66927000   -2.67746700
 C                 -1.81922800    1.07675700    0.07467800
 C                 -1.03180700    1.23843400    1.21818000
 C                 -2.38254700    2.20431000   -0.52711300
 C                 -0.79379000    2.50331300    1.73241500
 H                 -0.59545000    0.36353900    1.67996600
 C                 -2.13192500    3.46991000   -0.00932100
 H                 -2.99265200    2.09581300   -1.41484800
 C                 -1.32746700    3.64233500    1.12031800
 H                 -0.16093800    2.61362700    2.60625000
 H                 -2.55350800    4.34003400   -0.50101500
 C                 -8.49058200    0.96196500    0.02226500
 H                 -8.60024400    2.04955600   -0.04867300
 H                 -9.20382800    0.51440900   -0.67328100
 H                 -8.77677100    0.67071200    1.03555300
 C                 -1.01748900    5.01230800    1.66179300
 H                 -1.36444300    5.11764100    2.69405500
 H                  0.06192700    5.18823300    1.66016300
 H                 -1.49025500    5.79478800    1.06552600
 C                  1.82799300    5.51024100   -0.79111200
 H                  2.35538400    5.80205300   -1.70552100
 H                  0.79959300    5.87148300   -0.88089600
 H                  2.29913700    6.03657500    0.04192800
 C                  8.34589900    0.26379500   -1.32270200
 H                  8.63002800    1.26781200   -0.98894000
 H                  9.07054700   -0.43762400   -0.90306400
 H                  8.43946900    0.24203800   -2.41073700
 H                 -0.79166100   -6.07879500   -2.13866900
 H                 -1.69752700   -3.26575300    3.68120900

80
8 cyclic dimer
 C                  2.08834400    0.08557600    0.57201300
 N                  1.37757900    1.25709800    0.65508000
 H                  0.33502000    1.14962600    0.73684800
 C                 -2.08819400   -0.08539200    0.57207000
 N                 -1.37740200   -1.25689600    0.65517000
 H                 -0.33484600   -1.14941400    0.73693000
 C                 -1.90400300   -2.56867600    0.83092300
 C                 -1.24964200   -3.64358900    0.19182600
 C                 -3.02203500   -2.82763000    1.65426300
 C                 -1.70993000   -4.95754000    0.37155300
 H                 -0.38664200   -3.44689000   -0.43565800
 C                 -3.49012600   -4.14223200    1.81203100
 H                 -3.51314700   -2.01018700    2.17139300
 C                 -2.83784000   -5.21526100    1.17428000
 H                 -1.18859300   -5.77521200   -0.11963900
 H                 -4.35542800   -4.32861100    2.44331700
 C                  1.90419800    2.56888700    0.83069700
 C                  3.02228600    2.82790300    1.65394400
 C                  1.24980000    3.64375200    0.19155700
 C                  3.49039600    4.14251500    1.81157400
 H                  3.51342100    2.01050200    2.17111700
 C                  1.71011100    4.95771500    0.37114600
 H                  0.38675900    3.44700500   -0.43585400
 C                  2.83807600    5.21549500    1.17377700
 H                  4.35573800    4.32894200    2.44279000
 H                  1.18875000    5.77535100   -0.12008000
 N                 -1.43579700    1.04408700    0.76769000
 N                  1.43594000   -1.04386400    0.76783700
 C                 -1.96766600    2.32845600    0.46982100
 C                 -1.85152100    3.34342500    1.44409500
 C                 -2.48310500    2.66577400   -0.80176500
 C                 -2.25929900    4.65449600    1.15962000
 H                 -1.41872200    3.09195300    2.40798000
 C                 -2.88234300    3.98373200   -1.07908500
 H                 -2.55449600    1.89999600   -1.56897600
 C                 -2.78502700    5.00056900   -0.10517100
 H                 -2.15456000    5.42257500    1.92329700
 H                 -3.27161200    4.22516300   -2.06619500
 C                  1.96770400   -2.32826800    0.46994200
 C                  1.85160200   -3.34321200    1.44424500
 C                  2.48297800   -2.66563800   -0.80169800
 C                  2.25923200   -4.65432200    1.15973400
 H                  1.41893500   -3.09169500    2.40817800
 C                  2.88206800   -3.98363300   -1.07905200
 H                  2.55434600   -1.89987100   -1.56892300
 C                  2.78477300   -5.00045400   -0.10511700
 H                  2.15451700   -5.42238400    1.92343100
 H                  3.27120100   -4.22510800   -2.06620600
 C                  3.54390900    0.14998100    0.21846000
 C                  4.48418300   -0.61606800    0.93382000
 C                  3.98062100    0.95272000   -0.85346200
 C                  5.84582000   -0.57765800    0.59380800
 H                  4.15541000   -1.24576600    1.75420100
 C                  5.33727800    0.98958000   -1.21346100
 H                  3.26419700    1.55288800   -1.40553100
 C                  6.26453900    0.22498400   -0.48274200
 H                  6.56207000   -1.16834100    1.15489200
 H                  5.66226500    1.60946400   -2.04227000
 C                 -3.54382000   -0.14990900    0.21875200
 C                 -4.48406600    0.61593900    0.93436700
 C                 -3.98062400   -0.95258500   -0.85317800
 C                 -5.84575500    0.57740900    0.59458100
 H                 -4.15523400    1.24557100    1.75477300
 C                 -5.33733600   -0.98955500   -1.21295900
 H                 -3.26422600   -1.55261000   -1.40543700
 C                 -6.26456100   -0.22514900   -0.48199900
 H                 -6.56198000    1.16793900    1.15585800
 H                 -5.66239000   -1.60938100   -2.04178500
 H                 -3.19817200   -6.23212300    1.30562200
 H                  3.19842200    6.23236500    1.30501000
 C                  3.24095400   -6.41650500   -0.39962900
 H                  4.26441300   -6.58700600   -0.03567800
 H                  2.59449700   -7.15565100    0.08955500
 H                  3.23761400   -6.62246800   -1.47641300
 C                 -3.24136100    6.41658000   -0.39963600
 H                 -4.26464500    6.58711800   -0.03521200
 H                 -2.59467600    7.15579300    0.08914800
 H                 -3.23853700    6.62241200   -1.47644500
 I                  8.33480200    0.28374000   -1.01467600
 I                 -8.33490800   -0.28408300   -1.01359000

80 
8 open dimer
 C                  2.01072400   -1.06831000    0.66060800
 N                  0.98239600   -0.39393100   -0.00428800
 H                  0.06586800   -0.86591100   -0.13102400
 C                 -2.73071500   -0.85467000   -0.85524100
 N                 -3.82441500   -1.41285500   -1.51833600
 H                 -3.62667800   -2.26281200   -2.03912300
 C                 -5.20078800   -1.10253300   -1.34458400
 C                 -6.09550400   -1.41027400   -2.39213200
 C                 -5.69572200   -0.54416400   -0.14556700
 C                 -7.46899700   -1.15560900   -2.24464800
 H                 -5.71269600   -1.83556200   -3.31727600
 C                 -7.06726400   -0.27405200   -0.01598000
 H                 -5.01910500   -0.32836800    0.67399000
 C                 -7.96267500   -0.57757600   -1.05955600
 H                 -8.14915200   -1.39881200   -3.05686100
 H                 -7.43788000    0.16232100    0.90791200
 C                  0.96954600    0.99269800   -0.30719500
 C                  1.58824800    1.94315700    0.53403700
 C                  0.25366600    1.43375400   -1.44121900
 C                  1.48920900    3.31294500    0.23921000
 H                  2.13109300    1.60972300    1.41351500
 C                  0.14266400    2.80425000   -1.71770000
 H                 -0.22167000    0.69779100   -2.08260400
 C                  0.76041900    3.75363800   -0.88148400
 H                  1.96796300    4.03673400    0.89417600
 H                 -0.43037500    3.13140000   -2.58154700
 N                 -1.61022500   -1.50532300   -0.65239800
 N                  1.83571900   -2.08894200    1.46013300
 C                 -1.46632900   -2.90533100   -0.87835700
 C                 -0.24190200   -3.36018700   -1.41490000
 C                 -2.43139400   -3.86145300   -0.48262100
 C                  0.00035700   -4.73062300   -1.57277600
 H                  0.51276700   -2.62995500   -1.69150700
 C                 -2.17361300   -5.23159900   -0.63872900
 H                 -3.35193000   -3.53749900   -0.00585000
 C                 -0.95899900   -5.69301000   -1.18681000
 H                  0.95198900   -5.05881500   -1.98532300
 H                 -2.92046600   -5.95271800   -0.31393400
 C                  0.56863600   -2.48502200    1.95305400
 C                  0.23116400   -3.85620300    1.93424300
 C                 -0.32731200   -1.57770300    2.56505200
 C                 -0.99488800   -4.29323800    2.44939900
 H                  0.93499600   -4.55467100    1.49377000
 C                 -1.55158100   -2.02801600    3.08486200
 H                 -0.04722300   -0.53046000    2.64698500
 C                 -1.91852100   -3.38780200    3.01657500
 H                 -1.24591800   -5.35069400    2.39896900
 H                 -2.22874600   -1.31566600    3.55334200
 C                  3.41960800   -0.67098500    0.35940200
 C                  4.42250800   -0.92358600    1.31725100
 C                  3.78048400   -0.08995800   -0.87422400
 C                  5.76193400   -0.58896100    1.06259300
 H                  4.13711100   -1.39671300    2.25108200
 C                  5.11752000    0.24339300   -1.14524500
 H                  3.02383900    0.10038600   -1.62711100
 C                  6.10085100   -0.00244100   -0.17060500
 H                  6.52430000   -0.78356500    1.80973600
 H                  5.38331900    0.68824800   -2.09836900
 C                 -2.79285500    0.57890400   -0.47028800
 C                 -2.12260100    1.00856300    0.68988800
 C                 -3.43806200    1.52753700   -1.28975900
 C                 -2.07676800    2.36851900    1.02848000
 H                 -1.62470700    0.27303300    1.30895400
 C                 -3.39303900    2.89151400   -0.96553100
 H                 -3.95756700    1.20791300   -2.18725600
 C                 -2.70649000    3.30445100    0.19149900
 H                 -1.53391200    2.69037600    1.91010100
 H                 -3.87754500    3.61867700   -1.60832800
 C                 -3.26358200   -3.86917000    3.52296400
 H                 -3.91672000   -4.16812600    2.68943300
 H                 -3.15866200   -4.74302800    4.17912700
 H                 -3.78434900   -3.08630700    4.08634800
 C                 -0.67159000   -7.17457100   -1.32692700
 H                 -0.30137400   -7.41791600   -2.33108900
 H                  0.09784300   -7.49697400   -0.61133500
 H                 -1.56876800   -7.77611300   -1.14294000
 I                  8.13756700    0.52116200   -0.56914000
 I                 -2.59305500    5.38377300    0.66193600
 H                  0.66652300    4.81467200   -1.09266000
 H                 -9.02370400   -0.37239200   -0.94953000

80
9 cyclic dimer
 C                 -0.81047100   -1.96618400   -0.20339400
 N                 -1.66200100   -0.90826000   -0.28247200
 H                 -1.20522600    0.01169200   -0.39333200
 C                  0.81041800    1.96609900   -0.20350400
 N                  1.66193900    0.90817400   -0.28257500
 H                  1.20518100   -0.01179200   -0.39342700
 C                  3.06831600    0.93595100   -0.42529100
 C                  3.82138100   -0.05661900    0.20832400
 C                  3.72645000    1.88375100   -1.21326900
 C                  5.20261100   -0.09293400    0.05938300
 H                  3.31885000   -0.80418500    0.80902600
 C                  5.11151100    1.84995500   -1.33480300
 H                  3.15714600    2.64155800   -1.73485600
 C                  5.87679600    0.86542300   -0.70322700
 H                  5.76455500   -0.88024900    0.55061100
 H                  5.60426400    2.59601900   -1.94959500
 C                 -3.06837000   -0.93598100   -0.42527400
 C                 -3.72652500   -1.88375000   -1.21327400
 C                 -3.82140800    0.05666400    0.20825800
 C                 -5.11157800   -1.84986600   -1.33488300
 H                 -3.15725200   -2.64160000   -1.73482900
 C                 -5.20262700    0.09306300    0.05924500
 H                 -3.31886000    0.80421900    0.80896000
 C                 -5.87683600   -0.86527300   -0.70337000
 H                 -5.60434400   -2.59591000   -1.94969000
 H                 -5.76454500    0.88043100    0.55041800
 N                 -0.44858500    1.74652300   -0.43568000
 N                  0.44851700   -1.74659800   -0.43562600
 C                 -1.45683300    2.67368800   -0.13081500
 C                 -2.43271700    2.93656100   -1.10203900
 C                 -1.60806100    3.24328800    1.14212900
 C                 -3.51689300    3.76193400   -0.82574300
 H                 -2.33566000    2.46994300   -2.07455700
 C                 -2.69316600    4.06567200    1.43240500
 H                 -0.87575300    3.03111900    1.91057100
 C                 -3.62777700    4.31273600    0.44065500
 H                 -4.27497500    3.96647300   -1.57103400
 H                 -2.81975100    4.50614400    2.41342100
 C                  1.45678500   -2.67373200   -0.13074400
 C                  2.43267400   -2.93660500   -1.10196300
 C                  1.60802200   -3.24330400    1.14221100
 C                  3.51687500   -3.76193800   -0.82564600
 H                  2.33560500   -2.47001200   -2.07449300
 C                  2.69315200   -4.06564600    1.43250900
 H                  0.87570400   -3.03114000    1.91064600
 C                  3.62777500   -4.31270200    0.44076600
 H                  4.27496400   -3.96647000   -1.57093000
 H                  2.81974900   -4.50609300    2.41353500
 C                 -1.37062500   -3.29425100    0.18646200
 C                 -1.04343600   -4.43766500   -0.54599400
 C                 -2.20256600   -3.40587100    1.30347300
 C                 -1.54845300   -5.67779800   -0.16965400
 H                 -0.39243400   -4.35237000   -1.40685600
 C                 -2.69330100   -4.64905400    1.68871600
 H                 -2.46562100   -2.51786600    1.86485900
 C                 -2.37091800   -5.78673200    0.95059500
 H                 -1.29590500   -6.55954100   -0.74669600
 H                 -3.33237700   -4.72919300    2.56022800
 H                 -2.75897500   -6.75426700    1.24706500
 C                  1.37064000    3.29416800    0.18624500
 C                  1.04346400    4.43755300   -0.54626400
 C                  2.20267300    3.40581300    1.30318400
 C                  1.54855400    5.67768600   -0.17002400
 H                  0.39240700    4.35223600   -1.40708100
 C                  2.69348300    4.64899800    1.68832700
 H                  2.46573600    2.51782600    1.86459600
 C                  2.37109200    5.78664900    0.95016900
 H                  1.29600800    6.55940700   -0.74710000
 H                  3.33262300    4.72915800    2.55979000
 H                  2.75920800    6.75418500    1.24656000
 F                 -4.69382000    5.11012500    0.72256300
 F                  4.69384300   -5.11005000    0.72269600
 C                  7.37962400    0.84896400   -0.82371500
 H                  7.84563300    1.42364800   -0.01577000
 H                  7.77166200   -0.16915400   -0.76830000
 H                  7.70759700    1.28835100   -1.76856000
 C                 -7.37965600   -0.84872100   -0.82394000
 H                 -7.84574400   -1.42340800   -0.01604200
 H                 -7.77163600    0.16941800   -0.76851000
 H                 -7.70760300   -1.28805400   -1.76881900

80
9 open dimer
 C                  3.24563600   -0.73054500    0.24996500
 N                  2.21691600    0.09252700   -0.16413800
 H                  1.26122100   -0.27546100   -0.13840700
 C                 -1.68717700    0.29311200   -0.50928700
 N                 -2.87900300    0.05100400   -1.16238300
 H                 -2.86561500   -0.76522200   -1.75984200
 C                 -4.16875700    0.46886100   -0.75300100
 C                 -5.17593000    0.57690700   -1.71441900
 C                 -4.47327200    0.73801000    0.58334800
 C                 -6.46204200    0.95334300   -1.34302300
 H                 -4.94548700    0.36899500   -2.75357600
 C                 -5.75757600    1.13638200    0.93653300
 H                 -3.71036900    0.63505400    1.34374300
 C                 -6.77575400    1.25293900   -0.01417600
 H                 -7.23248200    1.02431400   -2.10339800
 H                 -5.97505500    1.34347000    1.97897700
 C                  2.27727100    1.50152100   -0.24479800
 C                  3.05644100    2.26405900    0.62604700
 C                  1.48254600    2.15725300   -1.19057700
 C                  3.03866500    3.65397000    0.54531300
 H                  3.67214000    1.77217200    1.36857800
 C                  1.45610000    3.54260300   -1.24548600
 H                  0.87350200    1.56711500   -1.86362900
 C                  2.23324400    4.31968100   -0.37968100
 H                  3.65214900    4.22955000    1.23064900
 H                  0.81456300    4.03112500   -1.97106200
 N                 -0.69477400   -0.53531400   -0.50879300
 N                  3.09465600   -1.84408500    0.88051900
 C                 -0.83753700   -1.85034300   -0.99220000
 C                  0.13847400   -2.34978100   -1.86444300
 C                 -1.85009400   -2.71475600   -0.54591100
 C                  0.09880300   -3.66956200   -2.30143200
 H                  0.94021200   -1.69536100   -2.18318500
 C                 -1.89584500   -4.03686900   -0.97346500
 H                 -2.57945300   -2.36195000    0.17243800
 C                 -0.92038800   -4.48962900   -1.84680800
 H                  0.85128600   -4.06494400   -2.97167600
 H                 -2.66020700   -4.71630800   -0.61835800
 C                  1.86135700   -2.23146600    1.42116500
 C                  1.37830100   -3.51955100    1.14987000
 C                  1.14354800   -1.42285900    2.31622400
 C                  0.19615700   -3.97637300    1.71911000
 H                  1.94242600   -4.15312300    0.47779600
 C                 -0.04099900   -1.87057400    2.89312000
 H                  1.52815000   -0.44163000    2.56687200
 C                 -0.49954500   -3.13663800    2.57209900
 H                 -0.19088600   -4.96232400    1.49836400
 H                 -0.60188600   -1.25350000    3.58427100
 C                  4.63022000   -0.35273400   -0.15296200
 C                  5.70244100   -0.71652300    0.66679700
 C                  4.88404500    0.32097200   -1.35208800
 C                  7.00644300   -0.39864200    0.30171900
 H                  5.49442100   -1.25516800    1.58244700
 C                  6.18940300    0.62785900   -1.72225200
 H                  4.06033100    0.60127400   -1.99530500
 C                  7.25352900    0.27562000   -0.89360100
 H                  7.83064600   -0.67899800    0.94750300
 H                  6.37613200    1.14359100   -2.65707300
 C                 -1.49954000    1.62336300    0.11937000
 C                 -0.67608100    1.73738800    1.24221600
 C                 -2.07293500    2.77298300   -0.43361300
 C                 -0.42330500    2.98299300    1.80354800
 H                 -0.23124000    0.84193500    1.65299000
 C                 -1.81443900    4.01876700    0.12630600
 H                 -2.70555700    2.69219000   -1.30800500
 C                 -0.99037800    4.12629800    1.24551200
 H                  0.22997100    3.06416000    2.66356200
 H                 -2.24985100    4.90753300   -0.31530200
 C                 -8.15855000    1.70737700    0.37817700
 H                 -8.23459300    2.79982800    0.35404800
 H                 -8.91552600    1.31081800   -0.30184400
 H                 -8.40994100    1.38484200    1.39106600
 C                  2.16944100    5.82439200   -0.43105500
 H                  2.31792100    6.19650600   -1.44876400
 H                  1.19201500    6.18594600   -0.09348600
 H                  2.93103200    6.27708700    0.20691300
 H                 -0.78552000    5.09911900    1.67702500
 H                  8.26966400    0.52255400   -1.17922200
 F                 -1.67366700   -3.57019400    3.11346800
 F                 -0.95746500   -5.78346600   -2.25841300

94
10 cyclic dimer
 C                 -0.17643200    2.11887400   -0.45349200
 N                  1.05655300    1.55852500   -0.48325700
 H                  1.06044200    0.54523500   -0.67235400
 C                  0.17643800   -2.11870200   -0.45357600
 N                 -1.05657800   -1.55841300   -0.48340400
 H                 -1.06050600   -0.54512400   -0.67242400
 C                 -2.31995700   -2.20390000   -0.48295900
 C                 -3.35527100   -1.63488800    0.25401300
 C                 -2.58072600   -3.34744300   -1.24680400
 C                 -4.63862100   -2.17546200    0.22938800
 H                 -3.16493300   -0.74650000    0.84213100
 C                 -3.84811700   -3.90762900   -1.25718900
 H                 -1.79084000   -3.79340800   -1.83718500
 C                 -4.88914600   -3.32159800   -0.52698900
 H                 -5.42224200   -1.68865300    0.79189100
 H                 -4.06045300   -4.79148100   -1.84574200
 C                  2.31994900    2.20399100   -0.48284900
 C                  2.58071200    3.34746200   -1.24680500
 C                  3.35526800    1.63502500    0.25414500
 C                  3.84810700    3.90763100   -1.25728900
 H                  1.79079900    3.79337700   -1.83719000
 C                  4.63863000    2.17556800    0.22941500
 H                  3.16491800    0.74669400    0.84234700
 C                  4.88915600    3.32163300   -0.52708000
 H                  4.06043400    4.79143100   -1.84592100
 H                  5.42228600    1.68881000    0.79191100
 N                  1.18008200   -1.36188200   -0.79982700
 N                 -1.18007600    1.36211100   -0.79984900
 C                  2.51318700   -1.62926400   -0.50909400
 C                  3.47321800   -1.30023800   -1.48138100
 C                  2.96228500   -2.04186200    0.75878400
 C                  4.82696100   -1.35521900   -1.19523800
 H                  3.12889800   -0.96522600   -2.45189600
 C                  4.31852700   -2.09037500    1.04749100
 H                  2.23935900   -2.29192700    1.52431900
 C                  5.25806100   -1.74111000    0.07572200
 H                  5.55108600   -1.08038500   -1.95161300
 H                  4.64894300   -2.39086000    2.03401800
 C                 -2.51319700    1.62938500   -0.50921900
 C                 -3.47315000    1.30046900   -1.48159400
 C                 -2.96240000    2.04177600    0.75872000
 C                 -4.82692700    1.35529400   -1.19549900
 H                 -3.12878400    0.96564000   -2.45215600
 C                 -4.31863800    2.09013300    1.04736600
 H                 -2.23950000    2.29178200    1.52430100
 C                 -5.25811500    1.74093300    0.07548200
 H                 -5.55098600    1.08052500   -1.95195500
 H                 -4.64913800    2.39045000    2.03392200
 C                 -0.30963300    3.53688200   -0.02165000
 C                 -1.11755400    4.41639400   -0.74511400
 C                  0.34288800    4.00086200    1.12370100
 C                 -1.26359500    5.73550000   -0.33316200
 H                 -1.62789800    4.06559300   -1.63354400
 C                  0.17757600    5.31593400    1.53965500
 H                  0.98251200    3.33180700    1.68563100
 C                 -0.62548500    6.20629800    0.81874100
 H                 -1.88456500    6.40969800   -0.91303200
 H                  0.68724300    5.66044500    2.43304900
 C                  0.30964500   -3.53672100   -0.02176000
 C                  1.11753300   -4.41624400   -0.74525400
 C                 -0.34284700   -4.00068200    1.12360600
 C                  1.26354600   -5.73535100   -0.33332200
 H                  1.62786800   -4.06543900   -1.63368900
 C                 -0.17755700   -5.31577000    1.53954700
 H                 -0.98244200   -3.33161100    1.68554900
 C                  0.62545300   -6.20614300    0.81860300
 H                  1.88448000   -6.40956200   -0.91321700
 H                 -0.68720700   -5.66028000    2.43294800
 C                 -0.81790400    7.62568800    1.28574200
 H                 -1.02946000    8.29447500    0.44897700
 H                 -1.66063100    7.69346200    1.98203000
 H                  0.06780500    7.99669700    1.80581300
 C                  0.81789900   -7.62554900    1.28554400
 H                  1.02717700   -8.29468800    0.44847900
 H                  1.66211700   -7.69374100    1.97998400
 H                 -0.06692600   -7.99582100    1.80762500
 C                 -6.70990900    1.68174400    0.42084900
 C                  6.70989500   -1.68210600    0.42097000
 F                 -7.07682500    0.44435600    0.88243600
 F                 -7.51094600    1.93024400   -0.64086600
 F                 -7.05383800    2.55531600    1.39476400
 F                  7.51076500   -1.93290100   -0.64034300
 F                  7.07750200   -0.44408300    0.88031800
 F                  7.05338800   -2.55413000    1.39639800
 C                 -7.19904500   -3.34552300    0.07548400
 H                 -7.02674300   -3.34920200    1.15704200
 H                 -7.38279300   -2.31901600   -0.25685100
 H                 -8.06420100   -3.96417300   -0.15540300
 C                  7.19917200    3.34547900    0.07513600
 H                  7.02706800    3.34932100    1.15672500
 H                  7.38272400    2.31891200   -0.25711300
 H                  8.06433100    3.96402200   -0.15601100
 O                 -6.10607000   -3.92982200   -0.62278200
 O                  6.10609500    3.92982900   -0.62298100

94
10 open dimer
 C                 -3.29818100    1.04377200    0.44278400
 N                 -2.46416100    0.09317600   -0.10545300
 H                 -1.45756700    0.28059000   -0.11225000
 C                  1.32206400   -0.80608300   -0.71909200
 N                  2.50496300   -0.75821500   -1.42345500
 H                  2.63781900    0.09026000   -1.95807800
 C                  3.70481700   -1.42572500   -1.04777700
 C                  4.58081700   -1.86340000   -2.03540100
 C                  4.03844800   -1.62229800    0.29732800
 C                  5.77963700   -2.49279300   -1.69991800
 H                  4.32362300   -1.71791900   -3.07848200
 C                  5.21352500   -2.26934500    0.63845200
 H                  3.37591700   -1.26443200    1.07514800
 C                  6.09482200   -2.70828000   -0.35659900
 H                  6.44341400   -2.81602000   -2.48939000
 H                  5.47997200   -2.42878500    1.67561900
 C                 -2.77743400   -1.27681400   -0.27576500
 C                 -3.60571300   -1.96757000    0.61591700
 C                 -2.17208600   -1.98154600   -1.31324900
 C                 -3.81416900   -3.33001200    0.47033500
 H                 -4.08003800   -1.43615800    1.43130500
 C                 -2.35684600   -3.35418200   -1.45227400
 H                 -1.52258400   -1.45278900   -1.99900000
 C                 -3.17746200   -4.03557000   -0.55421500
 H                 -4.44937000   -3.87246400    1.15971500
 H                 -1.84305500   -3.87479400   -2.24738700
 N                  0.49801900    0.19084900   -0.63641700
 N                 -2.89444000    2.05038700    1.14370300
 C                  0.85906500    1.48014000   -1.05060000
 C                 -0.05853200    2.21652300   -1.81252100
 C                  2.04505500    2.10821700   -0.62962300
 C                  0.19987100    3.53714900   -2.15295100
 H                 -0.98674800    1.74552800   -2.11104000
 C                  2.30057100    3.42804200   -0.96723700
 H                  2.73766000    1.57547800    0.00841900
 C                  1.37817500    4.14923000   -1.72763800
 H                 -0.52282900    4.09790500   -2.73144000
 H                  3.20452000    3.90780400   -0.61309500
 C                 -1.59406400    2.12188900    1.63747800
 C                 -0.82152500    3.26597800    1.39336300
 C                 -1.06091900    1.11631100    2.46678100
 C                  0.46379700    3.37652800    1.90397300
 H                 -1.24003000    4.05430000    0.78155600
 C                  0.22090400    1.22687600    2.97716300
 H                 -1.66964900    0.25158200    2.70190000
 C                  0.99785200    2.35060800    2.68240300
 H                  1.05662400    4.25387300    1.68470200
 H                  0.62362600    0.44062700    3.60500800
 C                 -4.74848100    0.95404300    0.12764100
 C                 -5.68133600    1.44602700    1.04469100
 C                 -5.20824100    0.41917100   -1.07936600
 C                 -7.04118600    1.38933800    0.76616600
 H                 -5.32221200    1.87366700    1.97221900
 C                 -6.56930100    0.37651600   -1.35699100
 H                 -4.50048700    0.03668800   -1.80297200
 C                 -7.50951300    0.85548300   -0.43936700
 H                 -7.75197400    1.76566100    1.49444300
 H                 -6.90803200   -0.03869200   -2.30028000
 C                  0.92539500   -2.10296600   -0.12528300
 C                  0.12543600   -2.11608900    1.02084900
 C                  1.26607900   -3.31823800   -0.72504100
 C                 -0.33520300   -3.31371600    1.54463300
 H                 -0.13727800   -1.17473900    1.48195100
 C                  0.79463500   -4.51479500   -0.19772300
 H                  1.88510900   -3.32783500   -1.61262400
 C                 -0.01894800   -4.53467400    0.93892200
 H                 -0.96876400   -3.30372800    2.42439200
 H                  1.05798000   -5.44971700   -0.68102000
 C                  1.68214300    5.56370700   -2.11476800
 C                 -0.57448000   -5.82391700    1.48261100
 H                 -0.46441300   -5.87531900    2.56879800
 H                 -1.64245400   -5.90419300    1.25646000
 H                 -0.07095400   -6.69002000    1.04863000
 C                  2.41074100    2.39778400    3.16111800
 C                 -8.98324800    0.82614100   -0.75239400
 H                 -9.57997600    0.70300300    0.15413400
 H                 -9.29806700    1.76176000   -1.22719600
 H                 -9.22888600    0.01172100   -1.43723800
 F                  2.33619500    6.23279400   -1.13493800
 F                  2.47742500    5.63368700   -3.21704800
 F                  0.56693700    6.27228200   -2.40351800
 F                  3.19463400    1.47120400    2.52047600
 F                  2.52926300    2.11656200    4.48233400
 F                  3.00096400    3.59409800    2.95392800
 O                  7.22808500   -3.32527100    0.08194300
 O                 -3.40018000   -5.38656300   -0.58285000
 C                  8.16848300   -3.77054800   -0.88502500
 H                  8.98600900   -4.21682300   -0.32218500
 H                  7.73068400   -4.52365900   -1.54911500
 H                  8.55105700   -2.93564500   -1.48187200
 C                 -2.77552800   -6.14042700   -1.61130600
 H                 -3.07309100   -7.17463100   -1.44721700
 H                 -3.11311100   -5.81793000   -2.60217000
 H                 -1.68472600   -6.06141900   -1.55575800

92
11 cyclic dimer
 C                  0.61778400   -2.03691600   -0.43898700
 N                 -0.71068500   -1.76379900   -0.48814000
 H                 -0.93652900   -0.77166000   -0.65313700
 C                 -0.61775100    2.03686700   -0.43924900
 N                  0.71072100    1.76374900   -0.48830800
 H                  0.93657300    0.77159000   -0.65316500
 C                  1.79001700    2.67988700   -0.54374800
 C                  2.96578300    2.36609400    0.14202300
 C                  1.73839000    3.85183700   -1.30145000
 C                  4.06851100    3.20872100    0.06852400
 H                  3.01730600    1.45437700    0.72328500
 C                  2.84041200    4.69916400   -1.34759100
 H                  0.84306900    4.09599100   -1.85805100
 C                  4.02428400    4.39614000   -0.66803400
 H                  4.97723400    2.93371400    0.59298400
 H                  2.78318700    5.60560700   -1.94122800
 C                 -1.78997600   -2.67994600   -0.54353000
 C                 -1.73830100   -3.85199500   -1.30107700
 C                 -2.96578500   -2.36606600    0.14212800
 C                 -2.84032000   -4.69932700   -1.34717900
 H                 -0.84294400   -4.09622200   -1.85758800
 C                 -4.06850800   -3.20870200    0.06866700
 H                 -3.01734300   -1.45427500    0.72327100
 C                 -4.02423600   -4.39621400   -0.66773600
 H                 -2.78305800   -5.60584600   -1.94069500
 H                 -4.97726400   -2.93362900    0.59303700
 N                 -1.43667900    1.07543600   -0.75641800
 N                  1.43673500   -1.07553000   -0.75622200
 C                 -2.79591300    1.07138300   -0.45257000
 C                 -3.68751400    0.59602300   -1.42772100
 C                 -3.29725300    1.36069300    0.82867500
 C                 -5.02806900    0.40484900   -1.13473900
 H                 -3.29790000    0.35215900   -2.40826700
 C                 -4.63823100    1.16249400    1.12425500
 H                 -2.62219500    1.71674200    1.59605400
 C                 -5.50992000    0.68071900    0.14616000
 H                 -5.69939300    0.02607900   -1.89482600
 H                 -5.00839800    1.37558100    2.11931500
 C                  2.79594800   -1.07144500   -0.45229400
 C                  3.68760800   -0.59618000   -1.42743800
 C                  3.29720900   -1.36063100    0.82901000
 C                  5.02814400   -0.40496800   -1.13438900
 H                  3.29805500   -0.35241500   -2.40803200
 C                  4.63816800   -1.16239500    1.12465400
 H                  2.62210500   -1.71661200    1.59637900
 C                  5.50991500   -0.68070700    0.14656800
 H                  5.69951300   -0.02626900   -1.89447100
 H                  5.00827400   -1.37538400    2.11975800
 C                  1.05321200   -3.39258800   -0.00386100
 C                  2.04579900   -4.07336100   -0.71173700
 C                  0.50117300   -3.98784100    1.13318100
 C                  2.47209100   -5.32748500   -0.29222700
 H                  2.48033100   -3.62002200   -1.59399500
 C                  0.94550900   -5.23393600    1.55737700
 H                 -0.27862100   -3.47520600    1.68262000
 C                  1.93589600   -5.92610500    0.85249100
 H                  3.23549600   -5.84864700   -0.85971300
 H                  0.51088900   -5.68100900    2.44496400
 C                 -1.05321200    3.39259200   -0.00431700
 C                 -2.04571600    4.07329900   -0.71237000
 C                 -0.50128900    3.98796000    1.13272200
 C                 -2.47204200    5.32747100   -0.29303900
 H                 -2.48015700    3.61987200   -1.59462800
 C                 -0.94566100    5.23410300    1.55674000
 H                  0.27844000    3.47537700    1.68230100
 C                 -1.93596700    5.92620700    0.85167500
 H                 -3.23538200    5.84858000   -0.86066100
 H                 -0.51113400    5.68126600    2.44432800
 C                  5.20893300    5.32757900   -0.71194900
 H                  5.16755900    6.05447400    0.10659000
 H                  6.14823400    4.77896900   -0.61417500
 H                  5.23827700    5.89017700   -1.64788300
 C                 -5.20888000   -5.32766100   -0.71160700
 H                 -5.16752500   -6.05449200    0.10699000
 H                 -6.14818500   -4.77904700   -0.61390000
 H                 -5.23820000   -5.89033300   -1.64749700
 C                  2.43088900   -7.26708400    1.32849800
 H                  2.76644000   -7.88629800    0.49396500
 H                  3.27979300   -7.14681200    2.01002300
 H                  1.65185900   -7.81042800    1.86730600
 C                 -2.43100300    7.26723900    1.32748900
 H                 -2.76646100    7.88636700    0.49285600
 H                 -3.27997900    7.14704300    2.00893700
 H                 -1.65202600    7.81063300    1.86632300
 C                  6.93028300   -0.37138900    0.49467400
 C                 -6.93031500    0.37144900    0.49420000
 F                  7.07968700    0.91065100    0.94285100
 F                  7.76474700   -0.49591100   -0.56365500
 F                  7.41171600   -1.16811800    1.47760700
 F                 -7.76471500    0.49593300   -0.56418500
 F                 -7.07977300   -0.91056500    0.94243300
 F                 -7.41178900    1.16823800    1.47706200

92
11 open dimer
 C                  3.04770400   -1.14827800    0.46907400
 N(Iso=15)          2.33503300   -0.11591000   -0.10449600
 H                  1.31371100   -0.19212800   -0.14029600
 C                 -1.31583000    1.11399000   -0.80487100
 N                 -2.48397900    1.18083100   -1.53174400
 H                 -2.69852500    0.34650900   -2.06195700
 C                 -3.60107900    2.00344900   -1.22808900
 C                 -4.43083000    2.42925800   -2.26693000
 C                 -3.90882600    2.36280400    0.08435600
 C                 -5.54841700    3.20893700   -1.99222900
 H                 -4.19330800    2.15057200   -3.28761100
 C                 -5.01653600    3.16328600    0.34247400
 H                 -3.29043600    2.01132000    0.90025900
 C                 -5.85570100    3.60154100   -0.68523000
 H                 -6.18717300    3.52570600   -2.80990400
 H                 -5.24228000    3.43407800    1.36815000
 C                  2.82009600    1.18862700   -0.34617800
 C                  3.76243800    1.79704200    0.48425900
 C                  2.28452600    1.91984600   -1.41053800
 C                  4.16520400    3.10730900    0.24172600
 H                  4.17527400    1.24948200    1.32212900
 C                  2.67618100    3.23291800   -1.62647500
 H                  1.54267500    1.45457400   -2.04709200
 C                  3.62881000    3.85173700   -0.81050100
 H                  4.90006900    3.56260700    0.89765200
 H                  2.22909400    3.79018200   -2.44258000
 N                 -0.61866700    0.03012000   -0.67087100
 N                  2.52717600   -2.07718400    1.19853300
 C                 -1.12455000   -1.22235700   -1.04469400
 C                 -0.29169400   -2.08872300   -1.76551000
 C                 -2.38042100   -1.68970000   -0.61828600
 C                 -0.69981100   -3.38213600   -2.06097900
 H                  0.68836000   -1.74091700   -2.06738800
 C                 -2.78521200   -2.98280500   -0.91033800
 H                 -3.01158700   -1.05468900   -0.01076600
 C                 -1.94594900   -3.83547200   -1.63015900
 H                 -0.04223700   -4.04518900   -2.60814100
 H                 -3.74297500   -3.33989800   -0.55267500
 C                  1.23012300   -1.98096600    1.69668200
 C                  0.32942900   -3.03488200    1.48787100
 C                  0.82223700   -0.89768700    2.49795200
 C                 -0.95781500   -2.98015200    2.00213100
 H                  0.65121500   -3.88421800    0.89975300
 C                 -0.46134400   -0.84431300    3.01374800
 H                  1.52867500   -0.10356000    2.70713700
 C                 -1.36527800   -1.87731700    2.75174500
 H                 -1.64935600   -3.78892700    1.80954700
 H                 -0.76676300   -0.00023200    3.62089600
 C                  4.49566100   -1.25303200    0.14577700
 C                  5.36779500   -1.82309300    1.07879200
 C                  5.00577500   -0.83723200   -1.08607500
 C                  6.71905000   -1.95518700    0.79052300
 H                  4.96599300   -2.16479000    2.02429900
 C                  6.35867700   -0.98469700   -1.37383700
 H                  4.34481500   -0.40220300   -1.82423500
 C                  7.23946600   -1.53698600   -0.44063500
 H                  7.38261300   -2.39371600    1.52882400
 H                  6.73599600   -0.66478900   -2.33914200
 C                 -0.76946800    2.37476900   -0.25488900
 C                 -0.00183300    2.33488200    0.91232700
 C                 -0.92386300    3.59172900   -0.92308600
 C                  0.61135500    3.48177400    1.39013700
 H                  0.11914500    1.39029300    1.42281200
 C                 -0.29727300    4.73583300   -0.44321100
 H                 -1.51134300    3.63939700   -1.83088100
 C                  0.48436000    4.70030200    0.71479600
 H                  1.22075100    3.42876900    2.28553100
 H                 -0.40523200    5.66938700   -0.98475500
 C                 -2.77459500   -1.74541900    3.22530100
 F                 -2.85993900   -1.33987400    4.51615400
 F                 -3.47854000   -2.89278600    3.11982800
 F                 -3.46768800   -0.80765900    2.50198500
 C                 -2.40971000   -5.21887900   -1.96876200
 F                 -3.19504200   -5.23842900   -3.08007400
 F                 -1.38205400   -6.06352800   -2.21289300
 F                 -3.14879800   -5.76764600   -0.97483700
 C                  1.18522900    5.92972800    1.22725400
 H                  0.78955100    6.23050800    2.20215600
 H                  2.25425500    5.73861300    1.35350700
 H                  1.06786000    6.77195000    0.54328700
 C                  8.70917300   -1.68072800   -0.74104300
 H                  9.31016300   -1.06372400   -0.06585000
 H                  9.03840400   -2.71590700   -0.61290600
 H                  8.93758400   -1.37771900   -1.76432900
 C                  4.06021800    5.27211000   -1.07216000
 H                  4.70906400    5.33414500   -1.95202900
 H                  3.19861400    5.91918700   -1.25805100
 H                  4.61466700    5.68216500   -0.22544200
 C                 -7.04470800    4.48330900   -0.40036000
 H                 -6.80869200    5.53503400   -0.59431600
 H                 -7.89682700    4.21848700   -1.03086900
 H                 -7.35680900    4.40312000    0.64269900

86
12 cyclic dimer
 C                  1.07337200   -1.84041700   -0.47322600
 N                 -0.28304100   -1.88836100   -0.53669400
 H                 -0.73621900   -0.97488700   -0.68800100
 C                 -1.07337100    1.84046500   -0.47315900
 N                  0.28304100    1.88841700   -0.53661300
 H                  0.73623000    0.97494600   -0.68791800
 C                  1.11189200    3.03282000   -0.62216600
 C                  2.34344900    3.00962500    0.03951900
 C                  0.75794400    4.15295300   -1.37988200
 C                  3.21117700    4.09217100   -0.05678800
 H                  2.61783100    2.14038800    0.62313200
 C                  1.62070300    5.24228200   -1.45208600
 H                 -0.18409200    4.16833200   -1.91162200
 C                  2.85032200    5.21760500   -0.79578300
 H                  4.16811000    4.05277900    0.45025800
 H                  1.33544700    6.10781600   -2.03890100
 C                 -1.11191300   -3.03274900   -0.62223800
 C                 -0.75797600   -4.15292100   -1.37990100
 C                 -2.34349700   -3.00948600    0.03939600
 C                 -1.62076700   -5.24222400   -1.45209400
 H                  0.18407700   -4.16835000   -1.91161000
 C                 -3.21125700   -4.09200700   -0.05690200
 H                 -2.61787600   -2.14021100    0.62295700
 C                 -2.85040900   -5.21748400   -0.79583600
 H                 -1.33551900   -6.10778800   -2.03886800
 H                 -4.16820600   -4.05256600    0.45011000
 N                 -1.64588900    0.71096100   -0.77228400
 N                  1.64590600   -0.71091800   -0.77230000
 C                 -2.96824300    0.40112300   -0.45779800
 C                 -3.74671700   -0.24271600   -1.43234400
 C                 -3.50297800    0.55723700    0.83244000
 C                 -5.01235900   -0.71982600   -1.13093500
 H                 -3.32599200   -0.38324900   -2.42027000
 C                 -4.76708500    0.07290000    1.13655200
 H                 -2.91032900    1.04035200    1.59849200
 C                 -5.52722500   -0.56950800    0.15788400
 H                 -5.59663100   -1.22235100   -1.89115900
 H                 -5.16297300    0.18867100    2.13772300
 C                  2.96827000   -0.40113900   -0.45780100
 C                  3.74678000    0.24270700   -1.43231500
 C                  3.50299100   -0.55735200    0.83242800
 C                  5.01242600    0.71977700   -1.13086400
 H                  3.32607300    0.38329000   -2.42024100
 C                  4.76710600   -0.07305700    1.13658100
 H                  2.91032800   -1.04051000    1.59844300
 C                  5.52726600    0.56939500    0.15795800
 H                  5.59672100    1.22232100   -1.89105900
 H                  5.16298300   -0.18889600    2.13774700
 C                  1.81111100   -3.05808400   -0.03746400
 C                  2.94365800   -3.48280000   -0.73520900
 C                  1.40143500   -3.77280800    1.09091400
 C                  3.64742600   -4.60436100   -0.31430200
 H                  3.26982500   -2.93547900   -1.61081600
 C                  2.12081100   -4.88244900    1.51668100
 H                  0.51688900   -3.46081000    1.63230600
 C                  3.25375900   -5.31886200    0.82186200
 H                  4.51797700   -4.92870800   -0.87405700
 H                  1.79301700   -5.42424900    2.39730700
 C                 -1.81111600    3.05813000   -0.03740600
 C                 -2.94357400    3.48293200   -0.73524400
 C                 -1.40152500    3.77278200    1.09105000
 C                 -3.64734500    4.60449300   -0.31434400
 H                 -3.26967000    2.93567800   -1.61091900
 C                 -2.12090700    4.88242100    1.51681100
 H                 -0.51704700    3.46072200    1.63251700
 C                 -3.25377100    5.31891300    0.82190400
 H                 -4.51782600    4.92890500   -0.87417000
 H                 -1.79318200    5.42416100    2.39750100
 C                  4.04382300   -6.50928600    1.29966500
 H                  4.52924800   -7.02424600    0.46805400
 H                  4.82934900   -6.19801500    1.99653300
 H                  3.40670800   -7.22590800    1.82210500
 C                 -4.04384400    6.50933500    1.29969500
 H                 -4.52912400    7.02438900    0.46805900
 H                 -4.82948500    6.19804300    1.99642300
 H                 -3.40676800    7.22588100    1.82228600
 C                  6.84801500    1.17452300    0.51202100
 C                 -6.84798100   -1.17465500    0.51189400
 F                  6.72051400    2.46466700    0.94042000
 F                  7.70104200    1.21153400   -0.53795000
 F                  7.47423200    0.50921000    1.51099600
 F                 -7.70098700   -1.21161500   -0.53809600
 F                 -6.72049100   -2.46481900    0.94023300
 F                 -7.47421700   -0.50938800    1.51088700
 H                  3.52306300    6.06403600   -0.86523400
 H                 -3.52317400   -6.06389600   -0.86527800

86
12 open dimer
 C                  2.89120300   -1.09047600    0.46226400
 N(Iso=15)          2.26002200   -0.00738600   -0.11737700
 H                  1.23533600   -0.00835200   -0.16456000
 C                 -1.30730000    1.38873700   -0.86375100
 N                 -2.47061400    1.49502800   -1.59373500
 H                 -2.72459200    0.66256300   -2.10907400
 C                 -3.53380500    2.40153700   -1.35451700
 C                 -4.34366800    2.78108400   -2.42790700
 C                 -3.80590000    2.88793600   -0.07339600
 C                 -5.41359700    3.64615900   -2.22126100
 H                 -4.12467700    2.40279200   -3.42022100
 C                 -4.86322000    3.77098100    0.11975400
 H                 -3.19793100    2.57308000    0.76442900
 C                 -5.67177800    4.15335700   -0.94901600
 H                 -6.03883300    3.93235600   -3.05882900
 H                 -5.06563700    4.14635000    1.11589100
 C                  2.85270300    1.24507800   -0.38224000
 C                  3.86297200    1.76857600    0.43059800
 C                  2.37151600    2.00599400   -1.45247100
 C                  4.39424100    3.02570500    0.16022900
 H                  4.22914300    1.19180500    1.27029100
 C                  2.88929400    3.27113800   -1.70075100
 H                  1.58165600    1.60068400   -2.07173200
 C                  3.91026600    3.78530300   -0.90296900
 H                  5.18263500    3.41676300    0.79331800
 H                  2.49476200    3.85589300   -2.52307400
 N                 -0.67211900    0.27263600   -0.69429200
 N                  2.30533100   -1.96386300    1.20950500
 C                 -1.24558700   -0.96138200   -1.03091800
 C                 -0.45991200   -1.89327900   -1.72231100
 C                 -2.52581400   -1.34522200   -0.59497900
 C                 -0.93858500   -3.17015800   -1.98123000
 H                  0.53865400   -1.60936700   -2.03035000
 C                 -3.00115900   -2.62216800   -0.85049900
 H                 -3.12146800   -0.65858900   -0.00801800
 C                 -2.20908700   -3.54054100   -1.54198700
 H                 -0.31772600   -3.88467600   -2.50601400
 H                 -3.97810300   -2.91496200   -0.48651900
 C                  1.02728900   -1.76101900    1.72431200
 C                  0.05502700   -2.75791900    1.56114000
 C                  0.70705800   -0.63043200    2.49913500
 C                 -1.21704200   -2.60130900    2.09118400
 H                  0.31034200   -3.64423400    0.99546500
 C                 -0.56171800   -0.47580300    3.03190700
 H                  1.46843500    0.11966800    2.67533800
 C                 -1.53717400   -1.45210700    2.81339800
 H                 -1.96401900   -3.36745600    1.93437400
 H                 -0.79953700    0.40270300    3.61996000
 C                  4.32022400   -1.32127600    0.12088700
 C                  5.15425600   -1.95137400    1.04827100
 C                  4.84497100   -0.96745200   -1.12569000
 C                  6.48579100   -2.20288000    0.74189600
 H                  4.73946300   -2.24738700    2.00352100
 C                  6.17414700   -1.23392100   -1.43082200
 H                  4.21116100   -0.48986200   -1.86146300
 C                  7.02054800   -1.84567100   -0.50066000
 H                  7.12010900   -2.68964100    1.47526800
 H                  6.56125600   -0.96335300   -2.40744400
 C                 -0.68682400    2.63317200   -0.35790500
 C                  0.06201900    2.59421600    0.82100500
 C                 -0.75585300    3.82797500   -1.07901300
 C                  0.74237300    3.71969900    1.25900400
 H                  0.11325200    1.66748100    1.37436800
 C                 -0.06228300    4.94854000   -0.63918900
 H                 -1.33184100    3.87521800   -1.99429700
 C                  0.70408100    4.91250200    0.52957600
 H                  1.33196600    3.66850300    2.16767200
 H                 -0.10603600    5.86388500   -1.21928400
 C                 -2.92987800   -1.21134000    3.29378400
 F                 -2.97199700   -0.68690700    4.54248800
 F                 -3.68725500   -2.32914200    3.30324800
 F                 -3.59299000   -0.31230900    2.49671300
 C                 -2.74816000   -4.90517900   -1.84462400
 F                 -3.51350700   -4.91451000   -2.96961100
 F                 -1.76800800   -5.81575600   -2.04213600
 F                 -3.53508400   -5.37663500   -0.84816900
 C                  1.50328700    6.10683300    0.97550100
 H                  1.40199600    6.27497400    2.05059600
 H                  2.56625500    5.94598100    0.76812100
 H                  1.19204200    7.01471100    0.45568100
 C                  8.47269500   -2.09149600   -0.81888900
 H                  9.08733300   -1.23736300   -0.51450300
 H                  8.85162700   -2.97107300   -0.29393400
 H                  8.62571300   -2.23964900   -1.89004300
 H                 -6.49955100    4.83382900   -0.79064400
 H                  4.32235300    4.76644400   -1.10689000

90
13 cyclic dimer
 C                 -0.62062500   -2.03562200   -0.40139000
 N                 -1.54506900   -1.04766300   -0.37640100
 H                 -1.16739500   -0.11120000   -0.58262900
 C                  0.62009000    2.03539200   -0.40068300
 N                  1.54420200    1.04714800   -0.37545500
 H                  1.16629200    0.11085600   -0.58200500
 C                  2.95951000    1.14799700   -0.32272000
 C                  3.65386500    0.24809900    0.48055100
 C                  3.68083100    2.05410900   -1.10791100
 C                  5.04574100    0.22027600    0.49377300
 H                  3.10204000   -0.45982500    1.08524700
 C                  5.06650800    2.04968900   -1.08378200
 H                  3.15481900    2.75330400   -1.74531800
 C                  5.76098600    1.12365500   -0.29461300
 H                  5.55085600   -0.51122600    1.10817300
 H                  5.63544600    2.74177900   -1.69202000
 C                 -2.96030700   -1.14897600   -0.32357200
 C                 -3.68125900   -2.05661900   -1.10735400
 C                 -3.65506100   -0.24826100    0.47846200
 C                 -5.06692500   -2.05303900   -1.08290700
 H                 -3.15499600   -2.75641600   -1.74387900
 C                 -5.04696100   -0.22129100    0.49192800
 H                 -3.10359000    0.46085500    1.08208400
 C                 -5.76181300   -1.12635500   -0.29487400
 H                 -5.63555700   -2.74637300   -1.69001200
 H                 -5.55236900    0.51079400    1.10540000
 N                 -0.58221800    1.70147000   -0.78414600
 N                  0.58152100   -1.70139700   -0.78507500
 C                 -1.74122800    2.41940600   -0.53421800
 C                 -2.75550300    2.36677300   -1.50908600
 C                 -2.03542700    3.02758000    0.70258400
 C                 -4.02329000    2.85033200   -1.24903200
 H                 -2.53312200    1.88812600   -2.45463400
 C                 -3.30718400    3.50684700    0.96948800
 H                 -1.27148400    3.07663300    1.46749400
 C                 -4.32165300    3.40698500    0.00464900
 H                 -4.80237500    2.76922900   -1.99651600
 H                 -3.53280600    3.93834800    1.93713400
 C                  1.74094900   -2.41864400   -0.53512700
 C                  2.75524300   -2.36504300   -1.50993700
 C                  2.03555000   -3.02685100    0.70156500
 C                  4.02345300   -2.84743600   -1.24983800
 H                  2.53251200   -1.88642300   -2.45541500
 C                  3.30773900   -3.50495900    0.96851300
 H                  1.27160000   -3.07673400    1.46641100
 C                  4.32222800   -3.40390800    0.00382500
 H                  4.80255200   -2.76541300   -1.99720400
 H                  3.53368000   -3.93635500    1.93613200
 C                 -1.01939600   -3.40861000    0.00604200
 C                 -0.60734500   -4.50823400   -0.75000800
 C                 -1.78094100   -3.62350500    1.15835600
 C                 -0.95622000   -5.79631400   -0.36283300
 H                 -0.01735700   -4.35102200   -1.64449000
 C                 -2.11023500   -4.91530700    1.54871000
 H                 -2.11654100   -2.77874100    1.74658200
 C                 -1.70658800   -6.02314600    0.79541200
 H                 -0.63977000   -6.63917100   -0.96759100
 H                 -2.69786300   -5.06677700    2.44773300
 C                  1.01943100    3.40837000    0.00623100
 C                  0.60764800    4.50788700   -0.75012600
 C                  1.78134000    3.62339100    1.15828200
 C                  0.95713500    5.79596900   -0.36351100
 H                  0.01738700    4.35058900   -1.64441100
 C                  2.11125200    4.91520400    1.54807800
 H                  2.11673400    2.77871800    1.74675400
 C                  1.70787100    6.02292700    0.79447100
 H                  0.64088000    6.63872800   -0.96850600
 H                  2.69915400    5.06676800    2.44690600
 C                 -5.65666700    3.79849900    0.31266200
 N                 -6.75043700    4.07883800    0.56583800
 C                  5.65771500   -3.79358800    0.31207200
 O                  7.11993600    1.17138500   -0.36771000
 O                 -7.12076500   -1.17521500   -0.36746200
 N                  6.75189700   -4.07215600    0.56543900
 C                 -7.86472500   -0.20612100    0.36498100
 H                 -8.91057200   -0.40010600    0.13567000
 H                 -7.70296500   -0.31417900    1.44256500
 H                 -7.60600700    0.81242200    0.05917600
 C                  7.86341000    0.20249900    0.36556500
 H                  8.90930700    0.39527900    0.13547100
 H                  7.70231800    0.31207700    1.44309600
 H                  7.60362400   -0.81619400    0.06119200
 C                  2.05141100    7.42255500    1.23310900
 H                  2.11123200    8.10295000    0.38132000
 H                  1.28718200    7.81349700    1.91330500
 H                  3.00627800    7.45031900    1.76223100
 C                 -2.04946000   -7.42275100    1.23464600
 H                 -2.10928500   -8.10346600    0.38311300
 H                 -1.28487300   -7.81316500    1.91474200
 H                 -3.00415300   -7.45069400    1.76407300

90
13 open dimer
 C                 -3.30735000    0.96957600    0.30530700
 N                 -2.27827400    0.16472200   -0.12843700
 H                 -1.32659300    0.54009600   -0.11074600
 C                  1.64991500   -0.11193900   -0.52064400
 N                  2.83821000    0.10460900   -1.17847300
 H                  2.85902900    0.94497700   -1.74095800
 C                  4.11328900   -0.39413000   -0.79288300
 C                  5.05960700   -0.67011600   -1.77440700
 C                  4.45156200   -0.58110100    0.55237600
 C                  6.33207600   -1.12814600   -1.43290900
 H                  4.80137600   -0.53203300   -2.81828500
 C                  5.70309800   -1.05976800    0.89855200
 H                  3.73036200   -0.35355500    1.32672000
 C                  6.65505200   -1.33547000   -0.09024900
 H                  7.04803800   -1.32657600   -2.21793900
 H                  5.97382700   -1.21002800    1.93595400
 C                 -2.32476900   -1.24770100   -0.22943500
 C                 -3.04576500   -2.03359400    0.67646300
 C                 -1.56666000   -1.87887100   -1.21174900
 C                 -3.00515900   -3.41616500    0.59513800
 H                 -3.63519000   -1.55863800    1.45043500
 C                 -1.50124600   -3.26747900   -1.28588200
 H                 -0.99871100   -1.27455800   -1.90753900
 C                 -2.22045500   -4.04266200   -0.37706000
 H                 -3.55752200   -4.03128700    1.29471800
 H                 -0.87678600   -3.72395300   -2.04005900
 N                  0.67641500    0.74590200   -0.51168500
 N                 -3.14842400    2.09999000    0.91078200
 C                  0.85855200    2.06024700   -0.95713900
 C                 -0.09149600    2.61071500   -1.83138600
 C                  1.89174700    2.88535200   -0.47539100
 C                 -0.00814300    3.93578900   -2.22618300
 H                 -0.90324100    1.98503500   -2.18115400
 C                  1.97630000    4.21164900   -0.86322500
 H                  2.60330900    2.49316200    0.24015600
 C                  1.02728100    4.74989900   -1.74508400
 H                 -0.74792000    4.35297500   -2.89776400
 H                  2.76124300    4.84295400   -0.46596400
 C                 -1.92121700    2.50966100    1.41672600
 C                 -1.45815600    3.80200000    1.11365500
 C                 -1.16960600    1.71974400    2.30761800
 C                 -0.26294900    4.26716800    1.62929400
 H                 -2.05243200    4.42089600    0.45409100
 C                  0.02927200    2.17943400    2.82364400
 H                 -1.54172300    0.74135800    2.58595800
 C                  0.50579300    3.45169400    2.47426000
 H                  0.09638800    5.25377800    1.36734100
 H                  0.61072000    1.55776600    3.49379400
 C                 -4.69663600    0.55621700   -0.02726900
 C                 -5.73991500    0.90533300    0.83405200
 C                 -4.99779200   -0.13465600   -1.20497300
 C                 -7.04978300    0.55154400    0.53439200
 H                 -5.50834600    1.46409300    1.73201900
 C                 -6.31139800   -0.47293000   -1.50555800
 H                 -4.20479400   -0.40120500   -1.89125900
 C                 -7.35865200   -0.14695800   -0.63758000
 H                 -7.84694200    0.82688300    1.21685900
 H                 -6.52831000   -0.99806000   -2.42972000
 C                  1.43637200   -1.43120200    0.11586500
 C                  0.60983600   -1.52201800    1.23941900
 C                  1.98573200   -2.60146000   -0.41490600
 C                  0.33143700   -2.75366900    1.81126300
 H                  0.18257600   -0.61560400    1.64545500
 C                  1.69754000   -3.83288500    0.16070000
 H                  2.62724900   -2.55188900   -1.28495000
 C                  0.86240600   -3.93290000    1.27742700
 H                 -0.32347400   -2.80701600    2.67353200
 H                  2.12466800   -4.73337900   -0.26770600
 C                  1.10233800    6.12072700   -2.13494900
 C                  1.78516400    3.88819100    2.92351100
 C                  0.50743700   -5.26916100    1.87243700
 H                  0.55732600   -5.24239200    2.96374800
 H                 -0.51413300   -5.54884400    1.59616500
 H                  1.17933700   -6.05418200    1.51994800
 C                 -8.77539700   -0.55728800   -0.94536900
 H                 -8.98851800   -1.55221800   -0.53961100
 H                 -9.49502000    0.13684500   -0.50611100
 H                 -8.95264600   -0.59838000   -2.02229900
 O                  7.85864900   -1.79305300    0.35370700
 O                 -2.20255300   -5.41098600   -0.34462100
 C                 -1.42641000   -6.08912500   -1.32179100
 H                 -0.36759600   -5.82076500   -1.24477600
 H                 -1.54733300   -7.15109700   -1.11564200
 H                 -1.78389600   -5.87226100   -2.33409000
 C                  8.87275800   -2.05947700   -0.60518100
 H                  9.13489500   -1.15698500   -1.16749600
 H                  9.73810400   -2.39594700   -0.03764500
 H                  8.56554700   -2.84759500   -1.30107400
 N                  1.15886200    7.23148000   -2.45062000
 N                  2.84245200    4.22551400    3.25098100

88
14 cyclic dimer
 C                 -1.63992800   -1.36273200   -0.24266900
 N                 -1.91071600   -0.02001900   -0.30210500
 H                 -1.07609800    0.57866600   -0.41424900
 C                  1.63984400    1.36270500   -0.24338400
 N                  1.91062500    0.01999300   -0.30284100
 H                  1.07596900   -0.57869700   -0.41459100
 C                  3.15589900   -0.60845800   -0.44399300
 C                  3.30653400   -1.89811500    0.08720500
 C                  4.23229200   -0.02183100   -1.12552700
 C                  4.50095900   -2.58309300   -0.05223100
 H                  2.47939700   -2.35998700    0.60902200
 C                  5.43445500   -0.69926800   -1.24987400
 H                  4.12586400    0.95970900   -1.56439000
 C                  5.58354100   -1.98689500   -0.71519100
 H                  4.60327500   -3.57932800    0.35855400
 H                  6.26116400   -0.24087500   -1.77771300
 C                 -3.15603600    0.60844400   -0.44285500
 C                 -4.23266500    0.02180000   -1.12400400
 C                 -3.30647100    1.89812300    0.08834000
 C                 -5.43486600    0.69924200   -1.24796600
 H                 -4.12638800   -0.95975600   -1.56286800
 C                 -4.50093800    2.58310600   -0.05071300
 H                 -2.47914100    2.36000800    0.60984100
 C                 -5.58375200    1.98689000   -0.71327700
 H                 -6.26176100    0.24084000   -1.77550600
 H                 -4.60310900    3.57936000    0.36006300
 N                  0.42991900    1.73359900   -0.51308500
 N                 -0.43009400   -1.73364000   -0.51276400
 C                 -0.04889400    3.03032300   -0.25022900
 C                 -0.72545200    3.71245000   -1.26799800
 C                 -0.01247600    3.60368100    1.02668900
 C                 -1.32906400    4.93890100   -1.01869400
 H                 -0.78740300    3.25570700   -2.24876400
 C                 -0.62973800    4.82747900    1.26760500
 H                  0.48510000    3.07756300    1.83229900
 C                 -1.29607300    5.52110400    0.25303400
 H                 -1.85191100    5.44536800   -1.82341700
 H                 -0.59856800    5.24704300    2.26801700
 C                  0.04879300   -3.03035200   -0.24997600
 C                  0.72501200   -3.71255800   -1.26791800
 C                  0.01277100   -3.60362600    1.02698900
 C                  1.32868700   -4.93900000   -1.01872600
 H                  0.78665700   -3.25588000   -2.24873400
 C                  0.63009000   -4.82741900    1.26778900
 H                 -0.48453900   -3.07744600    1.83272400
 C                  1.29609200   -5.52112000    0.25305100
 H                  1.85127100   -5.44552700   -1.82358200
 H                  0.59923200   -5.24691600    2.26823800
 C                 -2.72949200   -2.28301100    0.18662600
 C                 -2.98977800   -3.45558800   -0.52617600
 C                 -3.49334800   -1.99399700    1.31962800
 C                 -4.00206500   -4.31418100   -0.11660900
 H                 -2.40103400   -3.69136600   -1.40364100
 C                 -4.49214100   -2.86688000    1.73406600
 H                 -3.30711400   -1.08221500    1.87417300
 C                 -4.76631800   -4.03922200    1.02270000
 H                 -4.20108300   -5.21420300   -0.68830300
 H                 -5.07442500   -2.63009600    2.61797500
 C                  2.72957300    2.28301000    0.18546600
 C                  2.98969400    3.45548000   -0.52757200
 C                  3.49374500    1.99412700    1.31828800
 C                  4.00212100    4.31410100   -0.11841000
 H                  2.40071100    3.69115400   -1.40490400
 C                  4.49267600    2.86704100    1.73232600
 H                  3.30764300    1.08242400    1.87300700
 C                  4.76668500    4.03927900    1.02072300
 H                  4.20100400    5.21403800   -0.69028400
 H                  5.07520300    2.63036200    2.61610400
 C                 -1.94224900    6.85821600    0.51413500
 H                 -1.25649100    7.67950800    0.27908200
 H                 -2.83611800    6.99522600   -0.09893300
 H                 -2.23055700    6.96298800    1.56240900
 C                  1.94232800   -6.85822500    0.51403400
 H                  1.25649600   -7.67952100    0.27921100
 H                  2.83602300   -6.99527400   -0.09927900
 H                  2.23092900   -6.96295200    1.56223100
 C                  5.83684900    4.99396300    1.48218100
 H                  6.30552800    5.50401600    0.63791500
 H                  5.41305800    5.76357300    2.13612100
 H                  6.61593600    4.47648300    2.04543400
 C                 -5.83632500   -4.99387400    1.48458900
 H                 -6.30525700   -5.50402400    0.64052200
 H                 -5.41231900   -5.76340800    2.13847900
 H                 -6.61524600   -4.47634700    2.04802800
 C                  6.81972800   -2.68619800   -0.85125200
 N                  7.82101900   -3.25425600   -0.96005900
 C                 -6.81997800    2.68620300   -0.84894000
 N                 -7.82129800    3.25427100   -0.95742600

88
14 open dimer
 C                  3.09629900   -1.06047600    0.44365100
 N                  2.12896300   -0.21239100   -0.08775500
 H                  1.16200200   -0.55089100   -0.14126500
 C                 -1.73869000    0.12371400   -0.60613800
 N                 -2.94189800   -0.09125200   -1.26998800
 H                 -2.92657200   -0.88706900   -1.89544400
 C                 -4.22196600    0.32607000   -0.88786700
 C                 -5.26199200    0.19735100   -1.82099300
 C                 -4.50805900    0.82792300    0.38974700
 C                 -6.55397400    0.57045800   -1.49386100
 H                 -5.04499500   -0.18993900   -2.81005500
 C                 -5.79876500    1.21581700    0.71126800
 H                 -3.72482900    0.91268900    1.12888700
 C                 -6.83608700    1.09357300   -0.22350600
 H                 -7.34992800    0.46892900   -2.22049000
 H                 -6.01368700    1.60429900    1.69865500
 C                  2.25967900    1.16644100   -0.27081400
 C                  3.09937600    1.95386200    0.53045300
 C                  1.47742000    1.78841500   -1.25556800
 C                  3.14559400    3.32709600    0.35716900
 H                  3.70200700    1.48787700    1.29815400
 C                  1.51037600    3.15988600   -1.42004900
 H                  0.83134100    1.17826600   -1.87207400
 C                  2.34530600    3.94700900   -0.61292800
 H                  3.78640900    3.93144500    0.98693200
 H                  0.88767400    3.63368300   -2.16738200
 N                 -0.79084600   -0.75116400   -0.57997700
 N                  2.84304800   -2.10929400    1.13960800
 C                 -0.98967700   -2.07550300   -1.01910800
 C                  0.00220100   -2.66933300   -1.80859400
 C                 -2.07217300   -2.86403400   -0.60322300
 C                 -0.09855000   -4.00184900   -2.18763000
 H                  0.86137600   -2.07863300   -2.10321600
 C                 -2.15852100   -4.19785000   -0.98397400
 H                 -2.81704000   -2.44491900    0.06186500
 C                 -1.17949700   -4.79253500   -1.78476700
 H                  0.68708800   -4.44057400   -2.79379100
 H                 -2.99359600   -4.79447500   -0.63155500
 C                  1.55757400   -2.39337300    1.62429500
 C                  0.99426500   -3.64990600    1.36334900
 C                  0.85478200   -1.50918700    2.45185700
 C                 -0.24788500   -3.98709100    1.87874700
 H                  1.54287900   -4.34525500    0.74062900
 C                 -0.39014600   -1.86056400    2.96677700
 H                  1.29893200   -0.55196400    2.70014400
 C                 -0.97067900   -3.09760900    2.68203200
 H                 -0.67207300   -4.95694700    1.64266100
 H                 -0.91751600   -1.15886900    3.60566500
 C                  4.51311200   -0.78360800    0.08552600
 C                  5.52838700   -1.13132700    0.98102400
 C                  4.86499000   -0.22212200   -1.14545700
 C                  6.86042000   -0.90418800    0.65884900
 H                  5.25516500   -1.58806200    1.92386200
 C                  6.20039000   -0.00885700   -1.46672100
 H                  4.09428700    0.03974500   -1.85906000
 C                  7.22056600   -0.33512700   -0.56790700
 H                  7.63523200   -1.17620600    1.36797400
 H                  6.45506500    0.41716000   -2.43130500
 C                 -1.49930800    1.46147400   -0.02588500
 C                 -0.70903900    1.58181500    1.11822000
 C                 -1.98345000    2.62142900   -0.64282700
 C                 -0.39867300    2.83593700    1.62897700
 H                 -0.33522100    0.68356600    1.58956600
 C                 -1.65802300    3.86991500   -0.13357600
 H                 -2.59338000    2.54379600   -1.53444000
 C                 -0.85768700    4.00113000    1.00976400
 H                  0.22542300    2.91306200    2.51207300
 H                 -2.01876700    4.76190700   -0.63447800
 C                 -8.16445400    1.48885200    0.11524000
 C                  2.34962500    5.36440600   -0.75951500
 N                 -9.24127800    1.80818800    0.38882000
 N                  2.32842600    6.51579800   -0.86943500
 C                 -1.28638900   -6.23528500   -2.20739600
 H                 -1.71809500   -6.32072400   -3.21045700
 H                 -0.30514800   -6.71507200   -2.23370000
 H                 -1.92397200   -6.80284900   -1.52637600
 C                 -0.50073900    5.36296100    1.54184400
 H                 -1.39919000    5.92295700    1.81788200
 H                  0.13619300    5.28899700    2.42458600
 H                  0.03258800    5.95132100    0.79079000
 C                  8.66426600   -0.05940500   -0.89959900
 H                  8.96641800    0.92660200   -0.53038200
 H                  9.32577100   -0.79729200   -0.44033700
 H                  8.83413400   -0.07138800   -1.97824400
 C                 -2.32656900   -3.47569000    3.22106700
 H                 -3.00647600   -3.76469200    2.41292400
 H                 -2.26200200   -4.32705700    3.90591500
 H                 -2.78423300   -2.64631000    3.76424900

90
15 cyclic dimer
 C                 -0.77996300    1.98535500   -0.34718800
 N                  0.56154400    1.80206500   -0.36712300
 H                  0.86209800    0.82576700   -0.50920100
 C                  0.77995300   -1.98530900   -0.34726200
 N                 -0.56154200   -1.80191000   -0.36715000
 H                 -0.86206800   -0.82556900   -0.50926700
 C                 -1.57906800   -2.78739100   -0.43368700
 C                 -2.75019100   -2.58233600    0.29906000
 C                 -1.47438900   -3.91579500   -1.24832300
 C                 -3.79757800   -3.49128400    0.21475600
 H                 -2.84090500   -1.70290300    0.92444200
 C                 -2.52159300   -4.82955900   -1.30704600
 H                 -0.58184200   -4.07435600   -1.83932500
 C                 -3.70107000   -4.63653800   -0.58172200
 H                 -4.70511900   -3.30573500    0.77909200
 H                 -2.42527400   -5.70093900   -1.94602200
 C                  1.57906400    2.78754500   -0.43361500
 C                  1.47429500    3.91612300   -1.24801200
 C                  2.75029200    2.58229700    0.29890400
 C                  2.52150500    4.82986400   -1.30669400
 H                  0.58166900    4.07484700   -1.83885100
 C                  3.79769100    3.49123300    0.21462700
 H                  2.84106400    1.70273600    0.92410000
 C                  3.70108100    4.63665100   -0.58158500
 H                  2.42511200    5.70138200   -1.94547800
 H                  4.70532200    3.30554800    0.77877800
 N                  1.52789800   -0.95579300   -0.63676300
 N                 -1.52779900    0.95574300   -0.63669500
 C                  2.88336500   -0.86731000   -0.35435800
 C                  3.71543100   -0.26238400   -1.31526400
 C                  3.43618900   -1.20894300    0.89648600
 C                  5.04748900   -0.00744100   -1.04669200
 H                  3.28194100    0.02341100   -2.26530100
 C                  4.76766600   -0.95258600    1.17490800
 H                  2.80500700   -1.65711100    1.65236300
 C                  5.56399600   -0.35085300    0.20172300
 H                  5.68909800    0.46640200   -1.77591300
 H                  5.19885800   -1.19904800    2.13511700
 C                 -2.88328100    0.86721000   -0.35426500
 C                 -3.71529000    0.26215400   -1.31513500
 C                 -3.43614100    1.20892400    0.89653300
 C                 -5.04734600    0.00718700   -1.04658100
 H                 -3.28175900   -0.02372800   -2.26512700
 C                 -4.76761600    0.95254100    1.17494300
 H                 -2.80499600    1.65715700    1.65240200
 C                 -5.56390100    0.35070000    0.20178600
 H                 -5.68891400   -0.46675800   -1.77577000
 H                 -5.19883900    1.19905700    2.13512400
 C                 -1.31634900    3.32572100    0.01264400
 C                 -2.33705700    3.90064500   -0.74761700
 C                 -0.83304900    4.01076700    1.13036000
 C                 -2.85915600    5.13957500   -0.39771300
 H                 -2.71767400    3.37767100   -1.61626600
 C                 -1.37368100    5.24029600    1.48513600
 H                 -0.03311000    3.58085000    1.72027200
 C                 -2.39338500    5.82692400    0.72803200
 H                 -3.64311300    5.57869300   -1.00503600
 H                 -0.99310300    5.75734800    2.35930900
 C                  1.31625100   -3.32571500    0.01260000
 C                  2.33697900   -3.90068900   -0.74758200
 C                  0.83287300   -4.01070600    1.13032100
 C                  2.85905300   -5.13960900   -0.39758500
 H                  2.71764500   -3.37777300   -1.61624400
 C                  1.37347400   -5.24022200    1.48518600
 H                  0.03290000   -3.58075500    1.72016000
 C                  2.39322800   -5.82688900    0.72817400
 H                  3.64302800   -5.57876900   -1.00485600
 H                  0.99283700   -5.75723600    2.35935500
 C                 -2.99262800    7.14944600    1.12914200
 H                 -3.33807800    7.71006500    0.25808600
 H                 -3.85596900    6.99904900    1.78599200
 H                 -2.27155700    7.76545300    1.67019100
 C                  2.99246600   -7.14937500    1.12941200
 H                  3.33810900   -7.70999200    0.25843200
 H                  3.85567900   -6.99891100    1.78641500
 H                  2.27133600   -7.76541100    1.67034900
 N                 -6.96365500    0.05439600    0.50490100
 N                  6.96374700   -0.05454600    0.50486100
 O                  7.39563100   -0.37956300    1.60841400
 O                  7.63282800    0.50850600   -0.35828000
 O                 -7.63271200   -0.50869200   -0.35823400
 O                 -7.39556100    0.37943700    1.60844000
 C                 -4.82717400   -5.63677800   -0.64078600
 H                 -5.79960000   -5.14383900   -0.57379700
 H                 -4.79980100   -6.21136100   -1.56900700
 H                 -4.76317800   -6.34859300    0.18926100
 C                  4.82718600    5.63688200   -0.64062900
 H                  4.80047700    6.21075300   -1.56932600
 H                  4.76256600    6.34938200    0.18880000
 H                  5.79960100    5.14405800   -0.57253600

90
15 open dimer
 C                 -3.05772200    1.02770500    0.38898000
 N                 -2.20661700    0.07249000   -0.11776800
 H                 -1.20285600    0.27489200   -0.14093200
 C                  1.60010000   -0.79417700   -0.66394300
 N                  2.79683300   -0.75804700   -1.33800700
 H                  2.94903300    0.07504000   -1.89097700
 C                  3.97198100   -1.48259600   -1.00125600
 C                  4.85266200   -1.85274300   -2.01684200
 C                  4.28323100   -1.79292700    0.32414700
 C                  6.02746700   -2.53182400   -1.70790400
 H                  4.61327300   -1.61176600   -3.04663400
 C                  5.44826900   -2.49083100    0.61602200
 H                  3.62035400   -1.48477400    1.12251000
 C                  6.34163000   -2.87401300   -0.39021500
 H                  6.70641400   -2.80614000   -2.50793100
 H                  5.67709500   -2.72313300    1.65052800
 C                 -2.51781200   -1.29161800   -0.32815300
 C                 -3.38414900   -1.99380400    0.51012600
 C                 -1.87881300   -1.97335500   -1.36733200
 C                 -3.61500900   -3.34985500    0.29697700
 H                 -3.87356100   -1.48321300    1.32970200
 C                 -2.09830400   -3.33022300   -1.55355500
 H                 -1.19426900   -1.43273200   -2.00861400
 C                 -2.97576900   -4.04467400   -0.73135200
 H                 -4.29424500   -3.87891700    0.95728800
 H                 -1.57411400   -3.84595800   -2.35079400
 N                  0.78726400    0.21622000   -0.60116700
 N                 -2.67259900    2.07446800    1.04371200
 C                  1.18028200    1.50077200   -0.98550000
 C                  0.29996000    2.25634500   -1.77794500
 C                  2.36145100    2.10737800   -0.51452100
 C                  0.58874100    3.57135500   -2.10249800
 H                 -0.61948700    1.79760500   -2.11920600
 C                  2.65578200    3.42321400   -0.83045700
 H                  3.02653000    1.55386600    0.13625600
 C                  1.76515500    4.14165600   -1.62429400
 H                 -0.08278400    4.16388700   -2.70762400
 H                  3.54381900    3.90538600   -0.44702000
 C                 -1.38719100    2.21531700    1.53840500
 C                 -0.69120400    3.41506400    1.29648500
 C                 -0.78420200    1.23898400    2.35855100
 C                  0.58953900    3.60113800    1.78082400
 H                 -1.17282100    4.17944500    0.70115700
 C                  0.49917500    1.41436200    2.84051800
 H                 -1.33792500    0.33988000    2.59823500
 C                  1.18816400    2.58482800    2.52537300
 H                  1.14445200    4.50421100    1.57258100
 H                  0.98460600    0.65993600    3.44384000
 C                 -4.50659500    0.90557100    0.08029500
 C                 -5.44473200    1.38477700    0.99794900
 C                 -4.95867400    0.36947100   -1.12937900
 C                 -6.80416200    1.30746800    0.72096700
 H                 -5.09224800    1.82529600    1.92203600
 C                 -6.31848200    0.30939600   -1.40649300
 H                 -4.24630000    0.00674400   -1.85874400
 C                 -7.26539800    0.76577600   -0.48340600
 H                 -7.51923900    1.68022700    1.44663000
 H                 -6.65130500   -0.09690800   -2.35566200
 C                  1.16582100   -2.08385400   -0.08377400
 C                  0.36311400   -2.08237500    1.06026400
 C                  1.46576400   -3.30138000   -0.69972100
 C                 -0.13940100   -3.26927700    1.56822200
 H                  0.12894200   -1.13798700    1.53024000
 C                  0.94953100   -4.48681800   -0.19035300
 H                  2.08182100   -3.32073800   -1.58934300
 C                  0.13634100   -4.49166900    0.94627500
 H                 -0.77519300   -3.24878600    2.44626500
 H                  1.17147400   -5.42299200   -0.69090300
 N                  2.06672900    5.54031000   -1.95432400
 N                  2.58099500    2.72087000    2.93071300
 C                  7.59488300   -3.64294600   -0.05859200
 H                  7.37113900   -4.70061300    0.11599300
 H                  8.32151100   -3.58840700   -0.87139600
 H                  8.06875300   -3.25654200    0.84699600
 C                 -0.44177700   -5.76915100    1.49277600
 H                 -0.04280200   -5.98642700    2.48825000
 H                 -1.52825800   -5.69071600    1.58664000
 H                 -0.21560000   -6.61954600    0.84743300
 C                 -3.21698800   -5.51468900   -0.95988300
 H                 -3.79999100   -5.68356100   -1.87101000
 H                 -2.27385900   -6.05654000   -1.07325300
 H                 -3.76622000   -5.96207300   -0.12901500
 C                 -8.74041700    0.65643100   -0.77034500
 H                 -9.12946000   -0.31288100   -0.44019500
 H                 -9.30574300    1.43160400   -0.24888400
 H                 -8.94509900    0.74383700   -1.83961100
 O                  3.17521400    3.75198900    2.62226600
 O                  3.10360500    1.78120500    3.53117700
 O                  1.23405400    6.16653800   -2.60357000
 O                  3.13118700    6.00427500   -1.56107300

45
E-anti monomer
 C                 -0.03081800   -1.58446400    0.24021900
 N                  1.17828300   -2.18112600    0.53523300
 H                  1.08924200   -3.16953000    0.73086000
 C                  2.46982900   -1.71080800    0.19482200
 C                  3.54736200   -2.05988900    1.01333000
 C                  2.70720500   -0.92724900   -0.93671100
 C                  4.83191300   -1.62629400    0.70708200
 H                  3.37084300   -2.66718100    1.89427700
 C                  3.99329200   -0.47672700   -1.21639900
 H                  1.89262800   -0.67639800   -1.60284300
 C                  5.07891900   -0.81377600   -0.40414200
 H                  5.65517900   -1.91418600    1.35222300
 H                  4.15604300    0.13488800   -2.09744300
 N                 -1.05584400   -2.34532700    0.10117200
 C                 -2.36507000   -1.83947400    0.06395400
 C                 -3.21902400   -2.25477700   -0.96535400
 C                 -2.88071800   -0.99522800    1.05606500
 C                 -4.52793900   -1.79162300   -1.02749000
 H                 -2.83704200   -2.93845500   -1.71438500
 C                 -4.19659800   -0.54937400    0.99064700
 H                 -2.24819600   -0.69747600    1.88367800
 C                 -5.04240400   -0.92560000   -0.05609000
 H                 -5.16691700   -2.11814300   -1.84175200
 H                 -4.57358000    0.10144700    1.77299000
 C                 -0.03726400   -0.08984100    0.17712700
 C                 -0.70530300    0.56568000   -0.86208200
 C                  0.61388800    0.65838500    1.16257900
 C                 -0.72253300    1.95122400   -0.92310900
 H                 -1.21612100   -0.01295100   -1.61995200
 C                  0.59263800    2.04560800    1.12288800
 H                  1.13891200    0.15020900    1.96082800
 C                 -0.07416400    2.67050100    0.07543400
 H                 -1.22821400    2.47760400   -1.71983700
 H                  1.08331900    2.64328800    1.87771100
 C                 -6.45604800   -0.40842700   -0.14400200
 H                 -6.51145600    0.48307600   -0.77836900
 H                 -7.12760800   -1.15597400   -0.57306200
 H                 -6.84054300   -0.13365100    0.84063100
 C                  6.46503900   -0.30167400   -0.70173800
 H                  6.65942500    0.63565700   -0.16950100
 H                  7.22909000   -1.01827100   -0.39219700
 H                  6.59537700   -0.10562100   -1.76811800
 N                 -0.09228600    4.14609100    0.01967700
 O                  0.48183300    4.75604200    0.91339700
 O                 -0.67991600    4.67235400   -0.91720900

45
E-syn monomer
 C                 -0.65609700   -0.16087400   -0.11078100
 N                 -1.73452400   -1.01507800   -0.10283100
 H                 -1.50388200   -1.98638000   -0.24167200
 C                 -3.11549300   -0.74239300   -0.06379000
 C                 -3.98161000   -1.83969900   -0.17935300
 C                 -3.66012700    0.53416100    0.10478600
 C                 -5.35590100   -1.66498200   -0.12540300
 H                 -3.57131400   -2.83698900   -0.30805700
 C                 -5.04454400    0.68619300    0.15818700
 H                 -3.00340200    1.38505200    0.18497400
 C                 -5.91879600   -0.39454200    0.04303700
 H                 -6.00255600   -2.53160900   -0.21471800
 H                 -5.44942900    1.68380900    0.29279200
 N                 -0.79539900    1.11323300   -0.14412100
 C                  0.29815700    1.98197600   -0.00322900
 C                  0.48154100    2.99587200   -0.95238900
 C                  1.17255900    1.92875100    1.08965500
 C                  1.53872600    3.89015700   -0.83571900
 H                 -0.21272900    3.06368600   -1.78178900
 C                  2.21965200    2.83813800    1.20242600
 H                  1.02072700    1.17905600    1.85699100
 C                  2.43277200    3.82737100    0.23939800
 H                  1.66668800    4.65964700   -1.59042100
 H                  2.88111400    2.77854200    2.06067800
 C                  0.65581500   -0.88996600   -0.10329100
 C                  1.63266600   -0.57332300   -1.05399900
 C                  0.91499900   -1.88042900    0.84993600
 C                  2.85149000   -1.23499200   -1.05671200
 H                  1.43681500    0.19940000   -1.78493500
 C                  2.13614300   -2.54440600    0.86561700
 H                  0.16926500   -2.11431300    1.60038700
 C                  3.08523200   -2.20927700   -0.09142600
 H                  3.61756600   -1.00818600   -1.78431200
 H                  2.36209000   -3.30269100    1.60180000
 C                  3.58982800    4.78851500    0.34534800
 H                  4.42736300    4.46982800   -0.28477200
 H                  3.30420100    5.79302800    0.02311000
 H                  3.95794400    4.85484300    1.37130300
 C                 -7.41417000   -0.20614200    0.07248300
 H                 -7.83638500   -0.23914500   -0.93764900
 H                 -7.90330200   -0.99089100    0.65542100
 H                 -7.68295300    0.75724500    0.51029300
 N                  4.38555400   -2.91149400   -0.08348000
 O                  4.56309900   -3.76754100    0.77409500
 O                  5.20636300   -2.59511200   -0.93473200
 
45
Z-anti monomer
 C                  0.50817600   -0.70263300    0.21457800
 N                  0.85656000    0.56130200    0.66114700
 H                  1.83866500    0.65634600    0.88672900
 C                  0.19883300    1.77230900    0.33314100
 C                  0.33018300    2.86448800    1.19483800
 C                 -0.55480600    1.91671100   -0.83362100
 C                 -0.28748000    4.07272800    0.89429500
 H                  0.91295300    2.75834100    2.10316400
 C                 -1.18879400    3.12404700   -1.10914400
 H                 -0.64334200    1.09027600   -1.52712400
 C                 -1.07050400    4.22325600   -0.25500100
 H                 -0.16839500    4.91057500    1.57306300
 H                 -1.77424000    3.21520200   -2.01779800
 N                  1.35156500   -1.63612100   -0.04794700
 C                  2.73284400   -1.36503500   -0.06146600
 C                  3.58448300   -2.10027900    0.77219800
 C                  3.30163900   -0.43649600   -0.94607600
 C                  4.95833900   -1.89067400    0.73861200
 H                  3.15182900   -2.83761400    1.43767300
 C                  4.68005600   -0.24761700   -0.97981700
 H                  2.65991800    0.11773400   -1.62178900
 C                  5.53400900   -0.96160200   -0.13470000
 H                  5.59792300   -2.47047700    1.39628800
 H                  5.09877800    0.46490100   -1.68304800
 C                 -0.94184500   -1.03620300    0.15224300
 C                 -1.37874700   -1.99194000   -0.77092800
 C                 -1.86259700   -0.44531700    1.02522100
 C                 -2.71893500   -2.34496700   -0.83887900
 H                 -0.65146000   -2.45422800   -1.42486400
 C                 -3.20409900   -0.79680100    0.97561800
 H                 -1.52801100    0.28626700    1.74780100
 C                 -3.61314800   -1.73676000    0.03611500
 H                 -3.07870200   -3.07523000   -1.54958300
 H                 -3.93024900   -0.35770400    1.64454100
 C                  7.02396400   -0.73082400   -0.15122000
 H                  7.32721400   -0.05401600    0.65499300
 H                  7.57275800   -1.66584900   -0.01467900
 H                  7.34620800   -0.28403800   -1.09404200
 C                 -1.78050200    5.52019400   -0.54848800
 H                 -2.75345000    5.55700600   -0.04687600
 H                 -1.20100000    6.37866400   -0.20140700
 H                 -1.95916900    5.64149400   -1.61891700
 N                 -5.04203900   -2.10207400   -0.03269400
 O                 -5.80689700   -1.55961000    0.75577000
 O                 -5.37900700   -2.92525500   -0.87486800
 
45
Z-syn monomer
 C                  0.68328400   -0.12398800    0.06644800
 N                  0.07303100    1.07059300    0.42118800
 H                  0.63258300    1.70228400    0.97287700
 C                 -1.25602000    1.47785700    0.17242600
 C                 -1.94575400    2.20369500    1.14259600
 C                 -1.89012400    1.17852600   -1.03564500
 C                 -3.26053800    2.60034300    0.91675600
 H                 -1.46119600    2.43730200    2.08478100
 C                 -3.20907100    1.55767400   -1.23727200
 H                 -1.35625000    0.63360600   -1.80214800
 C                 -3.92340600    2.26790300   -0.26594700
 H                 -3.78352400    3.16064200    1.68425400
 H                 -3.69384300    1.29600600   -2.17169100
 N                  0.13879900   -1.24717900   -0.23823500
 C                 -1.21855600   -1.54549100   -0.06855600
 C                 -1.89555100   -2.19258100   -1.10833500
 C                 -1.91690300   -1.28370100    1.11947100
 C                 -3.24584300   -2.50147400   -0.98982900
 H                 -1.35103800   -2.42295300   -2.01644100
 C                 -3.25993500   -1.61435400    1.23344900
 H                 -1.40472600   -0.80679200    1.94576500
 C                 -3.95641600   -2.21383500    0.17858600
 H                 -3.75601600   -2.97891500   -1.82023000
 H                 -3.78292300   -1.38936900    2.15739500
 C                  2.17394500   -0.05472800    0.02929500
 C                  2.91193100   -1.22377800    0.25582100
 C                  2.85118600    1.14229600   -0.23604600
 C                  4.29769600   -1.20093800    0.23121800
 H                  2.37472600   -2.14344000    0.44412100
 C                  4.24012400    1.17980300   -0.26616400
 H                  2.29439300    2.04406200   -0.45788800
 C                  4.94250500    0.00589000   -0.02589000
 H                  4.88310400   -2.09181500    0.40909100
 H                  4.77890700    2.09173200   -0.48047300
 C                 -5.41436900   -2.57165200    0.31699000
 H                 -5.95376600   -1.82070300    0.89989000
 H                 -5.89727300   -2.65460600   -0.65915500
 H                 -5.53958700   -3.53244600    0.82818400
 C                 -5.36612100    2.64223200   -0.49054200
 H                 -6.01289800    1.76078900   -0.43025100
 H                 -5.71167100    3.35960200    0.25625300
 H                 -5.51308900    3.08579900   -1.47899000
 N                  6.41855500    0.03976900   -0.04947300
 O                  6.95921700    1.11446400   -0.28118900
 O                  7.01440900   -1.00837000    0.16460300
 
55
E-anti monomer + DMSO
 C                  0.06325500   -0.58234300   -0.72879300
 N                  1.40944800   -0.81284100   -0.73268000
 H                  1.69250600   -1.80184200   -0.72088300
 C                  2.44728700    0.13774200   -0.76037200
 C                  3.65624200   -0.17759900   -0.12773100
 C                  2.33591400    1.36189100   -1.42746800
 C                  4.71397400    0.72416000   -0.14268100
 H                  3.75649800   -1.13482100    0.36931600
 C                  3.39672400    2.26379900   -1.41616800
 H                  1.43021300    1.60837700   -1.96503500
 C                  4.60216400    1.96972000   -0.77234500
 H                  5.64198000    0.45693500    0.35195700
 H                  3.28678700    3.20921600   -1.93688700
 N                 -0.72843400   -1.54245900   -1.07961900
 C                 -2.10796400   -1.49521500   -0.82651400
 C                 -3.00048900   -1.79839800   -1.86506800
 C                 -2.63828500   -1.25036000    0.44891100
 C                 -4.37302400   -1.80437300   -1.64358100
 H                 -2.60174700   -2.01663700   -2.84923200
 C                 -4.01442200   -1.26991400    0.66185900
 H                 -1.96806600   -1.05128800    1.27619200
 C                 -4.91010500   -1.53513600   -0.37801000
 H                 -5.04129300   -2.02902400   -2.46879300
 H                 -4.39688200   -1.07877000    1.65940400
 C                 -0.40662800    0.75687800   -0.25012100
 C                 -1.32827500    1.48946400   -1.00384200
 C                  0.05292900    1.26069600    0.97059200
 C                 -1.78741300    2.71697400   -0.55081000
 H                 -1.68312300    1.09834600   -1.94786200
 C                 -0.40845500    2.47909800    1.44582300
 H                  0.76955600    0.69462900    1.55109100
 C                 -1.32137000    3.19107100    0.67264000
 H                 -2.49274500    3.29893800   -1.12569200
 H                 -0.07044500    2.87708000    2.39142200
 C                 -6.40134100   -1.51948800   -0.15275500
 H                 -6.83552300   -0.56078500   -0.45677800
 H                 -6.89987200   -2.29929900   -0.73369600
 H                 -6.64448400   -1.67022200    0.90106000
 C                  5.73663600    2.96249100   -0.74266600
 H                  5.71376200    3.55724200    0.17693200
 H                  6.70578100    2.45976500   -0.78046800
 H                  5.67759600    3.65695800   -1.58326900
 N                 -1.80801800    4.48624000    1.16323000
 O                 -1.38272000    4.89560300    2.24023900
 O                 -2.61811900    5.10024900    0.47410700
 S                  1.81348000   -4.32267300    0.76289100
 O                  2.29546700   -3.46974400   -0.42915900
 C                  3.01292900   -4.02743700    2.09919900
 H                  2.66322700   -4.53528400    2.99855100
 H                  3.96120500   -4.45265400    1.77432700
 H                  3.10585700   -2.95403800    2.26389800
 C                  0.40340300   -3.43323600    1.49577700
 H                  0.06386500   -3.99656800    2.36513100
 H                  0.71326100   -2.42642600    1.77435900
 H                 -0.37369300   -3.39538900    0.73541900
 
55
E-syn monomer + DMSO
 C                  0.42163700    0.68979000   -0.15369800
 N                  1.59300100    0.01550300   -0.34319000
 H                  1.51341300   -1.00511500   -0.42998500
 C                  2.91385900    0.49466900   -0.33781000
 C                  3.93055900   -0.46450800   -0.50162600
 C                  3.27669500    1.83959300   -0.19705800
 C                  5.26334100   -0.08372600   -0.52529300
 H                  3.65378900   -1.50600500   -0.61492500
 C                  4.62573300    2.19951500   -0.22559400
 H                  2.50937100    2.58476800   -0.06496100
 C                  5.64310800    1.25917000   -0.38665400
 H                  6.02612100   -0.84476700   -0.65564600
 H                  4.88440600    3.24790500   -0.11697500
 N                  0.37158900    1.94705100    0.13362300
 C                 -0.84505100    2.64570300    0.16106800
 C                 -1.16059000    3.42253900    1.28533200
 C                 -1.72864100    2.67193900   -0.92803900
 C                 -2.34058600    4.15708200    1.33360500
 H                 -0.47406000    3.43039900    2.12435400
 C                 -2.90253000    3.41884200   -0.87265800
 H                 -1.48782500    2.10894600   -1.82196200
 C                 -3.23956600    4.16673900    0.25964600
 H                 -2.56553800    4.73900600    2.22184500
 H                 -3.56718100    3.42181900   -1.73066200
 C                 -0.78445900   -0.19712400   -0.27110500
 C                 -1.72659800   -0.22014600    0.76393900
 C                 -0.97128300   -1.00387200   -1.39670200
 C                 -2.84447900   -1.03584500    0.67980300
 H                 -1.58087000    0.39939800    1.63812000
 C                 -2.09202300   -1.81640400   -1.50239700
 H                 -0.24349600   -0.99293900   -2.19680400
 C                 -3.01124100   -1.82019800   -0.45909000
 H                 -3.57317200   -1.07183600    1.47621000
 H                 -2.25157100   -2.44025000   -2.36960000
 C                 -4.52960800    4.94517200    0.33097900
 H                 -5.29560500    4.38935100    0.88269700
 H                 -4.39069200    5.90020300    0.84368700
 H                 -4.92571000    5.14765200   -0.66624700
 C                  7.09686200    1.65912300   -0.40434200
 H                  7.63402000    1.23830700    0.45164400
 H                  7.59725900    1.29731000   -1.30738300
 H                  7.20795400    2.74443400   -0.36823300
 N                 -4.19079200   -2.68937400   -0.55522200
 O                 -4.31998100   -3.38272300   -1.56026900
 O                 -4.99187900   -2.68380100    0.37540300
 S                  1.43272900   -3.73615200    0.71223000
 O                  1.57731000   -2.79997000   -0.50500700
 C                  1.96251100   -2.76021600    2.15633100
 H                  1.79119400   -3.35412700    3.05442800
 H                  3.02655100   -2.56509100    2.03383300
 H                  1.39940700   -1.82784200    2.18744700
 C                 -0.34440200   -3.79809200    1.09525800
 H                 -0.47933400   -4.40526400    1.99078300
 H                 -0.71694300   -2.78671500    1.24600800
 H                 -0.83482200   -4.26988300    0.24579000
 
55
Z-anti monomer + DMSO
 C                 -0.37308700   -0.84287000   -0.06335500
 N                  0.08732700    0.43971700    0.08267800
 H                  1.05987600    0.57999000    0.38939400
 C                 -0.60738100    1.61511500   -0.26155900
 C                 -0.33034600    2.79618000    0.43805400
 C                 -1.53542300    1.65228700   -1.30746100
 C                 -0.98934300    3.97542600    0.10999800
 H                  0.40766800    2.77664700    1.23057100
 C                 -2.20272000    2.83619500   -1.61024100
 H                 -1.73049300    0.76183400   -1.89137200
 C                 -1.94937300    4.01845100   -0.90872000
 H                 -0.75770600    4.88006500    0.66272700
 H                 -2.92185500    2.84095700   -2.42259400
 N                  0.35947700   -1.89558600   -0.22105400
 C                  1.73648900   -1.82294200   -0.49719900
 C                  2.59749700   -2.71909300    0.15123800
 C                  2.27641300   -0.99215500   -1.49317400
 C                  3.95115900   -2.76492500   -0.16455500
 H                  2.18682000   -3.38264900    0.90354300
 C                  3.62854700   -1.05921500   -1.81200800
 H                  1.63076600   -0.30740900   -2.02924200
 C                  4.49628500   -1.93385000   -1.14798500
 H                  4.59502500   -3.46266600    0.36102300
 H                  4.01697800   -0.41775200   -2.59664100
 C                 -1.84178200   -1.07309000    0.08770900
 C                 -2.47506800   -2.03745800   -0.70229600
 C                 -2.58034400   -0.36804600    1.04594300
 C                 -3.83115400   -2.29076700   -0.55480500
 H                 -1.89631400   -2.58063000   -1.43695500
 C                 -3.93302000   -0.61945900    1.21674900
 H                 -2.09279600    0.37413300    1.66324500
 C                 -4.54112800   -1.57428000    0.40509800
 H                 -4.33498100   -3.02449900   -1.16693800
 H                 -4.51203300   -0.09047600    1.95950700
 C                  5.97005800   -1.95834600   -1.46190700
 H                  6.52464400   -1.29165000   -0.79211700
 H                  6.38680200   -2.96048100   -1.33842700
 H                  6.16494000   -1.62843500   -2.48451000
 C                 -2.69281400    5.29162500   -1.22513800
 H                 -3.55034700    5.42257800   -0.55624300
 H                 -2.05066800    6.16728600   -1.10485200
 H                 -3.07378200    5.28406700   -2.24847900
 N                 -5.97532300   -1.83504400    0.56898200
 O                 -6.58838000   -1.19625500    1.42072700
 O                 -6.49835500   -2.68047700   -0.15284000
 S                  3.85347200    0.57001500    1.27087100
 O                  2.51553900    1.32895500    1.13426400
 C                  5.04591100    1.50229200    0.26370600
 H                  6.03908900    1.07983600    0.41821400
 H                  4.74362800    1.37720500   -0.77391500
 H                  5.01348900    2.55204900    0.55558800
 C                  4.50027700    1.03649600    2.90581700
 H                  5.50603700    0.62821300    3.01062200
 H                  4.50337400    2.12314200    2.99245900
 H                  3.83755700    0.59159700    3.64654400
 
55
Z-syn monomer + DMSO
 C                 -0.20996800   -0.74419200    0.33354500
 N                  0.27261900    0.51914100    0.57659400
 H                 -0.36935600    1.29733900    0.37389000
 C                  1.58384400    0.88591200    0.92970400
 C                  2.10038000    2.09607400    0.45926800
 C                  2.36816000    0.09719600    1.77763900
 C                  3.38986700    2.48979000    0.80573800
 H                  1.48894000    2.72051900   -0.18093900
 C                  3.65826400    0.49589500    2.10410900
 H                  1.97032700   -0.82763900    2.17320800
 C                  4.20076800    1.69166600    1.61819100
 H                  3.77439700    3.43094900    0.42699800
 H                  4.25531500   -0.13541900    2.75394000
 N                  0.42963900   -1.82261000    0.01559500
 C                  1.76681800   -1.83771800   -0.40189700
 C                  2.61804000   -2.83682500    0.08577000
 C                  2.27464600   -0.94837100   -1.36387600
 C                  3.94520600   -2.90789000   -0.32866200
 H                  2.23052700   -3.54429100    0.80999800
 C                  3.59531300   -1.03882900   -1.78350400
 H                  1.62978500   -0.18241400   -1.77596100
 C                  4.46399500   -2.00708400   -1.26342800
 H                  4.58777300   -3.68087800    0.08035200
 H                  3.96277700   -0.33726200   -2.52581200
 C                 -1.69384100   -0.85280400    0.46630100
 C                 -2.38971600   -1.76448000   -0.33797100
 C                 -2.40241300   -0.04669000    1.36532700
 C                 -3.77036400   -1.86515900   -0.26097800
 H                 -1.83410500   -2.38037400   -1.03162200
 C                 -3.78357600   -0.14150900    1.46163800
 H                 -1.87256600    0.65420600    1.99478000
 C                 -4.44807900   -1.04542700    0.63914100
 H                 -4.31910200   -2.55329400   -0.88720700
 H                 -4.33993200    0.47315600    2.15395700
 C                  5.90949500   -2.06094200   -1.68967100
 H                  6.49320200   -1.27442200   -1.19921500
 H                  6.36373300   -3.01922500   -1.42995500
 H                  6.01295000   -1.91483200   -2.76799000
 C                  5.61742100    2.09019300    1.94680800
 H                  6.33203100    1.55971300    1.30827300
 H                  5.77330500    3.16038600    1.79702900
 H                  5.86819800    1.84904400    2.98277200
 N                 -5.91107600   -1.13513000    0.71880400
 O                 -6.49598900   -0.39491400    1.50510700
 O                 -6.48261100   -1.94563400   -0.00565900
 S                 -1.97126600    2.91806400   -1.52008400
 O                 -1.36782200    2.67897600   -0.12139000
 C                 -0.84082900    2.12181600   -2.70598700
 H                 -1.27548900    2.21048400   -3.70198100
 H                  0.10153000    2.66518700   -2.66089300
 H                 -0.69929800    1.07682000   -2.43345800
 C                 -3.36384800    1.75790600   -1.68825500
 H                 -3.77140400    1.86434500   -2.69410600
 H                 -3.01883500    0.74118100   -1.50954700
 H                 -4.10883400    2.04928800   -0.95026800
 
90
5 dimer conf 1
 C                 -1.94051300   -0.56557700    0.99596900
 N                 -1.33523000    0.53277600    0.70826000
 H                 -1.59762600   -2.54640500    1.25692300
 C                  2.00610400   -0.67313900   -1.02824500
 N                  1.39907000    0.41654400   -0.44927300
 H                  0.43143700    0.31098700   -0.12978300
 C                  1.92646200    1.71357200   -0.32610700
 C                  1.50781100    2.51776600    0.74005900
 C                  2.81742300    2.24413200   -1.26353300
 C                  1.98360200    3.81621000    0.86519300
 H                  0.80044900    2.11778700    1.45392100
 C                  3.30466800    3.53818400   -1.11009600
 H                  3.12509700    1.64787100   -2.11354800
 C                  2.90134300    4.34947400   -0.04647000
 H                  1.63615900    4.42720000    1.69191200
 H                  3.99955800    3.92941900   -1.84576800
 C                 -2.01089700    1.73988200    0.47073000
 C                 -1.65986600    2.50551900   -0.64820200
 C                 -2.95794900    2.25713400    1.36324900
 C                 -2.27775700    3.72574500   -0.88802000
 H                 -0.90330600    2.13213800   -1.32513800
 C                 -3.56290500    3.48531100    1.11668100
 H                 -3.21143900    1.69622500    2.25521400
 C                 -3.24534600    4.23870900   -0.01642600
 H                 -1.99299600    4.29824900   -1.76479000
 H                 -4.29144200    3.86728300    1.82433600
 N                  1.38722200   -1.64757600   -1.60274200
 N                 -1.22858000   -1.63592300    1.48579500
 C                  0.03014000   -1.59275300   -1.94361000
 C                 -0.76580400   -2.72660800   -1.72787600
 C                 -0.54474500   -0.50885600   -2.62644600
 C                 -2.08543600   -2.76862900   -2.16260100
 H                 -0.31934200   -3.58401200   -1.23864100
 C                 -1.85728500   -0.57102400   -3.07878200
 H                  0.05399700    0.37116400   -2.82624100
 C                 -2.65491300   -1.69838200   -2.85906200
 H                 -2.67733000   -3.66054500   -1.98168100
 H                 -2.26882400    0.27463100   -3.62097500
 C                  0.11443800   -1.60552100    1.93451500
 C                  0.57703200   -0.57913200    2.76193300
 C                  0.97560200   -2.64896100    1.59845200
 C                  1.88113000   -0.60753000    3.23697000
 H                 -0.08075700    0.23816800    3.02317500
 C                  2.27697600   -2.66968100    2.08927400
 H                  0.63705600   -3.43358600    0.93331800
 C                  2.75471300   -1.65333300    2.91783400
 H                  2.22686700    0.20083800    3.87252300
 H                  2.93589000   -3.48170600    1.80264900
 C                 -3.40257200   -0.83111100    0.84511100
 C                 -4.10353500   -0.31552500   -0.25128300
 C                 -4.07905000   -1.60699300    1.79355600
 C                 -5.45653200   -0.57145400   -0.40249800
 H                 -3.58146300    0.27586600   -0.98757400
 C                 -5.43800400   -1.86667300    1.65732900
 H                 -3.54434200   -1.99017400    2.65347600
 C                 -6.10389600   -1.34403200    0.55688400
 H                 -6.01351700   -0.18908600   -1.24526900
 H                 -5.98026900   -2.45535300    2.38345900
 C                  3.48478700   -0.81324400   -0.88633800
 C                  4.16561100   -0.27748400    0.21285600
 C                  4.19281000   -1.54841300   -1.84314500
 C                  5.53095700   -0.47079900    0.35837100
 H                  3.62204600    0.27736600    0.96262400
 C                  5.56099900   -1.74333500   -1.71580700
 H                  3.64993300   -1.97134100   -2.67771500
 C                  6.21053300   -1.19905500   -0.61249400
 H                  6.07210600   -0.07290100    1.20443900
 H                  6.12563100   -2.30464300   -2.44653900
 C                 -4.06050700   -1.77960900   -3.39598500
 H                 -4.71777800   -2.32636300   -2.71619100
 H                 -4.48600800   -0.78576900   -3.55311300
 H                 -4.08239800   -2.29846500   -4.36020900
 C                  3.44624100    5.74481100    0.12416200
 H                  2.68554600    6.42368100    0.51731400
 H                  4.28834100    5.75691300    0.82468900
 H                  3.80421800    6.15008800   -0.82470000
 C                 -3.92537000    5.55436200   -0.29829500
 H                 -3.22960300    6.27724700   -0.73131600
 H                 -4.74891400    5.42809300   -1.00948300
 H                 -4.34242800    5.98919900    0.61241700
 C                  4.15871900   -1.68954400    3.46297000
 H                  4.53995400   -0.68290000    3.64897600
 H                  4.19596900   -2.23319900    4.41288600
 H                  4.84044400   -2.18782300    2.77123600
 N                 -7.54733800   -1.61906600    0.39761100
 N                  7.66314800   -1.40531900   -0.46207600
 O                  8.20151600   -0.95762600    0.54426200
 O                  8.24791700   -2.01549200   -1.34929000
 O                 -8.10434900   -1.16703800   -0.59455200
 O                 -8.09761800   -2.28518200    1.26527000
 
90
5 dimer conf 2
 C                  1.71947400    1.36741800   -0.16657700
 N                  0.43965600    1.33071100   -0.33088900
 H                 -1.01033200   -0.05705300   -0.18011300
 C                 -1.90901400   -1.89286900   -0.39424600
 N                 -1.91655200   -0.52779000   -0.19749700
 H                  1.99165700    3.21904900   -0.91091700
 C                 -3.03643900    0.33406300   -0.16031000
 C                 -4.10737200    0.18272900   -1.04333900
 C                 -3.03833400    1.40427200    0.73205200
 C                 -5.15986500    1.08739600   -1.01899700
 H                 -4.11344400   -0.64323500   -1.74231300
 C                 -4.08434200    2.31934200    0.72903200
 H                 -2.20912500    1.52550400    1.41761700
 C                 -5.16778600    2.17524600   -0.13879300
 H                 -5.98946000    0.94908900   -1.70464100
 H                 -4.05648900    3.15706500    1.41737700
 C                 -0.29358300    2.49574800   -0.65173200
 C                 -1.11428000    2.49205700   -1.78500100
 C                 -0.34844600    3.59656300    0.21257300
 C                 -1.98377800    3.54564900   -2.02967200
 H                 -1.09277000    1.63657300   -2.44871600
 C                 -1.23032300    4.64334200   -0.03967300
 H                  0.26700400    3.60643600    1.10528100
 C                 -2.07282700    4.63185700   -1.15383400
 H                 -2.62925100    3.50744100   -2.90043100
 H                 -1.27805500    5.47406100    0.65670100
 N                 -2.84501600   -2.75306500   -0.19329800
 N                  2.49267100    2.46696200   -0.45462800
 C                 -4.05213800   -2.45756700    0.45291000
 C                 -4.11458700   -1.78733600    1.68383700
 C                 -5.24800400   -2.90880500   -0.11630000
 C                 -5.33770600   -1.54396000    2.29318700
 H                 -3.19907000   -1.44530600    2.15043200
 C                 -6.46910400   -2.64348700    0.49419400
 H                 -5.20275900   -3.45078400   -1.05366200
 C                 -6.54017700   -1.95312800    1.70670500
 H                 -5.36050200   -1.01207400    3.23919900
 H                 -7.38440100   -2.98348900    0.02011700
 C                  3.71708200    2.82992000    0.16407900
 C                  3.99092200    2.51473400    1.49622400
 C                  4.66031900    3.54532900   -0.57531200
 C                  5.20638200    2.88331800    2.06185200
 H                  3.25736800    1.98286700    2.08860500
 C                  5.86145000    3.92981000    0.01038100
 H                  4.45245600    3.79038600   -1.61090700
 C                  6.16440700    3.59474800    1.33367800
 H                  5.40614100    2.62451000    3.09606000
 H                  6.58129200    4.48898800   -0.57744400
 C                  2.40228200    0.11375900    0.25382900
 C                  1.73800100   -0.76083100    1.11938700
 C                  3.66083800   -0.23399500   -0.24943400
 C                  2.31880100   -1.96529100    1.48584400
 H                  0.76053400   -0.49115400    1.49557400
 C                  4.25799300   -1.43283300    0.11562700
 H                  4.17109600    0.42608300   -0.93726400
 C                  3.57657700   -2.27734200    0.98348300
 H                  1.81771000   -2.66075400    2.14320600
 H                  5.22400200   -1.72506000   -0.27043800
 C                 -0.60465700   -2.41166300   -0.90370700
 C                  0.17868600   -1.65416100   -1.78016400
 C                 -0.14662700   -3.66417500   -0.47814100
 C                  1.41751700   -2.11549800   -2.19985700
 H                 -0.17325500   -0.69206900   -2.12319400
 C                  1.09614400   -4.13327400   -0.87651800
 H                 -0.77390300   -4.24776300    0.18259100
 C                  1.86527900   -3.34140300   -1.72570300
 H                  2.04190300   -1.53964800   -2.86702600
 H                  1.48581400   -5.07829600   -0.52569300
 C                 -7.86179700   -1.68557400    2.38159000
 H                 -8.05414000   -2.40996800    3.18065600
 H                 -7.88255000   -0.69027200    2.83358400
 H                 -8.68975100   -1.75209800    1.67231000
 C                 -6.31949800    3.14835900   -0.12501800
 H                 -6.54726200    3.51146900   -1.13152600
 H                 -7.22931600    2.67893300    0.26285700
 H                 -6.09969200    4.01327000    0.50441100
 C                 -3.08774300    5.72183900   -1.38026600
 H                 -3.14215200    6.00507500   -2.43435200
 H                 -4.08580600    5.38401200   -1.08136000
 H                 -2.85119000    6.61569100   -0.79964100
 C                  7.48979400    3.96616100    1.94751100
 H                  7.39923800    4.12104900    3.02475700
 H                  8.22821600    3.17265500    1.79128300
 H                  7.89146300    4.87992400    1.50463200
 N                  4.20483000   -3.55370900    1.38473100
 N                  3.21503600   -3.79374500   -2.10421500
 O                  3.61882800   -4.84558800   -1.62519300
 O                  3.86693500   -3.07862700   -2.85906300
 O                  5.38498400   -3.71363800    1.11052700
 O                  3.50216400   -4.36707800    1.97256300
 
90
5 dimer conf 3
 C                 -2.10159400   -0.15251300   -0.47773600
 N                 -1.35284200   -1.18380700   -0.71609600
 H                  0.53096600   -1.10130500   -0.73723300
 C                  2.09941900    0.15237500   -0.47585500
 N                  1.35079300    1.18386900   -0.71380000
 H                 -0.53298500    1.10125300   -0.73761800
 C                  1.71290200    2.49153200   -0.34678600
 C                  2.05695400    2.84178000    0.96503600
 C                  1.59443500    3.51260900   -1.29759000
 C                  2.29650600    4.17056400    1.30233500
 H                  2.11725500    2.07058100    1.72361000
 C                  1.84369900    4.83476000   -0.95179800
 H                  1.28914700    3.25298300   -2.30441800
 C                  2.20169000    5.19178000    0.35298500
 H                  2.55477400    4.41754600    2.32705200
 H                  1.74437900    5.60730000   -1.70736300
 C                 -1.71449100   -2.49160900   -0.34903000
 C                 -2.05813200   -2.84195900    0.96288700
 C                 -1.59572100   -3.51264900   -1.29980900
 C                 -2.29697100   -4.17082800    1.30028800
 H                 -2.11863700   -2.07076000    1.72144300
 C                 -1.84425700   -4.83492800   -0.95390600
 H                 -1.29064700   -3.25295900   -2.30668100
 C                 -2.20181500   -5.19204800    0.35095300
 H                 -2.55490300   -4.41789000    2.32507300
 H                 -1.74457500   -5.60744400   -1.70943600
 N                  1.55609800   -1.08674500   -0.60924100
 N                 -1.55828400    1.08670200   -0.61082200
 C                  2.24204700   -2.31528600   -0.75172600
 C                  1.70915300   -3.45550000   -0.14362100
 C                  3.40911100   -2.43459500   -1.51020300
 C                  2.34304700   -4.68398700   -0.28476000
 H                  0.79486500   -3.37702300    0.43103600
 C                  4.04644000   -3.66579700   -1.62295900
 H                  3.81271100   -1.56961100   -2.02025400
 C                  3.53010600   -4.81232500   -1.01295900
 H                  1.90678900   -5.55773900    0.18753800
 H                  4.95356800   -3.73779700   -2.21368100
 C                 -2.24352900    2.31556000   -0.75302500
 C                 -1.71030300    3.45487400   -0.14034600
 C                 -3.41138200    2.43648500   -1.50753000
 C                 -2.34419700    4.68235500   -0.27604000
 H                 -0.79785900    3.37325100    0.43681500
 C                 -4.04990400    3.66916500   -1.61506600
 H                 -3.81901200    1.57228100   -2.01564500
 C                 -3.53187200    4.81336700   -1.00552900
 H                 -1.91031200    5.55386600    0.20306000
 H                 -4.96096000    3.74155200   -2.19933200
 C                 -3.52059300   -0.24852800   -0.01307700
 C                 -3.94112900    0.47105000    1.10936800
 C                 -4.42195600   -1.08164700   -0.68142200
 C                 -5.24515600    0.35677800    1.56976300
 H                 -3.24512200    1.12463300    1.61885800
 C                 -5.73351800   -1.19362200   -0.24245400
 H                 -4.09214800   -1.64543000   -1.54383400
 C                 -6.12287100   -0.47324900    0.88133400
 H                 -5.59062800    0.89868300    2.43847700
 H                 -6.44919000   -1.82655400   -0.74723500
 C                  3.51863100    0.24786000   -0.01173600
 C                  3.93935200   -0.47223800    1.11030900
 C                  4.42010000    1.08070900   -0.68029600
 C                  5.24369000   -0.35879700    1.57005300
 H                  3.24320900   -1.12551700    1.61999900
 C                  5.73193500    1.19188300   -0.24195600
 H                  4.09015700    1.64491300   -1.54238000
 C                  6.12150300    0.47090200    0.88137400
 H                  5.58930300   -0.90103000    2.43851000
 H                  6.44768200    1.82459800   -0.74690300
 C                  4.23823200   -6.13880300   -1.12075700
 H                  4.92969700   -6.28399500   -0.28369400
 H                  3.52963800   -6.97007400   -1.10712500
 H                  4.82154800   -6.20450900   -2.04180900
 C                  2.49092300    6.62625300    0.71625800
 H                  3.53653500    6.88108900    0.51200700
 H                  1.86937100    7.31599400    0.14023000
 H                  2.31066900    6.81216900    1.77733400
 C                 -2.49041700   -6.62659700    0.71443100
 H                 -3.53714500   -6.88050400    0.51477500
 H                 -1.87201400   -7.31631000    0.13501700
 H                 -2.30549200   -6.81349100    1.77454400
 C                 -4.21465600    6.15133200   -1.13471200
 H                 -5.14765700    6.06785700   -1.69496700
 H                 -4.44915900    6.57269500   -0.15270000
 H                 -3.57592800    6.87305200   -1.65327900
 N                 -7.51542500   -0.59287900    1.35908400
 N                  7.51441800    0.58950200    1.35835800
 O                  8.26992700    1.32085800    0.73044800
 O                  7.83097200   -0.05050900    2.35346500
 O                 -7.83142700    0.04546500    2.35542800
 O                 -8.27118000   -1.32352200    0.73062000
 
90
5 dimer conf 4
 C                  2.24085700    0.53152500    1.69233100
 N                  3.04434700    1.51265100    1.11908900
 H                  4.03019000    1.28748900    1.18542600
 C                 -2.25244200   -0.30522900   -1.14109600
 N                 -1.09495400   -0.12010500   -1.66838000
 H                 -3.99901200    0.50054800   -0.52230600
 C                 -0.11766000   -1.11503600   -1.77202000
 C                  0.60960700   -1.23215300   -2.96356600
 C                  0.27628400   -1.90387400   -0.67982000
 C                  1.68171700   -2.11448100   -3.05704100
 H                  0.32820500   -0.61538400   -3.80913600
 C                  1.35822200   -2.76800200   -0.77878100
 H                 -0.25354000   -1.80513100    0.25667200
 C                  2.08270400   -2.89540900   -1.96886000
 H                  2.22800500   -2.18478500   -3.99207800
 H                  1.65971100   -3.33820700    0.09355700
 C                  2.69988400    2.19030500   -0.08871700
 C                  1.97256800    1.54721600   -1.08980200
 C                  3.12001900    3.50569900   -0.28372100
 C                  1.65632200    2.22134400   -2.26174800
 H                  1.65272000    0.52303900   -0.95341100
 C                  2.80570300    4.16801000   -1.46745700
 H                  3.68055600    4.00684200    0.49725000
 C                  2.06025200    3.54319000   -2.47204600
 H                  1.08312100    1.70454200   -3.02291700
 H                  3.13619900    5.19184000   -1.60652100
 N                 -3.07265100    0.75140900   -0.83067500
 N                  2.67199600   -0.60665600    2.10456000
 C                 -2.78680300    2.12823400   -0.76057800
 C                 -1.56867400    2.69314500   -1.14590700
 C                 -3.77944200    2.96008300   -0.22335500
 C                 -1.35101600    4.05549500   -0.96344100
 H                 -0.79941500    2.06259100   -1.55184700
 C                 -3.54532800    4.31614200   -0.05338400
 H                 -4.72558500    2.53499400    0.09599900
 C                 -2.32257300    4.89411100   -0.41616100
 H                 -0.38515200    4.46218800   -1.24412600
 H                 -4.32132700    4.93118500    0.38887200
 C                  3.96176700   -1.05286800    1.76903900
 C                  4.83351000   -1.47018100    2.78191700
 C                  4.37637000   -1.18066100    0.43339000
 C                  6.09053700   -1.97509900    2.46739200
 H                  4.51095800   -1.38906400    3.81309000
 C                  5.63048600   -1.70142400    0.13386200
 H                  3.70186800   -0.89792400   -0.36517600
 C                  6.51305700   -2.10520400    1.14046700
 H                  6.75344300   -2.28208800    3.26988200
 H                  5.92589200   -1.79848200   -0.90587400
 C                  0.81385900    0.87259500    1.95241600
 C                  0.33365400    2.18567500    1.89325200
 C                 -0.06455400   -0.16342300    2.29811700
 C                 -1.00094600    2.46354100    2.15921200
 H                  0.99785200    2.99597900    1.63150900
 C                 -1.40182500    0.09412600    2.54190900
 H                  0.33336100   -1.16493700    2.38006300
 C                 -1.85103100    1.40970900    2.46337600
 H                 -1.39151500    3.46891300    2.09702400
 H                 -2.08858400   -0.69782700    2.80330300
 C                 -2.86574600   -1.63934100   -0.83868200
 C                 -2.73116700   -2.68628300   -1.75899400
 C                 -3.57545500   -1.85092000    0.34936100
 C                 -3.28626400   -3.92949800   -1.49757500
 H                 -2.18632000   -2.52390800   -2.67868800
 C                 -4.12864000   -3.09603000    0.62721600
 H                 -3.68676400   -1.05042700    1.07033900
 C                 -3.97098500   -4.11684100   -0.30082100
 H                 -3.19687100   -4.74834400   -2.19695500
 H                 -4.67111900   -3.28156200    1.54345500
 C                 -2.07779200    6.37056500   -0.23514400
 H                 -2.57420700    6.95268400   -1.01892300
 H                 -2.46398700    6.72387000    0.72459900
 H                 -1.01145300    6.60209300   -0.27847500
 C                  3.25126500   -3.84270000   -2.06324200
 H                  3.86291900   -3.63155800   -2.94308700
 H                  3.88984700   -3.76908600   -1.17950200
 H                  2.91266300   -4.88152900   -2.13774400
 C                  1.68306600    4.26795900   -3.73893100
 H                  1.98729700    3.70219800   -4.62396900
 H                  0.59924700    4.40828200   -3.80136200
 H                  2.15260400    5.25201600   -3.78997300
 C                  7.85833800   -2.69805400    0.80578800
 H                  8.22706700   -2.32989900   -0.15421600
 H                  8.60083200   -2.45628000    1.56982100
 H                  7.80222400   -3.79006800    0.73877400
 N                 -3.27249000    1.68850900    2.68879400
 N                 -4.55440800   -5.44359900   -0.01129400
 O                 -5.14124100   -5.58579200    1.05383800
 O                 -4.41455300   -6.32088700   -0.85397700
 O                 -4.07033500    0.77049600    2.48503500
 O                 -3.59200200    2.81043200    3.04923700
 
90
5 dimer conf 5
 C                 -2.10098400   -0.15253600   -0.47402200
 N                 -1.55746500    1.08661100   -0.60655800
 H                 -0.53213400    1.10126000   -0.73298600
 C                  2.10072300    0.15273300   -0.47338100
 N                  1.55711400   -1.08637000   -0.60595500
 H                  0.53182200   -1.10091800   -0.73269300
 C                  2.24266700   -2.31494400   -0.74983600
 C                  1.71014500   -3.45528900   -0.14144900
 C                  3.40870100   -2.43434700   -1.50974000
 C                  2.34341100   -4.68385900   -0.28378400
 H                  0.79657600   -3.37667500    0.43434200
 C                  4.04554200   -3.66579000   -1.62368100
 H                  3.81200600   -1.56934400   -2.01998900
 C                  3.52962400   -4.81230800   -1.01351400
 H                  1.90744700   -5.55764600    0.18875200
 H                  4.95195500   -3.73785200   -2.21547400
 C                 -2.24309000    2.31517000   -0.75007200
 C                 -3.40931000    2.43463600   -1.50968100
 C                 -1.71048900    3.45544800   -0.14161900
 C                 -4.04625000    3.66606300   -1.62326000
 H                 -3.81268300    1.56969800   -2.01998500
 C                 -2.34385900    4.68400400   -0.28360000
 H                 -0.79678300    3.37679200    0.43394900
 C                 -3.53025800    4.81250800   -1.01302300
 H                 -4.95280700    3.73817100   -2.21482600
 H                 -1.90783700    5.55773600    0.18898600
 N                  1.35183000    1.18428700   -0.71013600
 N                 -1.35207000   -1.18400700   -0.71106700
 C                  1.71482700    2.49190200   -0.34375300
 C                  1.59512800    3.51296500   -1.29437200
 C                  2.06121100    2.84206500    0.96750800
 C                  1.84557300    4.83505700   -0.94906000
 H                  1.28791600    3.25348400   -2.30065000
 C                  2.30196500    4.17071600    1.30432600
 H                  2.12240100    2.07086500    1.72601100
 C                  2.20603100    5.19194100    0.35505000
 H                  1.74517300    5.60759700   -1.70447100
 H                  2.56206200    4.41763400    2.32860100
 C                 -1.71478300   -2.49168700   -0.34464300
 C                 -1.59507700   -3.51271000   -1.29530400
 C                 -2.06079100   -2.84194100    0.96669400
 C                 -1.84511500   -4.83486400   -0.94994200
 H                 -1.28814900   -3.25314600   -2.30164600
 C                 -2.30113200   -4.17065600    1.30356000
 H                 -2.12198300   -2.07076200    1.72521800
 C                 -2.20515900   -5.19185000    0.35425600
 H                 -1.74469900   -5.60737500   -1.70538000
 H                 -2.56092600   -4.41764500    2.32789500
 C                 -3.52080700   -0.24804000   -0.01179200
 C                 -4.42137800   -1.08083200   -0.68164000
 C                 -3.94305000    0.47200300    1.10971100
 C                 -5.73381100   -1.19199500   -0.24510900
 H                 -4.09025400   -1.64500700   -1.54329300
 C                 -5.24802000    0.35857900    1.56764700
 H                 -3.24758900    1.12523100    1.62040400
 C                 -6.12491200   -0.47106100    0.87772300
 H                 -6.44887300   -1.82468800   -0.75106000
 H                 -5.59482000    0.90079500    2.43564600
 C                  3.52065200    0.24806100   -0.01143100
 C                  4.42117800    1.08079500   -0.68141300
 C                  3.94305400   -0.47212500    1.10991900
 C                  5.73372000    1.19176100   -0.24516200
 H                  4.08993500    1.64508200   -1.54294700
 C                  5.24814000   -0.35890000    1.56757600
 H                  3.24762500   -1.12531100    1.62071000
 C                  6.12498100    0.47068900    0.87752600
 H                  6.44874800    1.82440600   -0.75122100
 H                  5.59506500   -0.90123000    2.43545300
 C                  2.49680900    6.62621900    0.71789600
 H                  3.54423300    6.87808800    0.51929000
 H                  1.88030500    7.31663100    0.13731300
 H                  2.31102200    6.81416700    1.77768100
 C                  4.23673300   -6.13923400   -1.12256600
 H                  4.91514200   -6.29341500   -0.27648200
 H                  3.52639500   -6.96919300   -1.12696600
 H                  4.83356700   -6.19789600   -2.03533600
 C                 -4.23745900    6.13941600   -1.12168200
 H                 -4.91536500    6.29360400   -0.27519700
 H                 -3.52714200    6.96939200   -1.12652400
 H                 -4.83483500    6.19804600   -2.03409900
 C                 -2.49546600   -6.62620700    0.71716300
 H                 -3.54285200   -6.87837700    0.51873900
 H                 -1.87886500   -7.31644800    0.13647800
 H                 -2.30944200   -6.81409400    1.77691700
 N                 -7.51849300   -0.58962700    1.35278500
 N                  7.51868200    0.58904600    1.35228600
 O                  7.83672100   -0.05107400    2.34684300
 O                  8.27328200    1.32036000    0.72324200
 O                 -8.27314500   -1.32098600    0.72385400
 O                 -7.83638700    0.05037800    2.34746100
 
 

