12
PhI, -527.964698
 I                  0.00000000    0.00000000    1.55365000
 C                  0.00000000    0.00000000   -0.54878100
 C                  0.00000000    1.22422500   -1.24264500
 C                  0.00000000   -1.22422500   -1.24264500
 C                  0.00000000    1.21580200   -2.64884800
 H                  0.00000000    2.17735600   -0.69060900
 C                  0.00000000   -1.21580200   -2.64884800
 H                  0.00000000   -2.17735600   -0.69060900
 C                  0.00000000    0.00000000   -3.35441700
 H                  0.00000000    2.17347900   -3.19452900
 H                  0.00000000   -2.17347900   -3.19452900
 H                  0.00000000    0.00000000   -4.45607100
 92
Complex 5, -3883.015418
 Ge                 4.30099900    4.34988200   16.89462900
 N                  2.37735300    3.84046300   16.75934800
 C                  4.39918700    2.71807800   15.90191300
 N                  7.00135800    3.26240700   16.09792300
 C                  2.06737800    2.65424700   16.18551900
 C                  1.40796600    4.59600000   17.50224700
 N                  5.35538900    1.97967100   15.19823000
 N                  3.19210900    2.04947200   15.68854100
 C                  6.70008400    2.36658400   15.21092100
 C                  8.23050800    3.95370700   16.13809100
 C                  0.77210500    1.95439200   16.23178100
 C                  0.92315800    5.81499400   16.95372700
 C                  0.99707100    4.14686200   18.78607400
 C                  4.74043900    0.87947000   14.59217600
 C                  3.40796700    0.92051300   14.87384800
 C                  7.59016900    1.82691400   14.14080700
 C                  9.10753100    3.70544000   17.23806100
 C                  8.54449100    4.94627100   15.16840700
 C                 -0.45340900    2.64368000   16.04259600
 C                  0.72839000    0.57080200   16.55214700
 C                  0.02654400    6.58365500   17.72518400
 C                  1.32727000    6.30841500   15.56138300
 C                  0.08926700    4.94573000   19.51206400
 C                  1.51267900    2.85156600   19.41753500
 H                  5.30672000    0.14233700   14.01563600
 H                  2.59692000    0.26114900   14.55449400
 C                  8.92807900    1.47867500   14.43660100
 C                  7.14155400    1.77667000   12.79911800
 C                 10.28655600    4.46419400   17.34870300
 C                  8.73877800    2.63486400   18.26621500
 C                  9.73476000    5.68914400   15.33121400
 C                  7.64231500    5.24981300   13.97003400
 H                 -0.43822800    3.71300200   15.78401500
 C                 -1.67646500    1.97017100   16.17422900
 C                 -0.49803100   -0.09847800   16.67038200
 H                  1.66630900    0.03063900   16.76019300
 H                 -0.34768400    7.53795500   17.31961600
 C                 -0.39098500    6.15696400   18.99392400
 H                  1.91916500    5.50732800   15.07051300
 C                  2.21766300    7.56316200   15.66300400
 C                  0.10101200    6.60160100   14.67357000
 H                 -0.23247000    4.61445100   20.51309400
 H                  2.13471900    2.31302800   18.67246900
 C                  0.34681500    1.92720000   19.82663600
 C                  2.41572900    3.16141700   20.62796600
 H                  9.27892000    1.51504900   15.48043000
 C                  9.79703600    1.08246900   13.40821100
 C                  8.01422500    1.37972000   11.77423900
 H                  6.11148200    2.08733500   12.55756900
 H                 10.97697900    4.27745500   18.18587300
 C                 10.60134600    5.45953200   16.40690200
 H                  8.20717100    1.82275600   17.71887300
 C                  7.76287500    3.21662700   19.31056600
 C                  9.95158200    2.00511400   18.97042500
 H                  9.98006600    6.46826900   14.59003600
 H                  6.78831200    4.54036300   13.97643300
 C                  7.04712300    6.66828100   14.06721900
 C                  8.41012200    5.06402300   12.64432400
 H                 -2.61704400    2.52345800   16.02389700
 C                 -1.70703200    0.59729300   16.48395200
 H                 -0.50992000   -1.16811100   16.93494500
 H                 -1.09195600    6.77115000   19.58172500
 H                  2.54549800    7.89239900   14.65444600
 H                  3.12108800    7.37578900   16.27876000
 H                  1.65501600    8.40123300   16.12906200
 H                 -0.58105700    5.72917700   14.60216100
 H                  0.42829700    6.86433600   13.64620600
 H                 -0.48647400    7.46004400   15.06207200
 H                 -0.39055200    1.80888800   19.00585200
 H                 -0.18876500    2.33219700   20.71165100
 H                  0.72751700    0.92155200   20.10281000
 H                  3.28284400    3.78898600   20.33386700
 H                  2.80227700    2.22168300   21.07564800
 H                  1.84771300    3.70438700   21.41366400
 H                 10.83683000    0.81027100   13.64828400
 C                  9.34322700    1.03195400   12.07685400
 H                  7.65912900    1.35767600   10.73158800
 H                 11.52588200    6.04936600   16.51176100
 H                  6.85344100    3.63389500   18.83291100
 H                  8.26128600    4.03391100   19.87578300
 H                  7.45014100    2.43680900   20.03715100
 H                 10.71706600    1.65274600   18.24721300
 H                  9.62579700    1.13720600   19.57923700
 H                 10.44056900    2.72157000   19.66372000
 H                  6.45739800    6.79450500   14.99927400
 H                  6.37880300    6.87119600   13.20359500
 H                  7.85045200    7.43587500   14.06159100
 H                  8.95219900    4.09534900   12.62010900
 H                  9.15670100    5.87476200   12.50376100
 H                  7.71514900    5.09889000   11.77862000
 H                 -2.67037900    0.07340900   16.58709200
 H                 10.03058800    0.72705900   11.27166600
 92
 TS for the degenerate exchange in complex 5, -3883.010665
 0 1
 Ge                 4.72239100    4.13447800   16.76191100
 N                  2.42775000    3.72265900   16.72671700
 C                  4.38621500    2.59677800   15.72284000
 N                  6.74456400    3.31608800   15.92184900
 C                  2.07923900    2.59095400   16.13555500
 C                  1.54214500    4.48145300   17.53776900
 N                  5.30889600    1.87568400   14.97690700
 N                  3.16164500    1.96931400   15.53747600
 C                  6.61731100    2.31895700   15.06080500
 C                  7.93637300    4.07744800   16.05779600
 C                  0.76138200    1.91375900   16.17367700
 C                  1.15255200    5.77551400   17.08622900
 C                  1.13524100    4.00185900   18.81486800
 C                  4.65551200    0.80075400   14.34899400
 C                  3.33162200    0.87048700   14.67722300
 C                  7.64609900    1.78265700   14.13906400
 C                  8.66430600    3.99113900   17.27890200
 C                  8.33230100    4.98560300   15.03539300
 C                 -0.44047300    2.64886500   16.03033100
 C                  0.68789500    0.52549300   16.45155200
 C                  0.33352900    6.56261100   17.92072000
 C                  1.58993700    6.32709400   15.72605600
 C                  0.31455100    4.82780100   19.61104900
 C                  1.58658900    2.65061000   19.37418900
 H                  5.18361900    0.06942500   13.73037700
 H                  2.49928100    0.23532900   14.36072000
 C                  8.97744600    1.57873900   14.57608600
 C                  7.33024200    1.56272600   12.77459700
 C                  9.79739700    4.81190700   17.44862700
 C                  8.25200100    3.03481600   18.40106900
 C                  9.47531800    5.78315000   15.25286100
 C                  7.55162300    5.15443200   13.72969600
 H                 -0.39331200    3.72756500   15.81424900
 C                 -1.68145200    2.00650800   16.15538300
 C                 -0.55633600   -0.11132900   16.57358600
 H                  1.61543900   -0.04583100   16.61996400
 H                  0.02866000    7.56569900   17.57872800
 C                 -0.08895900    6.09800800   19.17504900
 H                  2.14971500    5.52866100   15.19550000
 C                  2.54034800    7.52807700   15.90216400
 C                  0.38473900    6.72419900   14.85106000
 H                  0.00061600    4.46762200   20.60485400
 H                  2.15687800    2.11223700   18.58980200
 C                  0.38174700    1.77556100   19.77660800
 C                  2.54261000    2.85168900   20.56709300
 H                  9.23030300    1.74512900   15.63481600
 C                  9.96332200    1.16095200   13.66980100
 C                  8.31983700    1.14087500   11.87389600
 H                  6.31115700    1.77180600   12.41062400
 H                 10.36410500    4.75358200   18.39276100
 C                 10.20742100    5.70346400   16.44613200
 H                  7.41379400    2.40996500   18.02737900
 C                  7.74466600    3.82038800   19.62661600
 C                  9.40187500    2.09365200   18.81116500
 H                  9.78581800    6.49446300   14.46956500
 H                  6.73550000    4.40318200   13.70126900
 C                  6.88602700    6.54397200   13.66870800
 C                  8.45757000    4.92392300   12.50240800
 H                 -2.60853000    2.58961700   16.03828900
 C                 -1.74495400    0.62643000   16.42495000
 H                 -0.59762200   -1.18765500   16.80554800
 H                 -0.72715500    6.72792300   19.81518400
 H                  2.90590300    7.88480800   14.91580500
 H                  3.41986400    7.26275200   16.52379400
 H                  2.01550200    8.37451700   16.39652800
 H                 -0.32029400    5.87875600   14.70880700
 H                  0.72844800    7.05450300   13.84855500
 H                 -0.18279600    7.56616600   15.30129900
 H                 -0.37661000    1.72723200   18.96776100
 H                 -0.11447700    2.17649700   20.68614900
 H                  0.71147100    0.74104500   20.00919300
 H                  3.43769000    3.43832800   20.27034900
 H                  2.88440200    1.87187600   20.96269700
 H                  2.03424300    3.39361500   21.39328400
 H                 10.99455800    1.00427300   14.02366600
 C                  9.63915800    0.93833100   12.31811700
 H                  8.06298300    0.98895200   10.81327000
 H                 11.09441200    6.33944000   16.59663100
 H                  6.90109300    4.48966300   19.36032300
 H                  8.55813600    4.44852100   20.05096400
 H                  7.40101300    3.12598300   20.42230700
 H                  9.80324200    1.52692100   17.94525700
 H                  9.04832700    1.36036600   19.56573800
 H                 10.24391700    2.65694800   19.26648800
 H                  6.19118900    6.69510000   14.52218200
 H                  6.30950700    6.65884900   12.72645100
 H                  7.65028400    7.34993200   13.70024800
 H                  9.04186900    3.98488700   12.59694600
 H                  9.17649300    5.76148900   12.37652800
 H                  7.85095200    4.86661600   11.57402800
 H                 -2.72185700    0.12799900   16.52828600
 H                 10.41786900    0.61462800   11.60937500
 104
 TS1,-4410.946115
 Ge                 4.78855400    4.70068500   15.64915400
 N                  1.97731900    3.92963800   16.23905300
 C                  4.20226500    2.87340500   15.21984100
 N                  6.57309000    3.68562900   15.14284200
 C                  1.87520500    2.70000500   15.85137600
 C                  1.17551300    4.48617800   17.25916300
 N                  5.07707800    2.14756200   14.43308600
 N                  2.99124200    2.23455200   15.10584700
 C                  6.40748200    2.55087400   14.46474500
 C                  7.87894600    4.12292400   15.57223000
 C                  0.84038700    1.68998200   16.22826600
 C                  0.44746200    5.67613000   16.96329200
 C                  1.19242900    3.94444000   18.57745200
 C                  4.41203900    1.05614000   13.84632300
 C                  3.11489300    1.12304300   14.26223700
 C                  7.45352700    1.68842000   13.85916400
 C                  8.16536700    4.04976000   16.96795800
 C                  8.86713000    4.57051900   14.65068200
 C                 -0.51548800    2.06865400   16.37429200
 C                  1.22254300    0.36665700   16.56122200
 C                 -0.35769800    6.23898300   17.97109700
 C                  0.54861400    6.28511400   15.56714500
 C                  0.38322000    4.55795400   19.55613200
 C                  2.14299900    2.82114900   19.00132600
 H                  4.91318100    0.32720100   13.20503000
 H                  2.26657200    0.47488900   14.02591900
 C                  8.58837900    1.27909600   14.60153000
 C                  7.33319100    1.29089800   12.50439100
 C                  9.45174000    4.43056000   17.40711000
 C                  7.19204400    3.50869400   18.02505200
 C                 10.13074900    4.94960700   15.14698600
 C                  8.61072800    4.70785300   13.15204000
 H                 -0.82477100    3.09934100   16.14497300
 C                 -1.46589500    1.13660100   16.81665700
 C                  0.26872000   -0.56052500   17.00746900
 H                  2.28357300    0.07358100   16.51274700
 H                 -0.94063800    7.14720200   17.75407500
 C                 -0.40629400    5.67748100   19.25804900
 H                  1.60185200    6.12706700   15.23860200
 C                  0.27893000    7.79616300   15.52707900
 C                 -0.37702200    5.56332400   14.56602600
 H                  0.39413100    4.15933400   20.58381700
 H                  2.57804800    2.34623600   18.10038200
 C                  1.43110800    1.71954200   19.80856600
 C                  3.33077800    3.42439900   19.77760200
 H                  8.69856500    1.58586200   15.65304100
 C                  9.56779500    0.47295400   14.00046100
 C                  8.32515900    0.49840600   11.90757100
 H                  6.46886400    1.63840000   11.91457900
 H                  9.68826200    4.36315200   18.48104700
 C                 10.43091900    4.87978100   16.51301700
 H                  6.22786200    3.25095600   17.53562200
 C                  6.90443900    4.56809600   19.10692200
 C                  7.73443100    2.21415800   18.66471500
 H                 10.89180400    5.31369500   14.43848900
 H                  7.68098100    4.16189800   12.91178300
 C                  8.40913500    6.19692300   12.80388000
 C                  9.72315400    4.08247100   12.28834300
 H                 -2.51843300    1.44323400   16.91976800
 C                 -1.07939100   -0.17992400   17.12994700
 H                  0.58385300   -1.58156600   17.27495400
 H                 -1.03862200    6.13234000   20.03710300
 H                  0.53871000    8.19235100   14.52436700
 H                  0.88811600    8.34096100   16.27716200
 H                 -0.79208200    8.02969300   15.70932300
 H                 -0.15817300    4.47697200   14.49745500
 H                 -0.25839600    5.99563900   13.54916300
 H                 -1.44044400    5.68133000   14.86910300
 H                  0.50172800    1.38494300   19.30157800
 H                  1.15881000    2.07392400   20.82484900
 H                  2.09565100    0.83940000   19.93547600
 H                  3.83710400    4.20371600   19.16950300
 H                  4.07426700    2.63755500   20.03223100
 H                  2.98951000    3.89666800   20.72409900
 H                 10.43961100    0.15104100   14.59131400
 C                  9.44212500    0.08153500   12.65516900
 H                  8.22827200    0.21207100   10.84827900
 H                 11.42619500    5.17606100   16.88098600
 H                  6.42201500    5.46751400   18.67174900
 H                  7.83973500    4.89157700   19.60938600
 H                  6.23592900    4.15555500   19.88952300
 H                  7.93539400    1.43182300   17.90306500
 H                  6.99594200    1.80520900   19.38631400
 H                  8.67863700    2.40097800   19.21855200
 H                  7.59597700    6.65313100   13.40959600
 H                  8.15502400    6.32489500   11.72987300
 H                  9.34060600    6.76750600   13.00663900
 H                  9.95646300    3.04733400   12.61178100
 H                 10.65968500    4.67723900   12.32446200
 H                  9.39881000    4.04838100   11.22709400
 H                 -1.82876100   -0.90610400   17.48307900
 H                 10.21969200   -0.54192100   12.18624700
 I                  3.96966700    7.49880100   13.60864100
 C                  4.08588600    4.94421500   13.25300800
 C                  2.79286600    4.43671600   12.95024800
 C                  5.12476700    4.71342100   12.31849400
 C                  2.59736200    3.61578500   11.83167500
 H                  1.94782200    4.64936300   13.61836500
 C                  4.91714900    3.89244000   11.19521100
 H                  6.08269600    5.22602800   12.44761100
 C                  3.65992700    3.31122000   10.95178800
 H                  1.58994300    3.20496600   11.64552400
 H                  5.75459500    3.73046500   10.49347300
 H                  3.49340700    2.67396600   10.06944600
 104
 3-coordinate cation A, -4411.023700
 Ge                -0.12245100    0.00010600    0.98951200
 N                 -2.16273700   -0.54374000    0.97793300
 C                 -0.11591100   -1.74073200    0.09633800
 N                  2.38132500   -0.95941100   -0.00402300
 C                 -2.38363000   -1.82640600    0.72521800
 C                 -3.12873800    0.19245500    1.76506000
 N                  0.84001700   -2.58507900   -0.39737600
 N                 -1.26839900   -2.47778100    0.18063300
 C                  2.19150400   -2.13532600   -0.48838200
 C                  3.61673200   -0.26425000   -0.05145700
 C                 -3.58342800   -2.63191300    1.06573100
 C                 -3.77732500    1.30703700    1.16421000
 C                 -3.35057500   -0.16697900    3.11927100
 C                  0.27794500   -3.85051300   -0.62816000
 C                 -1.04157900   -3.78456100   -0.29193700
 C                  3.17716200   -3.04783000   -1.13446900
 C                  4.21328200    0.08835300    1.19445600
 C                  4.19508200    0.15042300   -1.28492700
 C                 -4.89019900   -2.12379200    0.86249700
 C                 -3.42631000   -3.91257100    1.65284100
 C                 -4.74364400    1.99269900    1.92190300
 C                 -3.40047600    1.76272800   -0.24521000
 C                 -4.30742500    0.57694800    3.84281400
 C                 -2.58483300   -1.26485800    3.86461200
 H                  0.86019500   -4.69365400   -1.00849400
 H                 -1.82912300   -4.53763300   -0.36411200
 C                  4.44186700   -3.25028100   -0.53782000
 C                  2.88572900   -3.65119600   -2.38016800
 C                  5.41732800    0.81714200    1.18241300
 C                  3.55456300   -0.26618800    2.52890500
 C                  5.39981500    0.88463600   -1.23779900
 C                  3.55821600   -0.10575600   -2.65280700
 H                 -5.02941200   -1.12522400    0.42319900
 C                 -6.00624500   -2.89222200    1.22231100
 C                 -4.54782500   -4.67677100    2.00666800
 H                 -2.41820200   -4.28837400    1.89037600
 H                 -5.26211400    2.85787800    1.48400600
 C                 -5.01602300    1.62676000    3.24963300
 H                 -2.30037400    1.66590500   -0.30979800
 C                 -3.71142600    3.24140100   -0.52175600
 C                 -4.02095700    0.87242600   -1.34068100
 H                 -4.47882800    0.33502300    4.90367100
 H                 -1.97560700   -1.84964500    3.14272700
 C                 -3.55696000   -2.23341800    4.57614100
 C                 -1.59882100   -0.65654300    4.88388200
 H                  4.67010900   -2.77223700    0.42901600
 C                  5.39299800   -4.06308900   -1.17397300
 C                  3.84290300   -4.45796100   -3.01391500
 H                  1.91560100   -3.45656000   -2.86775200
 H                  5.88278300    1.09554300    2.14178000
 C                  6.01642500    1.21222900   -0.02348300
 H                  2.71796600   -0.96765500    2.32801600
 C                  2.96005900    1.00999100    3.15841300
 C                  4.51924800   -0.96554600    3.50424700
 H                  5.85364400    1.21637000   -2.18593700
 H                  2.63688700   -0.71015300   -2.51501200
 C                  3.12661400    1.22512000   -3.29913900
 C                  4.51844400   -0.87404900   -3.58554400
 H                 -7.01638300   -2.48608900    1.05845000
 C                 -5.84090200   -4.17089600    1.78718100
 H                 -4.40850500   -5.66186700    2.47912000
 H                 -5.75850600    2.19159100    3.83535900
 H                 -3.24181300    3.53763300   -1.48281700
 H                 -3.30235800    3.89237000    0.27842700
 H                 -4.80252000    3.43250900   -0.61387900
 H                 -3.68929300   -0.18474500   -1.26826200
 H                 -3.73339500    1.24644000   -2.34610800
 H                 -5.13152000    0.88991100   -1.27608000
 H                 -4.42162900   -2.50174400    3.93511000
 H                 -3.95374400   -1.77264700    5.50497100
 H                 -3.03263400   -3.16581700    4.87277200
 H                 -0.81634300   -0.04789100    4.38789400
 H                 -1.10929600   -1.46694300    5.46523600
 H                 -2.13312600    0.00512300    5.59821000
 H                  6.37437900   -4.22421900   -0.70115400
 C                  5.09531300   -4.66884000   -2.40891400
 H                  3.61530600   -4.91283500   -3.99092500
 H                  6.95642600    1.78643800   -0.01540500
 H                  2.32681600    1.56667500    2.43664600
 H                  3.77332600    1.69389600    3.48625600
 H                  2.32842500    0.77167600    4.04086600
 H                  4.96458700   -1.88048000    3.05854700
 H                  3.98062500   -1.26058100    4.42843200
 H                  5.35079400   -0.29623200    3.80866700
 H                  2.46589600    1.80089800   -2.62316900
 H                  2.58204600    1.04024200   -4.24950600
 H                  4.01322300    1.85226200   -3.53282700
 H                  4.97050700   -1.75344500   -3.08433200
 H                  5.34584300   -0.21242000   -3.91928000
 H                  3.98671300   -1.22204800   -4.49617600
 H                 -6.72278400   -4.76682700    2.07097800
 H                  5.84778900   -5.30087600   -2.90672200
 I                 -0.88271800    2.99013300    3.04660300
 C                  0.05351400    1.16463700   -0.62763300
 C                 -0.43786300    0.74747100   -1.89041400
 C                  0.50257000    2.49584200   -0.48226600
 C                 -0.54375100    1.65812000   -2.95716000
 H                 -0.80386500   -0.28494200   -2.03094100
 C                  0.39826700    3.40753300   -1.55096500
 H                  0.88832200    2.84186500    0.49036900
 C                 -0.14420300    2.99674100   -2.78140700
 H                 -0.95453100    1.32405000   -3.92429400
 H                  0.72677100    4.44976400   -1.41019700
 H                 -0.24765600    3.71727200   -3.60883500
104
Complex 16, -4411.041824
 Ge                 5.38210700    3.77831800   16.68105000
 C                  4.51759600    2.74981100   15.37060700
 N                  2.48885200    3.84546000   16.56706600
 N                  3.31836800    2.03684300   15.50244700
 N                  5.45428100    1.84378600   14.84114900
 C                  5.27463000    5.63706400   17.23930600
 I                  5.24140100    2.15193900   18.87736900
 C                  1.56980300    4.76116200   17.11043000
 C                  2.22850500    2.65313500   16.12442300
 C                  3.48856800    0.77114200   14.95143900
 C                  6.77792800    2.19266400   14.91131300
 C                  4.78873300    0.63495700   14.55426000
 C                  5.97719100    6.72308100   16.65914900
 C                  4.35811600    5.89182300   18.28507700
 C                  0.90608000    4.57103100   18.35566100
 C                  1.47688300    6.01111600   16.41452800
 C                  0.92949700    1.91834500   16.16964600
 H                  2.66205700    0.06126300   14.84985800
 C                  7.78658900    1.59986000   14.03773200
 N                  6.94710000    3.33406200   15.68142200
 H                  5.29989700   -0.22628200   14.11678100
 C                  5.74734300    8.03083100   17.12359600
 H                  6.69919300    6.56789700   15.84309800
 C                  4.11101500    7.20268700   18.72544400
 H                  3.81455600    5.05220600   18.74531500
 C                  1.09415300    3.32150500   19.22093100
 C                  0.08797100    5.61639900   18.84051200
 C                  2.32208300    6.23494000   15.15678500
 C                  0.63722300    7.01269900   16.93351900
 C                 -0.24722800    2.53894100   15.69354900
 C                  0.85412800    0.62999300   16.74863500
 C                  9.17672800    1.68603900   14.33257500
 C                  7.40619400    1.01499100   12.79453300
 C                  7.97584100    4.29598500   15.42547600
 C                  4.81137800    8.27492100   18.14618600
 H                  6.30114300    8.86780600   16.66949000
 H                  3.36666700    7.37722400   19.52057500
 C                  1.73067400    3.66958900   20.58325300
 C                 -0.24333700    2.58732500   19.45167700
 H                  1.79122300    2.63329300   18.69863900
 C                 -0.06586200    6.81774700   18.13605500
 H                 -0.43304000    5.47845700   19.80268400
 C                  2.59491400    7.71582200   14.85138500
 C                  1.72143300    5.54225300   13.91635900
 H                  3.30300700    5.74895900   15.35456600
 H                  0.54643100    7.97469200   16.40597500
 C                 -1.47497000    1.85993600   15.76016300
 H                 -0.19431100    3.55480900   15.26963200
 C                 -0.37832400   -0.03815800   16.82442900
 H                  1.76614200    0.17038600   17.16809500
 C                 10.13074100    1.19266300   13.43258800
 H                  9.50840500    2.14632400   15.27337800
 C                  8.36738500    0.51059700   11.90989400
 H                  6.34843700    1.01888500   12.48906400
 C                  8.04418200    4.91083900   14.14403400
 C                  8.82363600    4.70729200   16.49645700
 H                  4.62695800    9.30597100   18.48890300
 H                  1.92386200    2.74225900   21.16264900
 H                  1.05104300    4.30940400   21.18582200
 H                  2.69627900    4.20309500   20.47386400
 H                 -0.07091700    1.61353200   19.95668900
 H                 -0.90752300    3.19052100   20.10773200
 H                 -0.78330300    2.39889700   18.50360900
 H                 -0.71468100    7.61447400   18.53357600
 H                  3.37518400    7.79696900   14.06510100
 H                  1.68927500    8.23453000   14.46876100
 H                  2.95238700    8.25920000   15.74965300
 H                  0.70966800    5.94652800   13.69312500
 H                  1.63646400    4.44473100   14.04965500
 H                  2.36438600    5.72145000   13.02758200
 C                 -1.54221100    0.57080500   16.31960400
 H                 -2.38651300    2.34460500   15.37639900
 H                 -0.43178700   -1.03569600   17.28886700
 C                  9.73821900    0.59202700   12.22111400
 H                 11.19980200    1.27466200   13.68585100
 H                  8.04259400    0.07604400   10.95064900
 C                  7.02966500    4.64129900   13.02585200
 C                  9.02098900    5.90744500   13.93692600
 C                  8.66116700    4.11273200   17.90055300
 C                  9.77310600    5.71612400   16.23615100
 H                 -2.50826000    0.04437300   16.37667700
 H                 10.49380200    0.20535600   11.51956900
 C                  6.03178100    5.81591500   12.92003300
 C                  7.72399600    4.36605700   11.67712200
 H                  6.42574200    3.74956500   13.27638400
 C                  9.88505700    6.30431000   14.96576700
 H                  9.07856500    6.40417600   12.95506400
 C                  9.13435900    2.64727600   17.98421900
 C                  9.32951600    4.94424800   19.00574100
 H                  7.57410500    4.12035400   18.14110000
 H                 10.43680600    6.06028700   17.04218100
 H                  6.55749300    6.77503700   12.72235800
 H                  5.31428800    5.63886100   12.09115300
 H                  5.44486700    5.92697400   13.85799600
 H                  6.99043300    3.98395200   10.93716100
 H                  8.16965000    5.28994200   11.25191900
 H                  8.53189800    3.61172400   11.78706000
 H                 10.63573000    7.09048100   14.78714800
 H                 10.20728400    2.57125900   17.70186200
 H                  8.54636200    1.97497900   17.32811700
 H                  9.02517400    2.27366100   19.02328600
 H                  9.04230900    4.53471700   19.99479000
 H                 10.43778200    4.90611700   18.93983000
 H                  9.01301100    6.00762200   18.96870400
 104
 3-coordinate cation B, -4411.047638
  Ge                 4.87226800    4.33404600   16.65174400
 C                  4.22018300    3.16509100   15.24294000
 N                  2.15668600    4.18255800   16.42438200
 N                  3.01253600    2.57517000   15.06453600
 N                  5.13128100    2.40647500   14.57077000
 C                  4.94206400    6.13328100   15.79419400
 I                  5.07246900    0.10045800   17.54165600
 C                  1.35555500    4.71825000   17.47096800
 C                  1.92656700    3.03852300   15.87286400
 C                  3.15678900    1.44923800   14.23773400
 C                  6.48301200    2.66118000   14.88293400
 C                  4.48418600    1.32403800   13.94822400
 C                  4.35987900    6.43621900   14.53836800
 C                  5.54824500    7.18198300   16.52576100
 C                  1.30047200    4.07527000   18.74267300
 C                  0.70971400    5.96474000   17.24598800
 C                  0.77222400    2.12190400   16.07250700
 H                  2.30576800    0.83396900   13.93393400
 C                  7.53228700    1.88871500   14.19063000
 N                  6.63554600    3.62447400   15.75727900
 H                  5.01969800    0.55361900   13.38773800
 C                  4.38174400    7.74866400   14.03325800
 H                  3.86865800    5.63969300   13.95401200
 C                  5.57539800    8.49590100   16.01987000
 H                  6.00544000    6.96897500   17.50956000
 C                  2.07781300    2.80230300   19.08427300
 C                  0.52019300    4.67946900   19.75085800
 C                  0.82617600    6.70996400   15.91418300
 C                 -0.06693700    6.51580900   18.28437700
 C                 -0.53685300    2.65525300   16.13090200
 C                  0.97997500    0.74028200   16.30311200
 C                  8.64596400    1.40260600   14.91113200
 C                  7.44600800    1.68499400   12.79272300
 C                  7.90199300    4.20808000   16.11678600
 C                  4.98576100    8.78121300   14.77539000
 H                  3.92064600    7.96768300   13.05611000
 H                  6.05081800    9.30004200   16.60432700
 C                  3.16800400    3.09228100   20.13741300
 C                  1.14368400    1.67918300   19.58227900
 H                  2.60592800    2.43280000   18.18122100
 C                 -0.17161800    5.87857800   19.52963800
 H                  0.46759800    4.19230000   20.73846500
 C                  1.50423200    8.07875600   16.12136300
 C                 -0.54616100    6.88389300   15.23476400
 H                  1.47235700    6.10930300   15.23934900
 H                 -0.58962700    7.47107400   18.11151100
 C                 -1.62504400    1.81268100   16.39821000
 H                 -0.69342700    3.73232500   15.96052700
 C                 -0.11554600   -0.09448800   16.57369400
 H                  2.00394000    0.33050200   16.33811800
 C                  9.66824800    0.72520000   14.23215300
 H                  8.68032800    1.53758500   16.00281500
 C                  8.47627500    1.01131800   12.12134900
 H                  6.59122700    2.09437200   12.22893100
 C                  8.60223500    5.00618600   15.16944100
 C                  8.36205600    4.06262900   17.45724900
 H                  4.99843700    9.81011100   14.38120200
 H                  3.78659400    2.18420600   20.30082500
 H                  2.71088600    3.38418500   21.10779700
 H                  3.83859100    3.91370100   19.81134900
 H                  1.68568700    0.70952900   19.58763900
 H                  0.80323000    1.88195900   20.62059200
 H                  0.24159400    1.57780300   18.94446600
 H                 -0.78275100    6.32278700   20.33143500
 H                  1.61966600    8.60838200   15.15252800
 H                  0.89174100    8.72347200   16.78746900
 H                  2.51028300    7.96765500   16.57753700
 H                 -1.22234900    7.50816600   15.85667000
 H                 -1.04960000    5.90962200   15.06294800
 H                 -0.43344600    7.38874000   14.25250700
 C                 -1.41658600    0.43722500   16.61598300
 H                 -2.64254100    2.23190400   16.43719900
 H                  0.05608700   -1.16366400   16.77429800
 C                  9.58700500    0.53224400   12.83993200
 H                 10.52971100    0.33489500   14.79561700
 H                  8.41698600    0.86782700   11.03109000
 C                  8.16539200    5.20257400   13.71576400
 C                  9.77960500    5.65517300   15.59859400
 C                  7.66416000    3.17853100   18.49404700
 C                  9.54011300    4.74329200   17.82866400
 H                 -2.27358600   -0.22033400   16.83320400
 H                 10.39574900    0.00289600   12.31146300
 C                  7.92475900    6.69244800   13.39985200
 C                  9.22631700    4.61972600   12.75481600
 H                  7.20061600    4.67569200   13.55139600
 C                 10.24655000    5.53556300   16.91400600
 H                 10.33536100    6.27401700   14.87613200
 C                  8.59038200    2.06662400   19.02696300
 C                  7.12977300    4.01193000   19.67597700
 H                  6.80418300    2.67185900   18.01417300
 H                  9.90826700    4.63607700   18.86184300
 H                  8.87990400    7.25830600   13.40915000
 H                  7.48019300    6.80579200   12.38886000
 H                  7.24286400    7.15614300   14.13664700
 H                  8.83958400    4.58522000   11.71465300
 H                 10.13018800    5.26550900   12.75364600
 H                  9.54306000    3.59872700   13.04767700
 H                 11.16468300    6.05895900   17.22512600
 H                  9.44291300    2.48743000   19.60224500
 H                  9.00164500    1.43619000   18.21300200
 H                  8.01428100    1.40013300   19.70145700
 H                  6.53848100    3.36426000   20.35709400
 H                  7.96667800    4.45188200   20.26098800
 H                  6.47712800    4.84467800   19.33824200
 104
 TS2, -4411.010651
  Ge                 4.12356100    4.89125700   16.97221800
 C                  4.20379700    3.61022100   15.50233500
 N                  2.18809800    4.27187400   16.86074700
 N                  3.00741700    2.91730300   15.26231100
 N                  5.15525900    2.97144900   14.71135200
 C                  3.98173000    5.43552800   14.78601000
 I                  4.91944800    0.23362300   17.35003000
 C                  1.30292400    4.65317500   17.93664100
 C                  1.94703200    3.23287600   16.06832900
 C                  3.19234700    1.99482200   14.21130500
 C                  6.52531600    3.14808500   15.00444700
 C                  4.51584200    2.01396300   13.90486100
 C                  2.86135700    5.48666000   13.92879900
 C                  5.08860200    6.28588700   14.51023100
 C                  1.29575700    3.88193200   19.12610900
 C                  0.53049100    5.83679300   17.79193900
 C                  0.73159200    2.38688600   16.07908900
 H                  2.37651600    1.38426000   13.81659500
 C                  7.49750700    2.34858200   14.20280100
 N                  6.77414100    3.99908000   15.93760100
 H                  5.06759100    1.38754800   13.19993100
 C                  2.81584000    6.39150200   12.85415100
 H                  1.99855200    4.81974100   14.08435500
 C                  5.03632800    7.18879800   13.43592600
 H                  5.97130600    6.28633500   15.16851800
 C                  2.11850100    2.60543100   19.29197100
 C                  0.49722100    4.34169500   20.19655800
 C                  0.52529100    6.62040700   16.47708700
 C                 -0.24497100    6.25334800   18.89144800
 C                 -0.56045400    2.95898300   16.13835000
 C                  0.89183900    0.98103600   16.13853900
 C                  8.49214300    1.59864700   14.86534900
 C                  7.45656100    2.37943200   12.79104100
 C                  8.06844400    4.36333200   16.38307300
 C                  3.90216000    7.24682000   12.60440200
 H                  1.92776000    6.41484800   12.20212200
 H                  5.88460600    7.86982200   13.26170600
 C                  3.26187700    2.82302000   20.30275300
 C                  1.23473300    1.41020400   19.69822600
 H                  2.59529500    2.34196000   18.32563800
 C                 -0.25664100    5.51741200   20.08801200
 H                  0.48014600    3.76079900   21.13318300
 C                  1.56947700    7.75513000   16.49655900
 C                 -0.86152300    7.18531200   16.11966600
 H                  0.80777900    5.90909300   15.67108600
 H                 -0.85437400    7.16688600   18.81022600
 C                 -1.68282800    2.12673300   16.25417000
 H                 -0.68098600    4.05209700   16.08267300
 C                 -0.23857400    0.15946200   16.26401600
 H                  1.90478300    0.54180900   16.15191100
 C                  9.43432400    0.87858100   14.11339900
 H                  8.49998400    1.56679500   15.96730200
 C                  8.40350100    1.66093800   12.04556900
 H                  6.69295200    2.99207600   12.28117500
 C                  8.98443200    5.07663800   15.55325800
 C                  8.38511000    4.09602100   17.75019800
 H                  3.86779000    7.95697700   11.76317800
 H                  3.90943500    1.92198600   20.34944900
 H                  2.85877100    3.02450600   21.31916900
 H                  3.89347300    3.68877900   20.01082900
 H                  1.81603800    0.46842600   19.60907500
 H                  0.89125500    1.50070400   20.75105200
 H                  0.33571400    1.33112000   19.05005500
 H                 -0.86709200    5.86122400   20.93837100
 H                  1.60686700    8.27274500   15.51402400
 H                  1.30091400    8.50310900   17.27359500
 H                  2.58904400    7.38521000   16.72822500
 H                 -1.15076600    8.02123900   16.78962100
 H                 -1.65386400    6.40986900   16.18099200
 H                 -0.84906400    7.58724500   15.08596400
 C                 -1.52298900    0.72931900   16.32053600
 H                 -2.68932500    2.57111600   16.29477800
 H                 -0.10880300   -0.93165300   16.33544400
 C                  9.39103700    0.90804400   12.70735800
 H                 10.20208200    0.28265900   14.63093400
 H                  8.37656600    1.69531000   10.94487600
 C                  8.70030700    5.47185600   14.10096100
 C                 10.22453000    5.46499200   16.10553500
 C                  7.41801700    3.37339800   18.69348000
 C                  9.64235200    4.49635200   18.24215000
 H                 -2.40808000    0.08136300   16.42433300
 H                 10.13378700    0.34186500   12.12294500
 C                  8.66778800    7.00667300   13.94162500
 C                  9.75327600    4.86860300   13.14580700
 H                  7.70142400    5.08652200   13.80711500
 C                 10.56418500    5.17615900   17.43271700
 H                 10.93764700    6.01343000   15.46854000
 C                  8.01937300    2.06120200   19.23300000
 C                  7.01020400    4.28951500   19.86449500
 H                  6.50101300    3.10259100   18.12844700
 H                  9.89707800    4.27263600   19.29112900
 H                  9.66463800    7.44513400   14.15886700
 H                  8.40096800    7.28373400   12.89953500
 H                  7.93890700    7.48018300   14.63135600
 H                  9.43888100    4.98804500   12.08745600
 H                 10.72714000    5.38930500   13.26451200
 H                  9.91885400    3.79104400   13.34396200
 H                 11.54226100    5.48262600   17.83650400
 H                  8.90946800    2.25822800   19.86938100
 H                  8.32032500    1.37893800   18.41154300
 H                  7.26592800    1.52386100   19.84632600
 H                  6.31699500    3.75465700   20.54667300
 H                  7.89769400    4.59198100   20.46128100
 H                  6.51016000    5.21530600   19.50946200
 104
 2-coordinate cation C, -4411.035354
 0 1
 Ge                -0.33492000    1.38930100    0.64364900
 C                 -0.32090400    0.42534700   -1.14058600
 N                 -2.23365200    0.82883000    0.48924700
 N                 -1.49590400   -0.43823600   -1.22145700
 N                  0.70875400   -0.40761400   -1.75957300
 C                 -0.54639900    1.73341000   -1.94079900
 I                  0.47954400   -3.18539600    0.88898200
 C                 -3.13137700    1.17746500    1.57294300
 C                 -2.49356600   -0.19520100   -0.36097600
 C                 -1.26587800   -1.42258800   -2.20507200
 C                  2.04190800   -0.30347700   -1.37571300
 C                  0.06661800   -1.41953100   -2.47741800
 C                 -1.74385500    1.96764400   -2.65660500
 C                  0.48670700    2.71050700   -2.00093100
 C                 -3.13182100    0.38837900    2.75224500
 C                 -3.93449200    2.34933400    1.45721100
 C                 -3.70619500   -1.05315200   -0.31975900
 H                 -2.05277200   -2.09318200   -2.55934400
 C                  3.01970100   -1.15824000   -2.11840700
 N                  2.30344200    0.53807700   -0.42600100
 H                  0.62185200   -2.11780900   -3.11075100
 C                 -1.85808000    3.07733500   -3.50681700
 H                 -2.57744200    1.25187700   -2.59274500
 C                  0.36070000    3.82184800   -2.85259500
 H                  1.40238100    2.58573200   -1.40745800
 C                 -2.30885200   -0.88859100    2.89024600
 C                 -3.91517500    0.82620900    3.84285900
 C                 -4.01581200    3.14176600    0.15083500
 C                 -4.68884800    2.74775000    2.57786300
 C                 -5.00465900   -0.49668700   -0.24637100
 C                 -3.53730200   -2.45813600   -0.27040600
 C                  3.96685700   -1.91881900   -1.40166400
 C                  3.02632900   -1.17348800   -3.53126500
 C                  3.59915500    0.88107400    0.02433800
 C                 -0.79737700    3.99309400   -3.62813100
 H                 -2.77805500    3.21565500   -4.09587900
 H                  1.17875400    4.55585400   -2.91115600
 C                 -1.14564200   -0.67746400    3.87896000
 C                 -3.18249700   -2.08871400    3.30193600
 H                 -1.85584700   -1.14056800    1.91194200
 C                 -4.67233500    2.00072600    3.76640800
 H                 -3.91551700    0.23043100    4.77025700
 C                 -2.95902900    4.26211500    0.10220200
 C                 -5.41524400    3.72891600   -0.10930400
 H                 -3.82098500    2.42535900   -0.67279300
 H                 -5.31267300    3.65306600    2.51709200
 C                 -6.11936900   -1.34022500   -0.12913900
 H                 -5.14214900    0.59448200   -0.29086400
 C                 -4.65919300   -3.29212600   -0.14556100
 H                 -2.52049100   -2.88673100   -0.26847900
 C                  4.90875500   -2.69351800   -2.09802800
 H                  3.93846700   -1.91555400   -0.29950700
 C                  3.97256200   -1.94562800   -4.22216300
 H                  2.29617000   -0.55755300   -4.08423400
 C                  4.53674000    1.56833500   -0.80568100
 C                  3.90228200    0.63983600    1.40037500
 H                 -0.88293900    4.84856500   -4.31583200
 H                 -0.49267000   -1.57544000    3.90622300
 H                 -1.52924100   -0.48328600    4.90439400
 H                 -0.52229900    0.19460700    3.58552700
 H                 -2.60152000   -3.02845400    3.19192900
 H                 -3.50683100   -2.01046700    4.36180400
 H                 -4.09272700   -2.16228200    2.66897500
 H                 -5.26843000    2.33134500    4.63211700
 H                 -3.01056200    4.81122100   -0.86142200
 H                 -3.13950200    4.98766900    0.92433700
 H                 -1.92581700    3.87436700    0.22174300
 H                 -5.64679100    4.56830400    0.57874400
 H                 -6.21304000    2.96512100    0.00460400
 H                 -5.46602000    4.13223000   -1.14139900
 C                 -5.94902800   -2.73646800   -0.07581600
 H                 -7.12858100   -0.90303100   -0.07718600
 H                 -4.51701400   -4.38234800   -0.08398300
 C                  4.91289600   -2.70851800   -3.50475300
 H                  5.63847900   -3.29716800   -1.53611700
 H                  3.98158800   -1.94735200   -5.32371400
 C                  4.27606400    1.94029100   -2.26878200
 C                  5.77268900    1.95790500   -0.24489600
 C                  2.91728800   -0.06093800    2.33811100
 C                  5.15444400    1.04037900    1.90315700
 H                 -6.82753000   -3.39320500    0.02831000
 H                  5.65505100   -3.31747800   -4.04533600
 C                  4.22690700    3.47246000   -2.44592500
 C                  5.34789300    1.33254300   -3.19889000
 H                  3.28778300    1.53981700   -2.57644400
 C                  6.09275200    1.69642600    1.09288700
 H                  6.49949300    2.48670100   -0.88337100
 C                  3.49779000   -1.37240400    2.90017700
 C                  2.49308800    0.86990900    3.49154000
 H                  2.01584600   -0.33176000    1.75122500
 H                  5.39320400    0.83485600    2.95988400
 H                  5.21546400    3.92602000   -2.22151600
 H                  3.96541000    3.73755100   -3.49266000
 H                  3.48505600    3.94106900   -1.76544200
 H                  5.05150000    1.43923900   -4.26380000
 H                  6.31852000    1.85660400   -3.06941200
 H                  5.51167900    0.25741400   -2.98604800
 H                  7.06775000    2.00406500    1.50322300
 H                  4.38047200   -1.17625200    3.54729000
 H                  3.80515200   -2.06480100    2.08972800
 H                  2.73142300   -1.89756200    3.50844000
 H                  1.77980800    0.35025500    4.16483200
 H                  3.37065300    1.16911300    4.10455100
 H                  2.01231700    1.79870800    3.11771400
 104
 Complex 17, -4411.062806
 0 1
 Ge                 4.33578800    4.18561900   17.31103100
 N                  2.29521900    3.80268100   17.01875300
 C                  4.28434000    3.24739200   15.45714700
 N                  7.05711000    3.65215200   15.82779100
 I                  4.83420600    1.75299700   18.51964600
 C                  2.07920800    2.71443200   16.27586300
 C                  1.27044500    4.49047700   17.75624200
 N                  5.35384100    2.34268400   14.98741400
 N                  3.13909500    2.31207400   15.54581200
 C                  3.97350400    4.31380700   14.38620000
 C                  6.70019800    2.65710600   15.07278300
 C                  8.38351800    4.15657700   15.85330300
 C                  0.80385100    1.94591900   16.21292200
 C                  0.89411500    5.79265100   17.31193300
 C                  0.69099100    3.92759200   18.92791100
 C                  4.76517000    1.15603600   14.53423300
 C                  3.44197100    1.13256600   14.83957700
 C                  2.92306800    4.14938200   13.45102100
 C                  4.70615200    5.52393400   14.37735500
 C                  7.61863700    1.84493700   14.20744800
 C                  9.14960400    3.98341600   17.04811000
 C                  8.93402600    4.88799700   14.76067500
 C                 -0.40278100    2.59126400   15.86628500
 C                  0.80502900    0.57022700   16.53665700
 C                 -0.07196500    6.50437000   18.05273400
 C                  1.47895700    6.45294900   16.05905700
 C                 -0.27484900    4.68159900   19.62864000
 C                  1.08352200    2.56363500   19.49167200
 H                  5.34965200    0.37659100   14.03653000
 H                  2.69840600    0.35804300   14.63492700
 C                  2.60677100    5.17363100   12.54340900
 H                  2.32819400    3.22298500   13.43727900
 C                  4.37903400    6.55005400   13.47212900
 H                  5.52860700    5.66787200   15.09682700
 C                  8.82459800    1.33028900   14.72926600
 C                  7.31147600    1.65772200   12.84072300
 C                 10.42636700    4.56570600   17.13942300
 C                  8.57407400    3.19371900   18.22092700
 C                 10.22069100    5.45485900   14.90260400
 C                  8.21170100    5.09685400   13.42798900
 H                 -0.39645000    3.66810800   15.62895100
 C                 -1.59772200    1.85449300   15.82368400
 C                 -0.39442000   -0.15749700   16.49627300
 H                  1.74562300    0.08947900   16.85812800
 H                 -0.36487000    7.51247500   17.71676100
 C                 -0.65734200    5.95957300   19.20324200
 H                  2.17896100    5.74290000   15.58113200
 C                  2.27825500    7.72013700   16.42121900
 C                  0.38288400    6.77793100   15.02390800
 H                 -0.72141000    4.25361600   20.54070000
 H                  1.77278300    2.06858200   18.78005500
 C                 -0.14640600    1.65151700   19.68008700
 C                  1.84445200    2.73684400   20.82106500
 C                  3.32439500    6.38329600   12.55960900
 H                  1.78204100    5.02914200   11.82691400
 H                  4.94356900    7.49543100   13.49749700
 H                  9.05565400    1.46869300   15.79835200
 C                  9.71135500    0.63664000   13.88932700
 C                  8.19884600    0.96278300   12.00502500
 H                  6.37940600    2.08773600   12.43338700
 H                 11.01225300    4.43231500   18.06287700
 C                 10.96693200    5.30810100   16.07705100
 H                  7.81154700    2.49734200   17.81228000
 C                  7.86708100    4.15951600   19.19202800
 C                  9.61313100    2.34298000   18.97105600
 H                 10.64279500    6.02441300   14.05804700
 H                  7.24309600    4.55394500   13.45225300
 C                  7.90400400    6.58988600   13.19466800
 C                  9.05074800    4.53761700   12.25743000
 H                 -2.53787300    2.35736500   15.54801200
 C                 -1.59405900    0.48199200   16.13335200
 H                 -0.39420600   -1.22599900   16.76340400
 H                 -1.40848200    6.53281100   19.77002800
 H                  2.71223600    8.17531300   15.50606800
 H                  3.10826700    7.48730800   17.12067100
 H                  1.62855500    8.48156300   16.90386600
 H                 -0.13946300    5.85935300   14.68032400
 H                  0.83054300    7.26565500   14.13318800
 H                 -0.38108300    7.46925500   15.43784700
 H                 -0.79595100    1.65013500   18.78084800
 H                 -0.76083800    1.97983300   20.54514300
 H                  0.17514700    0.60806900   19.88094800
 H                  2.72730900    3.39795300   20.69921600
 H                  2.20276100    1.75474300   21.19554600
 H                  1.18216800    3.18278600   21.59445900
 H                  3.05831700    7.19628500   11.86526300
 H                 10.65003700    0.23405600   14.30111100
 C                  9.40073600    0.45216100   12.52943800
 H                  7.95923800    0.83159800   10.93776100
 H                 11.96738800    5.76122100   16.16383900
 H                  7.08763800    4.75601700   18.67348600
 H                  8.60912900    4.86953900   19.62003800
 H                  7.38532700    3.60900700   20.02720100
 H                 10.20978800    1.71286900   18.27737100
 H                  9.09654000    1.67184600   19.68823100
 H                 10.31971800    2.96618300   19.55906200
 H                  7.33990000    7.02752700   14.04356500
 H                  7.30889400    6.72925700   12.26706300
 H                  8.84551300    7.16882700   13.08416200
 H                  9.45157000    3.52976300   12.48845100
 H                  9.91372300    5.20297700   12.04209500
 H                  8.44239600    4.47151100   11.33062000
 H                 -2.53487000   -0.09036400   16.10365100
 H                 10.10173100   -0.08869100   11.87368100
 
 