79
4k-1
 Rh                -2.42820000   -0.04145200    0.19142500
 B                  0.49576400    3.95980600   -1.46799500
 H                  0.61225900    4.76093900   -2.33616300
 B                 -1.05643100    3.19150300   -1.07699400
 H                 -2.07710900    3.43886600   -1.64029400
 B                 -0.32117700    4.32900400    0.09696500
 H                 -0.77510400    5.40885500    0.29721100
 B                  1.42359100    4.05777800    0.01542500
 H                  2.27185100    4.83191700    0.31060600
 B                  1.76639500    2.76501000   -1.12105300
 H                  2.81638300    2.60938500   -1.64009800
 B                  0.23289000    2.23102100   -1.81080500
 H                  0.23042800    1.71234000   -2.88632100
 B                 -0.73282200    1.57634000   -0.47919900
 H                 -1.37758900    0.69259700   -1.09140300
 B                  0.47564400    3.33946400    1.37510800
 H                  0.70069000    3.77919900    2.45718100
 B                 -1.17722600    2.84922300    0.68830900
 H                 -2.19223800    3.06181200    1.26847600
 C                  1.57469800    2.45257100    0.53739600
 C                  0.88566800    1.43119300   -0.39777600
 C                  1.52938500    0.02299700   -0.39936000
 C                  3.03381500   -0.05338500   -0.64482300
 C                  3.97018000   -0.08394500    0.43976300
 C                 -4.10114700    1.29618300    0.08861200
 H                 -3.70359900    2.30370700    0.11825500
 C                 -3.95085100    0.60955500   -1.13319800
 H                 -3.46454200    1.16351600   -1.93408400
 C                 -4.76759300   -0.57940900   -1.59735200
 H                 -4.22646700   -1.05160600   -2.42329900
 H                 -5.72787400   -0.23990200   -2.01278700
 C                 -4.98260000   -1.61439600   -0.47800900
 H                 -5.87461700   -1.37812000    0.10781700
 H                 -5.16226600   -2.59918900   -0.91970000
 C                 -3.76402000   -1.68633000    0.43192600
 H                 -3.14536500   -2.57423200    0.32010800
 C                 -3.62638400   -0.97599600    1.64516300
 H                 -2.92338400   -1.38768100    2.36989900
 C                 -4.63748200    0.00057600    2.21029800
 H                 -4.14109500    0.56924600    3.00187500
 H                 -5.46950800   -0.53485700    2.69048200
 C                 -5.16125400    0.98183200    1.13994200
 H                 -6.06105200    0.58888300    0.65787300
 H                 -5.46173500    1.91487100    1.62403500
 H                  2.50973300    2.14435400    0.98809600
 H                 -0.37594400    2.32047000    1.56177800
 N                  0.81849600   -0.86288800   -1.36414900
 H                  0.35767600   -0.31484300   -2.09010000
 S                 -0.32399600   -1.94922700   -0.74697800
 O                 -0.84127300   -1.43135300    0.64120400
 H                  1.30716400   -0.37879900    0.59095200
 C                  0.72166000   -3.42899000   -0.24928000
 C                  1.45793700   -3.87148000   -1.51433200
 C                  1.67201500   -3.09109900    0.89438700
 C                 -0.31995700   -4.46862800    0.18915000
 H                  0.76535200   -4.06734800   -2.33924600
 H                  2.17873200   -3.11815200   -1.83466000
 H                  1.99426700   -4.80176000   -1.30259700
 H                  1.13626000   -2.63508900    1.72965100
 H                  2.12894300   -4.01897900    1.25434200
 H                  2.47727300   -2.42944500    0.57337100
 H                  0.19399200   -5.40441700    0.42773000
 H                 -0.85851300   -4.13928500    1.08002500
 H                 -1.04399900   -4.67933500   -0.60416300
 C                  3.50344300   -0.11068300   -1.94296100
 H                  2.79429500   -0.09710500   -2.76393200
 C                  4.88059900   -0.18080200   -2.23430900
 H                  5.20696700   -0.21341000   -3.26897800
 C                  5.79975200   -0.20342600   -1.21258900
 H                  6.86386100   -0.25637600   -1.42510400
 C                  5.37397800   -0.16108600    0.13791100
 C                  3.59273400   -0.05652900    1.81350300
 H                  2.54544800    0.01028300    2.08730900
 C                  4.53270500   -0.09893800    2.81828600
 H                  4.21142700   -0.07267200    3.85487300
 C                  5.91089900   -0.16831500    2.51279200
 H                  6.64224000   -0.19528600    3.31434400
 C                  6.31594300   -0.19881500    1.20029300
 H                  7.37253900   -0.25100100    0.95218100
79
TS1
 Rh                 2.09441300   -0.10858100    0.21389800
 B                  0.30272500   -3.06874500   -3.18030100
 H                  0.00979400   -3.65088900   -4.17149200
 B                  1.61547000   -1.87537000   -3.12250800
 H                  2.30081500   -1.62175400   -4.05941400
 B                  1.77825500   -3.43867200   -2.24804100
 H                  2.53495700   -4.28397900   -2.59799400
 B                  0.17870600   -3.81641600   -1.59312400
 H                 -0.22249200   -4.89099500   -1.29656100
 B                 -0.93885400   -2.53236100   -2.01689500
 H                 -2.10880800   -2.68070600   -2.04330300
 B                 -0.05031500   -1.34447200   -2.96589600
 H                 -0.63888600   -0.66001800   -3.74158000
 B                  1.20600200   -0.62508900   -1.92204700
 H                  1.33775000    0.53357000   -2.19210600
 B                  1.42643600   -3.14136100   -0.50760100
 H                  1.79463200   -3.88567100    0.34389500
 B                  2.44244300   -1.89981800   -1.53329000
 H                  3.62838500   -1.89349200   -1.57537600
 C                 -0.10259100   -2.51027700   -0.52840700
 C                 -0.22839000   -1.14848200   -1.26032800
 C                 -1.20537800   -0.08668500   -0.65214500
 C                 -2.50948200   -0.64705300   -0.08371400
 C                 -2.62993300   -1.03415000    1.29021800
 C                 -3.88737800   -1.54895500    1.75982500
 C                 -4.97705800   -1.66150800    0.86124000
 H                 -5.92086500   -2.05553900    1.22776600
 C                 -4.84019900   -1.27232700   -0.44991600
 H                 -5.67605600   -1.35419000   -1.13766200
 C                  4.15720000    0.24341000    0.13662200
 H                  4.57446700   -0.46170300   -0.57460000
 C                  3.44172400    1.34680300   -0.42577500
 H                  3.38868800    1.38101100   -1.51198700
 C                  3.19607800    2.67024400    0.26339900
 H                  2.40037100    3.18226700   -0.27997800
 H                  4.09455400    3.30202100    0.19429200
 C                  2.74978000    2.48722800    1.72783200
 H                  3.60681100    2.48248900    2.40750300
 H                  2.12596800    3.33464100    2.02083600
 C                  1.94362300    1.20722000    1.89275400
 H                  0.87326800    1.35577900    2.01678100
 C                  2.47774300   -0.03627900    2.29698100
 H                  1.78195200   -0.75139400    2.74156600
 C                  3.93935100   -0.31025700    2.59270500
 H                  4.07314300   -1.39493400    2.63409700
 H                  4.21500500    0.07622900    3.58402300
 C                  4.85046500    0.26981800    1.49656200
 H                  5.15479700    1.29222800    1.73704500
 H                  5.77118400   -0.31662200    1.43552100
 H                 -0.77608200   -2.66763100    0.30532300
 H                  2.16786700   -2.05477400   -0.22451400
 N                 -1.48045100    0.96591600   -1.65348200
 H                 -1.06429800    0.70890000   -2.54659500
 S                 -0.84124400    2.55728900   -1.29483400
 O                 -0.04769400    2.48118800    0.00277600
 H                 -0.66033000    0.41217500    0.16133900
 C                 -2.41932900    3.47037900   -0.84405600
 C                 -3.32636400    3.42490200   -2.07285700
 C                 -3.05945500    2.83857200    0.38579000
 C                 -1.93941000    4.89773800   -0.55041100
 H                 -2.82888000    3.83677400   -2.95743200
 H                 -3.63718300    2.40196400   -2.29176700
 H                 -4.22209100    4.02613700   -1.88585600
 H                 -2.34102200    2.77505600    1.20658300
 H                 -3.89968100    3.45834000    0.71737100
 H                 -3.43965600    1.83910100    0.16867900
 H                 -2.80235200    5.52951900   -0.31811800
 H                 -1.26070700    4.91451900    0.30506600
 H                 -1.42538100    5.33745000   -1.41146200
 C                 -3.60942200   -0.76254700   -0.91182900
 C                 -1.57135500   -0.92710700    2.23563600
 H                 -0.60925500   -0.53694100    1.92211600
 C                 -1.73451400   -1.30371500    3.54956100
 H                 -0.90698800   -1.20447500    4.24561400
 C                 -2.97133100   -1.81738500    4.00058700
 H                 -3.08811300   -2.11564800    5.03760600
 C                 -4.02052700   -1.93332300    3.12063600
 H                 -4.97733800   -2.32455200    3.45560900
 H                 -3.51935000   -0.44171600   -1.94368100
79
4k-2
 Rh                -2.28313500    0.15506600    0.04845300
 B                 -1.16609300   -1.65125700    3.62671400
 H                 -0.88506300   -2.15371400    4.66403400
 B                 -1.95213600   -0.06113200    3.50946900
 H                 -2.22516100    0.55293200    4.48785700
 B                 -2.82609500   -1.57532100    3.01731400
 H                 -3.72132700   -2.03692200    3.64506300
 B                 -1.63510200   -2.60117100    2.19910200
 H                 -1.66450400   -3.77977300    2.08361200
 B                 -0.07116900   -1.82150400    2.25275200
 H                  0.92831000   -2.43283300    2.16196000
 B                 -0.26922300   -0.24936600    3.00261400
 H                  0.65187300    0.27673700    3.53169000
 B                 -1.39728700    0.75063600    2.01704700
 H                 -1.13805300    1.91557400    2.02394200
 B                 -2.78474100   -1.65234000    1.24831200
 H                 -3.53320700   -2.34189400    0.63623500
 B                 -3.10105700   -0.04059800    2.14355400
 H                 -4.12041800    0.45321500    2.54516400
 C                 -1.09930600   -1.66592800    0.87315400
 C                 -0.28061700   -0.37577200    1.30642300
 C                  1.00846400    0.08898800    0.51758600
 C                  2.03959900   -1.01791500    0.29979200
 C                  2.01482700   -1.84464300   -0.86761500
 C                  3.00483500   -2.87708000   -1.00877300
 C                  3.98145200   -3.05258800    0.00248300
 H                  4.72320600   -3.83774700   -0.11447400
 C                  3.98809200   -2.24016200    1.11191800
 H                  4.73548800   -2.37550700    1.88749900
 C                  3.01919900   -1.22601100    1.25165000
 H                  3.02842300   -0.59176300    2.13102000
 C                 -2.80568800    2.15891500   -0.66334100
 H                 -2.91062000    2.75451100    0.23926200
 C                 -1.49828700    1.87420700   -1.08366700
 H                 -0.68871300    2.28058400   -0.48719800
 C                 -1.10100100    1.52011200   -2.50185500
 H                 -0.04938700    1.22688200   -2.48353500
 H                 -1.13461600    2.42431700   -3.12734600
 C                 -1.96416200    0.39671300   -3.10016200
 H                 -2.80137600    0.81007900   -3.67262700
 H                 -1.37223100   -0.17965200   -3.81772100
 C                 -2.51308500   -0.54783400   -2.03226900
 H                 -2.12618000   -1.56515200   -2.04366400
 C                 -3.77731100   -0.37613800   -1.43868500
 H                 -4.26921300   -1.26575600   -1.05822000
 C                 -4.70610700    0.79529200   -1.69260000
 H                 -5.49551800    0.75850500   -0.93610100
 H                 -5.20703700    0.67412300   -2.66382300
 C                 -3.99489500    2.16292700   -1.61727300
 H                 -3.65041600    2.47075000   -2.60946000
 H                 -4.70994700    2.92452500   -1.29470200
 H                 -0.72380000   -2.21662000    0.02020900
 H                 -3.62771700    0.49307900    0.90746000
 N                  1.61986400    1.22435300    1.25188100
 H                  0.98544100    1.55349800    1.97575800
 S                  2.01974800    2.66774800    0.33358500
 O                  1.54554300    2.49653400   -1.09945100
 H                  0.68991600    0.46300400   -0.45778200
 C                  3.89959700    2.60391400    0.22938200
 C                  4.44062200    2.43585500    1.64639100
 C                  4.34371000    1.50885300   -0.73189500
 C                  4.23910100    3.99207400   -0.33621300
 H                  4.05809700    3.21189500    2.31812700
 H                  4.17280200    1.46223600    2.05769700
 H                  5.53237200    2.51967700    1.63202100
 H                  3.79478300    1.58618600   -1.67317700
 H                  5.41173000    1.62572800   -0.94635600
 H                  4.18566400    0.51451600   -0.31421100
 H                  5.32575700    4.08948600   -0.42234000
 H                  3.80427100    4.12983400   -1.32899100
 H                  3.88039100    4.79492500    0.31567700
 C                  1.06059400   -1.69998900   -1.91334500
 H                  0.30622300   -0.92439800   -1.84771900
 C                  1.07412700   -2.52074000   -3.01887500
 H                  0.33542800   -2.38198600   -3.80272600
 C                  2.04543700   -3.53917200   -3.14681500
 H                  2.04539700   -4.18101900   -4.02208400
 C                  2.98931900   -3.70615500   -2.16192800
 H                  3.74406700   -4.48279000   -2.25054200
79
TS2
 Rh                 2.31920000   -0.10931800    0.02203200
 B                  0.93007500   -3.27557700   -2.27432700
 H                  0.54512600   -4.19974400   -2.91033300
 B                  1.87727400   -1.93333700   -2.94486300
 H                  2.18424900   -1.88228400   -4.09077500
 B                  2.62857800   -3.08778400   -1.79942000
 H                  3.43533900   -3.90053200   -2.11342500
 B                  1.38944100   -3.44595400   -0.57348900
 H                  1.30653100   -4.40928700    0.10982500
 B                 -0.08794400   -2.61058400   -0.99662800
 H                 -1.12087700   -2.99259800   -0.58551900
 B                  0.20883100   -1.65554100   -2.43502300
 H                 -0.67672200   -1.33861800   -3.15317000
 B                  1.48248300   -0.44526200   -2.03553900
 H                  1.36584800    0.57442300   -2.64400600
 B                  2.72154000   -2.34443600   -0.18570800
 H                  3.39219500   -2.84179100    0.66376200
 B                  3.05661800   -1.34676400   -1.75366600
 H                  4.12324700   -1.02759100   -2.17290100
 C                  1.03061800   -1.91671500    0.14387800
 C                  0.27428700   -0.93323700   -0.89909000
 C                 -0.94021000   -0.04969700   -0.42520800
 C                 -2.25897300   -0.80450300   -0.28093200
 C                 -2.70380400   -1.30514200    0.98509900
 C                 -3.03707500   -1.01679000   -1.40250500
 H                 -2.70137600   -0.61284700   -2.35001600
 C                  3.92785900    1.32794100   -0.14468600
 H                  4.49394800    1.00039600   -1.01187700
 C                  2.71857900    2.00439500   -0.39294800
 H                  2.45997400    2.17396200   -1.43528300
 C                  2.08747600    2.95709400    0.60216300
 H                  1.10659000    3.25364000    0.23637600
 H                  2.68878100    3.87781000    0.65088700
 C                  1.91166200    2.34298600    2.00362400
 H                  2.72837800    2.64040000    2.67004500
 H                  0.98968800    2.73278700    2.43782800
 C                  1.82351200    0.82140100    1.97996800
 H                  0.85475600    0.40604600    2.24783500
 C                  2.92729900   -0.02920400    2.12379200
 H                  2.74429700   -1.03169800    2.50693400
 C                  4.37246500    0.42255700    2.20196700
 H                  5.00255600   -0.45752900    2.04214200
 H                  4.60362300    0.78733900    3.21304300
 C                  4.72215100    1.49333200    1.14784200
 H                  4.55028800    2.49674800    1.54875500
 H                  5.78971200    1.43658800    0.91749200
 H                  0.61613200   -1.96987300    1.14439600
 H                  3.60207000   -1.13105500   -0.17920300
 N                 -1.10138700    1.06566200   -1.38747800
 H                 -0.25497600    1.15172600   -1.94970700
 S                 -1.32158700    2.65204800   -0.67203200
 O                 -1.10789800    2.54982700    0.83079100
 H                 -0.67145800    0.38307800    0.54119800
 C                 -3.16334100    2.99246000   -0.88686900
 C                 -3.52043200    2.73355900   -2.34796100
 C                 -3.98907300    2.17675200    0.10031900
 C                 -3.25025200    4.49009800   -0.54942100
 H                 -2.87263400    3.29829400   -3.02719900
 H                 -3.43594100    1.67453100   -2.59329100
 H                 -4.55158100    3.05372200   -2.53090800
 H                 -3.56294800    2.24931500    1.10358300
 H                 -5.00921900    2.57522500    0.13129700
 H                 -4.04195400    1.12646700   -0.18453300
 H                 -4.28621800    4.82337900   -0.66421400
 H                 -2.94363600    4.67947300    0.48218500
 H                 -2.62677200    5.09466200   -1.21557800
 C                 -4.24484200   -1.74207900   -1.34228200
 H                 -4.82141400   -1.89647000   -2.24906300
 C                 -4.68381600   -2.25194700   -0.14369300
 H                 -5.60998700   -2.81711800   -0.08658800
 C                 -3.93527900   -2.04452400    1.04209800
 C                 -2.00052700   -1.10867300    2.20605100
 H                 -1.08956500   -0.52193300    2.21352600
 C                 -2.46681400   -1.61564700    3.39822100
 H                 -1.90897700   -1.43894700    4.31281700
 C                 -3.67021500   -2.35431400    3.44271300
 H                 -4.02712300   -2.75225300    4.38741700
 C                 -4.38664900   -2.55633100    2.28741500
 H                 -5.31776900   -3.11601000    2.30931400
79
4k-3
 Rh                -2.02996000   -0.02556800    0.06684900
 B                 -0.82988500   -2.74034200    2.92988900
 H                 -0.46284200   -3.50758200    3.75771300
 B                 -1.75779300   -1.26976900    3.29876700
 H                 -2.06665300   -0.99684200    4.41333200
 B                 -2.51417700   -2.60301800    2.37223600
 H                 -3.37946300   -3.28014600    2.82411700
 B                 -1.28122900   -3.26870900    1.29587100
 H                 -1.19100500   -4.36194200    0.84719600
 B                  0.21494000   -2.37802900    1.55091000
 H                  1.26294400   -2.82849200    1.26154000
 B                 -0.07515100   -1.14533000    2.76984200
 H                  0.83603600   -0.73217200    3.41060100
 B                 -1.29997800    0.01823100    2.16092600
 H                 -1.14007800    1.12483700    2.56912800
 B                 -2.51257600   -2.16463400    0.65549200
 H                 -3.24069900   -2.66795700   -0.13836700
 B                 -2.84425900   -0.89835000    1.93017100
 H                 -3.91374100   -0.44942900    2.20276900
 C                 -0.85844600   -1.95144900    0.28940500
 C                 -0.11817000   -0.73303200    1.11048200
 C                  1.12165300    0.06643800    0.54107200
 C                  2.37978400   -0.77033700    0.31903600
 C                  2.62861800   -1.42459400   -0.92993900
 C                  4.43845500   -1.72135600    1.21546100
 H                  5.12151700   -1.81873000    2.05345400
 C                  3.29119500   -0.91174100    1.34706000
 H                  3.10781500   -0.39452300    2.28180300
 C                 -4.13404800    0.28849300   -0.44481100
 H                 -4.67751300   -0.30099300    0.28262900
 C                 -3.57156400    1.49684600    0.02410000
 H                 -3.75438500    1.75257800    1.06419900
 C                 -3.20944600    2.66016300   -0.87917300
 H                 -2.59374100    3.35569200   -0.30485000
 H                 -4.12289600    3.20266900   -1.16166700
 C                 -2.42280600    2.23721500   -2.14199700
 H                 -3.09986400    2.07513000   -2.98565300
 H                 -1.75829900    3.05473500   -2.42815300
 C                 -1.56953300    0.99088700   -1.94430700
 H                 -0.50062900    1.17171100   -1.92768700
 C                 -2.00555300   -0.31274900   -2.17378400
 H                 -1.23379100   -1.06128400   -2.33884600
 C                 -3.38507000   -0.72921000   -2.63715700
 H                 -3.49157000   -1.79981400   -2.44493000
 H                 -3.46831400   -0.59866000   -3.72631800
 C                 -4.50041600    0.02362000   -1.89925500
 H                 -4.73662900    0.96742000   -2.39844700
 H                 -5.41792000   -0.57050100   -1.92520200
 H                 -0.42940500   -2.19710400   -0.67284100
 H                 -1.38551200    1.41324900    0.13748100
 N                  1.41196900    1.19237400    1.45698100
 H                  0.87354200    1.10768600    2.31581400
 S                  1.14093600    2.81381300    0.89426200
 O                  0.34333200    2.78865600   -0.40469300
 H                  0.80817400    0.51414600   -0.40320800
 C                  2.87729400    3.30798500    0.36593400
 C                  3.78516000    3.15393800    1.58445500
 C                  3.32449800    2.46050800   -0.81912600
 C                  2.71952000    4.78029900   -0.03715800
 H                  3.41123600    3.72553000    2.44052000
 H                  3.87359100    2.10669700    1.87706700
 H                  4.78353500    3.53330300    1.34265200
 H                  2.57432200    2.48563700   -1.61315300
 H                  4.25937900    2.86358800   -1.22322400
 H                  3.50371100    1.42396100   -0.52785800
 H                  3.69407800    5.17993900   -0.33419600
 H                  2.03373900    4.88502500   -0.88065700
 H                  2.34669500    5.38920000    0.79274000
 C                  4.68221600   -2.38827000    0.03870600
 H                  5.55837700   -3.02136200   -0.06968600
 C                  3.79689200   -2.25101000   -1.05967200
 C                  1.78988400   -1.28770800   -2.07038400
 H                  0.92151900   -0.64083600   -2.02144500
 C                  2.06775300   -1.93527600   -3.25377000
 H                  1.41229400   -1.80116900   -4.10901200
 C                  3.20549700   -2.76525400   -3.36573700
 H                  3.41301800   -3.27613500   -4.30060500
 C                  4.04981300   -2.91184100   -2.29078900
 H                  4.93366900   -3.53903200   -2.36890700
79
TS3
 Rh                 1.90603200   -0.36837200    0.01471500
 B                  0.31240800   -2.77015200   -3.00859100
 H                 -0.15395400   -3.44883900   -3.86442500
 B                  1.44403300   -1.41890300   -3.31469200
 H                  1.80101700   -1.14422500   -4.41553200
 B                  1.99663900   -2.88099100   -2.44119000
 H                  2.75895300   -3.65782700   -2.91925000
 B                  0.67809400   -3.40580100   -1.39438500
 H                  0.42189700   -4.48941000   -0.98562400
 B                 -0.68094400   -2.30669100   -1.62164700
 H                 -1.78836100   -2.60293800   -1.34641400
 B                 -0.21153900   -1.09812500   -2.80806400
 H                 -1.06074400   -0.55609900   -3.44846600
 B                  1.14449200   -0.13979900   -2.11205900
 H                  1.14109300    0.99962000   -2.47728900
 B                  2.04377300   -2.50339800   -0.71132200
 H                  2.68262100   -3.13790800    0.06729700
 B                  2.55535500   -1.25346900   -1.92520000
 H                  3.67495600   -0.95421400   -2.20552700
 C                  0.43800800   -2.06496600   -0.33794000
 C                 -0.11962700   -0.74206700   -1.13319400
 C                 -1.23900900    0.20478700   -0.56059200
 C                 -2.62081000   -0.40353400   -0.34685200
 C                 -2.96291500   -1.02592600    0.89659800
 C                 -4.26204800   -1.62290700    1.03714700
 C                 -3.55666400   -0.36190200   -1.36158900
 H                 -3.30689500    0.12195800   -2.29897800
 C                  3.98934700   -0.22112000    0.45719000
 H                  4.48949400   -0.80625200   -0.30480300
 C                  3.50306600    1.05690200    0.06219100
 H                  3.71287700    1.36722900   -0.95903300
 C                  3.33471400    2.18577400    1.06652500
 H                  2.87217300    3.03496900    0.56106800
 H                  4.32470400    2.52826300    1.40258100
 C                  2.46345200    1.77596400    2.27697900
 H                  3.09124700    1.52055400    3.13676400
 H                  1.85957100    2.63174100    2.59194900
 C                  1.52388300    0.60482600    1.98240700
 H                  0.46503100    0.84344800    2.05920700
 C                  1.87552200   -0.74601300    2.16665800
 H                  1.05648400   -1.44092300    2.34593100
 C                  3.22562100   -1.25465300    2.62999200
 H                  3.26268700   -2.32698500    2.42093600
 H                  3.32290700   -1.14494700    3.72110200
 C                  4.37932100   -0.56006800    1.89227400
 H                  4.69038100    0.34812100    2.41867400
 H                  5.25417600   -1.21622700    1.87781900
 H                 -0.04222500   -2.29658600    0.60408100
 H                  1.20939400    1.37599200   -0.11173400
 N                 -1.34891300    1.36291600   -1.49812100
 H                 -1.08847500    1.05571700   -2.43674900
 S                 -0.43359700    2.74947700   -1.19249300
 O                  0.61645300    2.42573100   -0.04383500
 H                 -0.88132500    0.61126100    0.38395700
 C                 -1.64897400    3.81592000   -0.24332200
 C                 -2.75969200    4.13884000   -1.24618600
 C                 -2.17828400    3.07181700    0.97832800
 C                 -0.85231800    5.06619200    0.14721500
 H                 -2.37167000    4.64158100   -2.13730700
 H                 -3.28798200    3.23410700   -1.55185600
 H                 -3.47805000    4.81295100   -0.76993100
 H                 -1.36556200    2.76873100    1.64157900
 H                 -2.83455100    3.74510400    1.53922400
 H                 -2.76580400    2.19627500    0.69405800
 H                 -1.52534300    5.77209800    0.64257000
 H                 -0.04279200    4.82182300    0.83687200
 H                 -0.42884300    5.56827100   -0.72797100
 C                 -4.83097100   -0.94947200   -1.21927400
 H                 -5.53213500   -0.90785400   -2.04667300
 C                 -5.17551700   -1.57486900   -0.04557900
 H                 -6.15230900   -2.03564200    0.07122800
 C                 -2.08783000   -1.08236500    2.01598200
 H                 -1.10282700   -0.63354200    1.95498500
 C                 -2.46138200   -1.69101200    3.19375000
 H                 -1.76984400   -1.71346400    4.03036000
 C                 -3.73570200   -2.28705500    3.32002600
 H                 -4.01771400   -2.77019200    4.25003000
 C                 -4.61308100   -2.24819000    2.26248900
 H                 -5.59758200   -2.69963900    2.34890800
79
4k-4
 Rh                 1.92353100   -0.38340900    0.02544100
 B                  0.34245500   -2.65680800   -3.10746500
 H                 -0.11754700   -3.30337000   -3.99154200
 B                  1.46543800   -1.28365800   -3.35211800
 H                  1.82364300   -0.95892500   -4.43913100
 B                  2.02553100   -2.77769600   -2.53807900
 H                  2.79324600   -3.52967500   -3.04683700
 B                  0.70784700   -3.35366300   -1.51847400
 H                  0.45465500   -4.45487200   -1.15690100
 B                 -0.65828900   -2.25796400   -1.70730800
 H                 -1.76518100   -2.57177700   -1.44834200
 B                 -0.19532900   -1.00005500   -2.84347000
 H                 -1.04832500   -0.44453900   -3.47023900
 B                  1.14680700   -0.06094000   -2.09517800
 H                  1.13467400    1.09437300   -2.41894200
 B                  2.06625800   -2.47025200   -0.79294700
 H                  2.70671500   -3.13770900   -0.04323800
 B                  2.57059800   -1.16855800   -1.95276300
 H                  3.68826000   -0.84881100   -2.22146800
 C                  0.45472100   -2.05697100   -0.40754100
 C                 -0.11150200   -0.70872100   -1.15304600
 C                 -1.24831500    0.19771700   -0.55278200
 C                 -2.62128400   -0.43150500   -0.34423000
 C                 -2.94931000   -1.07229600    0.89356000
 C                 -4.24471000   -1.67660300    1.03740900
 C                  3.98842600   -0.21230200    0.47721800
 H                  4.50909100   -0.76944300   -0.29260700
 C                  3.48637000    1.07040900    0.10533800
 H                  3.71071100    1.40604600   -0.90541200
 C                  3.30964200    2.17784600    1.13355800
 H                  2.85123600    3.04062300    0.64476700
 H                  4.29566500    2.51752700    1.48488000
 C                  2.42948900    1.73437600    2.32460500
 H                  3.05122300    1.46539100    3.18492800
 H                  1.81433600    2.57678800    2.65559800
 C                  1.50634000    0.56041200    1.98579600
 H                  0.44380600    0.78500600    2.07296400
 C                  1.87298000   -0.79323800    2.15378300
 H                  1.06143600   -1.50027600    2.32289200
 C                  3.22483900   -1.28667000    2.63113200
 H                  3.27884700   -2.35746500    2.41608300
 H                  3.31119100   -1.18243500    3.72396700
 C                  4.37690600   -0.57208700    1.90853600
 H                  4.67964500    0.32981400    2.45114500
 H                  5.25699600   -1.22118300    1.88741600
 H                 -0.03114500   -2.33192400    0.51999400
 H                  1.13816600    1.54836300   -0.14829200
 N                 -1.38403200    1.37107400   -1.47756800
 H                 -1.13239000    1.06809200   -2.42202600
 S                 -0.49206400    2.75936400   -1.18635300
 O                  0.57395500    2.45108100   -0.01314600
 H                 -0.89745500    0.59684000    0.39700200
 C                 -1.67435400    3.81906700   -0.19513700
 C                 -2.80109100    4.15421100   -1.17746900
 C                 -2.18726400    3.06085400    1.02517100
 C                 -0.86712700    5.06410300    0.19164100
 H                 -2.42787900    4.66523300   -2.07007900
 H                 -3.33920600    3.25484100   -1.48185600
 H                 -3.50717800    4.82561900   -0.68039400
 H                 -1.36930900    2.75865500    1.68150100
 H                 -2.84450500    3.72713800    1.59296700
 H                 -2.77179200    2.18401900    0.73861600
 H                 -1.53374700    5.76676000    0.69979000
 H                 -0.04945700    4.81532900    0.86948400
 H                 -0.45609100    5.57185000   -0.68606400
 C                 -3.56403000   -0.38579500   -1.35261300
 H                 -3.32417000    0.10669400   -2.28810900
 C                 -4.83359400   -0.98259100   -1.20766500
 H                 -5.54045800   -0.93716300   -2.02994300
 C                 -5.16661800   -1.62095400   -0.03757300
 H                 -6.14042200   -2.08736900    0.08166800
 C                 -2.06298500   -1.14113700    2.00329700
 H                 -1.07778800   -0.69383100    1.93731700
 C                 -2.42426100   -1.76533100    3.17661100
 H                 -1.72382600   -1.79833600    4.00535100
 C                 -3.69638300   -2.36518000    3.30768400
 H                 -3.96858900   -2.85999500    4.23446100
 C                 -4.58317300   -2.31714700    2.25848000
 H                 -5.56520600   -2.77331300    2.34801000
79
TS4
 Rh                 2.06724500   -0.26037100   -0.29901000
 B                  1.00539700   -3.82410500    1.46970000
 H                  0.64458200   -4.82396000    2.00109200
 B                  1.40194100   -3.70368000   -0.27375200
 H                  1.31143300   -4.65287500   -0.98570200
 B                  2.67553000   -3.49374200    0.95438700
 H                  3.53653700   -4.29388700    1.13262300
 B                  1.97450400   -2.59059000    2.30454800
 H                  2.27335500   -2.59835000    3.45310400
 B                  0.26748000   -2.29712900    1.95238800
 H                 -0.54164900   -2.10418200    2.80077500
 B                 -0.06812300   -2.97788000    0.36058900
 H                 -1.17166100   -3.35218100    0.11083500
 B                  0.90902200   -2.08264100   -0.84310500
 H                  0.33983000   -1.93635800   -1.88886500
 B                  2.99771600   -1.75709200    1.10279100
 H                  4.00622800   -1.33760800    1.57427600
 B                  2.65034600   -2.45618300   -0.51177000
 H                  3.45209700   -2.68211100   -1.36294900
 C                  1.48131600   -1.10403300    1.61787700
 C                  0.21136100   -1.31050800    0.55104900
 C                 -0.84752300   -0.29194600    0.36438200
 C                 -1.37019600    2.18692500    0.59618700
 C                 -1.55229800    3.33261500    1.44343500
 C                  3.34637100    0.13968900   -1.97311100
 H                  3.63734200   -0.83187400   -2.35586800
 C                  2.03384400    0.57771700   -2.27749300
 H                  1.43892000   -0.07585300   -2.91337300
 C                  1.63343900    2.04136100   -2.31002400
 H                  0.54698300    2.09411100   -2.40659500
 H                  2.04127500    2.52849800   -3.21011400
 C                  2.05457900    2.80658700   -1.03912600
 H                  3.00976500    3.31817800   -1.19577200
 H                  1.32256300    3.59285200   -0.83239800
 C                  2.16156600    1.90098900    0.18333100
 H                  1.42370100    2.07365800    0.96305500
 C                  3.34909300    1.26390200    0.58323300
 H                  3.43543100    1.00209900    1.63622200
 C                  4.67195200    1.29816700   -0.15391200
 H                  5.28654600    0.48885200    0.25045100
 H                  5.20827000    2.23587000    0.05911600
 C                  4.50188800    1.08808400   -1.66747100
 H                  4.34361600    2.04208200   -2.18040800
 H                  5.42435400    0.67134200   -2.08279400
 H                  1.39289800   -0.27277100    2.30599700
 N                 -2.54662500   -1.11564500    0.79218800
 H                 -2.20434600   -1.75005900    1.51937300
 S                 -3.26725000   -2.09230400   -0.30169300
 O                 -2.44058000   -1.94543000   -1.76107900
 H                 -1.07737900   -0.16558900   -0.68285000
 C                 -4.75845300   -1.14090000   -0.88689100
 C                 -5.66559300   -1.08951400    0.34803600
 C                 -4.35882300    0.25680200   -1.34506400
 C                 -5.38253700   -1.97297400   -2.01300800
 H                 -5.92649800   -2.09078700    0.70444200
 H                 -5.19008100   -0.53812900    1.16118900
 H                 -6.59414300   -0.57840300    0.07816800
 H                 -3.70361000    0.21910500   -2.21632100
 H                 -5.26476700    0.80561900   -1.62172300
 H                 -3.86385700    0.80662900   -0.54312100
 H                 -6.32043400   -1.49931500   -2.31801600
 H                 -4.72436300   -2.02665900   -2.88070100
 H                 -5.61490600   -2.99029100   -1.68422100
 H                 -1.59312900   -2.43193900   -1.66251700
 C                 -0.98942200    0.93262000    1.19444100
 C                 -0.85494600    0.86917600    2.57411100
 H                 -0.63564300   -0.08056000    3.04546900
 C                 -1.03569500    1.99814400    3.39735000
 H                 -0.91430100    1.89651600    4.47094300
 C                 -1.37096900    3.21011300    2.84428000
 H                 -1.51207000    4.08640200    3.47045900
 C                 -1.57682700    2.36646300   -0.79684600
 H                 -1.44739500    1.53168600   -1.47402500
 C                 -1.93939800    3.58734500   -1.32300700
 H                 -2.08795100    3.68655100   -2.39386000
 C                 -2.11084000    4.71001600   -0.48466500
 H                 -2.39100500    5.66814400   -0.91055000
 C                 -1.91839900    4.57887600    0.87004200
 H                 -2.04556400    5.43296600    1.52929400
61
5Rh
 Rh                 1.15504700    0.47156600    0.02538000
 C                  0.74125500   -1.52751000   -0.61550500
 C                  1.41718200   -1.46015600    0.96290300
 H                  0.72349100   -1.48512000    1.79254500
 C                 -0.57089300   -0.96590000   -0.75432000
 H                 -0.74193900   -0.63539800   -1.77214800
 C                 -1.78426700   -1.20778400    0.02709100
 C                 -1.82183900   -2.08971300    1.10384900
 H                 -0.92979000   -2.63466300    1.38196500
 C                 -3.00742300   -2.35477500    1.81405100
 H                 -2.98209100   -3.05653800    2.64151200
 C                 -4.18676800   -1.74833100    1.45115800
 H                 -5.10589400   -1.95313700    1.99233200
 C                 -4.22285800   -0.85590700    0.35008100
 C                 -3.01922500   -0.57111300   -0.37708000
 C                 -3.11158700    0.33164100   -1.46976600
 H                 -2.22480200    0.58699800   -2.03724900
 C                 -4.30988500    0.90924700   -1.83009000
 H                 -4.34490000    1.59012700   -2.67482500
 C                 -5.49033700    0.62313100   -1.11089400
 H                 -6.42885100    1.08319100   -1.40291600
 C                 -5.44100900   -0.24089300   -0.04305300
 H                 -6.34100300   -0.47103000    0.52026500
 C                  1.72758100    2.36075400   -0.90868500
 H                  2.36958600    2.09804300   -1.74323800
 C                  0.34760900    2.17108300   -1.09848200
 H                  0.06226500    1.75904400   -2.06282000
 C                 -0.73566800    2.94973400   -0.35861500
 H                 -1.59048400    3.08022600   -1.02819700
 H                 -0.36643800    3.95714000   -0.14466200
 C                 -1.21497300    2.25374500    0.93310500
 H                 -1.57215400    2.99856100    1.65926500
 H                 -2.07386200    1.62338200    0.69920400
 C                 -0.15008000    1.38356200    1.56799300
 H                 -0.52586100    0.54814900    2.15698400
 C                  1.16538800    1.80355900    1.80180300
 H                  1.74159900    1.24724600    2.53254800
 C                  1.67690800    3.20417000    1.48988000
 H                  2.38575800    3.50241000    2.26741300
 H                  0.84862600    3.91673400    1.54449400
 C                  2.36897700    3.27046600    0.11704600
 H                  2.39408500    4.30272500   -0.26338600
 H                  3.41078500    2.95570900    0.22343500
 B                  1.86245200   -0.67796500   -1.70502500
 H                  1.39715700   -0.21751600   -2.70046000
 B                  3.26740600   -0.16369000   -0.70645700
 H                  4.00486100    0.71783000   -1.01254500
 B                  2.90530300   -0.63003600    0.99019100
 H                  3.27750000   -0.14168300    2.00548900
 B                  1.70236100   -2.46098500   -1.61875700
 H                  1.16027100   -3.05712300   -2.48691100
 B                  3.31492300   -1.67787500   -1.66450700
 H                  3.98722100   -1.78658600   -2.63776200
 B                  3.96533400   -1.65975600   -0.01125900
 H                  5.12690600   -1.74769000    0.22100700
 B                  2.78104100   -2.42670300    1.05449900
 H                  2.96668400   -3.00788400    2.07070800
 B                  1.38276400   -2.93660000    0.08085300
 H                  0.63081700   -3.78512800    0.41711700
 B                  3.01970700   -3.06658100   -0.58886400
 H                  3.48836300   -4.14161000   -0.76946000
18
(O)S(tBu)(NH2) 
 N                  1.53985100   -1.26199500    0.11981400
 H                  2.45099900   -1.42521900   -0.29294200
 S                  0.91314100    0.19487500   -0.52107000
 O                  1.42182200    1.36631700    0.25849600
 C                 -0.84624500   -0.05354700    0.03156800
 C                 -1.41210200   -1.26109100   -0.70563500
 C                 -0.88545100   -0.22241400    1.54540500
 C                 -1.55816700    1.23482300   -0.38144800
 H                 -1.35277100   -1.13076800   -1.79045600
 H                 -0.87763300   -2.17435100   -0.44104500
 H                 -2.46737900   -1.38745100   -0.44491800
 H                 -0.31173900    0.56926500    2.03401800
 H                 -1.91864900   -0.15595700    1.89814800
 H                 -0.49687300   -1.19531900    1.85680800
 H                 -2.61709100    1.16950300   -0.11577500
 H                 -1.12556200    2.10043500    0.12286700
 H                 -1.49456000    1.40075300   -1.46135300
 H                  1.65925400   -1.17207600    1.12574900


