34
cation
C                  0.93638700   -0.05483700    0.61319300
 C                 -0.42531300   -0.70258800    0.64522900
 O                 -0.56597800   -1.87877300    0.96693300
 N                 -1.45474000    0.15605100    0.30198700
 H                 -1.18928800    1.08627900   -0.03320500
 C                 -2.80534300   -0.16904100    0.08736000
 C                 -3.58196700    0.80997500   -0.58866300
 C                 -3.40052200   -1.38217800    0.52562500
 C                 -4.93341700    0.58033200   -0.83489300
 H                 -3.10522200    1.74389100   -0.92213500
 C                 -4.75914300   -1.59080700    0.26594700
 H                 -2.81356900   -2.12600500    1.06754200
 C                 -5.52927100   -0.62636400   -0.41059300
 H                 -5.52876300    1.33816100   -1.35907800
 H                 -5.22806800   -2.52195200    0.60822700
 H                 -6.59442300   -0.80841100   -0.60164600
 C                  2.07328800   -0.81113900    0.21892600
 C                  3.41298200   -0.31564900    0.43735700
 C                  1.92177700   -2.07827600   -0.46571100
 C                  4.51681700   -1.03907300    0.01040300
 H                  3.57296100    0.63016700    0.96536000
 C                  3.03746100   -2.77802100   -0.90509100
 H                  0.91982300   -2.47404100   -0.65285800
 C                  4.33400800   -2.27049200   -0.66243800
 H                  5.52897200   -0.66174300    0.19956200
 H                  2.91195100   -3.72812600   -1.43825900
 H                  5.21201800   -2.83999900   -0.99659400
 C                  1.05737700    1.37224800    1.10739300
 H                  0.14857400    1.68726700    1.65058100
 H                  1.90081300    1.48032700    1.81422900
 C                  1.28713900    2.39567400   -0.02639100
 F                  0.25466800    2.35570000   -0.90234800
 F                  2.40234900    2.14253400   -0.71539600
 F                  1.35650100    3.62325700    0.47807700

8
E3
C                  1.13443300   -0.26319700   -0.00000800
 F                  1.22352800   -1.01154900    1.08622700
 F                  1.22347600   -1.01168500   -1.08615300
 F                  2.07965300    0.66504100   -0.00008700
 S                 -0.50195800    0.63666900   -0.00002900
 O                 -0.62756800    1.29967700   -1.27539300
 O                 -0.62750700    1.29983500    1.27525800
 Cl                -1.73379900   -1.01058200    0.00010000

42
E3-TS
C                 -0.27356900    0.91496800   -0.10722900
 C                 -1.53116200    0.32742200   -0.70141900
 O                 -1.69546500    0.28397700   -1.91989200
 N                 -2.42189300   -0.21974800    0.21060000
 H                 -2.33721200    0.09331800    1.17736600
 C                 -3.66441500   -0.83367700   -0.08125300
 C                 -4.62391100   -0.85344300    0.95500100
 C                 -3.95422300   -1.45663500   -1.31489300
 C                 -5.86076500   -1.47917000    0.76590800
 H                 -4.39062800   -0.36612000    1.91443900
 C                 -5.20084900   -2.07592600   -1.48763000
 H                 -3.21626200   -1.45134600   -2.12030100
 C                 -6.15898900   -2.09297500   -0.46167500
 H                 -6.59504900   -1.48307200    1.58278900
 H                 -5.42078900   -2.55902300   -2.44950600
 H                 -7.12967400   -2.58219800   -0.61591600
 C                  0.33941400    2.06728600   -0.77452900
 C                  1.68153300    2.44208100   -0.46808600
 C                 -0.37250600    2.85900100   -1.72260200
 C                  2.27651600    3.55024000   -1.06937900
 H                  2.27914100    1.81871900    0.21163300
 C                  0.22681000    3.97929000   -2.30592900
 H                 -1.40354300    2.59809300   -1.97940300
C                  1.54994500    4.33177300   -1.98871300
 H                  3.31736200    3.80549200   -0.82997900
 H                 -0.34743600    4.58609700   -3.01871300
 H                  2.01775800    5.20701200   -2.45921000
 C                  0.10521100    0.62548700    1.34035300
 H                 -0.28182900   -0.36090600    1.66109500
 H                  1.20341100    0.57394700    1.46733800
 C                 -0.38761300    1.68145700    2.33312500
 F                 -1.73038600    1.85594300    2.24868200
 F                  0.17755300    2.87709100    2.12977900
 F                 -0.11458700    1.30305700    3.59288500
 C                  3.27600800   -1.77304400    0.86818300
 F                  3.61297300   -0.48445200    0.88710600
 F                  2.26920300   -1.97728500    1.71029200
 F                  4.31721400   -2.51431900    1.21572900
 S                  2.74813900   -2.25648800   -0.86135200
 O                  2.23605400   -3.61152500   -0.76824300
 O                  3.82640500   -1.85561600   -1.74670600
 Cl                 1.11761800   -0.79986800   -0.91124200 

135
L4CuCl
C                 -0.79141100    0.98687600    1.39434000
 C                 -0.01178600    0.04742100    2.29848100
 C                  0.81519200   -0.98282500    1.55866600
 O                 -1.54013500    1.86964900    2.09814800
 C                 -2.07336300    2.80675200    1.12374800
 C                 -1.94713400    2.03594900   -0.20393900
 N                 -0.87937600    1.05074500    0.10439300
 N                  0.89641400   -1.16488900    0.29345300
 C                  1.99460900   -2.12059000    0.06737600
 C                  2.19347000   -2.73817200    1.47240000
 O                  1.58917900   -1.75331500    2.36540100
 C                  0.98156400    0.87162700    3.20545400
 C                 -1.05643400   -0.65564700    3.24787200
 C                 -2.35081300   -1.07085100    2.56609300
 C                  2.27498100    1.26834300    2.51303700
 C                 -3.22307400    1.25132900   -0.58540900
 C                  3.21545600   -1.31104500   -0.43603600
 C                 -4.27707100    2.14180300   -1.22539100
 C                  4.29117500   -2.20278700   -1.03815600
 C                 -5.46664300    2.58366400   -0.54297300
 C                 -6.43064000    3.38086800   -1.27033400
 C                 -6.16364900    3.75512400   -2.62071700
 C                 -4.99889300    3.34433000   -3.24669300
 C                 -4.06938600    2.53033300   -2.54760000
 C                  4.05610900   -2.70349200   -2.31837300
 C                  4.99614300   -3.53949100   -2.97720800
 C                  6.19283800   -3.86130300   -2.35887600
 C                  6.48525900   -3.37177800   -1.05161200
 C                  5.51548100   -2.54804600   -0.36184100
 C                 -5.77242600    2.23986200    0.81315100
 C                 -6.95969000    2.64054900    1.40858300
 C                 -7.91101600    3.41087100    0.68415400
 C                 -7.64326700    3.77468500   -0.62498300
 C                  7.72579400   -3.67832200   -0.41197600
 C                  8.01601300   -3.20772700    0.85790200
 C                  7.06107300   -2.40921300    1.54608800
 C                  5.84827900   -2.08882400    0.95302600
 C                 -3.57567800   -0.56962000    3.04108800
 C                 -4.79186400   -0.89171800    2.41462000
 C                 -4.82582900   -1.68963300    1.25194900
 C                 -3.59027400   -2.19939700    0.78648700
 C                 -2.38023700   -1.91006000    1.42999800
 C                  3.50447500    0.79801800    3.00691700
 C                  4.71663000    1.10483400    2.36546900
 C                  4.74173400    1.84703900    1.16624100
 C                  3.50188500    2.32920900    0.68334200
 C                  2.29718400    2.06274800    1.34580300
 C                  8.52153300    1.62906500    0.13456400
 C                  8.29235500    0.80506000   -1.15180900
 C                  7.06380100    1.36180800   -1.90123100
 C                  5.82487000    1.23104700   -0.99481200
 C                  6.01402000    2.03514900    0.32594000
 C                  7.28064700    1.50153700    1.04065700
 C                  7.28578100    2.84956300   -2.24781500
 C                  8.74916400    3.11245000   -0.22069700
 C                  6.26324500    3.52492100   -0.03705500
 C                  7.50423800    3.65794500   -0.95005400
 C                 -8.60974500   -1.50398900    0.23026300
 C                 -8.38421500   -0.75325900   -1.10039600
 C                 -7.16362900   -1.35755000   -1.82595100
 C                 -5.91840100   -1.18566900   -0.93557500
 C                 -6.10362400   -1.91351200    0.42904500
 C                 -7.36229700   -1.33123200    1.11963000
 C                 -7.39481700   -2.86079900   -2.08858900
 C                 -8.84672000   -3.00375300   -0.04132100
 C                 -6.36323000   -3.41965500    0.15127300
 C                 -7.60926000   -3.59565600   -0.74703700
 H                 -1.44114000    3.71721100    1.15879500
 H                 -3.11022300    3.05125500    1.41600500
 H                 -1.62359100    2.67926200   -1.04457700
 H                  1.69284400   -2.86121700   -0.69979500
 H                  1.64436000   -3.69046200    1.61305500
 H                  3.24961300   -2.86214400    1.77253000
 H                  0.41860700    1.74965200    3.58292300
 H                  1.22011000    0.22763100    4.07672000
 H                 -1.29335000    0.06464000    4.05786400
 H                 -0.52916100   -1.51518600    3.71163000
 H                 -3.57973800    0.71461200    0.31715900
 H                 -2.91767800    0.46436200   -1.31172800
 H                  2.83880300   -0.62017600   -1.22150200
 H                  3.57525100   -0.67549200    0.39952900
 H                 -6.90660800    4.36792700   -3.15201600
 H                 -4.79690400    3.62552300   -4.28882600
 H                 -3.16429200    2.17139500   -3.06481600
 H                  3.12039400   -2.42030800   -2.82787300
 H                  4.77345800   -3.91169100   -3.98631000
 H                  6.94061100   -4.49196700   -2.86223500
 H                 -5.06434400    1.63451000    1.39430600
 H                 -7.16949500    2.35008300    2.44820400
 H                 -8.85001800    3.71576100    1.16500800
 H                 -8.36426900    4.37544000   -1.19910400
 H                  8.44977000   -4.30140600   -0.95821400
 H                  8.97539500   -3.44893000    1.33495500
 H                  7.28877900   -2.03168300    2.55368400
 H                  5.13863700   -1.45557300    1.50188400
 H                 -3.57598400    0.09197700    3.92137700
 H                 -5.71880100   -0.47580900    2.83071200
 H                 -3.56564300   -2.82055700   -0.12033600
 H                 -1.44820000   -2.32432600    1.02046500
 H                  3.51008000    0.17092200    3.91197000
 H                  5.64828300    0.71854800    2.79886900
 H                  3.47209400    2.91175000   -0.24836400
 H                  1.36181800    2.46940900    0.93357500
 H                  9.40584500    1.23317000    0.67866200
 H                  8.11981800   -0.26623100   -0.89015300
 H                  9.19388200    0.85642000   -1.80154400
 H                  6.89403500    0.77799300   -2.83050800
 H                  5.65474200    0.16472800   -0.74086200
 H                  4.91693800    1.59532700   -1.52662500
 H                  7.43571600    2.06638200    1.98903700
 H                  7.14198300    0.43100800    1.29935100
 H                  6.40303900    3.24374900   -2.79856200
 H                  8.17179000    2.95974700   -2.91158500
 H                  9.64523800    3.21741400   -0.87164900
 H                  8.93589900    3.69892400    0.70642700
 H                  6.40664500    4.11205900    0.89788800
 H                  5.37671300    3.94399500   -0.56110500
 H                  7.65526000    4.73046800   -1.19874800
 H                 -9.48908300   -1.07450500    0.75664700
 H                 -8.20222600    0.32949400   -0.89766800
 H                 -9.29015200   -0.83279000   -1.74098900
 H                 -6.99692500   -0.82657500   -2.78717900
 H                 -5.74056200   -0.10845000   -0.74022800
 H                 -5.01664900   -1.58536500   -1.45258600
 H                 -7.51407500   -1.83817300    2.10048200
 H                 -7.21452200   -0.24752800    1.31467700
 H                 -6.51734900   -3.28885100   -2.62196400
 H                 -8.28530900   -3.00288600   -2.74012500
 H                 -9.74764800   -3.13894400   -0.67978900
 H                 -9.03067300   -3.53689600    0.91787300
 H                 -6.50584800   -3.95223700    1.11833000
 H                 -5.48077200   -3.87236400   -0.35095600
 H                 -7.76766500   -4.67908300   -0.93595300
 Cu                -0.09315600   -0.02471000   -1.29919100
 Cl                 0.49891000   -0.90358600   -3.16871100

136
L4CuCl2
C                 -1.11058700    0.59305800   -1.72927900
 C                  0.00000000    0.00000000   -2.55485400
 C                  1.11058700   -0.59305800   -1.72927900
 O                 -2.10197100    1.11834400   -2.44361500
 C                 -3.08512800    1.61340000   -1.51326500
 C                 -2.38517000    1.50777700   -0.14590500
 N                 -1.20537700    0.69733900   -0.46323200
 N                  1.20537700   -0.69733900   -0.46323200
 C                  2.38517000   -1.50777700   -0.14590500
 C                  3.08512800   -1.61340000   -1.51326500
 O                  2.10197100   -1.11834400   -2.44361500
 C                 -0.56713500   -1.15609100   -3.44300000
 C                  0.56713500    1.15609100   -3.44300000
 C                  0.72245400    2.46459200   -2.69634400
 C                 -0.72245400   -2.46459200   -2.69634400
 C                 -1.91357900    2.83147600    0.46859200
 C                  1.91357900   -2.83147600    0.46859200
 C                 -3.03701500    3.63817100    1.07615100
 C                  3.03701500   -3.63817100    1.07615100
 C                 -3.62219200    4.77129100    0.42247800
 C                 -4.67541600    5.48185900    1.07689600
 C                 -5.13409200    5.04155200    2.34705200
 C                 -4.56890600    3.94482200    2.94841200
 C                 -3.51710200    3.24936400    2.31062000
 C                  3.51710200   -3.24936400    2.31062000
 C                  4.56890600   -3.94482200    2.94841200
 C                  5.13409200   -5.04155200    2.34705200
 C                  4.67541600   -5.48185900    1.07689600
 C                  3.62219200   -4.77129100    0.42247800
 C                 -3.19465300    5.24083100   -0.85297800
 C                 -3.76859900    6.34203100   -1.44133200
 C                 -4.80689900    7.04606800   -0.78609200
 C                 -5.24608800    6.62116900    0.44337300
 C                  5.24608800   -6.62116900    0.44337300
 C                  4.80689900   -7.04606800   -0.78609200
 C                  3.76859900   -6.34203100   -1.44133200
 C                  3.19465300   -5.24083100   -0.85297800
 C                  0.00663600    3.59402600   -3.09536200
 C                  0.06354800    4.78495000   -2.36868800
 C                  0.80529500    4.88535300   -1.18640400
 C                  1.53815400    3.75156100   -0.80170900
 C                  1.51395300    2.57759400   -1.54503900
 C                 -0.00663600   -3.59402600   -3.09536200
 C                 -0.06354800   -4.78495000   -2.36868800
 C                 -0.80529500   -4.88535300   -1.18640400
 C                 -1.53815400   -3.75156100   -0.80170900
 C                 -1.51395300   -2.57759400   -1.54503900
 C                  0.00000000   -8.51967000    0.00476400
 C                  0.68346700   -8.13697800    1.32596000
 C                 -0.09908600   -6.99351800    1.98733100
C                 -0.10865200   -5.77891400    1.04988400
 C                 -0.79176100   -6.12714100   -0.29828100
 C                 -0.01542500   -7.30164800   -0.93020400
 C                 -1.54286500   -7.44222700    2.25867600
 C                 -1.43929000   -8.97738100    0.27807600
 C                 -2.23259700   -6.61325100   -0.00684800
 C                 -2.21826300   -7.82858000    0.93337100
 C                  0.00000000    8.51967000    0.00476400
 C                 -0.68346700    8.13697800    1.32596000
 C                  0.09908600    6.99351800    1.98733100
 C                  0.10865200    5.77891400    1.04988400
 C                  0.79176100    6.12714100   -0.29828100
 C                  0.01542500    7.30164800   -0.93020400
 C                  1.54286500    7.44222700    2.25867600
 C                  1.43929000    8.97738100    0.27807600
 C                  2.23259700    6.61325100   -0.00684800
 C                  2.21826300    7.82858000    0.93337100
 H                 -3.97361700    0.96844900   -1.59369800
 H                 -3.34889900    2.63870700   -1.80718300
 H                 -2.98923300    0.95998100    0.59092000
 H                  2.98923300   -0.95998100    0.59092000
 H                  3.97361700   -0.96844900   -1.59369800
 H                  3.34889900   -2.63870700   -1.80718300
 H                 -1.52580700   -0.80937500   -3.86255200
 H                  0.12595200   -1.29696800   -4.28681100
 H                 -0.12595200    1.29696800   -4.28681100
 H                  1.52580700    0.80937500   -3.86255200
 H                 -1.34071300    3.39206900   -0.28606200
 H                 -1.19650200    2.57885500    1.26810800
 H                  1.19650200   -2.57885500    1.26810800
 H                  1.34071300   -3.39206900   -0.28606200
 H                 -5.94296000    5.59212400    2.83691500
 H                 -4.92062100    3.60684900    3.92703000
 H                 -3.06647200    2.38131900    2.80484000
 H                  3.06647200   -2.38131900    2.80484000
 H                  4.92062100   -3.60684900    3.92703000
 H                  5.94296000   -5.59212400    2.83691500
 H                 -2.37899900    4.73201400   -1.37007200
 H                 -3.41391000    6.68243300   -2.41874400
 H                 -5.25445300    7.92435000   -1.25955500
 H                 -6.04835000    7.15791200    0.95918200
 H                  6.04835000   -7.15791200    0.95918200
 H                  5.25445300   -7.92435000   -1.25955500
 H                  3.41391000   -6.68243300   -2.41874400
 H                  2.37899900   -4.73201400   -1.37007200
 H                 -0.62192500    3.54564500   -3.99052500
 H                 -0.50921700    5.63880400   -2.73460800
 H                  2.13062600    3.76149600    0.11680300
 H                  2.10543400    1.73188200   -1.18550100
 H                  0.62192500   -3.54564500   -3.99052500
 H                  0.50921700   -5.63880400   -2.73460800
 H                 -2.13062600   -3.76149600    0.11680300
 H                 -2.10543400   -1.73188200   -1.18550100
 H                  0.56381700   -9.33430700   -0.48167300
 H                  1.72639200   -7.82223900    1.13675800
 H                  0.72381800   -9.01215500    2.00000700
 H                  0.38793500   -6.70829000    2.93526500
 H                  0.92778800   -5.45224600    0.86045900
 H                 -0.63017700   -4.93339700    1.53309700
 H                 -0.47542000   -7.57858200   -1.89713700
 H                  1.02613600   -6.99916500   -1.13151500
 H                 -2.10627300   -6.62748500    2.74897600
 H                 -1.55019500   -8.30301600    2.95206200
 H                 -1.43886100   -9.86332700    0.93908000
 H                 -1.92842300   -9.27824500   -0.66668600
 H                 -2.73171200   -6.87066700   -0.95928900
 H                 -2.82328600   -5.80398400    0.45619800
 H                 -3.25787900   -8.14568400    1.12530200
 H                 -0.56381700    9.33430700   -0.48167300
 H                 -1.72639200    7.82223900    1.13675800
 H                 -0.72381800    9.01215500    2.00000700
 H                 -0.38793500    6.70829000    2.93526500
 H                 -0.92778800    5.45224600    0.86045900
 H                  0.63017700    4.93339700    1.53309700
 H                  0.47542000    7.57858200   -1.89713700
 H                 -1.02613600    6.99916500   -1.13151500
 H                  2.10627300    6.62748500    2.74897600
 H                  1.55019500    8.30301600    2.95206200
 H                  1.43886100    9.86332700    0.93908000
 H                  1.92842300    9.27824500   -0.66668600
 H                  2.73171200    6.87066700   -0.95928900
 H                  2.82328600    5.80398400    0.45619800
 H                  3.25787900    8.14568400    1.12530200
 Cu                 0.00000000    0.00000000    0.99558300
 Cl                -1.67662200   -0.54625400    2.36560900
 Cl                 1.67662200    0.54625400    2.36560900

136
L4CuCl2-
C                 -1.10867800    0.58961700   -1.91692200
 C                  0.00000000    0.00000000   -2.76042500
 C                  1.10867800   -0.58961700   -1.91692200
 O                 -2.17894600    1.02559300   -2.65567300
 C                 -2.99108000    1.79062100   -1.72607200
 C                 -2.33492400    1.53033200   -0.33844000
 N                 -1.10250500    0.81150200   -0.66209700
 N                  1.10250500   -0.81150200   -0.66209700
 C                  2.33492400   -1.53033200   -0.33844000
 C                  2.99108000   -1.79062100   -1.72607200
 O                  2.17894600   -1.02559300   -2.65567300
 C                 -0.52576000   -1.17639300   -3.66272500
 C                  0.52576000    1.17639300   -3.66272500
 C                  0.66063200    2.48030700   -2.88751800
 C                 -0.66063200   -2.48030700   -2.88751800
 C                 -1.93228100    2.80587000    0.43262900
 C                  1.93228100   -2.80587000    0.43262900
 C                 -3.10333500    3.42876400    1.16867400
 C                  3.10333500   -3.42876400    1.16867400
 C                 -3.77244100    4.63333200    0.75043800
 C                 -4.89104900    5.12174600    1.53000900
 C                 -5.32218000    4.39231100    2.67643600
 C                 -4.67266800    3.22634700    3.05054200
 C                 -3.56648700    2.75251300    2.29918900
 C                  3.56648700   -2.75251300    2.29918900
 C                  4.67266800   -3.22634700    3.05054200
 C                  5.32218000   -4.39231100    2.67643600
 C                  4.89104900   -5.12174600    1.53000900
 C                  3.77244100   -4.63333200    0.75043800
 C                 -3.38219200    5.39146200   -0.40102900
C                 -4.03661100    6.56333900   -0.75249700
 C                 -5.12884100    7.04261500    0.02332300
 C                 -5.54370300    6.33015600    1.13592800
 C                  5.54370300   -6.33015600    1.13592800
 C                  5.12884100   -7.04261500    0.02332300
 C                  4.03661100   -6.56333900   -0.75249700
 C                  3.38219200   -5.39146200   -0.40102900
 C                 -0.12629200    3.59678700   -3.22250000
 C                 -0.07114600    4.78670000   -2.47045800
 C                  0.73872100    4.88087100   -1.31908100
 C                  1.50064800    3.74156100   -0.96927100
 C                  1.47855500    2.57540200   -1.74013800
 C                  0.12629200   -3.59678700   -3.22250000
 C                  0.07114600   -4.78670000   -2.47045800
 C                 -0.73872100   -4.88087100   -1.31908100
 C                 -1.50064800   -3.74156100   -0.96927100
 C                 -1.47855500   -2.57540200   -1.74013800
 C                  0.00000000   -8.50470600    0.01272100
 C                  0.59303600   -8.08333700    1.37498000
 C                 -0.24128600   -6.92408900    1.96128500
 C                 -0.18133700   -5.72470500    0.99325900
 C                 -0.77121300   -6.11054200   -0.39729500
 C                  0.04348700   -7.30398900   -0.95572000
 C                 -1.70496000   -7.37753500    2.14245000
 C                 -1.46032000   -8.96404300    0.20165600
 C                 -2.23524100   -6.59665100   -0.19390100
 C                 -2.28905100   -7.79684500    0.77598100
 C                  0.00000000    8.50470600    0.01272100
 C                 -0.59303600    8.08333700    1.37498000
 C                  0.24128600    6.92408900    1.96128500
 C                  0.18133700    5.72470500    0.99325900
 C                  0.77121300    6.11054200   -0.39729500
 C                 -0.04348700    7.30398900   -0.95572000
 C                  1.70496000    7.37753500    2.14245000
 C                  1.46032000    8.96404300    0.20165600
 C                  2.23524100    6.59665100   -0.19390100
 C                  2.28905100    7.79684500    0.77598100
 H                 -4.03427100    1.43816800   -1.81863700
 H                 -2.92979900    2.85933300   -2.02883900
 H                 -2.95102800    0.87417800    0.31413700
 H                  2.95102800   -0.87417800    0.31413700
 H                  4.03427100   -1.43816800   -1.81863700
 H                  2.92979900   -2.85933300   -2.02883900
 H                 -1.48890100   -0.84981300   -4.10643900
 H                  0.20494600   -1.31071800   -4.48792400
 H                 -0.20494600    1.31071800   -4.48792400
 H                  1.48890100    0.84981300   -4.10643900
 H                 -1.42746700    3.48261800   -0.28175400
 H                 -1.15489100    2.49844600    1.16933900
 H                  1.15489100   -2.49844600    1.16933900
 H                  1.42746700   -3.48261800   -0.28175400
 H                 -6.17630200    4.77837000    3.25354500
 H                 -5.00391000    2.66494000    3.93519800
 H                 -3.04775200    1.82693200    2.60316200
 H                  3.04775200   -1.82693200    2.60316200
 H                  5.00391000   -2.66494000    3.93519800
 H                  6.17630200   -4.77837000    3.25354500
 H                 -2.53575400    5.04902800   -1.01240200
 H                 -3.70413900    7.12642200   -1.63692700
 H                 -5.63829200    7.97344400   -0.26280900
 H                 -6.38862700    6.68469800    1.74644300
 H                  6.38862700   -6.68469800    1.74644300
 H                  5.63829200   -7.97344400   -0.26280900
 H                  3.70413900   -7.12642200   -1.63692700
 H                  2.53575400   -5.04902800   -1.01240200
 H                 -0.80305500    3.53161100   -4.09000100
 H                 -0.69171100    5.63663100   -2.78753200
 H                  2.09891500    3.73175100   -0.04850100
 H                  2.07309800    1.71721200   -1.39458100
 H                  0.80305500   -3.53161100   -4.09000100
 H                  0.69171100   -5.63663100   -2.78753200
 H                 -2.09891500   -3.73175100   -0.04850100
 H                 -2.07309800   -1.71721200   -1.39458100
 H                  0.60202600   -9.33650900   -0.41508700
 H                  1.64978300   -7.75698600    1.24125600
 H                  0.58868500   -8.95138100    2.07266600
 H                  0.18062900   -6.61783200    2.94196200
 H                  0.87816700   -5.41662900    0.86494700
 H                 -0.72789300   -4.84834500    1.40973800
 H                 -0.36643500   -7.59861000   -1.94996200
 H                  1.10310000   -7.00261300   -1.10347300
 H                 -2.30571700   -6.54667200    2.57278100
 H                 -1.75417300   -8.23431200    2.85234200
 H                 -1.49894500   -9.83602900    0.89318000
 H                 -1.88556400   -9.28787700   -0.77515600
 H                 -2.66229000   -6.87871500   -1.18344800
 H                 -2.85355700   -5.76779300    0.21068000
 H                 -3.34713000   -8.11526900    0.90271900
 H                 -0.60202600    9.33650900   -0.41508700
 H                 -1.64978300    7.75698600    1.24125600
 H                 -0.58868500    8.95138100    2.07266600
 H                 -0.18062900    6.61783200    2.94196200
 H                 -0.87816700    5.41662900    0.86494700
H                  0.72789300    4.84834500    1.40973800
 H                  0.36643500    7.59861000   -1.94996200
 H                 -1.10310000    7.00261300   -1.10347300
 H                  2.30571700    6.54667200    2.57278100
 H                  1.75417300    8.23431200    2.85234200
 H                  1.49894500    9.83602900    0.89318000
 H                  1.88556400    9.28787700   -0.77515600
 H                  2.66229000    6.87871500   -1.18344800
 H                  2.85355700    5.76779300    0.21068000
 H                  3.34713000    8.11526900    0.90271900
 Cu                 0.00000000    0.00000000    1.25649800
 Cl                -1.72183700   -1.35879500    1.81681800
 Cl                 1.72183700    1.35879500    1.81681800

35
product
C                  0.75110400   -0.60482600    0.22125100
 C                 -0.69393400   -0.88923300   -0.33216800
 O                 -0.87050000   -1.63806800   -1.28490500
 N                 -1.66228200   -0.17671400    0.32061600
 H                 -1.33260600    0.40878300    1.09278000
 C                 -3.06160700   -0.15517000    0.10476700
 C                 -3.81254800    0.70187500    0.93804700
 C                 -3.71683300   -0.92800000   -0.87727600
 C                 -5.20142800    0.79130200    0.79627600
 H                 -3.29397600    1.30121300    1.70191600
 C                 -5.11087500   -0.82477800   -1.00366300
 H                 -3.14551300   -1.59587700   -1.52578400
 C                 -5.86178300    0.02643900   -0.17877700
 H                 -5.76840400    1.46386500    1.45406800
 H                 -5.61550600   -1.43002200   -1.76932300
 H                 -6.95157600    0.09316900   -0.29319200
 C                  1.09121200    0.88255100    0.05898600
 C                  0.76295100    1.47493900   -1.18010100
 C                  1.78578900    1.63308500    1.02301900
 C                  1.11027900    2.80607500   -1.44213600
 H                  0.23292900    0.88335400   -1.94340900
 C                  2.12758100    2.96924200    0.75617800
 H                  2.07066300    1.17114700    1.97600500
 C                  1.79147800    3.55921100   -0.47095500
H                  0.84552000    3.25718900   -2.40787200
 H                  2.66777200    3.54942400    1.51657400
 H                  2.06134600    4.60446000   -0.67343000
 C                  1.73964400   -1.51221200   -0.54011300
 H                  1.56922600   -2.56675800   -0.25816500
 H                  1.52373300   -1.41876200   -1.62093600
 C                  3.21744400   -1.17513300   -0.34507700
 F                  3.97452600   -2.20067800   -0.77885000
 F                  3.54385100   -0.94300700    0.93912100
 F                  3.58003600   -0.08782000   -1.05002300
 Cl                 0.72587100   -1.10754700    1.97787600

34
radical
C                  0.92528800   -0.07626200    0.50111200
 C                 -0.40750300   -0.75559200    0.44086300
 O                 -0.55394000   -1.96183900    0.64672100
 N                 -1.47203800    0.10275100    0.18053300
 H                 -1.22438500    1.02008300   -0.19357400
 C                 -2.84102700   -0.22292700    0.04672800
 C                 -3.65915500    0.73206500   -0.59882000
 C                 -3.42255400   -1.40768100    0.55096200
 C                 -5.03220000    0.51090200   -0.74793600
 H                 -3.20218500    1.65503200   -0.98845200
 C                 -4.80108600   -1.61321200    0.38922100
 H                 -2.80283700   -2.15225100    1.05490700
 C                 -5.61445500   -0.66865300   -0.25572400
 H                 -5.64850700    1.26600200   -1.25476200
 H                 -5.24463400   -2.53810800    0.78340400
 H                 -6.69128300   -0.84802200   -0.37271400
 C                  2.13613000   -0.79720500    0.17451000
 C                  3.43018000   -0.27259000    0.49365600
 C                  2.10071400   -2.05102800   -0.52188500
 C                  4.59793100   -0.96281400    0.16780100
 H                  3.52457400    0.69276700    1.00405600
 C                  3.27610800   -2.72652100   -0.84961300
 H                  1.13514700   -2.48121200   -0.80177900
 C                  4.53406900   -2.19754400   -0.50386400
 H                  5.57180000   -0.53275700    0.43873900
 H                  3.21266100   -3.68209200   -1.38784300
 H                  5.45503900   -2.73778600   -0.76093400
 C                  0.98281100    1.33533200    1.05430700
 H                  0.04041100    1.59634500    1.57160800
 H                  1.79101000    1.44804400    1.80318700
 C                  1.21356700    2.41798400   -0.00254400
 F                  0.21086500    2.42666600   -0.91891500
 F                  2.35616300    2.24661900   -0.68031600
 F                  1.24475700    3.63825900    0.55856500

170
TS-Cu-R
C                 -0.00650300   -3.09805700   -0.79552100
 C                  0.83006800   -2.84891900   -2.03068300
 C                  1.49751700   -1.48799700   -2.04343700
 O                 -0.68737300   -4.26761500   -0.80747400
 C                 -1.27426200   -4.37174400    0.52762400
 C                 -1.26768600   -2.91476200    1.03102500
 N                 -0.17662900   -2.33302800    0.22183400
 N                  1.57854700   -0.60855200   -1.10776600
 C                  2.47997500    0.46009300   -1.56843500
 C                  2.95181100   -0.04211800   -2.96101200
 O                  2.17254100   -1.24995500   -3.18831300
 C                  2.00580500   -3.90131100   -2.11640200
 C                 -0.11262000   -3.02547100   -3.27769900
C                 -1.47360600   -2.36330400   -3.11647000
 C                  3.20460700   -3.52590000   -1.25802300
 C                 -2.53553100   -2.10018500    0.66669000
 C                  3.62842300    0.65817200   -0.55781900
 C                 -3.62139500   -2.11669900    1.72777700
 C                  4.37987300    1.94926200   -0.85541100
 C                 -4.76153400   -2.99816900    1.69247500
 C                 -5.76823400   -2.87520600    2.72255200
 C                 -5.60789100   -1.90123600    3.75512600
 C                 -4.50166500   -1.06762500    3.77026500
 C                 -3.51640000   -1.17765400    2.75117400
 C                  3.73054800    3.14715800   -0.54854800
 C                  4.31642200    4.40905600   -0.82850900
 C                  5.56557900    4.47698600   -1.42279100
 C                  6.27371800    3.28513300   -1.75523400
 C                  5.67818100    1.99477000   -1.47673500
 C                 -5.00094800   -3.93361100    0.63236300
 C                 -6.14182300   -4.72270900    0.61033200
 C                 -7.10767300   -4.62756200    1.65109500
 C                 -6.92221300   -3.71726200    2.67813600
 C                  7.56858000    3.34521300   -2.35591700
 C                  8.26780900    2.19328300   -2.67293300
 C                  7.68907900    0.92261500   -2.40147300
 C                  6.43094700    0.82735500   -1.82523200
 C                 -2.64169700   -3.14220000   -3.19887900
 C                 -3.91480000   -2.58103500   -2.99558900
 C                 -4.06513100   -1.22374600   -2.64160300
 C                 -2.88625900   -0.44492800   -2.55856300
 C                 -1.62189500   -0.99039800   -2.81629700
 C                  4.43593100   -3.21164300   -1.86135500
 C                  5.54618400   -2.81253600   -1.09369300
 C                  5.44454600   -2.64513000    0.30412100
 C                  4.19263400   -2.93238400    0.89863500
 C                  3.10616200   -3.38845600    0.14404400
 C                  9.03846200   -1.42622300    1.32402600
 C                  8.61589100   -0.03646500    1.84766200
 C                  7.30952300   -0.16847800    2.66011800
 C                  6.20027300   -0.71287700    1.73620700
 C                  6.59006500   -2.11700700    1.18205000
 C                  7.92639800   -1.98196600    0.40962700
 C                  7.52592900   -1.13643200    3.84211800
 C                  9.26130700   -2.38570600    2.51025200
 C                  6.83710600   -3.07232900    2.38552800
 C                  7.94753700   -2.52148500    3.30591600
 C                 -7.89780300   -0.97141100   -1.80441700
 C                 -7.71469400   -0.86870900   -0.27417900
 C                 -6.52234200    0.05913600    0.03190100
 C                 -5.25325200   -0.50752700   -0.61930500
 C                 -5.39867800   -0.63190000   -2.15923500
 C                 -6.61163800   -1.55866700   -2.42703300
 C                 -6.76668000    1.46636800   -0.55191800
 C                 -8.17537700    0.43205600   -2.38094600
 C                 -5.70714300    0.76872700   -2.74880900
 C                 -6.97509900    1.35401100   -2.08259200
 H                 -0.61416600   -5.03199200    1.12532000
 H                 -2.27459900   -4.82460600    0.41970100
 H                 -1.01695500   -2.82234700    2.10543600
 H                  1.89890000    1.40170500   -1.63822500
 H                  2.74889600    0.64867000   -3.79742600
 H                  4.02154500   -0.33562700   -2.96502600
 H                  1.57492900   -4.88546100   -1.83749400
 H                  2.31370500   -3.95448800   -3.18104500
 H                 -0.25462100   -4.11676700   -3.41836200
 H                  0.44237200   -2.64501700   -4.15915000
 H                 -2.88538900   -2.43720000   -0.33155900
 H                 -2.21217900   -1.04423100    0.52779600
 H                  3.18720400    0.71449000    0.46079300
 H                  4.25385600   -0.25459500   -0.57917600
 H                 -6.38536700   -1.82591500    4.53004400
 H                 -4.38914200   -0.30107100    4.54965300
 H                 -2.65612500   -0.48541600    2.74230900
 H                  2.74243500    3.10500200   -0.05809300
 H                  3.77498100    5.32537700   -0.55642100
 H                  6.03830300    5.44589200   -1.64211500
 H                 -4.29370200   -3.99648400   -0.20790100
 H                 -6.30448200   -5.42254600   -0.22097700
 H                 -8.00296500   -5.26316300    1.62678700
 H                 -7.66933800   -3.61597500    3.47951400
 H                  8.00075700    4.33706200   -2.55617400
 H                  9.26498300    2.25546600   -3.12885600
 H                  8.24320500    0.00504600   -2.64704000
 H                  6.01622900   -0.16740400   -1.61760500
 H                 -2.54969000   -4.21670300   -3.42153200
 H                 -4.79341200   -3.23224400   -3.08701800
 H                 -2.95728500    0.60170400   -2.23512700
 H                 -0.73906500   -0.33240300   -2.77048200
 H                  4.53089400   -3.29251100   -2.95619200
 H                  6.49538800   -2.61502300   -1.61026000
 H                  4.04199100   -2.78350500    1.97623700
 H                  2.16496300   -3.60850000    0.66954500
 H                  9.97600000   -1.33366000    0.73435600
 H                  8.45766600    0.65645900    0.98934100
 H                  9.42217500    0.38898800    2.48533400
 H                  7.00335000    0.82841900    3.04212600
 H                  6.05866600   -0.01008500    0.88537200
 H                  5.22835800   -0.77749100    2.27808900
 H                  8.22218500   -2.97782500    0.00596200
 H                  7.79897100   -1.29187300   -0.45233700
 H                  6.58803600   -1.22680100    4.43282200
 H                  8.31375000   -0.73817600    4.51943600
 H                 10.06767500   -1.99486100    3.16969400
 H                  9.58514100   -3.38258500    2.13647600
 H                  7.11797200   -4.07701500    1.99631400
 H                  5.90288000   -3.19268200    2.97349200
 H                  8.09343900   -3.22309300    4.15516600
 H                 -8.74919000   -1.64756300   -2.03526100
 H                 -7.52224300   -1.87766200    0.15937200
 H                 -8.64333300   -0.46960400    0.19160300
 H                 -6.36156400    0.10303100    1.13399100
 H                 -5.06102000   -1.52388500   -0.24136600
 H                 -4.37640500    0.12652400   -0.36381900
 H                 -6.73957500   -1.71235200   -3.52333700
 H                 -6.42836600   -2.55351400   -1.96007800
 H                 -5.88393200    2.11228400   -0.33988200
 H                 -7.65537700    1.94048400   -0.07824700
 H                 -9.10158200    0.84959600   -1.92712900
 H                 -8.33840000    0.36827300   -3.48005900
 H                 -5.85554500    0.68771800   -3.84956100
 H                 -4.85463900    1.45749100   -2.57563100
 H                 -7.16688100    2.36444600   -2.50362800
 Cu                 0.84005500   -0.68265500    0.83829400
 Cl                 1.44787200   -1.30835600    2.88725000
 Cl                 0.50843100    1.55494800    1.13881700
 C                  0.62889100    5.84132700    2.34596100
 C                 -0.05310500    4.69997900    1.91979700
 C                 -0.17907700    4.39105500    0.53239600
 C                  0.46687600    5.25027100   -0.39629800
 C                  1.14204700    6.39892600    0.04055700
 C                  1.22152600    6.70730600    1.40745700
 H                  0.72382600    6.04439800    3.42083900
 H                 -0.44831200    3.98763800    2.65752100
 H                  0.42194500    5.03875900   -1.46936100
 H                  1.61355000    7.05824800   -0.70132000
 H                  1.75905600    7.60381300    1.74327100
 C                 -0.88181900    3.16790300    0.10697800
 C                 -0.70738000    2.61535200   -1.29426800
 H                  0.31469200    2.81078100   -1.66898200
 C                 -1.69363300    3.15355100   -2.33302600
 F                 -1.57998900    2.44446800   -3.47192700
 F                 -2.97326800    3.06722000   -1.92223300
 F                 -1.47746800    4.44747500   -2.64378000
 C                 -2.16809500    2.66749500    0.73844700
 O                 -2.59683100    1.54039200    0.48618600
 N                 -2.82081200    3.58518600    1.53189600
 H                 -2.41208500    4.52118900    1.56211800
 C                 -4.04474300    3.45474800    2.22287200
 C                 -4.55527300    4.63114400    2.81847200
 C                 -4.74891200    2.23926400    2.36777700
 C                 -5.74883000    4.60126000    3.54538300
 H                 -4.00096900    5.57539900    2.70428000
 C                 -5.94552900    2.22881300    3.10260600
 H                 -4.37626900    1.32116600    1.90515900
 C                 -6.45441500    3.39526100    3.69328200
 H                 -6.12782100    5.52677900    3.99913800
 H                 -6.47976600    1.27384500    3.21382300
 H                 -7.39166400    3.36712400    4.26400500
 H                 -0.86581900    1.51784700   -1.24333200

170
TS-Cu-S
C                 -0.53154600   -2.92597400   -1.34600500
 C                  0.27213400   -2.32659000   -2.48195100
C                  0.85572100   -0.96864400   -2.12186400
 O                 -1.26549500   -4.01006300   -1.68002500
 C                 -2.10182300   -4.30300700   -0.51855900
 C                 -1.80770900   -3.14346700    0.47574300
 N                 -0.67122100   -2.46398800   -0.15984700
 N                  0.85342000   -0.34808700   -0.99076700
 C                  1.82940200    0.75884800   -1.12068500
 C                  1.83706300    0.96365800   -2.64014700
 O                  1.52568800   -0.37063100   -3.14231000
 C                  1.45835100   -3.26695200   -2.91927900
 C                 -0.72984600   -2.19068800   -3.69397600
 C                 -2.08321700   -1.61682500   -3.30314100
 C                  2.70233200   -3.16091100   -2.04848900
 C                 -2.91596200   -2.05172900    0.60288200
 C                  3.14319600    0.22320400   -0.52194300
 C                 -3.72874200   -2.10918200    1.88389800
 C                  4.21663600    1.25508900   -0.25557200
 C                 -5.06813100   -2.63207400    1.93950800
 C                 -5.78072200   -2.58580100    3.19767000
 C                 -5.12651800   -2.07235700    4.35820100
 C                 -3.81733000   -1.62377700    4.29050400
 C                 -3.12576600   -1.63522600    3.04930300
 C                  4.15147100    1.96070500    0.94483400
 C                  5.23249900    2.76285100    1.39053300
 C                  6.38839400    2.84833100    0.62948100
 C                  6.48297700    2.18394600   -0.62995000
 C                  5.36958200    1.39090600   -1.10341800
 C                 -5.73776200   -3.20328100    0.81079100
 C                 -7.03281000   -3.69016100    0.91013100
 C                 -7.73721900   -3.62292200    2.14457000
 C                 -7.12026100   -3.07927500    3.25924200
 C                  7.67402000    2.25420500   -1.41683300
 C                  7.76945600    1.59870300   -2.63333100
 C                  6.66573100    0.84189600   -3.11816000
 C                  5.50176000    0.73549900   -2.37119200
 C                 -3.23365300   -2.43058000   -3.28258000
 C                 -4.48621200   -1.93404300   -2.87529700
 C                 -4.62774100   -0.59477900   -2.45662400
 C                 -3.47579600    0.21960200   -2.51001700
 C                 -2.22933600   -0.26711700   -2.91793800
 C                  3.92971500   -2.78134700   -2.62232100
 C                  5.08551500   -2.61025500   -1.83659000
 C                  5.04608000   -2.77228200   -0.43587200
 C                  3.81229500   -3.17636200    0.13101000
 C                  2.66862200   -3.37632900   -0.65198700
 C                  8.67782700   -1.75633000    0.67090000
 C                  8.28142400   -0.65164800    1.67225700
 C                  7.04447200   -1.10994500    2.47272200
 C                  5.87826400   -1.37496400    1.49813400
 C                  6.24750200   -2.49637000    0.48286800
 C                  7.50215500   -2.02140300   -0.29388900
 C                  7.37986800   -2.40393500    3.24387700
 C                  9.02156100   -3.04891800    1.44025400
 C                  6.61848800   -3.78275700    1.27423800
 C                  7.78769200   -3.50886300    2.24449700
 C                 -8.38104600   -0.32917900   -1.34216600
 C                 -8.10957800    0.10514500    0.11481100
 C                 -6.96126600    1.13425500    0.13405300
 C                 -5.68669100    0.48280100   -0.44172400
 C                 -5.92498100    0.01901500   -1.91220400
 C                 -7.11124900   -0.97429400   -1.93608000
 C                 -7.33414900    2.36297800   -0.72179900
 C                 -8.76741600    0.90168300   -2.18879200
 C                 -6.32954000    1.26745400   -2.74936400
 C                 -7.60646800    1.91802300   -2.17406700
 H                 -1.80607300   -5.29828900   -0.14107300
 H                 -3.15070500   -4.32741600   -0.87620200
 H                 -1.50162400   -3.49909400    1.48033600
 H                  1.49457900    1.64465100   -0.54898200
 H                  1.01516800    1.64154000   -2.97233100
 H                  2.79765000    1.28619600   -3.07701300
 H                  1.04365000   -4.29773400   -2.94082100
 H                  1.71790100   -2.99263400   -3.96321800
 H                 -0.86192700   -3.20812900   -4.11452600
 H                 -0.22530200   -1.56719200   -4.45965100
 H                 -3.53131100   -2.04911200   -0.31682000
 H                 -2.37172100   -1.07921500    0.59107800
 H                  2.87522700   -0.24863600    0.45174200
 H                  3.50534900   -0.60210000   -1.16144100
 H                 -5.68249100   -2.05423400    5.30732400
 H                 -3.31074900   -1.23849800    5.18503900
 H                 -2.09292500   -1.24577100    2.99873100
 H                  3.25516500    1.84319800    1.57879400
 H                  5.15228700    3.29803300    2.34607400
 H                  7.25148800    3.43610500    0.97692300
 H                 -5.22446200   -3.24649800   -0.16165400
 H                 -7.52304000   -4.12066800    0.02530700
 H                 -8.76484000   -4.00474900    2.20940400
 H                 -7.64814100   -3.02831700    4.22322000
 H                  8.51750600    2.84608400   -1.03051700
 H                  8.69180600    1.66125900   -3.22633000
 H                  6.74172800    0.32839700   -4.08680300
 H                  4.67828000    0.11670500   -2.75305900
H                 -3.13853900   -3.48504600   -3.58402800
 H                 -5.35094900   -2.61179100   -2.88105000
 H                 -3.57409700    1.27168500   -2.23407900
 H                 -1.36713000    0.42182500   -2.95885600
 H                  3.98020500   -2.60046100   -3.70826200
 H                  6.01290900   -2.29549900   -2.33262700
 H                  3.71910700   -3.31021100    1.21823400
 H                  1.74038400   -3.67941700   -0.14603400
 H                  9.55874300   -1.42610500    0.07912000
 H                  8.05111400    0.29019800    1.12599900
 H                  9.12877400   -0.44651100    2.36414600
 H                  6.74024100   -0.30972700    3.18155900
 H                  5.65763200   -0.44667800    0.93382600
 H                  4.95908600   -1.64998000    2.06350100
 H                  7.79799000   -2.79588600   -1.03850500
 H                  7.26586900   -1.08433600   -0.85024900
 H                  6.49657500   -2.73401500    3.83382100
 H                  8.21162000   -2.21680900    3.95893800
 H                  9.87699100   -2.86466100    2.12748600
 H                  9.32822500   -3.84661600    0.72726100
 H                  6.89330400   -4.58606200    0.55368500
 H                  5.73337500   -4.13756700    1.84598900
 H                  8.02692100   -4.44305100    2.79688200
 H                 -9.20584600   -1.07379400   -1.36293600
 H                 -7.83442900   -0.77704100    0.73707600
 H                 -9.03018000    0.55329700    0.55013200
 H                 -6.76354000    1.45875900    1.17701000
 H                 -5.38253800   -0.38841900    0.18368600
 H                 -4.85241900    1.21787300   -0.41648400
 H                 -7.30394900   -1.29095900   -2.98728700
 H                 -6.85331000   -1.88205300   -1.35107500
 H                 -6.50012700    3.10013000   -0.69949900
 H                 -8.23645600    2.85955400   -0.30148700
 H                 -9.68782300    1.37296700   -1.77866500
 H                 -8.98654100    0.58889500   -3.23393900
 H                 -6.48833100    0.96015300   -3.80740700
 H                 -5.50634100    2.01585600   -2.73540700
 H                 -7.87235300    2.80068600   -2.79436200
 Cu                 0.37597400   -1.04987000    0.90665600
 Cl                 1.01391300   -2.24435000    2.65501800
 Cl                 0.00104300    1.03636500    1.78855700
 C                 -1.30783300    2.90838900    1.04895300
 C                 -0.16934800    3.87088200    1.31395700
 O                  0.00789100    4.38051300    2.41746400
 N                  0.69848100    4.05177000    0.24620500
 H                  0.40455500    3.70257600   -0.66318100
 C                  1.97280900    4.65790900    0.21710800
 C                  2.72409000    4.47210500   -0.96800400
 C                  2.52333200    5.41138600    1.27594300
 C                  4.00027600    5.02514100   -1.10269100
 H                  2.29719700    3.86329900   -1.78451300
 C                  3.80056400    5.97310000    1.11742600
 H                  1.95348000    5.55912700    2.19576100
 C                  4.54378000    5.79245300   -0.05857900
 H                  4.57746000    4.84175800   -2.01939700
 H                  4.21884700    6.56647000    1.94233200
 H                  5.54744900    6.22680100   -0.15596400
 C                 -2.48395700    2.90939100    1.93604000
 C                 -3.30626300    1.75019400    2.00150400
 C                 -2.86650000    4.04368600    2.70068600
 C                 -4.45418300    1.71380500    2.79451800
 H                 -3.00411300    0.83809300    1.47116900
 C                 -4.03710800    4.01168400    3.47002400
 H                 -2.25362800    4.94929600    2.67148400
 C                 -4.83343500    2.85533300    3.52630400
 H                 -5.04395800    0.78481500    2.84194600
 H                 -4.32800200    4.90473400    4.03928100
 H                 -5.73966900    2.83885000    4.14681800
 C                 -1.53468700    2.34536400   -0.34622800
 H                 -0.59667000    2.05079800   -0.85241700
 H                 -2.14622100    1.42219200   -0.31161700
 C                 -2.26673300    3.35189600   -1.24441700
 F                 -1.81641800    4.60905100   -1.07587400
 F                 -3.59243300    3.37074000   -1.01197300
 F                 -2.07997800    3.04330500   -2.54762500
