70
singlet_s_NH
 C                  1.31943200    0.07785400    2.87040000
 C                  0.46905400   -0.33145700    3.89497900
 C                 -0.88973800   -0.52765600    3.64160900
 C                 -1.40392900   -0.29230800    2.36586600
 C                 -0.52887100    0.12659600    1.36686100
 C                  0.85787400    0.29771700    1.55959100
 S                 -1.14579500    0.32392400   -0.30888900
 C                 -2.07955700    1.85584600   -0.33416300
 C                 -3.12292000    1.95802100   -1.25630900
 C                 -3.81392300    3.16389500   -1.35016800
 C                 -3.45934300    4.23806000   -0.53354000
 C                 -2.40670300    4.12012800    0.37649100
 C                 -1.69848300    2.92561700    0.47937800
 N                  0.24371000    0.60278000   -1.02505800
 H                  2.37330700    0.26463700    3.09607300
 H                  0.86264100   -0.48957300    4.90149200
 H                 -1.55802600   -0.85441800    4.44041300
 H                 -2.46616100   -0.44474300    2.16558600
 H                  1.35270700    1.39416600    1.07949700
 H                 -3.39419800    1.10355500   -1.88108700
 H                 -4.63587500    3.26128800   -2.06161000
 H                 -4.00850700    5.17880500   -0.60700100
 H                 -2.13059400    4.96586800    1.00891800
 H                 -0.86000100    2.83399200    1.17356000
 H                  0.10520900    0.75490700   -2.02513300
 C                  1.68304700   -2.20007500   -0.06860700
 C                  2.91723000   -1.79664000    0.56901600
 C                  1.78607400   -1.85704700   -1.45842600
 C                  3.71329600   -1.11961800   -0.39223200
 C                  3.00536200   -1.13783800   -1.65530000
 C                  2.50461100    2.59963300   -0.11163900
 O                  1.68740700    2.66266200    0.84629400
 O                  2.81050900    1.51547100   -0.69088500
 Co                 1.89259100   -0.17411400   -0.24964100
 C                  3.50248800   -0.53789200   -2.91617700
 H                  2.70524300   -0.41104100   -3.65854600
 H                  3.95239700    0.44657100   -2.73514700
 H                  4.27500700   -1.17461900   -3.37461900
 C                  5.04305900   -0.50529300   -0.17179000
 H                  5.14409400    0.43753700   -0.72350700
 H                  5.23688700   -0.30142900    0.88815200
 H                  5.83898300   -1.17880600   -0.52595500
 C                  3.33156300   -2.13856500    1.95102400
 H                  2.48094100   -2.33776600    2.61249100
 H                  3.93676800   -3.05898000    1.92121600
 H                  3.96110100   -1.36794500    2.41304400
 C                  0.58286200   -2.96676000    0.56984500
 H                 -0.38108400   -2.78748200    0.07447900
 H                  0.77958700   -4.04969100    0.52234300
 H                  0.46789800   -2.70712800    1.63153100
 C                  0.77594200   -2.16438000   -2.49634500
 H                  0.92234600   -3.19808800   -2.84733800
 H                 -0.24913400   -2.08280700   -2.11271200
 H                  0.86987600   -1.51520800   -3.37555900
 C                  3.14319400    3.86523300   -0.58497300
 C                 -3.18057400   -1.38773800   -0.58149600
 C                 -3.49070700   -2.63066800   -1.16017500
 C                 -4.14403700   -0.77079900    0.23593400
 C                 -4.72157400   -3.23468700   -0.92846900
 H                 -2.74555600   -3.10888100   -1.79999900
 C                 -5.37392600   -1.38558800    0.46351200
 H                 -3.94534900    0.20210100    0.69241200
 C                 -5.67198700   -2.61800600   -0.11428500
 H                 -4.93951400   -4.20014700   -1.39021100
 H                 -6.10745300   -0.88863300    1.10240300
 H                 -6.63658700   -3.09433200    0.06846000
 N                 -1.91602000   -0.86733400   -0.90761200
 H                  2.37224400    4.51414700   -1.02050000
 H                  3.56670900    4.41106900    0.26639100
 H                  3.91680000    3.67468500   -1.33407800
70
singlet_s_NPh
 C                  1.82472900   -2.82380200    1.04537500
 C                  1.30089600   -4.11275300    1.11469200
 C                 -0.08170300   -4.31423400    1.08099600
 C                 -0.94629100   -3.22119000    1.01397100
 C                 -0.38989100   -1.94982900    0.91400300
 C                  0.99375400   -1.69496200    0.91271500
 S                 -1.41189000   -0.49457500    1.12073500
 N                 -0.50290000    0.54437600    0.26431500
 H                  2.90466000   -2.68480400    1.13798000
 H                  1.96996900   -4.96969300    1.21992500
 H                 -0.49101900   -5.32457700    1.14045900
 H                 -2.02968200   -3.36454000    1.04161800
 H                  1.27557800   -0.75418000    1.77018400
 C                  2.84147500   -0.81309900   -1.45360800
 C                  3.05446900    0.58668700   -1.34272000
 C                  1.51627300   -1.01698200   -2.00055000
 C                  1.86654200    1.26968500   -1.79529100
 C                  0.95672200    0.26678900   -2.27060700
 C                  1.99235400    1.03829200    2.37375600
 O                  1.41337700    0.00929000    2.82910400
 O                  2.14856400    1.24395500    1.13697000
 C                 -2.94669900   -0.84894600    0.28226300
 C                 -4.14244500   -0.38666200    0.82807100
 C                 -2.90137400   -1.48286600   -0.96075900
 C                 -5.31874400   -0.56727100    0.10183100
 H                 -4.13601900    0.10146400    1.80347900
 C                 -4.08551700   -1.66630800   -1.66829800
 H                 -1.95069400   -1.84560200   -1.35956000
 C                 -5.29188200   -1.20111900   -1.13995800
 H                 -6.26420100   -0.21071900    0.51464700
 H                 -4.06820400   -2.17516500   -2.63396100
 H                 -6.21865300   -1.34112500   -1.69972000
 C                 -0.33636500    0.51136500   -2.94685600
 H                 -0.66763200    1.55110500   -2.85352600
 H                 -0.22750800    0.29809100   -4.02187500
 H                 -1.13764000   -0.13856700   -2.57173200
 C                  0.92408200   -2.32630200   -2.37309600
 H                  1.12437000   -3.10519200   -1.62460900
 H                 -0.16271500   -2.26223100   -2.51288000
 H                  1.34390900   -2.68282100   -3.32708300
 C                  3.86580800   -1.86301300   -1.22334500
 H                  4.58704000   -1.86049000   -2.05618200
 H                  4.45017900   -1.69655300   -0.30844800
 H                  3.43263100   -2.86900700   -1.17876900
 C                  4.27951800    1.24296300   -0.83464100
 H                  4.83772200    0.60192600   -0.14164100
 H                  4.95096000    1.47569500   -1.67633400
 H                  4.05610300    2.18538600   -0.32220300
 C                  1.68322500    2.74171000   -1.83558100
 H                  2.05974700    3.21500100   -0.91854000
 H                  2.23335700    3.18494000   -2.68061200
 H                  0.62883900    3.02658400   -1.94264300
 Co                 1.38741900    0.04226000   -0.23521800
 C                  2.50653200    2.05072500    3.34356200
 N                 -1.87582700   -0.16393700    2.54736900
 H                 -1.05629100    0.05087000    3.12568900
 C                 -1.04220500    1.86363100    0.16281800
 C                 -0.51960400    2.92054300    0.92225600
 C                 -2.10886700    2.13180300   -0.71269200
 C                 -1.02286300    4.21142800    0.78310000
 H                  0.29225900    2.72935000    1.62127800
 C                 -2.61647400    3.42270500   -0.84064500
 H                 -2.54325600    1.31944600   -1.29876100
 C                 -2.06995400    4.47014700   -0.10041700
 H                 -0.59936000    5.02121400    1.38115500
 H                 -3.44578200    3.60976800   -1.52630300
 H                 -2.46574400    5.48223600   -0.20388400
 H                  1.68602200    2.39407100    3.98676800
 H                  3.24242300    1.58119400    4.00868000
 H                  2.96110600    2.90526800    2.83409500
70
singlet_r_NH
 C                  0.75421500   -0.50670200    2.86622300
 C                 -0.15157200   -0.71732500    3.90316200
 C                 -1.52389800   -0.63962200    3.66516300
 C                 -1.98171100   -0.34114900    2.38334900
 C                 -1.05243200   -0.15659400    1.36284800
 C                  0.34373100   -0.22306700    1.54818500
 S                 -1.65462600    0.32894300   -0.26042300
 N                 -0.47080600   -0.34428900   -1.11111800
 H                  1.82254200   -0.50235100    3.09670500
 H                  0.21537200   -0.92613000    4.91039000
 H                 -2.23752500   -0.79879600    4.47551400
 H                 -3.05355800   -0.26701300    2.17982700
 H                  1.25382600    0.65620300    1.16993100
 H                 -0.46649200    0.06044600   -2.05175900
 C                  1.64596500   -2.66367800    0.29822200
 C                  2.84515800   -1.85488400    0.42988100
 C                  1.26327500   -2.65484800   -1.07247500
 C                  3.16726500   -1.34807300   -0.85984400
 C                  2.15680500   -1.78292900   -1.78937600
 C                  2.21141200    1.90341500   -0.11104200
 O                  2.10753100    1.68828600    1.12727700
 O                  1.82113000    1.05693900   -0.97560500
 C                 -3.15883000   -0.60582500   -0.49161200
 C                 -3.05576600   -1.99624300   -0.42499900
 C                 -4.37113900    0.03315300   -0.74187200
 C                 -4.20033900   -2.76518600   -0.60810300
 H                 -2.08716800   -2.46219100   -0.22932300
 C                 -5.50710100   -0.75270700   -0.93349400
 H                 -4.40900900    1.12192000   -0.78557500
 C                 -5.42390200   -2.14292700   -0.86554600
 H                 -4.13837500   -3.85370600   -0.55399900
 H                 -6.46529400   -0.27016000   -1.13469500
 H                 -6.31991100   -2.74885200   -1.01340200
 C                  2.09873300   -1.45358800   -3.23533600
 H                  2.82284700   -2.05057300   -3.81120900
 H                  1.10716600   -1.65604700   -3.65971900
 H                  2.33429600   -0.39609500   -3.41663600
 C                  0.12808000   -3.39278000   -1.67457200
 H                  0.50866300   -4.14614800   -2.38092600
 H                 -0.46464100   -3.92699500   -0.92242300
 H                 -0.54466700   -2.73161500   -2.23792600
 C                  0.98545400   -3.45224000    1.37056300
 H                  1.19818200   -4.52539000    1.24840400
 H                  1.33095700   -3.16291400    2.36967800
 H                 -0.10755200   -3.33458600    1.35858900
 C                  3.68389600   -1.67254000    1.64398000
 H                  4.67454000   -2.12761300    1.49280500
 H                  3.85746000   -0.61214900    1.87827600
 H                  3.24614800   -2.14887200    2.52851600
 C                  4.32503800   -0.48158000   -1.17911300
 H                  4.62821200    0.13505600   -0.32282500
 H                  5.19217000   -1.10580300   -1.44686400
 H                  4.12303200    0.17980800   -2.02983100
 Co                 1.28659900   -0.71778400   -0.30804000
 C                  2.80233700    3.17967200   -0.60634400
 N                 -2.13678100    1.77343300   -0.48555500
 C                 -1.34329300    2.92390800   -0.30030300
 C                 -1.31385600    3.86677900   -1.33972700
 C                 -0.68579200    3.21726100    0.90460200
 C                 -0.64729500    5.07735800   -1.17236200
 H                 -1.84059300    3.64047100   -2.26885900
 C                 -0.01469300    4.42794800    1.06000400
 H                 -0.71821400    2.50698100    1.73445600
 C                  0.00462900    5.36526300    0.02780200
 H                 -0.64432600    5.80589500   -1.98629600
 H                  0.49184500    4.63901400    2.00474500
 H                  0.52069700    6.31843900    0.15946500
 H                  3.13558800    3.81200100    0.22132800
 H                  3.64047600    2.96896300   -1.28274400
 H                  2.04672800    3.71847100   -1.19361800
70
siglet_r_NPh
 C                  1.40209700   -2.83336200    1.24031900
 C                  1.15902600   -4.15069500    0.85895200
 C                  0.16559900   -4.43931600   -0.08040800
 C                 -0.60083300   -3.41000900   -0.62650300
 C                 -0.33499200   -2.11061300   -0.20960500
 C                  0.66514100   -1.75777200    0.71025700
 S                 -1.32680300   -0.80907600   -0.89028300
 C                 -2.93270900   -0.84879100   -0.07083300
 C                 -3.99278100   -1.44074200   -0.75824000
 C                 -5.23966800   -1.50224500   -0.13960700
 C                 -5.40876900   -0.98195600    1.14331300
 C                 -4.33353900   -0.40135600    1.81812000
 C                 -3.08022500   -0.32920700    1.21627500
 N                 -0.55369600    0.48437200   -0.25400900
 H                  2.16984500   -2.62744200    1.99227300
 H                  1.74187100   -4.96322700    1.29841100
 H                 -0.01941300   -5.47090700   -0.38572100
 H                 -1.37280200   -3.60937000   -1.37256800
 H                  0.31498900   -0.92630700    1.65468600
 H                 -3.84244000   -1.85219200   -1.75906700
 H                 -6.08050300   -1.96063800   -0.66325700
 H                 -6.38779800   -1.03198600    1.62382000
 H                 -4.47036800    0.00044600    2.82366500
 H                 -2.23062500    0.11404600    1.73819700
 C                  3.27748100   -0.60787200   -0.47399200
 C                  3.40728900    0.71522400    0.02122800
 C                  2.33866800   -0.58556600   -1.57524100
 C                  2.57115600    1.58374300   -0.77376400
 C                  1.95552700    0.77917100   -1.78660600
 C                  0.61031600    0.72198200    2.79515100
 O                 -0.09616100   -0.32271200    2.74260500
 O                  1.38585700    1.07404900    1.85808800
 Co                 1.41832800    0.14233900    0.11385300
 C                  1.06256200    1.27414200   -2.85865500
 H                  0.53234600    2.19128400   -2.57035000
 H                  1.66433100    1.51668700   -3.74886600
 H                  0.32220200    0.52144400   -3.15750900
 C                  2.49782000    3.05724500   -0.62415800
 H                  3.41350900    3.52405400   -1.02126700
 H                  1.64826100    3.49298200   -1.16277000
 H                  2.42062800    3.35506500    0.43031900
 C                  4.25426400    1.15398800    1.15311900
 H                  5.20680500    1.55782100    0.77548900
 H                  3.76947200    1.94628900    1.73559000
 H                  4.49651200    0.33037300    1.83531400
 C                  4.07501500   -1.77625200   -0.02751300
 H                  3.62020000   -2.73277200   -0.30830400
 H                  5.06684600   -1.73883200   -0.50611300
 H                  4.25244900   -1.78113600    1.05543000
 C                  1.98591500   -1.74735700   -2.42894000
 H                  2.69284000   -1.83220100   -3.26972100
 H                  2.03776800   -2.69188400   -1.87003700
 H                  0.97632000   -1.66240800   -2.85244900
 C                  0.50439200    1.60543500    3.99407600
 H                 -2.13412500   -0.61272800   -2.86827400
 N                 -1.43792000   -1.18820700   -2.38884200
 C                 -1.14365800    1.75577600   -0.45055100
 C                 -0.64923100    2.84187900    0.29309000
 C                 -2.20425900    2.00397900   -1.34379800
 C                 -1.19446900    4.11369300    0.14925500
 H                  0.17927600    2.67939700    0.98018200
 C                 -2.75342400    3.27775500   -1.46944000
 H                 -2.61981200    1.20451200   -1.95865300
 C                 -2.25337800    4.34478600   -0.72813200
 H                 -0.78421800    4.93670200    0.73952900
 H                 -3.57819900    3.43237000   -2.16822600
 H                 -2.68082200    5.34295600   -0.83485800
 H                 -0.28477300    2.34791900    3.80640800
 H                  0.21806500    1.03259200    4.88157800
 H                  1.43710900    2.15120000    4.16901400
70
triplet_s_NH
 C                  1.38948600    0.33332300    2.88540100
 C                  0.62872500   -0.18511800    3.93196400
 C                 -0.67802800   -0.62256100    3.70113200
 C                 -1.23352500   -0.51666900    2.42616700
 C                 -0.45404400    0.03186300    1.41080500
 C                  0.87757000    0.44942200    1.57850600
 S                 -1.15168900    0.10105200   -0.24609700
 C                 -2.14430100    1.60098700   -0.30426800
 C                 -3.06792600    1.69924900   -1.34839300
 C                 -3.82189000    2.86318100   -1.46805900
 C                 -3.65367100    3.90428200   -0.55382000
 C                 -2.72735300    3.78990300    0.48272100
 C                 -1.96003700    2.63407600    0.61551900
 N                  0.19173000    0.30806400   -1.05756700
 H                  2.40911800    0.67566400    3.09147800
 H                  1.05417000   -0.25334000    4.93587000
 H                 -1.26812100   -1.04844800    4.51478600
 H                 -2.24699600   -0.87707900    2.23277800
 H                  1.19231500    1.64149600    0.98091100
 H                 -3.20645200    0.87063200   -2.04753600
 H                 -4.55179600    2.95203200   -2.27471200
 H                 -4.25302400    4.81182600   -0.64853300
 H                 -2.59834100    4.60548100    1.19666000
 H                 -1.23219500    2.54634200    1.42437700
 H                 -0.01563500    0.35346600   -2.05717500
 C                  1.99414800   -2.14649500    0.08483400
 C                  3.23809400   -1.59371000    0.58003900
 C                  1.96456900   -2.01438500   -1.35087900
 C                  3.88253600   -0.98472800   -0.52664900
 C                  3.06649000   -1.21556200   -1.71597100
 C                  2.23556000    2.80224300   -0.31368000
 O                  1.36579500    2.82396200    0.60280200
 O                  2.75196100    1.73007100   -0.75294300
 Co                 2.05051900   -0.01557000   -0.18131300
 C                  3.41400900   -0.70547700   -3.06305000
 H                  2.61029700   -0.86756400   -3.79067800
 H                  3.63858900    0.37033400   -3.03576600
 H                  4.31523600   -1.20445500   -3.45236500
 C                  5.18446800   -0.27704300   -0.53034000
 H                  5.15570700    0.62492600   -1.15536100
 H                  5.50131100    0.01696900    0.47755800
 H                  5.97259400   -0.92768300   -0.94175800
 C                  3.77382900   -1.73909400    1.95761400
 H                  2.97930100   -1.89181000    2.69834000
 H                  4.43660500   -2.61687000    2.01779100
 H                  4.37009600   -0.87266200    2.27351900
 C                  0.99188400   -2.88951900    0.88352000
 H                 -0.02177000   -2.76979000    0.47448200
 H                  1.21795500   -3.96855700    0.86906800
 H                  0.98159000   -2.57542300    1.93597400
 C                  0.89279900   -2.54089300   -2.22581800
 H                  0.96698900   -3.63682700   -2.30710300
 H                 -0.10858900   -2.31645500   -1.82831900
 H                  0.95486000   -2.13967700   -3.24491600
 C                  2.65836200    4.09672900   -0.92043100
 C                 -3.29792900   -1.45515700   -0.47730700
 C                 -3.80350400   -2.51982300   -1.24378500
 C                 -4.16334000   -0.80872000    0.42298800
 C                 -5.12840900   -2.92031900   -1.11583800
 H                 -3.13108000   -3.02417700   -1.94067000
 C                 -5.49181500   -1.21484800    0.53962700
 H                 -3.81010300    0.02574200    1.03406500
 C                 -5.98365800   -2.27011800   -0.22502700
 H                 -5.49708700   -3.75134400   -1.72114700
 H                 -6.14635700   -0.69729200    1.24453000
 H                 -7.02334300   -2.58627500   -0.12531800
 N                 -1.94252500   -1.14770400   -0.68884100
 H                  1.98661600    4.32014100   -1.76079800
 H                  2.56902900    4.91535500   -0.19974900
 H                  3.67644200    4.03397000   -1.31642800
70
triplet_s_NPh
 C                  1.45436800   -3.10760800    0.74753800
 C                  0.79065800   -4.33009000    0.66694800
 C                 -0.60580000   -4.37687500    0.64517700
 C                 -1.34774100   -3.19783900    0.72737800
 C                 -0.65201200   -1.99393700    0.77856000
 C                  0.74995800   -1.89006000    0.78978800
 S                 -1.51406600   -0.46166500    1.12475800
 N                 -0.50433100    0.54391500    0.29224600
 H                  2.54599600   -3.09878300    0.81782800
 H                  1.36186200   -5.26074400    0.63990300
 H                 -1.12224600   -5.33691600    0.58767900
 H                 -2.44029200   -3.22609900    0.74817900
 H                  1.11713900   -1.06666600    1.73775000
 C                  2.91981100   -0.67268200   -1.41491000
 C                  3.02618400    0.75252900   -1.35626100
 C                  1.67786200   -1.01704500   -2.10288100
 C                  1.81082300    1.28556600   -1.85028300
 C                  1.00874900    0.18704300   -2.37585200
 C                  2.18177000    0.44556700    2.56345600
 O                  1.31438900   -0.43492900    2.86754400
 O                  2.49786500    0.69300400    1.36993000
 C                 -3.06595600   -0.58626100    0.26586200
 C                 -4.23894800   -0.19487000    0.90603100
 C                 -3.04675500   -1.00227600   -1.06700500
 C                 -5.42844000   -0.22380400    0.17878100
 H                 -4.20468400    0.12406500    1.94868100
 C                 -4.24356800   -1.03284300   -1.77470700
 H                 -2.10541900   -1.29629700   -1.53869600
 C                 -5.43128800   -0.63841000   -1.15266100
 H                 -6.35975300    0.07945100    0.66040500
 H                 -4.25169800   -1.36343700   -2.81505600
 H                 -6.36812200   -0.65889100   -1.71286300
 C                 -0.27728700    0.36376500   -3.08945100
 H                 -1.00056300    0.94922900   -2.50043500
 H                 -0.12278300    0.92246700   -4.02605600
 H                 -0.73884100   -0.59452400   -3.35813700
 C                  1.23977100   -2.37763200   -2.51179700
 H                  1.82163400   -3.16657900   -2.02116100
 H                  0.18046100   -2.56530200   -2.28119100
 H                  1.36129600   -2.51724400   -3.59708000
 C                  3.99845400   -1.61042600   -1.01369500
 H                  4.89060400   -1.45707300   -1.64060400
 H                  4.31961400   -1.44378600    0.02534200
 H                  3.70756200   -2.66178000   -1.12012900
 C                  4.17043500    1.52474700   -0.81723500
 H                  4.76688600    0.93575100   -0.11132600
 H                  4.84039600    1.84422000   -1.63151900
 H                  3.84169300    2.42919500   -0.29030100
 C                  1.48316100    2.72166800   -2.01533800
 H                  1.94240400    3.34534000   -1.23784300
 H                  1.86845700    3.08347300   -2.98335700
 H                  0.40139400    2.91139500   -2.01244400
 Co                 1.29507900   -0.05790600   -0.18716300
 C                  2.80758000    1.22252000    3.67494200
 N                 -1.91496600   -0.16183800    2.57305600
 H                 -1.07213400   -0.11162300    3.15690700
 C                 -0.86620100    1.92194300    0.27436700
 C                 -0.05456200    2.84904300    0.94525700
 C                 -1.98096900    2.38847600   -0.44360600
 C                 -0.34809500    4.20879100    0.89870700
 H                  0.82491800    2.49129900    1.48391300
 C                 -2.27111300    3.75073000   -0.48049700
 H                 -2.61997600    1.68619200   -0.98260100
 C                 -1.45837600    4.66531800    0.18868400
 H                  0.29428300    4.91784200    1.42543700
 H                 -3.13921700    4.09976200   -1.04358300
 H                 -1.69005600    5.73152700    0.15624900
 H                  2.06924600    1.93420700    4.07038400
 H                  3.07770700    0.55943500    4.50466800
 H                  3.68235900    1.78157500    3.32962700
70
triplet_r_NH
 C                  0.68418400   -0.44405700    2.90134700
 C                 -0.21538200   -0.79705400    3.90291900
 C                 -1.58231300   -0.85705700    3.62676300
 C                 -2.04312000   -0.56508200    2.34402000
 C                 -1.11953900   -0.23669100    1.35495800
 C                  0.27023400   -0.15235700    1.58605400
 S                 -1.75324600    0.19340600   -0.28493400
 N                 -0.49555600   -0.35655600   -1.12070100
 H                  1.74342200   -0.33442000    3.15143700
 H                  0.14616100   -1.00809300    4.91149500
 H                 -2.29342000   -1.12469100    4.41043700
 H                 -3.11170600   -0.60995300    2.11705600
 H                  1.06166300    0.79952200    1.20825400
 H                 -0.58049100   -0.08775100   -2.10431400
 C                  2.12175100   -2.49793900    0.31932100
 C                  3.15450700   -1.47783500    0.42111100
 C                  1.71961500   -2.55775900   -1.04258800
 C                  3.43118800   -0.98061400   -0.88140200
 C                  2.47484400   -1.55526400   -1.76963100
 C                  2.04715100    2.11396900   -0.05240200
 O                  1.83136000    1.92436900    1.18137800
 O                  1.82853900    1.22459800   -0.92297500
 C                 -3.13741700   -0.90534400   -0.53183700
 C                 -2.86625100   -2.27496200   -0.55072100
 C                 -4.42540200   -0.40344700   -0.70700700
 C                 -3.91870000   -3.16396400   -0.74408000
 H                 -1.84211000   -2.63192100   -0.41635700
 C                 -5.46664700   -1.30866300   -0.90866700
 H                 -4.59392100    0.67369800   -0.68968900
 C                 -5.21632700   -2.68036800   -0.92490700
 H                 -3.72600500   -4.23825700   -0.75905700
 H                 -6.48200100   -0.93479900   -1.05244400
 H                 -6.03905600   -3.38084700   -1.08064000
 C                  2.34005900   -1.23912800   -3.21115700
 H                  3.16583400   -1.68277400   -3.78940100
 H                  1.40618500   -1.62638000   -3.63701300
 H                  2.37663000   -0.15455600   -3.38446900
 C                  0.73161600   -3.49133400   -1.63930800
 H                  1.24218000   -4.25625600   -2.24520000
 H                  0.15699800   -4.02576600   -0.87245000
 H                  0.02051400   -2.98303300   -2.30512400
 C                  1.63067400   -3.37193500    1.41729600
 H                  2.07381100   -4.37741000    1.34520000
 H                  1.88778600   -2.97752200    2.40750000
 H                  0.53849400   -3.50110500    1.39358000
 C                  3.91086500   -1.10197600    1.64249800
 H                  4.97386600   -1.36324300    1.52641100
 H                  3.87642000   -0.01859800    1.83199300
 H                  3.54997400   -1.61796900    2.53950400
 C                  4.46089000    0.02551100   -1.22670600
 H                  4.67088000    0.70486100   -0.38970300
 H                  5.41371400   -0.46742600   -1.48008500
 H                  4.16794600    0.63350400   -2.09098000
 Co                 1.23296800   -0.67304600   -0.24047800
 C                  2.56070900    3.44297700   -0.50411400
 N                 -2.38028000    1.57821900   -0.51457400
 C                 -1.69759300    2.80113400   -0.33583200
 C                 -1.75046400    3.73279000   -1.38364800
 C                 -1.07369600    3.15981200    0.86814100
 C                 -1.19211600    4.99787900   -1.22547800
 H                 -2.25109500    3.45216600   -2.31227800
 C                 -0.51139300    4.42535200    1.01460500
 H                 -1.04366400    2.45513800    1.70266000
 C                 -0.57107800    5.35114300   -0.02632700
 H                 -1.24895400    5.71648100   -2.04610200
 H                 -0.02526500    4.68659100    1.95731700
 H                 -0.13915000    6.34631500    0.09735200
 H                  2.87833600    4.06095400    0.34129200
 H                  3.38291500    3.31744900   -1.21900300
 H                  1.75149600    3.96404400   -1.03495600
70
triplet_r_NPh
 C                  1.08168400   -3.03519200    1.08363000
 C                  0.75520200   -4.30061400    0.60050300
 C                 -0.24582300   -4.44912800   -0.36340300
 C                 -0.93071300   -3.33069400   -0.83572400
 C                 -0.57600700   -2.08652300   -0.32279600
 C                  0.42493500   -1.87311800    0.63501100
 S                 -1.46034400   -0.67143800   -0.93534500
 C                 -3.05618800   -0.60868600   -0.09769400
 C                 -4.15746200   -1.13998000   -0.77052100
 C                 -5.40215800   -1.11051200   -0.14501200
 C                 -5.53044400   -0.55837000    1.12931100
 C                 -4.41692500   -0.03424000    1.78770300
 C                 -3.16502400   -0.05481100    1.17869200
 N                 -0.56080700    0.51670700   -0.28486400
 H                  1.85857600   -2.94276000    1.85001100
 H                  1.27848300   -5.18196300    0.97841400
 H                 -0.49696900   -5.43935000   -0.74807700
 H                 -1.70402400   -3.41910100   -1.60157400
 H                  0.10545900   -1.05078400    1.69491100
 H                 -4.03920800   -1.57284200   -1.76676800
 H                 -6.27390500   -1.52194200   -0.65703000
 H                 -6.50797600   -0.53637400    1.61489400
 H                 -4.52295900    0.39704100    2.78474900
 H                 -2.28771600    0.34882500    1.68597900
 C                  3.26823200   -0.79604000   -0.50318300
 C                  3.51957100    0.48841400    0.01631500
 C                  2.29694500   -0.63490800   -1.57178100
 C                  2.75458800    1.46359700   -0.76056700
 C                  2.06467600    0.77725400   -1.77710400
 C                  0.62868200    0.42495600    2.94837700
 O                 -0.21699200   -0.49630100    2.75700200
 O                  1.51499200    0.72823600    2.09305900
 Co                 1.42042400    0.00224300    0.25614300
 C                  1.19969600    1.35775900   -2.83142300
 H                  0.89255700    2.38530100   -2.59645800
 H                  1.72818900    1.38654400   -3.79754400
 H                  0.29172600    0.75694400   -2.98438100
 C                  2.86127800    2.92843600   -0.56007900
 H                  3.84929200    3.28104500   -0.89877300
 H                  2.10157800    3.48729500   -1.11835700
 H                  2.78341500    3.20755000    0.50039300
 C                  4.42892000    0.84565700    1.12854700
 H                  5.32618900    1.35464600    0.74209800
 H                  3.95087500    1.53531400    1.83698700
 H                  4.76634700   -0.03457800    1.68807700
 C                  3.94786000   -2.06098600   -0.12258600
 H                  3.35898900   -2.94684700   -0.38935700
 H                  4.91151700   -2.15044200   -0.64862100
 H                  4.16863700   -2.11389000    0.95185200
 C                  1.81914800   -1.71957200   -2.46060000
 H                  2.49868000   -1.81471600   -3.32401000
 H                  1.80717700   -2.69455100   -1.95493200
 H                  0.81430500   -1.52296900   -2.85935100
 C                  0.55734300    1.21126300    4.21131900
 H                 -2.26405700   -0.30629900   -2.88820500
 N                 -1.61544100   -0.96365800   -2.44876400
 C                 -0.98453700    1.84904100   -0.44234500
 C                 -0.29860500    2.82796700    0.29962900
 C                 -2.02776600    2.27336600   -1.28837600
 C                 -0.62338800    4.17509600    0.17888600
 H                  0.49804900    2.51431800    0.97681000
 C                 -2.35405900    3.62237700   -1.39286900
 H                 -2.59896800    1.55381100   -1.87786100
 C                 -1.65159400    4.58490600   -0.66946000
 H                 -0.06831300    4.91324000    0.76314400
 H                 -3.16757100    3.92225600   -2.05674700
 H                 -1.90878900    5.64136200   -0.76028000
 H                 -0.01179600    2.13075000    4.01230000
 H                  0.04057400    0.65457400    4.99841000
 H                  1.55700700    1.51390900    4.53946900
124
init_s1_NH
 C                  4.00011500    1.01473200   -2.72020800
 C                  5.24415100    1.66006400   -2.63226300
 C                  5.84513700    1.89112800   -1.38339500
 C                  5.19308500    1.49214700   -0.20415700
 C                  3.97202500    0.83630000   -0.35443900
 C                  3.31966600    0.57024900   -1.56395700
 S                  2.97205100    0.29537300    1.15942000
 N                  2.56732600   -1.36787100    0.63821700
 H                  3.52929400    0.89634400   -3.68999700
 H                  5.73722000    2.00148000   -3.53424200
 H                  6.80087400    2.39589400   -1.32109000
 H                  5.62412800    1.69703300    0.77012000
 H                  1.96541700    0.70805100   -1.62631900
 H                  1.66636800   -1.52361400    1.14192400
 C                  2.52727300   -3.58935400   -1.06645900
 C                  3.49119000   -2.94936300   -1.94607300
 C                  1.20693000   -3.33924000   -1.59297900
 C                  2.75684600   -2.42975300   -3.09776700
 C                  1.35938400   -2.61392200   -2.85977400
 C                 -0.14386100    0.51664900   -1.14039900
 O                  0.78853700    1.25537300   -1.67587300
 O                  0.03267600   -0.72053400   -0.81450900
 C                  4.22129300    0.15427900    2.56923200
 C                  3.88349200    0.77955500    3.76889200
 C                  5.37034400   -0.61939500    2.38534600
 C                  4.77614200    0.64293300    4.84345300
 H                  2.95753300    1.33733100    3.86561900
 C                  6.24279700   -0.74949200    3.47504800
 H                  5.57091100   -1.11151900    1.43925000
 C                  5.94762000   -0.11493100    4.69412000
 H                  4.55203000    1.12048000    5.78828800
 H                  7.14178800   -1.34415100    3.37418300
 H                  6.62776300   -0.21961100    5.52970500
 C                  0.24253400   -2.14422600   -3.72778500
 H                  0.00139600   -2.88902800   -4.49389300
 H                 -0.66033900   -1.96580700   -3.13961900
 H                  0.49530200   -1.21218800   -4.24129500
 C                 -0.08309000   -3.73335500   -0.96439600
 H                 -0.89824900   -3.07999300   -1.28195000
 H                 -0.34289900   -4.76563500   -1.22754900
 H                 -0.04494200   -3.66865600    0.12721100
 C                  2.84447900   -4.27983700    0.21195200
 H                  1.95742400   -4.39489000    0.83840300
 H                  3.24138900   -5.28044900    0.01017600
 H                  3.59207700   -3.72522500    0.78463600
 C                  4.96989100   -2.92218700   -1.76118200
 H                  5.23387300   -3.05212600   -0.70904300
 H                  5.45640700   -3.72498300   -2.32638300
 H                  5.39720200   -1.97408600   -2.10323300
 C                  3.36142400   -1.82957700   -4.31863900
 H                  3.45333600   -2.60152900   -5.09101800
 H                  2.74034800   -1.03376300   -4.73753200
 H                  4.36098800   -1.43393900   -4.13119900
 Co                 2.16762200   -1.53487200   -1.25681400
 C                 -1.54954700    1.09964300   -0.90881200
 C                 -2.53834700    0.17686500   -1.70611900
 H                 -2.19499300   -0.85298700   -1.55472900
 H                 -2.47194500    0.39284800   -2.77637500
 C                 -1.87019000    0.96310600    0.62475600
 C                 -3.95826900    0.31340000   -1.22420100
 C                 -4.35281100   -0.34213800   -0.02809300
 C                 -4.88324000    1.09344000   -1.93139500
 C                 -5.67417800   -0.17539400    0.45521500
 C                 -6.19555300    1.22904700   -1.46670200
 H                 -4.57202200    1.59358200   -2.84445600
 C                 -6.60062200    0.60417800   -0.27784600
 C                 -6.13595200   -0.70923100    1.79215100
 H                 -6.90976500    1.82972400   -2.02210400
 C                 -8.03518700    0.70336100    0.19043400
 C                 -6.95875300    0.36897700    2.51852100
 H                 -6.75369300   -1.61112900    1.66499700
 C                 -8.22811400    0.73847100    1.73190400
 H                 -8.50573500    1.57689300   -0.27050000
 H                 -7.23679300    0.01839200    3.51689100
 H                 -8.56313800    1.73297000    2.03880600
 C                 -3.32070200   -1.11650000    0.72766600
 C                 -3.48667000   -2.47931100    1.07879900
 C                 -2.12209100   -0.44737200    1.09110700
 C                 -2.50407200   -3.13781600    1.85496400
 C                 -4.63398100   -3.32495000    0.57780100
 C                 -1.17159400   -1.10347900    1.88766600
 C                 -2.73132500   -4.57125000    2.27860700
 C                 -1.36685800   -2.43117600    2.27891700
 C                 -4.07706400   -4.66725400    0.07140500
 H                 -5.36476800   -3.51552000    1.37788700
 H                 -0.27671800   -0.55701300    2.17916200
 C                 -3.42210300   -5.46755200    1.21221900
 H                 -3.35646300   -4.55877300    3.18172900
 H                 -0.63511300   -2.93103200    2.91129000
 H                 -3.34478700   -4.45854800   -0.72011700
 H                 -2.69695400   -6.17106200    0.79110800
 H                 -1.04451500    1.39754400    1.19735300
 H                 -2.75989500    1.58114900    0.79703700
 C                 -1.59921500    2.56164700   -1.35524100
 C                 -1.65473800    2.89119200   -2.72426200
 C                 -1.50914100    3.61371700   -0.42485400
 C                 -1.64934900    4.21934000   -3.16070100
 H                 -1.68746600    2.10628100   -3.47272900
 C                 -1.49991100    4.95277800   -0.83529300
 H                 -1.44042100    3.40504000    0.63665800
 C                 -1.57327800    5.22332900   -2.19760200
 H                 -1.69597700    4.47635700   -4.21061500
 H                 -1.43425900    5.76344200   -0.12162200
 F                 -1.56166700    6.55794800   -2.62086700
 H                 -1.77934600   -5.01568800    2.58897300
 H                 -4.18436100   -6.07749700    1.70742000
 H                 -4.87393100   -5.26137400   -0.38476700
 H                 -5.16975600   -2.80565900   -0.22151300
 H                 -5.27517900   -1.00238100    2.40059200
 H                 -6.32458000    1.25279300    2.65729600
 H                 -9.03348200    0.04818400    2.00327400
 H                 -8.57462900   -0.16549500   -0.21031600
 N                  1.49279100    1.02630400    1.69124600
 C                  1.49334300    2.43628100    1.96532400
 C                  0.47549600    2.84342900    2.85841300
 C                  2.32920400    3.40575100    1.37476100
 C                  0.29607500    4.20241600    3.13859800
 H                 -0.15424400    2.08683900    3.31696700
 C                  2.14941200    4.76088100    1.68040300
 H                  3.08874200    3.11384400    0.65454300
 C                  1.13508100    5.16818100    2.55875500
 H                 -0.48840400    4.50444300    3.82370800
 H                  2.79545600    5.49974600    1.21917800
 H                  1.00064200    6.21851400    2.78907900
124
init_s1_NPh
 C                  1.58116400   -2.98511300   -1.98330700
 C                  2.21842600   -3.74619900   -2.97327800
 C                  3.50463200   -3.39624500   -3.42432100
 C                  4.15947500   -2.26250500   -2.91088700
 C                  3.47236900   -1.53378000   -1.94172200
 C                  2.19890400   -1.83183800   -1.44446700
 S                  4.30538900    0.01818100   -1.29796600
 C                  3.81066400    1.54101500   -2.31855500
 C                  4.68560500    1.89033000   -3.34980000
 C                  4.37184800    3.02728500   -4.10949100
 C                  3.22120900    3.77499400   -3.81203500
 C                  2.37003500    3.38497700   -2.76694700
 C                  2.64827500    2.24174300   -2.00474600
 N                  3.19690900    0.22368300    0.19861800
 H                  0.58410100   -3.25072800   -1.64213200
 H                  1.71974300   -4.60728800   -3.40170600
 H                  3.99796400   -3.99870000   -4.17687000
 H                  5.15445900   -1.97214400   -3.22748200
 H                  1.36854400   -0.84698000   -1.12285900
 H                  5.57206600    1.29728200   -3.55245900
 H                  5.02220500    3.32464800   -4.92205200
 H                  2.99112800    4.65896000   -4.39344000
 H                  1.48806600    3.96570300   -2.52612600
 H                  1.98459600    1.91285100   -1.21297000
 C                  3.22495900   -3.42422200    1.11788900
 C                  1.99533600   -3.22367500    1.83482000
 C                  4.17488800   -2.41190200    1.54447200
 C                  2.21553700   -2.14921100    2.79463300
 C                  3.55314600   -1.64670400    2.62074900
 C                 -0.22213800   -0.02224200    0.07972900
 O                  0.38793000    0.00839100   -1.08290600
 O                  0.24959600   -0.63988000    1.10639500
 Co                 2.49803300   -1.43864800    0.81660100
 C                  4.21766800   -0.60856600    3.45450700
 H                  3.54983900    0.22327900    3.69557800
 H                  4.54604100   -1.05103400    4.40174500
 H                  5.09814500   -0.19234200    2.96150000
 C                  1.20566600   -1.65018300    3.76478900
 H                  1.00298600   -2.41663700    4.52147600
 H                  1.54713600   -0.75017300    4.27834000
 H                  0.26254000   -1.42158200    3.25979400
 C                  0.75610500   -4.04406900    1.70810500
 H                  0.87513800   -5.00796000    2.21524400
 H                 -0.09966100   -3.53509100    2.15359100
 H                  0.50754400   -4.25103200    0.66337000
 C                  3.49970700   -4.48008800    0.10608400
 H                  4.08715900   -4.09755200   -0.73555900
 H                  4.08871400   -5.28050600    0.56913800
 H                  2.58343700   -4.92563200   -0.28401400
 C                  5.58534800   -2.30404800    1.07707400
 H                  6.01132100   -1.32047800    1.28856700
 H                  6.20808600   -3.05177900    1.58269500
 H                  5.68166200   -2.46933500    0.00027600
 C                 -1.51159000    0.80991900    0.20669400
 C                 -2.28902000    0.73652600   -1.15098500
 C                 -2.39829100    0.24617000    1.35777400
 C                 -3.68595400    1.28261900   -1.00294300
 C                 -4.66815200    0.49820700   -0.35571200
 C                 -4.00734700    2.58194400   -1.42905400
 C                 -5.94694500    1.04550500   -0.06341800
 C                 -5.29007100    3.08772800   -1.21719100
 H                 -3.25352300    3.18520400   -1.92804500
 C                 -6.26218600    2.33924000   -0.52447100
 C                 -6.88317700    0.30697200    0.87500700
 H                 -5.54707300    4.08237100   -1.57079100
 C                 -7.61765600    2.95865200   -0.27648900
 C                 -8.35743500    0.78199400    0.92854500
 H                 -6.85489800   -0.76559900    0.66209400
 C                 -8.73848000    1.94590100   -0.01008400
 H                 -7.88387300    3.54936100   -1.16104400
 H                 -8.60438500    1.05280800    1.95949600
 H                 -9.58985700    2.47545500    0.42822300
 C                 -4.26907600   -0.87638700    0.07599000
 C                 -4.90687000   -2.04527800   -0.42326800
 C                 -3.16378100   -0.98956400    0.94997100
 C                 -5.89145300   -1.92680100   -1.57122300
 C                 -4.50532000   -3.31050000    0.05010300
 C                 -2.76518700   -2.25945700    1.39736200
 C                 -6.79736300   -3.15036900   -1.85954900
 H                 -5.29409400   -1.70064500   -2.46579100
 C                 -5.18615300   -4.57785100   -0.41319500
 C                 -3.44521500   -3.40217900    0.97338600
 H                 -1.93641300   -2.32754200    2.09814000
 C                 -6.61466600   -4.36968000   -0.93212500
 H                 -7.84176300   -2.83147900   -1.79150500
 H                 -4.56891500   -5.08024000   -1.17097400
 H                 -3.15908300   -4.38147900    1.35106600
 H                 -7.29441300   -4.29038200   -0.07710400
 H                 -1.76615700    0.02319000    2.22280800
 H                 -3.09515000    1.04334100    1.64237800
 H                 -7.54823900    3.68484600    0.54455000
 H                 -9.09353900    1.54844500   -0.96691600
 H                 -9.00338600   -0.06762100    0.68708900
 H                 -6.44187700    0.39105200    1.87822300
 H                 -6.51203000   -1.03704000   -1.43644700
 H                 -6.65417200   -3.46034500   -2.89916300
 H                 -6.92295700   -5.26674400   -1.47789900
 H                 -5.22115800   -5.27066300    0.43633200
 H                 -1.73526300    1.26653000   -1.92695400
 H                 -2.31665100   -0.31411500   -1.45897000
 C                 -1.02659500    2.23467400    0.53445800
 C                 -0.52536700    3.07855200   -0.47821700
 C                 -1.03296300    2.71488100    1.85953400
 C                 -0.07691600    4.37266300   -0.19128100
 H                 -0.49415800    2.72722800   -1.50480900
 C                 -0.57412200    4.00056500    2.17250500
 H                 -1.40541500    2.09072300    2.66271200
 C                 -0.10776100    4.80199700    1.13399000
 H                  0.27035200    5.04830900   -0.96380600
 H                 -0.59032400    4.37974800    3.18605800
 F                  0.34460300    6.09030500    1.43027700
 H                  6.50852100    0.48288500   -1.38605500
 N                  5.95285600   -0.38070100   -1.56620400
 C                  3.49217500    1.36330900    0.98777300
 C                  2.40493800    1.88981000    1.73144800
 C                  4.74012200    2.02218300    1.03698700
 C                  2.57301900    3.06012500    2.47588300
 H                  1.44657900    1.37846600    1.69831200
 C                  4.88932900    3.20226500    1.77895700
 H                  5.59942800    1.60408000    0.51916400
 C                  3.81006900    3.72862200    2.50086500
 H                  1.72958000    3.45929100    3.02771800
 H                  5.85190000    3.69941500    1.79924900
 H                  3.92614100    4.63999200    3.07301100
124
init_s2_NH
 C                 -1.78967200   -2.06694900   -2.66980300
 C                 -2.67720600   -2.10961100   -3.75354900
 C                 -3.87360700   -1.37300500   -3.72348100
 C                 -4.19766600   -0.60484600   -2.59240800
 C                 -3.30200900   -0.63051500   -1.52691200
 C                 -2.07449400   -1.32074200   -1.49492900
 S                 -3.70955000    0.35410200    0.05735200
 C                 -3.75023900    2.15154500   -0.52604300
 C                 -2.74066900    2.57406400   -1.39548300
 C                 -2.73166900    3.93000200   -1.75134600
 C                 -3.69836700    4.80722100   -1.23140900
 C                 -4.68826800    4.34293700   -0.35136300
 C                 -4.72208100    2.98939100    0.02081600
 N                 -2.15495900    0.07520600    0.82804300
 H                 -0.83075800   -2.57380500   -2.73939400
 H                 -2.42535200   -2.68854700   -4.63366700
 H                 -4.54181400   -1.38001500   -4.57535700
 H                 -5.10105900   -0.00387700   -2.57002400
 H                 -1.03884400   -0.49004600   -1.30515400
 H                 -1.96687400    1.89823600   -1.74774800
 H                 -1.96072900    4.30046100   -2.41575100
 H                 -3.66524900    5.85545200   -1.49968900
 H                 -5.42618300    5.02587700    0.04932200
 H                 -5.46703100    2.60732700    0.70969600
 H                 -2.29927500    0.34586900    1.81558600
 C                 -2.65552400   -3.21423300    0.96661100
 C                 -1.51065200   -3.79796100    0.27613700
 C                 -2.16362500   -2.60993600    2.19284500
 C                 -0.32503300   -3.43059900    0.98601700
 C                 -0.72966800   -2.68676500    2.18200000
 C                  0.58710200    0.28259500   -0.30560700
 O                 -0.13711300    0.41843600   -1.38166400
 O                  0.33748400   -0.64466000    0.56057100
 C                 -3.01235700   -1.97140200    3.23690700
 H                 -3.84117000   -1.40912400    2.79450600
 H                 -3.44342400   -2.74448900    3.88264100
 H                 -2.43363600   -1.30230600    3.87888000
 C                 -4.08712200   -3.37022600    0.57251700
 H                 -4.48787100   -4.32855800    0.92200500
 H                 -4.70492800   -2.57402000    0.99864800
 H                 -4.20552900   -3.34562600   -0.51670900
 C                 -1.58595800   -4.68313600   -0.91941500
 H                 -1.71619900   -5.71961300   -0.58811000
 H                 -2.43414100   -4.43787900   -1.56157400
 H                 -0.67352400   -4.64957700   -1.51902300
 C                  1.08718200   -3.73388300    0.61904900
 H                  1.51124100   -4.48016200    1.30070600
 H                  1.17537200   -4.12164700   -0.39838500
 H                  1.71428500   -2.83745400    0.68351600
 C                  0.21160800   -2.13570900    3.19585800
 H                 -0.25344200   -1.35190000    3.79882300
 H                  0.55050500   -2.92269500    3.87860300
 H                  1.09301000   -1.70793100    2.71161400
 Co                -1.35634800   -1.65598900    0.46705900
 C                  1.74907900    1.25833900   -0.10782600
 C                  2.54466000    0.87744300    1.18237000
 H                  2.03430400    1.29214100    2.05745900
 H                  2.51075300   -0.21328100    1.28038600
 C                  2.66391800    1.11007000   -1.35938100
 C                  3.98283100    1.33100000    1.14836500
 C                  4.91565100    0.62078000    0.34417600
 C                  4.40991800    2.42609100    1.91141600
 C                  6.26615200    1.03610800    0.32045000
 C                  5.75401700    2.82400600    1.89684600
 H                  3.68785200    2.96275500    2.52100400
 C                  6.68438600    2.13611600    1.10795400
 C                  7.32086100    0.44510000   -0.58671900
 H                  6.07943300    3.66867000    2.49640600
 C                  8.14886700    2.49234300    1.07333800
 C                  8.02588000    1.59492200   -1.33824500
 H                  8.06584800   -0.10976600    0.00276700
 C                  8.71865900    2.57859200   -0.36754300
 H                  8.33483800    3.42341800    1.61569200
 H                  8.74908100    1.19301000   -2.05386700
 H                  8.61467700    3.59965000   -0.74549600
 C                  4.41120500   -0.50454200   -0.49628400
 C                  4.95796800   -1.80654300   -0.44570200
 C                  3.31943500   -0.24942700   -1.36935100
 C                  6.01753500   -2.23885800    0.53982600
 C                  4.45104700   -2.82806800   -1.28489300
 C                  2.82372400   -1.27201900   -2.19306800
 C                  5.52871400   -3.51247100    1.26539600
 H                  6.23564000   -1.44577200    1.26002600
 C                  5.11794900   -4.17570500   -1.18908200
 C                  3.39490500   -2.55232300   -2.16235900
 H                  2.00203100   -1.05205200   -2.87082200
 C                  5.23494900   -4.66816400    0.27629200
 H                  6.26438700   -3.82498200    2.01201400
 H                  4.60016900   -4.91832400   -1.80328200
 H                  3.02498900   -3.33427600   -2.82053100
 H                  6.02668600   -5.42097400    0.32800100
 H                  6.13323500   -4.08891900   -1.60031600
 H                  4.30900400   -5.17716500    0.56602200
 H                  4.61605000   -3.25039500    1.81627700
 H                  6.95876400   -2.46298400    0.01753500
 H                  6.88439400   -0.26363400   -1.29580600
 H                  7.26508000    2.12375400   -1.92304700
 H                  9.79217500    2.37182800   -0.32689300
 H                  8.70000000    1.70912800    1.61256200
 H                  2.06408500    1.26378500   -2.26062900
 H                  3.42523600    1.89647800   -1.30753400
 C                  1.10643700    2.64827600    0.00606100
 C                  0.15783900    2.86524900    1.02836200
 C                  1.40280900    3.70188500   -0.87434600
 C                 -0.48850800    4.09615400    1.17390000
 H                 -0.08415700    2.05589200    1.71302700
 C                  0.77282300    4.94872200   -0.74407900
 H                  2.13000100    3.56652100   -1.66535300
 C                 -0.16325600    5.10981500    0.27325500
 H                 -1.22436700    4.27218900    1.94845000
 H                  1.00264100    5.77303000   -1.40619300
 F                 -0.81984600    6.34277100    0.39097700
 N                 -4.93068800   -0.00716300    1.25681800
 C                 -6.31624600    0.06416200    0.88906900
 C                 -7.16743400    0.64785600    1.85532800
 C                 -6.87959300   -0.52034500   -0.26538800
 C                 -8.55276600    0.64594400    1.65957700
 H                 -6.72843400    1.08235900    2.74645500
 C                 -8.26631600   -0.49073600   -0.46330500
 H                 -6.23946300   -1.03589300   -0.97582000
 C                 -9.10938500    0.09118700    0.49524100
 H                 -9.19632400    1.08966900    2.40958700
 H                 -8.68812600   -0.93684800   -1.35641200
 H                -10.18082600    0.10647100    0.34210100
124
init_s2_NPh
 C                  1.18601300   -3.67228500   -0.33235500
 C                  1.18595200   -4.64493900    0.67652900
 C                  1.52139800   -4.30211800    1.99457400
 C                  1.88046200   -2.97983100    2.29678800
 C                  1.88146100   -2.05074000    1.25462900
 C                  1.52642800   -2.31619300   -0.07731900
 S                  2.47870600   -0.29587600    1.65755100
 N                  3.55287000   -0.13531500    0.07444900
 H                  0.84748700   -3.95120700   -1.32369200
 H                  0.90379300   -5.66362900    0.43964700
 H                  1.50508000   -5.04743100    2.77968400
 H                  2.15722700   -2.70013400    3.30750800
 H                  0.62658100   -1.63741100   -0.80650200
 C                  3.39392200   -2.02985600   -2.70597500
 C                  2.05962200   -1.75954800   -3.24593900
 C                  4.12097400   -0.78408100   -2.67338400
 C                  1.95193500   -0.35074700   -3.44171400
 C                  3.21686300    0.27425000   -3.06298600
 C                 -0.31227100    0.16761500   -0.83153500
 O                 -0.48485300   -1.07550500   -1.17790900
 O                  0.88984000    0.64855400   -0.71795800
 C                  3.72549000   -0.50520300    3.01431500
 C                  3.60734500    0.28006500    4.15958600
 C                  4.77006500   -1.40895600    2.79084600
 C                  4.58911100    0.12697200    5.14990200
 H                  2.78692800    0.98091100    4.25032200
 C                  5.73970700   -1.54321500    3.79274800
 H                  4.82521000   -1.96727200    1.86149700
 C                  5.64465200   -0.77952100    4.96848300
 H                  4.52989400    0.71731700    6.05517600
 H                  6.56305100   -2.23239200    3.65494500
 H                  6.39662000   -0.88658700    5.74014500
 C                  3.53382400    1.72325200   -3.20265400
 H                  4.41218500    2.00802800   -2.61924800
 H                  3.73386200    1.96992700   -4.25201100
 H                  2.70175900    2.35068000   -2.86817100
 C                  0.74711400    0.37547400   -3.92899400
 H                  0.82389700    0.56137600   -5.00590800
 H                 -0.16576600   -0.19881500   -3.75300300
 H                  0.64836800    1.34746200   -3.43620800
 C                  1.00812600   -2.75814400   -3.60229000
 H                  0.78677400   -2.69956000   -4.67267100
 H                  1.33602500   -3.77938400   -3.39886800
 H                  0.06952700   -2.57485800   -3.06930600
 C                  3.96784200   -3.36263900   -2.36281600
 H                  4.64109900   -3.70864500   -3.15520700
 H                  4.54818700   -3.31739600   -1.43609500
 H                  3.19144400   -4.11833000   -2.23120400
 C                  5.54289100   -0.64486200   -2.25931500
 H                  6.19707900   -1.10173500   -3.00956400
 H                  5.83519600    0.40034800   -2.14536100
 H                  5.72627600   -1.15285500   -1.30693200
 Co                 2.42286400   -0.72289200   -1.40351100
 C                 -1.50915000    1.01879300   -0.42779900
 C                 -2.64822400    0.82869900   -1.48221500
 C                 -2.01526800    0.44763900    0.95172700
 H                 -1.16245700    0.32115800    1.63276500
 H                 -2.65722300    1.23118500    1.37215300
 C                 -2.79078000   -0.83880000    0.84866500
 C                 -4.12353400   -0.81558100    0.35616100
 C                 -2.21021400   -2.05194700    1.24446300
 C                 -4.83011600   -2.03500500    0.23382300
 C                 -2.92499900   -3.25149800    1.15070700
 H                 -1.18945000   -2.05206600    1.62428600
 C                 -4.23017900   -3.24981000    0.64196000
 C                 -6.19805600   -2.16779000   -0.39332700
 H                 -2.47273100   -4.18634600    1.47023400
 C                 -5.07442900   -4.49159800    0.52789000
 C                 -6.14939500   -3.27648500   -1.46470900
 H                 -6.95001800   -2.43008100    0.36646500
 C                 -5.70817700   -4.63942000   -0.87760100
 H                 -5.88819000   -4.42466500    1.26409600
 H                 -5.44665300   -2.95743500   -2.24414100
 H                 -4.99240700   -5.11345400   -1.55569700
 C                 -4.70694200    0.49721200   -0.04616300
 C                 -5.93093000    0.97838300    0.47478300
 C                 -3.97887600    1.30707800   -0.95906800
 C                 -6.72570800    0.28382500    1.55648700
 C                 -6.44025900    2.22999400    0.05201800
 C                 -4.48886300    2.55138600   -1.35488400
 C                 -7.04023900    1.30910600    2.66575800
 H                 -6.17136800   -0.56330000    1.96810500
 C                 -7.78312900    2.64363200    0.59500700
 C                 -5.71914300    3.00647700   -0.86327900
 H                 -3.92181400    3.16003300   -2.05442900
 C                 -7.88206800    2.49107200    2.13592500
 H                 -7.56109100    0.81705900    3.49140600
 H                 -8.02574900    3.66590400    0.29317700
 H                 -6.11508800    3.96543700   -1.18284400
 H                 -8.93508700    2.35617900    2.40223100
 H                 -2.38985900    1.36025200   -2.40349100
 H                 -2.68663900   -0.24040900   -1.71621400
 H                 -8.54772200    1.99933700    0.13854400
 H                 -7.55699900    3.41509200    2.62152400
 H                 -6.08573000    1.67257700    3.06649100
 H                 -7.67007000   -0.11633200    1.15613300
 H                 -6.51919500   -1.22357200   -0.84024300
 H                 -7.12706400   -3.36919500   -1.94490900
 H                 -6.56009500   -5.32178500   -0.80212200
 H                 -4.49844700   -5.38475800    0.78613000
 C                 -1.03804800    2.46887200   -0.29929400
 C                 -0.74755800    3.20530000   -1.46639300
 C                 -0.77434900    3.06775800    0.94585300
 C                 -0.19997400    4.48946100   -1.40737800
 H                 -0.94835500    2.77042600   -2.44136400
 C                 -0.22187100    4.35442100    1.03445400
 H                 -0.99554000    2.54470600    1.86923300
 C                  0.06137200    5.02957900   -0.14761300
 H                  0.02189900    5.05965400   -2.29988000
 H                 -0.01302200    4.81702600    1.98956000
 F                  0.64098700    6.30069500   -0.07591700
 C                  4.08075500    1.21160600    0.08333300
 C                  3.28449800    2.37137700   -0.06619900
 C                  5.46912000    1.34793800    0.31407200
 C                  3.87997600    3.63706100   -0.01907400
 H                  2.21717300    2.27083100   -0.22866600
 C                  6.05938300    2.61689300    0.33571000
 H                  6.05981000    0.45123900    0.47644500
 C                  5.26561700    3.76491900    0.17044000
 H                  3.26311700    4.52271700   -0.12796500
 H                  7.12570500    2.71169900    0.50262700
 H                  5.71991100    4.74773600    0.20254700
 H                  0.83365300    1.19240500    1.54472100
 N                  1.46693200    0.89560000    2.31642200
124
init_r1_NH
 C                  2.23712200   -1.38516300   -2.98184700
 C                  3.15903400   -1.08156100   -3.99399400
 C                  4.28179300   -0.28206100   -3.72425400
 C                  4.49021500    0.22084800   -2.42989600
 C                  3.54645700   -0.11402500   -1.45412300
 C                  2.40558300   -0.91218900   -1.65851000
 S                  3.93658700    0.41230400    0.30811700
 C                  3.76229200    2.30021300    0.30095500
 C                  4.31650400    2.99019000    1.38474500
 C                  4.16287400    4.38243500    1.43014700
 C                  3.45539600    5.04337900    0.41241200
 C                  2.89323800    4.31302100   -0.64385000
 C                  3.03974100    2.92090600   -0.71691400
 N                  2.52369600   -0.27069600    1.12244300
 H                  1.34801900   -1.95951600   -3.22301300
 H                  2.99674400   -1.45439600   -4.99803100
 H                  4.98563400   -0.04605500   -4.51228500
 H                  5.34704100    0.84824000   -2.20649800
 H                  1.24263100   -0.48880900   -1.17771300
 H                  4.84197000    2.46255700    2.17233700
 H                  4.58443700    4.94241700    2.25500100
 H                  3.31846900    6.11538000    0.45763800
 H                  2.31635100    4.83422200   -1.39925600
 H                  2.59815900    2.35544100   -1.53071700
 H                  2.79736200   -0.29473200    2.11967300
 C                  2.06238600   -3.88689800   -0.36339700
 C                  0.88634000   -3.76469200    0.43346700
 C                  3.20298600   -3.44310400    0.43319800
 C                  1.28681300   -3.32776400    1.77827100
 C                  2.71510200   -3.17449200    1.78562100
 C                 -0.56089400   -0.00106400   -0.00317000
 O                  0.13467200    0.19041300   -1.10060600
 O                 -0.24450900   -0.87159800    0.89132700
 Co                 1.86159800   -1.90178900    0.36170600
 C                  3.57379700   -2.74520700    2.92448400
 H                  3.00221800   -2.23046200    3.70045900
 H                  4.03918600   -3.62116500    3.38918700
 H                  4.38213500   -2.08715400    2.58724800
 C                  0.34012900   -3.08943000    2.89973700
 H                 -0.28923200   -3.97079200    3.06212700
 H                  0.85861400   -2.86571000    3.83313300
 H                 -0.32533400   -2.25591600    2.65838500
 C                 -0.51455200   -4.02213200   -0.00048300
 H                 -0.79112700   -5.06973300    0.16737100
 H                 -1.21692500   -3.39455900    0.55051200
 H                 -0.65414600   -3.81289600   -1.06544800
 C                  2.14297800   -4.43040000   -1.74735800
 H                  3.00729300   -4.04425300   -2.29014800
 H                  2.23722000   -5.52095100   -1.69647200
 H                  1.24295800   -4.21940800   -2.32979600
 C                  4.63569700   -3.47645100    0.03214000
 H                  5.25469400   -2.93328700    0.74894300
 H                  4.99829500   -4.50795800   -0.03142200
 H                  4.79359700   -2.99700400   -0.94371600
 C                 -1.81696700    0.88804000    0.14265400
 C                 -2.62363800    0.77838800   -1.19649000
 C                 -2.71354000    0.42550200    1.33678400
 C                 -3.99676500    1.39365000   -1.08813500
 C                 -5.01188500    0.72516300   -0.36216100
 C                 -4.27662900    2.63972400   -1.67427300
 C                 -6.25767300    1.36419000   -0.12869000
 C                 -5.53596700    3.22455700   -1.52513800
 H                 -3.51106600    3.14016700   -2.26096900
 C                 -6.52233200    2.61064100   -0.73499500
 C                 -7.24778900    0.79616600    0.87335800
 H                 -5.75825900    4.17196600   -2.00748100
 C                 -7.86744500    3.26221800   -0.52344400
 C                 -8.73257900    1.21623200    0.68317500
 H                 -7.17132700   -0.29408400    0.90106400
 C                 -8.96044600    2.19315100   -0.47911100
 H                 -8.06203900    3.97476300   -1.33318100
 H                 -9.10139100    1.66670800    1.60999900
 H                 -9.94441200    2.66100800   -0.36768800
 C                 -4.70574500   -0.63167400    0.18148000
 C                 -5.46073500   -1.77602300   -0.19116300
 C                 -3.58858300   -0.76990200    1.03929400
 C                 -6.48387500   -1.70667600   -1.31090700
 C                 -5.16858400   -3.02383700    0.39995100
 C                 -3.30879500   -2.02199200    1.60702400
 C                 -7.61248600   -2.77562000   -1.27394200
 H                 -5.92441800   -1.80491700   -2.25213700
 C                 -6.01807500   -4.22152300    0.04561300
 C                 -4.10660800   -3.13068700    1.31394700
 H                 -2.47578400   -2.09975100    2.29786000
 C                 -7.47409500   -3.78420500   -0.12570600
 H                 -8.58347000   -2.27525400   -1.19238900
 H                 -5.65870600   -4.70302500   -0.87542900
 H                 -3.91082000   -4.09082000    1.78674900
 H                 -7.82797500   -3.34707500    0.81535000
 H                 -2.08252400    0.20930200    2.20264800
 H                 -3.34649600    1.28560300    1.58564600
 H                 -7.87617200    3.85061700    0.40479200
 H                 -8.97583600    1.65711700   -1.43553300
 H                 -9.34454000    0.32215200    0.52075000
 H                 -6.90669300    1.11934800    1.86697900
 H                 -6.92164900   -0.70684800   -1.35882000
 H                 -7.63234400   -3.31322400   -2.22724300
 H                 -8.11191100   -4.65155100   -0.32669800
 H                 -5.93582900   -4.97830700    0.83471400
 H                 -2.04980600    1.23163700   -2.00621800
 H                 -2.70558200   -0.28854300   -1.43859500
 C                 -1.27035800    2.30434000    0.40486900
 C                 -1.04555700    3.22877000   -0.63439700
 C                 -0.93378600    2.68419300    1.72144900
 C                 -0.54701000    4.51095600   -0.37105500
 H                 -1.26516500    2.96251900   -1.66012600
 C                 -0.41078200    3.94960800    2.00670600
 H                 -1.07890000    1.98816600    2.53914800
 C                 -0.24246800    4.83589100    0.94789800
 H                 -0.39187400    5.24837200   -1.15077800
 H                 -0.15584300    4.24991600    3.01432500
 F                  0.27935500    6.11156700    1.21600300
 C                  6.63069400    0.07360400    0.37289100
 C                  7.21725400   -0.81592300   -0.55648400
 C                  7.32937800    1.24495600    0.73433400
 C                  8.47803800   -0.53731600   -1.10315600
 H                  6.69413900   -1.73095300   -0.82972300
 C                  8.58058300    1.52609500    0.17060500
 H                  6.90733000    1.91533900    1.47328200
 C                  9.15766400    0.63907600   -0.75122400
 H                  8.92718600   -1.23474800   -1.80107400
 H                  9.10792000    2.42834900    0.45720100
 H                 10.12774900    0.85757700   -1.18083600
 N                  5.37709300   -0.31970200    0.99720400
124
init_r1_NPh
 C                 -3.57058100    3.14156700   -1.15868300
 C                 -4.71122300    3.39028500   -1.93946100
 C                 -5.39059800    2.33393200   -2.57361700
 C                 -4.91512300    1.01401800   -2.46822600
 C                 -3.79022600    0.82116500   -1.66780600
 C                 -3.09027700    1.82543400   -0.99381100
 S                 -2.86223200   -0.82673900   -1.63543900
 N                 -2.62951400   -0.87412300    0.37608400
 H                 -3.03595700    3.96814300   -0.70079500
 H                 -5.06696000    4.40553900   -2.06805300
 H                 -6.27080900    2.53679900   -3.17119900
 H                 -5.40040500    0.19852600   -2.99330500
 H                 -1.75547700    1.55606000   -0.94265700
 C                 -3.34405300    0.07433200    2.92715500
 C                 -4.29339600    0.92377400    2.22403400
 C                 -2.18584100    0.87501700    3.22700000
 C                 -3.77411400    2.28899600    2.24688700
 C                 -2.46477500    2.25323600    2.80137600
 C                  0.22775400    1.36316000   -0.21136800
 O                 -0.53603500    1.24302700   -1.26208600
 O                 -0.26496200    1.41848700    0.98117500
 C                 -4.12319300   -2.13909600   -1.98081400
 C                 -3.89443600   -3.02811600   -3.03049600
 C                 -5.24789300   -2.18697900   -1.15244800
 C                 -4.86100800   -4.01968100   -3.25848600
 H                 -2.99787800   -2.93505600   -3.63094800
 C                 -6.20287800   -3.18169500   -1.40151900
 H                 -5.36187600   -1.47675000   -0.33965500
 C                 -6.00644100   -4.09569300   -2.45085500
 H                 -4.71677900   -4.72640200   -4.06552800
 H                 -7.08775200   -3.24443500   -0.78098200
 H                 -6.74448600   -4.86542400   -2.63767600
 C                 -1.52858300    3.40037900    2.96288300
 H                 -1.66873400    3.88134600    3.93757900
 H                 -0.49177800    3.06383000    2.89654500
 H                 -1.68390100    4.15998900    2.19161700
 C                 -0.94329000    0.45181700    3.92874900
 H                 -0.05458600    0.83526200    3.41640500
 H                 -0.93472500    0.85549000    4.94810300
 H                 -0.85845100   -0.63487500    3.99615300
 C                 -3.54486900   -1.36654800    3.23587400
 H                 -2.60608700   -1.87125900    3.47406900
 H                 -4.21376700   -1.46930700    4.09763200
 H                 -4.00049300   -1.89159100    2.39093500
 C                 -5.63553600    0.51763800    1.72138000
 H                 -5.70058400   -0.56754400    1.61590500
 H                 -6.42597900    0.82839300    2.41413800
 H                 -5.85492600    0.97376800    0.75002100
 C                 -4.52884100    3.50411700    1.83295600
 H                 -5.08222000    3.88583500    2.69912900
 H                 -3.87185800    4.30727300    1.49330200
 H                 -5.25651500    3.29407600    1.04762900
 Co                -2.52369300    0.88765300    1.16318300
 C                  1.74395300    1.49441700   -0.40059400
 C                  2.46083300    1.10609500    0.93114700
 H                  2.00339700    0.17729600    1.29616300
 H                  2.27400100    1.87170200    1.68998800
 C                  2.22332100    0.55054800   -1.53823100
 C                  3.94221700    0.90876800    0.72878800
 C                  4.41931200   -0.28383900    0.11957800
 C                  4.84593900    1.90998800    1.10861900
 C                  5.80704900   -0.42546600   -0.12691600
 C                  6.21995100    1.74821100    0.89327000
 H                  4.46932800    2.81856300    1.57119200
 C                  6.70838700    0.59033700    0.27321100
 C                  6.40454400   -1.56114000   -0.92650200
 H                  6.91391600    2.52775700    1.19317800
 C                  8.18781500    0.37882500    0.05581500
 C                  7.34980000   -0.95962900   -1.98241000
 H                  6.98453300   -2.23682400   -0.27873500
 C                  8.55074700   -0.27391600   -1.30928400
 H                  8.71662500    1.32824600    0.17788200
 H                  7.70035300   -1.73712400   -2.66595100
 H                  8.96674500    0.47798300   -1.98462500
 C                  3.42193200   -1.31288200   -0.29831200
 C                  3.52028800   -2.67418900    0.09104400
 C                  2.33319000   -0.89478000   -1.11173400
 C                  2.56934200   -3.61585700   -0.37079800
 C                  4.56864100   -3.16531800    1.06604200
 C                  1.38903800   -1.83799100   -1.54214500
 C                  2.69020200   -5.08935000   -0.03813100
 C                  1.51231700   -3.18366600   -1.18612200
 C                  3.93755000   -4.18814900    2.02116300
 H                  5.39342400   -3.66197100    0.53290700
 H                  0.56181300   -1.52591900   -2.17277200
 C                  3.51656800   -5.43163300    1.23224600
 H                  3.14439100   -5.59853400   -0.89755200
 H                  0.77460400   -3.90323100   -1.53348800
 H                  3.07047900   -3.73104200    2.52091100
 H                  2.94877800   -6.10978800    1.87671100
 H                  1.54737600    0.65181000   -2.39215600
 H                  3.21379000    0.90496300   -1.84564900
 C                  1.95646600    2.97950400   -0.74654500
 C                  1.62874900    3.95782400    0.21599400
 C                  2.43326300    3.40262000   -1.99941100
 C                  1.79042100    5.32150400   -0.04656100
 H                  1.24028700    3.64903700    1.18240500
 C                  2.60755600    4.76368000   -2.28403400
 H                  2.67497500    2.67854600   -2.76697000
 C                  2.28250900    5.69076400   -1.29803400
 H                  1.55169600    6.07956600    0.68777000
 H                  2.98340600    5.10002200   -3.24095900
 F                  2.44871800    7.05104200   -1.57281600
 H                  1.67832300   -5.50594400    0.04255000
 H                  4.42215900   -5.97552300    0.94100300
 H                  4.64862500   -4.46936400    2.80224200
 H                  5.00721400   -2.32636700    1.61215400
 H                  5.62272600   -2.15953500   -1.39987800
 H                  6.77986700   -0.23626000   -2.57936600
 H                  9.34155900   -1.01340800   -1.14411600
 H                  8.55650900   -0.27303500    0.85963000
 N                 -1.74877100   -1.07664500   -2.89858300
 H                 -1.04240100   -0.31404800   -2.80656700
 C                 -1.71373700   -1.90406400    0.73451200
 C                 -2.07737400   -3.26267400    0.53813400
 C                 -0.50853400   -1.61517200    1.41476200
 C                 -1.26486800   -4.28720500    1.03032900
 H                 -3.01021200   -3.50123400    0.03704200
 C                  0.28162400   -2.64566000    1.93254900
 H                 -0.21211200   -0.58284900    1.54524800
 C                 -0.08715000   -3.98503300    1.73987700
 H                 -1.55638200   -5.32003400    0.88029800
 H                  1.19874400   -2.40006100    2.45918000
 H                  0.53272600   -4.78519200    2.13102400
124
init_r2_NH
 C                  2.10163500   -3.35309400   -1.32845800
 C                  2.46450700   -4.51725100   -0.63564500
 C                  2.95455300   -4.44471600    0.67654700
 C                  3.08053800   -3.19509100    1.30458500
 C                  2.71065000   -2.07248300    0.56918100
 C                  2.21500800   -2.06616900   -0.74485300
 S                  2.88754000   -0.40630600    1.36372000
 N                  3.67114800    0.40988800   -0.09669700
 H                  1.66769100   -3.44336500   -2.31806200
 H                  2.35244900   -5.48257100   -1.11388400
 H                  3.23016300   -5.34439300    1.21139500
 H                  3.45615100   -3.11368800    2.31891200
 H                  1.15474000   -1.36410700   -1.17510700
 H                  3.47222000    1.42038400    0.05886900
 C                  4.02160100   -0.76303500   -3.17547800
 C                  2.66929900   -0.70770100   -3.74034600
 C                  4.39256900    0.57834500   -2.78934500
 C                  2.19756600    0.63342600   -3.62406500
 C                  3.23919500    1.43564400   -2.98340600
 C                 -0.06908300    0.32689800   -1.05323800
 O                 -0.03517500   -0.91508000   -1.44240000
 O                  1.03163800    0.99624000   -0.88099800
 C                  4.31036500   -0.45564600    2.60939000
 C                  3.96385400   -0.64098100    3.94947600
 C                  5.62076500   -0.31999900    2.14925700
 C                  5.00781000   -0.69074400    4.88489700
 H                  2.92568800   -0.73744000    4.24843800
 C                  6.64740000   -0.38003200    3.10400100
 H                  5.81762200   -0.16304100    1.09498400
 C                  6.34053900   -0.56264900    4.46198600
 H                  4.77852300   -0.82618200    5.93387800
 H                  7.67813800   -0.28114000    2.78789200
 H                  7.13987800   -0.60207100    5.19097900
 C                  3.11533500    2.88266400   -2.64399400
 H                  3.92897000    3.21761400   -1.99631200
 H                  3.14169800    3.50117700   -3.54740200
 H                  2.16732000    3.08477900   -2.13378000
 C                  0.85733900    1.13726700   -4.03107800
 H                  0.89947700    1.54241200   -5.04850500
 H                  0.10678500    0.34251800   -4.02244800
 H                  0.51965700    1.94327100   -3.37216600
 C                  1.91729900   -1.82881000   -4.37599000
 H                  1.81088900   -1.64603700   -5.45020500
 H                  2.43583400   -2.78204200   -4.25973900
 H                  0.90756600   -1.92604600   -3.96453600
 C                  4.89741100   -1.96694400   -3.10001200
 H                  5.55993300   -2.02466800   -3.97048200
 H                  5.52702600   -1.94621300   -2.20583100
 H                  4.31009500   -2.88749900   -3.06690500
 C                  5.69625200    0.98215600   -2.19726900
 H                  6.37093500    1.33454200   -2.98482900
 H                  5.58336800    1.79288600   -1.47379800
 H                  6.18125100    0.14546200   -1.69152600
 Co                 2.72397900   -0.08377600   -1.69987200
 C                 -1.41556800    0.97097900   -0.73506600
 C                 -2.48572000    0.44547800   -1.74104200
 C                 -1.79598800    0.44495000    0.70610900
 H                 -0.92406500    0.53751900    1.35749300
 H                 -2.56568700    1.13449200    1.07409900
 C                 -2.29753900   -0.97542900    0.73568900
 C                 -3.60392400   -1.27756100    0.26753800
 C                 -1.47726900   -1.99844300    1.23411600
 C                 -4.04737700   -2.62072300    0.27621600
 C                 -1.93433700   -3.32136200    1.26781800
 H                 -0.48131300   -1.74422800    1.59338600
 C                 -3.21200000   -3.64191300    0.78791000
 C                 -5.34902900   -3.07708700   -0.34347200
 H                 -1.29783200   -4.10938800    1.66282200
 C                 -3.75770200   -5.04819000    0.83634900
 C                 -5.05672500   -4.28371300   -1.25888000
 H                 -6.06577400   -3.38158800    0.43461600
 C                 -4.50469200   -5.47998400   -0.45701000
 H                 -4.46669300   -5.10463600    1.67402100
 H                 -4.32401800   -3.96426900   -2.00994400
 H                 -3.83903100   -6.06940400   -1.09408600
 C                 -4.44373200   -0.16125300   -0.25378200
 C                 -5.74701100    0.09403500    0.23412700
 C                 -3.89168500    0.69053700   -1.24883300
 C                 -6.36208000   -0.64659600    1.40073500
 C                 -6.50661200    1.16508600   -0.29351400
 C                 -4.65445100    1.75259400   -1.75457900
 C                 -6.94375100    0.39188200    2.38105200
 H                 -5.62386200   -1.28299400    1.89477500
 C                 -7.91954100    1.36896200    0.20095100
 C                 -5.95411100    1.98363200   -1.28819700
 H                 -4.23088100    2.39662100   -2.52071100
 C                 -8.10230600    1.17172300    1.73347100
 H                 -7.28604800   -0.09274700    3.29958200
 H                 -8.27998500    2.35517200   -0.10500800
 H                 -6.53894700    2.80560600   -1.69022700
 H                 -9.03919000    0.63164200    1.90556300
 H                 -2.33996500    0.90099700   -2.72570200
 H                 -2.30597300   -0.62723700   -1.85767600
 H                 -8.56140500    0.64359400   -0.31758900
 H                 -8.21013300    2.14188000    2.22582000
 H                 -6.13798500    1.08088000    2.66245900
 H                 -7.17421500   -1.30580300    1.05722500
 H                 -5.81852700   -2.26702900   -0.90683200
 H                 -5.95884800   -4.58021900   -1.80075700
 H                 -5.32912500   -6.14288900   -0.17500900
 H                 -2.95759700   -5.75596500    1.07293100
 C                 -1.24889100    2.49393000   -0.73470000
 C                 -1.44718100    3.25300200   -1.90438300
 C                 -0.80265000    3.16487200    0.42238800
 C                 -1.21715400    4.63556100   -1.93097600
 H                 -1.79586300    2.77625200   -2.81446000
 C                 -0.56425800    4.54333000    0.42185600
 H                 -0.62824800    2.61455200    1.34127300
 C                 -0.77620300    5.24780900   -0.76116400
 H                 -1.38232400    5.22384100   -2.82405900
 H                 -0.22674700    5.06019300    1.31072700
 F                 -0.53562900    6.62648300   -0.77492200
 C                  1.19466900    1.02051200    2.87497100
 C                  0.04129700    1.05868200    3.69580200
 C                  2.02050700    2.16404200    2.79584200
 C                 -0.26052100    2.21433900    4.42198900
 H                 -0.59193700    0.17940000    3.75357300
 C                  1.70663700    3.31392900    3.53083200
 H                  2.89776500    2.16732000    2.15003100
 C                  0.56714700    3.34786400    4.34712100
 H                 -1.14526000    2.22871900    5.04763800
 H                  2.34932600    4.18412900    3.45895400
 H                  0.32592800    4.23935500    4.91266000
 N                  1.37390100   -0.21735600    2.18534700
124
init_r2_NPh
 C                 -2.25810400   -2.22451500   -2.84014000
 C                 -3.24752100   -2.47528100   -3.80133500
 C                 -4.54965900   -1.97310700   -3.63279600
 C                 -4.86051000   -1.19435000   -2.50528600
 C                 -3.83435900   -0.95836800   -1.59619500
 C                 -2.52632200   -1.45911700   -1.67645900
 S                 -4.27800600    0.07631800   -0.08525300
 C                 -4.40230100    1.87263600   -0.68289400
 C                 -3.38678500    2.34927600   -1.51272600
 C                 -3.47478300    3.68810300   -1.92389100
 C                 -4.53923600    4.49603900   -1.49569500
 C                 -5.53820400    3.97688700   -0.65603000
 C                 -5.47666000    2.64005300   -0.23475700
 N                 -2.72207600   -0.10681600    0.74636700
 H                 -1.25057100   -2.60190300   -2.99280500
 H                 -3.00803400   -3.05687000   -4.68322700
 H                 -5.31346300   -2.17677200   -4.37244900
 H                 -5.86144200   -0.80244800   -2.35430300
 H                 -1.57468600   -0.52551500   -1.53010400
 H                 -2.54356200    1.73218700   -1.80957800
 H                 -2.70385000    4.09541100   -2.56619000
 H                 -4.58425700    5.53134200   -1.80830900
 H                 -6.35535700    4.60463500   -0.32512400
 H                 -6.23208500    2.23319500    0.43166900
 C                 -2.97029800   -3.40537000    0.75174400
 C                 -1.82089100   -3.92242200    0.02295400
 C                 -2.47857200   -2.81341000    1.98545600
 C                 -0.63858400   -3.52043400    0.71742600
 C                 -1.04260600   -2.84292400    1.94930800
 C                  0.08365900    0.26349000   -0.61170800
 O                 -0.73232000    0.43764900   -1.61404800
 O                 -0.07260600   -0.72433700    0.20814200
 C                 -3.34773400   -2.26173900    3.06055000
 H                 -4.21894800   -1.74281300    2.64737500
 H                 -3.72130200   -3.08390400    3.68207000
 H                 -2.81058000   -1.56863000    3.71175500
 C                 -4.40360000   -3.62651800    0.40078000
 H                 -4.79006100   -4.51856800    0.90750700
 H                 -5.03275800   -2.78048800    0.69745900
 H                 -4.53071800   -3.78056500   -0.67510200
 C                 -1.87472100   -4.80515700   -1.17571300
 H                 -1.87679000   -5.85006100   -0.84460400
 H                 -2.77908200   -4.64838200   -1.76563200
 H                 -1.00731000   -4.67689300   -1.82687200
 C                  0.77586300   -3.76116100    0.32072900
 H                  1.23465500   -4.51791100    0.96771700
 H                  0.86276700   -4.10613300   -0.71182500
 H                  1.37190300   -2.84583900    0.41079000
 C                 -0.07267900   -2.39709200    2.98923000
 H                 -0.56099900   -1.86979400    3.81011900
 H                  0.45284200   -3.26473400    3.40432500
 H                  0.69172000   -1.73993900    2.55833400
 Co                -1.74855400   -1.76756300    0.26711000
 C                  1.25103900    1.24382300   -0.47982600
 C                  1.99333200    0.99223600    0.87190000
 H                  1.44841700    1.49634500    1.67741600
 H                  1.94850400   -0.08426500    1.07372200
 C                  2.20684300    0.93791300   -1.67723400
 C                  3.43249100    1.44095700    0.85067000
 C                  4.39654500    0.65663300    0.16043200
 C                  3.82677400    2.61249300    1.51124300
 C                  5.74589300    1.07904300    0.14178300
 C                  5.16833200    3.01639100    1.50548000
 H                  3.07928400    3.20543600    2.03143000
 C                  6.12982700    2.25765300    0.82644100
 C                  6.83461700    0.41386700   -0.66988200
 H                  5.46858700    3.92207300    2.02353800
 C                  7.59279500    2.62460900    0.80787100
 C                  7.55735100    1.49445800   -1.50492500
 H                  7.56306200   -0.07255600   -0.00542400
 C                  8.22016300    2.56608500   -0.61069700
 H                  7.75080300    3.60853700    1.25770600
 H                  8.29882300    1.03531200   -2.16531900
 H                  8.14065100    3.54461300   -1.09284100
 C                  3.93345200   -0.55240200   -0.58217900
 C                  4.49685900   -1.83323400   -0.38645100
 C                  2.88016100   -0.40231500   -1.52384200
 C                  5.49641200   -2.15852000    0.69815800
 C                  4.05748200   -2.93479700   -1.16054600
 C                  2.45532000   -1.50119100   -2.28580100
 C                  4.97127800   -3.37212900    1.49967300
 H                  5.66448600   -1.30120000    1.35586100
 C                  4.73724200   -4.25617100   -0.90637700
 C                  3.05368900   -2.75798600   -2.12110700
 H                  1.67030500   -1.35850500   -3.02553000
 C                  4.78224100   -4.61929500    0.60126800
 H                  5.64213200   -3.59656300    2.33378400
 H                  4.26863300   -5.05985100   -1.48211200
 H                  2.74077700   -3.60034600   -2.73272700
 H                  5.59854400   -5.32964400    0.76050200
 H                  5.77269700   -4.18295700   -1.26664900
 H                  3.86262300   -5.14289400    0.88405700
 H                  4.00838200   -3.08505900    1.94260600
 H                  6.46947200   -2.41589600    0.25756400
 H                  6.42935500   -0.36731200   -1.31937300
 H                  6.81072400    1.96698000   -2.15277700
 H                  9.28939900    2.35963800   -0.50569500
 H                  8.12662100    1.90750400    1.44717600
 H                  1.63363900    0.98405900   -2.60810900
 H                  2.95781600    1.73545700   -1.69667600
 C                  0.65546400    2.65972800   -0.56097500
 C                 -0.26204100    3.06320700    0.43249800
 C                  0.94151200    3.55087100   -1.60901500
 C                 -0.89151800    4.30956800    0.38490100
 H                 -0.50369500    2.39158100    1.25125200
 C                  0.32745800    4.81115800   -1.67577500
 H                  1.63894000    3.27738600   -2.39032200
 C                 -0.58473300    5.15250000   -0.68233800
 H                 -1.60737900    4.61689200    1.13714200
 H                  0.54448800    5.50625100   -2.47622200
 N                 -5.63842200   -0.50170500    0.77225400
 H                 -6.45231600    0.08397000    0.49062200
 C                 -2.61494900    0.60417000    1.98599000
 C                 -1.35437900    0.55535000    2.62536700
 C                 -3.64513500    1.35994100    2.59161700
 C                 -1.13403700    1.24340600    3.82173100
 H                 -0.55349100   -0.00475000    2.16382200
 C                 -3.40451200    2.05794900    3.78329000
 H                 -4.64516600    1.36903100    2.17859200
 C                 -2.15350400    2.00767100    4.41161500
 H                 -0.15475200    1.18619900    4.28647000
 H                 -4.21207500    2.62823400    4.22785500
 H                 -1.97890400    2.54104600    5.33747000
 F                 -1.24960400    6.38199800   -0.77310000
124
s1_NH
 C                  3.64109700    2.62628800   -1.37159200
 C                  4.79771400    3.28031900   -0.95260600
 C                  5.46353400    2.86430200    0.20262500
 C                  4.95523200    1.80073900    0.94734600
 C                  3.81121600    1.15456500    0.48965100
 C                  3.10813500    1.52360600   -0.67556700
 S                  3.06500600   -0.11840000    1.52501600
 N                  2.23018700   -0.82631600    0.36324100
 H                  3.09764500    3.01665400   -2.23592400
 H                  5.17365100    4.13687800   -1.51647700
 H                  6.36646900    3.37943300    0.53559100
 H                  5.44946600    1.47557200    1.86741000
 H                  1.81032700    1.70739700   -0.64415400
 H                  1.50189500   -1.44544900    0.73153000
 C                  3.70544500   -0.79938500   -2.67882900
 C                  2.78577100    0.02463200   -3.43852000
 C                  2.98545700   -1.94899800   -2.23183800
 C                  1.51089700   -0.59568100   -3.41075100
 C                  1.61089400   -1.79698900   -2.61183400
 C                 -0.19128900    1.26587900   -0.69935200
 O                  0.59224300    2.22327700   -0.46730800
 O                  0.21297800    0.14760700   -1.13319200
 C                  4.44509200   -1.13257800    2.04513200
 C                  5.31611500   -1.56177200    1.04399700
 C                  4.60911800   -1.51607300    3.37439800
 C                  6.38211200   -2.38921800    1.38099800
 H                  5.15919900   -1.23295900    0.01446300
 C                  5.67630900   -2.35412300    3.69607300
 H                  3.91314000   -1.15391400    4.13119800
 C                  6.55898600   -2.78845000    2.70738500
 H                  7.07801000   -2.72316300    0.60811400
 H                  5.82037500   -2.66442600    4.73269600
 H                  7.39455100   -3.43930500    2.97202600
 C                  0.49538600   -2.72336200   -2.29491500
 H                  0.19986900   -3.30921400   -3.17954200
 H                  0.76598500   -3.43544300   -1.50424100
 H                 -0.39388100   -2.17491700   -1.94854000
 C                  3.51849300   -3.10525200   -1.47038500
 H                  3.28598800   -4.03937700   -2.00207500
 H                  4.60641800   -3.06145200   -1.34561500
 H                  3.07151700   -3.18538000   -0.46901600
 C                  5.16527400   -0.53803600   -2.56163000
 H                  5.61987200   -0.43187800   -3.55805400
 H                  5.38496100    0.39203300   -2.01502200
 H                  5.69608100   -1.35678200   -2.06050600
 C                  3.15199700    1.21608600   -4.24451700
 H                  3.28742400    0.92009700   -5.29731500
 H                  2.37066800    1.98804900   -4.23790300
 H                  4.09327300    1.67243000   -3.91610100
 C                  0.28269600   -0.09212800   -4.06892100
 H                  0.21474900    1.00399800   -4.03537100
 H                  0.27761800   -0.38181200   -5.13145000
 H                 -0.62398600   -0.50210300   -3.61005300
 Co                 2.11527200   -0.18598600   -1.48562300
 C                 -1.69103100    1.40510800   -0.40737900
 C                 -2.48911100    0.67565100   -1.52796400
 H                 -1.95179500   -0.25215700   -1.77113800
 H                 -2.48619500    1.29497500   -2.43750600
 C                 -1.93545200    0.69479400    0.96062900
 C                 -3.88890200    0.34523900   -1.11310000
 C                 -4.09337300   -0.73273700   -0.23123800
 C                 -4.97816500    1.11619300   -1.52286600
 C                 -5.38151700   -0.99436900    0.29080000
 C                 -6.25338100    0.81827700   -1.06346900
 H                 -4.81858200    1.95890800   -2.20189100
 C                 -6.47369900   -0.21986200   -0.15050300
 C                 -5.57819300   -2.01173900    1.39081600
 H                 -7.10459100    1.41869400   -1.39696600
 C                 -7.87979000   -0.49345800    0.32107600
 C                 -7.01397900   -2.48034200    1.54365200
 H                 -4.90412500   -2.87057600    1.26892100
 C                 -7.95554700   -1.29304000    1.60877600
 H                 -8.42883000    0.45651300    0.41201700
 H                 -7.28893500   -3.12162900    0.68651300
 H                 -7.67482100   -0.65432700    2.46444900
 C                 -2.89987300   -1.50560900    0.22237400
 C                 -2.75801600   -2.89110100   -0.02641700
 C                 -1.88259100   -0.80221000    0.89679600
 C                 -1.67021800   -3.59177200    0.53076500
 C                 -3.71060700   -3.59569100   -0.96292800
 C                 -0.82921300   -1.51756000    1.47235800
 C                 -1.51038900   -5.08012200    0.34570300
 C                 -0.73930500   -2.89418700    1.31172300
 C                 -3.71326000   -5.10602700   -0.81471000
 H                 -4.72758600   -3.18980000   -0.87181300
 H                 -0.08405400   -0.97398700    2.06253900
 C                 -2.29407600   -5.64280600   -0.82649800
 H                 -1.84299400   -5.58091100    1.27376400
 H                  0.07774200   -3.45024200    1.78579100
 H                 -4.31784000   -5.56298800   -1.61148100
 H                 -1.80825300   -5.35819300   -1.77744500
 H                 -1.22436800    1.08655600    1.70473200
 H                 -2.93983100    0.99773700    1.29246700
 C                 -2.07106700    2.88111800   -0.35663300
 C                 -1.83827400    3.67608400   -1.48957500
 C                 -2.65546600    3.49566400    0.75472600
 C                 -2.17354400    5.02332900   -1.52549700
 H                 -1.36750000    3.23273400   -2.37283800
 C                 -3.00104900    4.84734800    0.74219200
 H                 -2.84841500    2.93060400    1.66709500
 C                 -2.75786800    5.59648000   -0.39959800
 H                 -1.98999400    5.63859400   -2.40745100
 H                 -3.46178300    5.32464200    1.60855400
 F                 -3.08530800    6.88862200   -0.42176000
 H                 -0.44003000   -5.33185900    0.26480300
 H                 -2.28079000   -6.74219500   -0.79964400
 H                 -4.20324600   -5.38539800    0.13532600
 H                 -3.41182300   -3.33294100   -1.99712200
 H                 -5.24678000   -1.54569900    2.33862900
 H                 -7.10921200   -3.11406500    2.43767900
 H                 -8.99074800   -1.61281800    1.79722600
 H                 -8.40731600   -1.04647900   -0.47824900
 N                  2.44313000    0.25969300    2.88383500
 C                  1.39644900    1.17799300    3.08945600
 C                  0.45455100    0.85280200    4.08044700
 C                  1.29746900    2.41730000    2.43945000
 C                 -0.56471700    1.74345500    4.40203700
 H                  0.54335600   -0.10666700    4.59434400
 C                  0.26568800    3.29656600    2.75639800
 H                  2.03249700    2.70575100    1.68648200
 C                 -0.66712400    2.96802300    3.73948700
 H                 -1.28528600    1.47692300    5.17837300
 H                  0.19358600    4.24766200    2.22353500
 H                 -1.46865700    3.66641900    3.99069200
124
s1_NPh_1
 C                 -3.49620200    2.43041400   -1.60788700
 C                 -4.63067000    2.61041800   -2.39558200
 C                 -5.53097400    1.55866900   -2.58423000
 C                 -5.28539600    0.31639300   -2.00025600
 C                 -4.13367600    0.17395600   -1.23416600
 C                 -3.20650600    1.19975800   -0.98737800
 S                 -3.81208600   -1.41844500   -0.52407100
 C                 -3.22029700   -2.48540100   -1.84943800
 C                 -4.13270200   -3.36348200   -2.43503400
 C                 -3.70106200   -4.17011800   -3.48598600
 C                 -2.38291100   -4.08687500   -3.93463400
 C                 -1.48717800   -3.19798400   -3.33764100
 C                 -1.89989500   -2.38531600   -2.28500000
 N                 -2.49156300   -1.05104000    0.36523000
 H                 -2.79375000    3.26167000   -1.49084500
 H                 -4.81620200    3.57508900   -2.87307100
 H                 -6.42519400    1.70234700   -3.19363100
 H                 -5.98124200   -0.51662300   -2.12030000
 H                 -1.92162100    0.91620700   -1.13058700
 H                 -5.16435900   -3.40922400   -2.07847500
 H                 -4.39991800   -4.86387400   -3.95677000
 H                 -2.05023700   -4.72025200   -4.75930400
 H                 -0.45646700   -3.13830100   -3.69466300
 H                 -1.21147800   -1.68918900   -1.80143300
 C                 -3.47173800    2.54601800    1.79997100
 C                 -2.25585400    2.31825300    2.49329300
 C                 -4.27985700    1.34887500    1.90159600
 C                 -2.27995500    0.97675400    3.02536300
 C                 -3.55669300    0.40908400    2.70695700
 C                 -0.03212200    1.09684300   -0.46017400
 O                 -0.68368300    0.81131300   -1.50319900
 O                 -0.56949100    1.15145800    0.68192100
 Co                -2.48988800    0.88417800    0.99422800
 C                 -4.03187300   -0.92604500    3.13513600
 H                 -3.20943900   -1.64739100    3.23373500
 H                 -4.50342400   -0.84134500    4.12700100
 H                 -4.77879400   -1.33928500    2.44664900
 C                 -1.20501800    0.38108100    3.85565400
 H                 -1.23626700    0.79565700    4.87618400
 H                 -1.29541600   -0.70830300    3.94151400
 H                 -0.20965400    0.60859600    3.44856800
 C                 -1.13893600    3.27352500    2.66913700
 H                 -1.06230400    3.56376900    3.72837800
 H                 -0.17726500    2.82388600    2.38804900
 H                 -1.27068800    4.19185000    2.08503300
 C                 -3.89043800    3.83716200    1.19937800
 H                 -4.71104500    3.72260200    0.48242700
 H                 -4.24864600    4.51011300    1.99478700
 H                 -3.06531100    4.35899200    0.69648600
 C                 -5.67326800    1.21117000    1.40900600
 H                 -6.38379500    1.56325800    2.17390500
 H                 -5.84697800    1.81617800    0.50850800
 H                 -5.93070800    0.17124000    1.16945400
 C                  1.43999500    1.49504200   -0.56539400
 C                  2.12580900    1.23073500    0.81376000
 C                  2.11093300    0.66466500   -1.68874900
 C                  3.62012900    1.18020200    0.72239100
 C                  4.23104500    0.06987300    0.10752800
 C                  4.41336300    2.24096000    1.16602700
 C                  5.62068700    0.07210300   -0.15000400
 C                  5.78878800    2.20979100    0.98146000
 H                  3.94139400    3.10320100    1.64643700
 C                  6.40709400    1.14847000    0.30964300
 C                  6.24641900   -1.00930800   -0.99942900
 H                  6.40439900    3.03963300    1.34038000
 C                  7.90295000    1.17082500    0.12136600
 C                  7.75146800   -1.12210900   -0.83698400
 H                  5.76229200   -1.98079800   -0.82836000
 C                  8.40247500    0.24188000   -0.96991400
 H                  8.37212200    0.88523000    1.08121500
 H                  8.15734800   -1.83053900   -1.57392400
 H                  8.16114300    0.66338300   -1.96140900
 C                  3.35122100   -1.05040200   -0.33482800
 C                  3.46768100   -2.35289500    0.20268400
 C                  2.34332500   -0.75868200   -1.27397500
 C                  4.40278800   -2.62185000    1.35835100
 C                  2.63528600   -3.38173100   -0.28275100
 C                  1.53144800   -1.79187400   -1.74685300
 C                  4.74422000   -4.08935800    1.54136100
 H                  3.91536000   -2.24471800    2.27910700
 C                  2.75953800   -4.80026500    0.21323300
 C                  1.68936400   -3.08669200   -1.27145100
 H                  0.78145000   -1.55748100   -2.50752700
 C                  3.48124700   -4.93044700    1.54215700
 H                  5.40630700   -4.42146000    0.72158900
 H                  1.76004400   -5.26306600    0.25673600
 H                  1.04901100   -3.89299300   -1.64537800
 H                  3.70318100   -5.98700500    1.75304900
 H                  1.48434500    0.72252400   -2.58864900
 H                  3.07091700    1.13434600   -1.94151700
 H                  8.23697300    2.20506200   -0.05520000
 H                  9.49899400    0.16733400   -0.93231700
 H                  7.98766500   -1.54771000    0.15526500
 H                  6.01275000   -0.77838900   -2.05647300
 H                  5.31560000   -2.01553500    1.27973300
 H                  5.31766000   -4.23126800    2.46896000
 H                  2.82496500   -4.59015400    2.36395500
 H                  3.30611700   -5.38482000   -0.54995200
 H                  1.80397600    2.00555000    1.52415100
 H                  1.74594600    0.27262700    1.20527200
 C                  1.47794900    2.99409400   -0.88169600
 C                  2.66379500    3.59979100   -1.32492500
 C                  0.36690200    3.82468700   -0.67396700
 C                  2.73889900    4.97074800   -1.55568600
 H                  3.56229900    3.00080800   -1.48575700
 C                  0.42003000    5.19672700   -0.90658400
 H                 -0.57512600    3.40297700   -0.31288500
 C                  1.61263900    5.75711100   -1.34685300
 H                  3.66320600    5.43777400   -1.89845000
 H                 -0.44898300    5.83959400   -0.75271300
 F                  1.67469300    7.06879100   -1.57159800
 H                 -5.17985600   -2.86644300    0.26325800
 N                 -5.19776100   -1.87930800   -0.00442500
 C                 -1.77979100   -2.11790200    0.96381500
 C                 -0.50858700   -1.85046100    1.49956500
 C                 -2.26178000   -3.43871700    1.04534300
 C                  0.24622000   -2.85920800    2.08723100
 H                 -0.11810500   -0.83632400    1.45377000
 C                 -1.49064600   -4.44706700    1.61920300
 H                 -3.24992400   -3.70069800    0.66280200
 C                 -0.23385500   -4.16714500    2.14979500
 H                  1.23207000   -2.61320700    2.49203000
 H                 -1.89251000   -5.46158500    1.66313600
 H                  0.36099100   -4.95851100    2.61027600
124
s1_NPh_2
 C                  3.63855300    2.40276700    1.60609800
 C                  4.71691600    2.48732900    2.48259500
 C                  5.46300900    1.34683100    2.79372200
 C                  5.11408000    0.11659800    2.23902200
 C                  4.01826500    0.06584000    1.38343500
 C                  3.25981500    1.18526800    1.00658000
 S                  3.62602900   -1.52009200    0.65611700
 C                  2.93489600   -2.47405600    2.01569500
 C                  3.28459000   -3.81873100    2.13621900
 C                  2.72706000   -4.56618300    3.17133400
 C                  1.83632800   -3.96773200    4.06257700
 C                  1.49422100   -2.62124300    3.92480700
 C                  2.03753900   -1.86143000    2.89233900
 N                  2.44807700   -1.07740400   -0.34135600
 H                  3.04805400    3.30132100    1.40152800
 H                  4.97783300    3.44569500    2.93675000
 H                  6.31204100    1.41393100    3.47654100
 H                  5.69098900   -0.78229000    2.47533200
 H                  1.97285000    1.02562200    1.08620800
 H                  3.97849600   -4.27729800    1.42765800
 H                  2.98900500   -5.62019400    3.27913400
 H                  1.40321300   -4.55654600    4.87351400
 H                  0.79319800   -2.15898500    4.62261800
 H                  1.76239500   -0.81059200    2.76983200
 C                  2.36298000    0.99321800   -3.01267300
 C                  3.55782000    0.27069500   -2.70611900
 C                  2.49721900    2.32019400   -2.45361900
 C                  4.38938900    1.10524700   -1.88298000
 C                  3.74402700    2.39471300   -1.78091100
 C                  0.08382900    1.22332500    0.40997800
 O                  0.71830000    0.98073100    1.47276400
 O                  0.64351200    1.24029600   -0.72321100
 Co                 2.56565900    0.86251000   -0.97705200
 C                  4.33310500    3.62031100   -1.18901500
 H                  5.10837300    3.40258100   -0.44587000
 H                  4.81054600    4.20969500   -1.98834800
 H                  3.58173600    4.27319200   -0.72636400
 C                  5.75032300    0.78018300   -1.38670300
 H                  5.86234600   -0.28992700   -1.16856400
 H                  6.50917900    1.04692500   -2.13964400
 H                  5.99484100    1.33912800   -0.47277900
 C                  3.87865100   -1.10677700   -3.14068300
 H                  4.50956500   -1.05880800   -4.04263400
 H                  4.43752800   -1.66466600   -2.37768300
 H                  2.98143200   -1.68113500   -3.40366200
 C                  1.21337100    0.54732500   -3.83605900
 H                  1.20739800   -0.53660700   -3.99825000
 H                  0.25667400    0.82829100   -3.37278700
 H                  1.24493300    1.03112000   -4.82540000
 C                  1.49708600    3.40110000   -2.60984900
 H                  1.71263500    4.27235100   -1.97992100
 H                  1.48179800    3.74788000   -3.65486100
 H                  0.48444000    3.04833300   -2.37251400
 C                 -1.39546600    1.59632900    0.49250200
 C                 -2.07103000    1.30240700   -0.88534600
 C                 -2.04445900    0.74850000    1.61516100
 C                 -3.56456600    1.20662200   -0.79399200
 C                 -4.14836800    0.09050200   -0.16005500
 C                 -4.38507500    2.23904900   -1.25473300
 C                 -5.53619600    0.06963200    0.10696400
 C                 -5.75914300    2.17843000   -1.06750600
 H                 -3.93494600    3.10425400   -1.75052000
 C                 -6.34973900    1.11746900   -0.37106500
 C                 -6.13267100   -1.00344500    0.98758500
 H                 -6.39510000    2.98580900   -1.44190100
 C                 -7.84525800    1.10739200   -0.17862000
 C                 -7.63432500   -1.15979200    0.83042300
 H                 -5.62243500   -1.96598500    0.84560700
 C                 -8.32017800    0.18972200    0.93308100
 H                 -8.30916500    0.79021600   -1.13110400
 H                 -8.02100700   -1.86091300    1.58454900
 H                 -8.08951000    0.63894500    1.91491600
 C                 -3.24303000   -1.00856800    0.28635800
 C                 -3.34413200   -2.32210100   -0.22709500
 C                 -2.22195000   -0.68219600    1.19918800
 C                 -4.31034600   -2.63756900   -1.34484100
 C                 -2.47299400   -3.32366400    0.24942400
 C                 -1.35176900   -1.68149400    1.64065500
 C                 -4.65140100   -4.11212000   -1.45535500
 H                 -3.84951100   -2.30122400   -2.29451300
 C                 -2.59121400   -4.75685200   -0.20528500
 C                 -1.49090300   -2.98618600    1.18831900
 H                 -0.56340500   -1.42100100    2.35077700
 C                 -3.38200800   -4.94216000   -1.48782100
 H                 -5.27113000   -4.41593600   -0.59244600
 H                 -1.58492100   -5.19823900   -0.29386100
 H                 -0.80676100   -3.76351500    1.54721900
 H                 -3.60211700   -6.00795800   -1.64841400
 H                 -1.42642600    0.83146000    2.51861200
 H                 -3.02227900    1.18408000    1.86051000
 H                 -8.20444100    2.13656800   -0.02304000
 H                 -9.41448300    0.08632400    0.89815500
 H                 -7.86031100   -1.61474000   -0.15120700
 H                 -5.90564000   -0.73441000    2.03711700
 H                 -5.22176000   -2.02980900   -1.26692300
 H                 -5.26703300   -4.29269900   -2.34867600
 H                 -2.77419000   -4.62504500   -2.35425100
 H                 -3.07984900   -5.33188200    0.60323500
 H                 -1.77153700    2.08138900   -1.60143100
 H                 -1.66325400    0.35296300   -1.26851700
 C                 -1.47366600    3.09253400    0.80617600
 C                 -2.68451300    3.66804700    1.22128000
 C                 -0.37673600    3.94852300    0.62923300
 C                 -2.79920000    5.03642300    1.44976200
 H                 -3.57014200    3.04536200    1.36278000
 C                 -0.47033100    5.31899800    0.85941400
 H                  0.58748800    3.55007500    0.30019900
 C                 -1.68757500    5.84982400    1.26739600
 H                 -3.74250000    5.48070600    1.77035000
 H                  0.38634200    5.98272900    0.72911500
 F                 -1.78779700    7.16003500    1.48884100
 H                  5.43090500   -2.67804600    0.68487400
 N                  4.82453700   -2.23244400   -0.00838700
 C                  1.70132200   -2.10119900   -0.99312700
 C                  0.47444700   -1.73950200   -1.56992500
 C                  2.12345600   -3.43784300   -1.11319700
 C                 -0.29886100   -2.67464400   -2.24888700
 H                  0.13355300   -0.71060500   -1.48805200
 C                  1.33012700   -4.37130100   -1.77739300
 H                  3.09441900   -3.74825700   -0.73159100
 C                  0.12079900   -3.99987300   -2.35849300
 H                 -1.24980000   -2.35789300   -2.68745200
 H                  1.68469200   -5.40115900   -1.86110000
 H                 -0.48385100   -4.73458800   -2.89398000
124
s1_NPh_3
 C                 -1.03373900   -3.33975500    0.07112200
 C                 -1.42419900   -4.54422700    0.65150700
 C                 -2.61897600   -4.62597400    1.37244500
 C                 -3.41831800   -3.49441000    1.53385400
 C                 -2.98828900   -2.30930800    0.94808900
 C                 -1.81525800   -2.17473600    0.19056100
 S                 -3.98655400   -0.86254400    1.16971400
 C                 -3.70608900   -0.23162500    2.83610600
 C                 -4.64199700   -0.55984500    3.81738200
 C                 -4.43712900   -0.10187400    5.11730600
 C                 -3.31231700    0.66619600    5.41775200
 C                 -2.38405000    0.97909100    4.42331800
 C                 -2.57169300    0.53149400    3.11857900
 N                 -3.18440300    0.17606600    0.19386200
 H                 -0.07863200   -3.28236400   -0.46127300
 H                 -0.79073600   -5.42861300    0.55111600
 H                 -2.92752800   -5.57280600    1.81972800
 H                 -4.36071200   -3.53583400    2.08375200
 H                 -1.07289500   -1.14589100    0.50840800
 H                 -5.51421800   -1.16833000    3.56697400
 H                 -5.15977400   -0.34835700    5.89730300
 H                 -3.15643700    1.02320800    6.43764400
 H                 -1.50413300    1.57862800    4.66468900
 H                 -1.85037100    0.76507200    2.33406700
 C                 -3.44016300   -1.98479100   -2.37271500
 C                 -2.09491400   -2.09762500   -2.90011400
 C                 -3.86313900   -0.62936300   -2.55430300
 C                 -1.69618500   -0.81253700   -3.35247000
 C                 -2.76983100    0.11553400   -3.10687100
 C                  0.15438400    0.32654800   -0.06106500
 O                 -0.17501600   -0.32950100    0.96466700
 O                 -0.53218900    0.32348800   -1.12305600
 Co                -2.18818200   -0.73360000   -1.32663700
 C                 -2.76238900    1.54007800   -3.52230700
 H                 -2.86987900    1.61454600   -4.61660300
 H                 -3.58098500    2.11363300   -3.07252500
 H                 -1.81812700    2.03846900   -3.25998300
 C                 -0.41238800   -0.44375400   -3.98831800
 H                 -0.02731600    0.50396000   -3.58900700
 H                  0.36094400   -1.21166000   -3.86869400
 H                 -0.56500300   -0.29999800   -5.06967800
 C                 -1.32536800   -3.35441200   -3.08129300
 H                 -1.42880100   -3.70052000   -4.12211100
 H                 -0.24973300   -3.22467500   -2.90032500
 H                 -1.68494200   -4.16440300   -2.43646100
 C                 -4.27549200   -3.11008800   -1.88315800
 H                 -4.83529300   -3.56220700   -2.71738800
 H                 -3.66495000   -3.90740700   -1.43714100
 H                 -5.00825100   -2.78669900   -1.13138400
 C                 -5.19974800   -0.08036600   -2.23268100
 H                 -5.85059100   -0.17511900   -3.11640800
 H                 -5.68241600   -0.61966900   -1.40832400
 H                 -5.16050500    0.98691400   -1.97758600
 C                  1.45366100    1.14290500   -0.06285900
 C                  2.22246400    0.92678200    1.26856900
 C                  2.30835100    0.60458500   -1.24111500
 C                  3.67535200    1.28758300    1.15511100
 C                  4.54768700    0.41784700    0.46890800
 C                  4.16984300    2.49379000    1.65495000
 C                  5.88433100    0.79661300    0.21468300
 C                  5.50434500    2.83185200    1.47336600
 H                  3.49847100    3.17331300    2.18824700
 C                  6.37105300    2.00851500    0.74557700
 C                  6.75377800   -0.02346100   -0.70947700
 H                  5.88612300    3.77214100    1.88147400
 C                  7.80904700    2.42648000    0.56928800
 C                  8.23957900    0.23930000   -0.54334000
 H                  6.53442800   -1.09641700   -0.61832700
 C                  8.51924000    1.73027700   -0.57739600
 H                  8.34604400    2.20871800    1.51122500
 H                  8.80567000   -0.28942600   -1.32428800
 H                  8.16948800    2.14180800   -1.54037400
 C                  3.97031500   -0.85363100   -0.05253500
 C                  4.41105900   -2.12274600    0.38542400
 C                  2.87767600   -0.74875900   -0.93481800
 C                  5.42590400   -2.23887500    1.49751100
 C                  3.81700300   -3.28656500   -0.14593600
 C                  2.27843500   -1.91058400   -1.42494500
 C                  6.11505100   -3.58970100    1.56116600
 H                  4.89049000   -2.05932200    2.44951900
 C                  4.30912000   -4.66298400    0.22471800
 C                  2.76145600   -3.16006700   -1.05637900
 H                  1.41890800   -1.82125600   -2.09833100
 C                  5.09198600   -4.70964000    1.52436300
 H                  6.80739900   -3.69484700    0.70643400
 H                  3.46147000   -5.36623800    0.24709400
 H                  2.30394200   -4.06762200   -1.46569000
 H                  5.57020300   -5.69282200    1.64352100
 H                  1.69242000    0.56558300   -2.14908500
 H                  3.11701300    1.32849000   -1.42491300
 H                  7.86511500    3.52095200    0.46297300
 H                  9.59887500    1.93557700   -0.53573800
 H                  8.58603800   -0.17915600    0.41907900
 H                  6.45837600    0.22204200   -1.74774300
 H                  6.16200700   -1.42521200    1.45144900
 H                  6.73927200   -3.65172300    2.46437400
 H                  4.40408400   -4.60048800    2.38109300
 H                  4.95406300   -5.02738200   -0.59647800
 H                  1.74418800    1.49197100    2.07877400
 H                  2.11863000   -0.13097800    1.54643600
 C                  1.03728000    2.59783500   -0.27091500
 C                  1.16911600    3.24559600   -1.50573300
 C                  0.42439800    3.30490000    0.77483400
 C                  0.71747500    4.55080900   -1.69384700
 H                  1.63491900    2.73532400   -2.35038100
 C                 -0.02596000    4.61016200    0.61022600
 H                  0.27657300    2.82510800    1.74622200
 C                  0.12528400    5.21818300   -0.62985700
 H                  0.82377000    5.05893500   -2.65355000
 H                 -0.50991800    5.15603200    1.42149700
 F                 -0.34201800    6.45509900   -0.81061500
 H                 -6.12454700   -0.70338300    1.26896800
 N                 -5.42976800   -1.40256500    0.99664600
 C                 -3.61388600    1.52468500    0.18162000
 C                 -2.78990600    2.47742500   -0.44129400
 C                 -4.82202200    1.97212300    0.75257300
 C                 -3.17486900    3.81338500   -0.51017100
 H                 -1.84410500    2.15848600   -0.88102900
 C                 -5.18593700    3.31494800    0.69936500
 H                 -5.50256000    1.27603400    1.24464700
 C                 -4.37185300    4.24574000    0.05921000
 H                 -2.52215500    4.53114600   -1.01294300
 H                 -6.12799600    3.62793900    1.15448400
 H                 -4.66603400    5.29503300    0.00401600
124
s1_NPh_4
 C                  2.59179400   -0.95107300   -3.32316800
 C                  3.63704600   -0.85689800   -4.23839400
 C                  4.91819300   -0.49963100   -3.80974000
 C                  5.14851800   -0.21281000   -2.46516900
 C                  4.07570200   -0.30675100   -1.58499800
 C                  2.77812400   -0.69251800   -1.95240500
 S                  4.37531800    0.09606200    0.11294100
 C                  4.47455700    1.89576900    0.22252900
 C                  3.31758700    2.67803300    0.22664000
 C                  3.45898600    4.06326000    0.27449800
 C                  4.72787100    4.64327300    0.31743800
 C                  5.87130300    3.84483100    0.31057800
 C                  5.75142800    2.45789800    0.26079600
 N                  2.92997000   -0.30840500    0.76185400
 H                  1.58934500   -1.20208100   -3.68123400
 H                  3.45495600   -1.05442900   -5.29714000
 H                  5.73996400   -0.43394500   -4.52518800
 H                  6.14201300    0.06011200   -2.10357900
 H                  1.80815200    0.01861300   -1.49193700
 H                  2.32776200    2.21885700    0.18732600
 H                  2.56810900    4.69437400    0.27904300
 H                  4.82492400    5.73003500    0.35513000
 H                  6.86258800    4.30073000    0.34169300
 H                  6.63706500    1.81835400    0.24625200
 C                  2.85661400   -3.28365500    0.74680400
 C                  3.12896000   -3.37289700   -0.65467100
 C                  1.43787000   -3.32034900    0.93489900
 C                  1.86076500   -3.54388400   -1.33433700
 C                  0.82815000   -3.49544600   -0.36141600
 C                  0.04601400    0.39834300   -0.52806200
 O                  0.89667700    0.94265500   -1.28369000
 O                  0.20083400   -0.76235900   -0.05014000
 Co                 1.93193300   -1.73738300   -0.28872900
 C                 -0.62842100   -3.60051700   -0.60682200
 H                 -1.17586200   -2.77828400   -0.12418200
 H                 -0.87271800   -3.60000600   -1.67583400
 H                 -1.02064700   -4.53511000   -0.17504300
 C                  1.67213300   -3.87261900   -2.76907800
 H                  2.54846300   -3.62627300   -3.37883400
 H                  1.50276400   -4.95662900   -2.87003700
 H                  0.79541300   -3.37879600   -3.20720900
 C                  4.47085700   -3.44964100   -1.28398600
 H                  5.21488400   -2.84492000   -0.74768900
 H                  4.83120500   -4.49078100   -1.28412400
 H                  4.45446200   -3.11613000   -2.33063000
 C                  3.85951700   -3.16630800    1.82973800
 H                  3.48004900   -2.58778000    2.68316400
 H                  4.10519400   -4.17096100    2.20910400
 H                  4.79191500   -2.70474000    1.48249100
 C                  0.71828200   -3.38572100    2.22751600
 H                 -0.27484700   -2.92718200    2.15659400
 H                  0.56339600   -4.44057100    2.50904500
 H                  1.26894900   -2.90904900    3.04740800
 C                 -1.25713800    1.17104800   -0.28990500
 C                 -2.14031100    0.75661600   -1.50789200
 C                 -1.97188000    0.78908100    1.03564200
 C                 -3.55145400    1.23871900   -1.37725600
 C                 -4.41604900    0.59031100   -0.47657000
 C                 -4.00185600    2.36004700   -2.07825800
 C                 -5.69674400    1.13036200   -0.20557000
 C                 -5.28629900    2.84103600   -1.87340300
 H                 -3.33830900    2.85766200   -2.79066300
 C                 -6.13785900    2.25678000   -0.92838800
 C                 -6.54523100    0.58516100    0.92038400
 H                 -5.63661000    3.71097400   -2.43607500
 C                 -7.51597200    2.83624100   -0.73154100
 C                 -8.01407500    0.95468900    0.81818000
 H                 -6.42882600   -0.50166100    1.02392500
 C                 -8.17093900    2.44435000    0.57966800
 H                 -8.15242500    2.49538000   -1.56926900
 H                 -8.54459500    0.63882500    1.72847300
 H                 -7.70212500    2.99601500    1.41313200
 C                 -3.91899200   -0.61524900    0.24586000
 C                 -4.56831200   -1.86974000    0.14363600
 C                 -2.76912500   -0.48129100    1.04757100
 C                 -5.63891300   -2.09298400   -0.89883300
 C                 -4.16189100   -2.93412600    0.97256100
 C                 -2.40715100   -1.53465800    1.88975500
 C                 -6.52690500   -3.29169000   -0.61981600
 H                 -5.12984000   -2.23830900   -1.87101000
 C                 -4.86035000   -4.27061800    0.94825800
 C                 -3.11108000   -2.73000700    1.87549600
 H                 -1.56297200   -1.39559700    2.57199100
 C                 -5.68412300   -4.51292500   -0.30317200
 H                 -7.19178500   -3.07181600    0.23508300
 H                 -4.12301200   -5.07585100    1.09885900
 H                 -2.82495100   -3.54286000    2.55150000
 H                 -6.30788800   -5.41016600   -0.17952800
 H                 -1.23390800    0.75671200    1.85019800
 H                 -2.64512300    1.63104100    1.26619500
 H                 -7.47345800    3.93094200   -0.84117600
 H                 -9.22998100    2.74070600    0.57883400
 H                 -8.48062200    0.39656100   -0.01407700
 H                 -6.13655300    0.98827100    1.86690800
 H                 -6.24083900   -1.18652300   -1.04932300
 H                 -7.18996500   -3.47709200   -1.47731100
 H                 -5.01652900   -4.72318700   -1.15782500
 H                 -5.52103000   -4.32996100    1.83294000
 H                 -1.67929900    1.11252000   -2.43881600
 H                 -2.12037600   -0.34490800   -1.56038400
 C                 -0.90181800    2.66163800   -0.27283600
 C                 -0.62834800    3.31364300    0.93856700
 C                 -0.73602300    3.39918800   -1.45300300
 C                 -0.21368200    4.64342300    0.97881100
 H                 -0.72472000    2.78539200    1.88853900
 C                 -0.32649000    4.72876800   -1.43616000
 H                 -0.90351300    2.92947700   -2.42258100
 C                 -0.06689900    5.33664600   -0.21437100
 H                 -0.00168200    5.14542300    1.92424500
 H                 -0.19644900    5.29705100   -2.35829200
 F                  0.36853100    6.59948500   -0.18758000
 H                  6.11027500   -0.28787800    1.31407000
 N                  5.73885000   -0.57858600    0.40661900
 C                  2.72567800   -0.00493400    2.12931800
 C                  3.72540700    0.49657800    2.98678900
 C                  1.44427900   -0.20650500    2.67343900
 C                  3.44303000    0.80497300    4.31558100
 H                  4.74344100    0.66359300    2.63216800
 C                  1.17564000    0.09469800    4.00484400
 H                  0.65873800   -0.61075200    2.03708000
 C                  2.16813500    0.60849800    4.83877100
 H                  4.24203500    1.19773900    4.94790400
 H                  0.16779800   -0.07472800    4.39417000
 H                  1.95305000    0.84640200    5.88162200
124
s1_NPh_5
 C                 -3.19205800   -0.42450000   -3.10102400
 C                 -3.90299400   -1.34006700   -3.87246300
 C                 -4.40787200   -2.50642000   -3.29223800
 C                 -4.17836500   -2.76946300   -1.94221000
 C                 -3.45090900   -1.83721500   -1.21050400
 C                 -2.94837700   -0.63290200   -1.73008500
 S                 -3.12999500   -2.20634500    0.49127600
 C                 -1.77635500   -3.39796900    0.54249500
 C                 -0.46027000   -2.97224300    0.35510100
 C                  0.55741500   -3.92142800    0.40004100
 C                  0.25449600   -5.26613700    0.62100500
 C                 -1.06827800   -5.67498800    0.79465900
 C                 -2.09915500   -4.73839000    0.75620900
 N                 -2.46384100   -0.79191100    0.96276900
 H                 -2.78512300    0.47291200   -3.57672400
 H                 -4.06368500   -1.14970200   -4.93596900
 H                 -4.97456300   -3.21986800   -3.89341500
 H                 -4.56987500   -3.66862100   -1.46206700
 H                 -1.70943600   -0.32374200   -1.47093200
 H                 -0.23315400   -1.92090500    0.17171800
 H                  1.59188100   -3.59986200    0.25411600
 H                  1.05782000   -6.00536700    0.65591400
 H                 -1.30156000   -6.72814500    0.96186400
 H                 -3.14044200   -5.04264000    0.88720800
 C                 -4.56454900    1.29825000    1.13316500
 C                 -5.07096300    0.95001000   -0.16497300
 C                 -3.65641300    2.39239500    0.98323900
 C                 -4.53673100    1.90565500   -1.10872500
 C                 -3.64087700    2.76000100   -0.41527600
 C                 -0.23177800    0.89674300   -0.79786100
 O                 -0.41017300   -0.15161300   -1.47629400
 O                 -1.17441700    1.49630700   -0.20888700
 Co                -3.02437200    0.80402000   -0.16166100
 C                 -2.82946100    3.85710100   -0.99222400
 H                 -3.34481200    4.82223600   -0.86406300
 H                 -1.85276000    3.93770000   -0.49695600
 H                 -2.65110000    3.72277400   -2.06663200
 C                 -4.94901000    2.06010200   -2.52460800
 H                 -4.13054800    2.39554800   -3.17356800
 H                 -5.37759900    1.14482200   -2.94743500
 H                 -5.72909300    2.83643900   -2.58121300
 C                 -6.09588400   -0.08188400   -0.46330400
 H                 -6.04452300   -0.41586700   -1.50849500
 H                 -5.99124200   -0.96965300    0.17499700
 H                 -7.10807700    0.32293400   -0.30355300
 C                 -4.91391800    0.61529200    2.40034900
 H                 -4.13969000    0.73503500    3.16902200
 H                 -5.84428700    1.04546900    2.80362100
 H                 -5.09059500   -0.45806500    2.24958000
 C                 -2.93890300    3.13820500    2.04486000
 H                 -1.90160100    3.35666500    1.75101000
 H                 -3.43021400    4.11015600    2.21251300
 H                 -2.92512300    2.60569600    3.00275800
 C                  1.18991000    1.44233400   -0.63779500
 C                  1.72696400    0.81109100    0.68581100
 C                  2.08117900    0.97616900   -1.82417100
 C                  3.19723500    1.05490600    0.85035800
 C                  4.11048300    0.32105400    0.06971100
 C                  3.67117500    2.05630900    1.70159200
 C                  5.48224400    0.66610500    0.06665900
 C                  5.02849100    2.33684500    1.76245400
 H                  2.96745700    2.62036700    2.32062700
 C                  5.94438900    1.67197800    0.93856100
 C                  6.43039000    0.04646500   -0.93354800
 H                  5.39291600    3.11199300    2.44257600
 C                  7.40621300    2.03042600    1.02979800
 C                  7.89323300    0.16512300   -0.54614600
 H                  6.16666100   -0.99913200   -1.14230600
 C                  8.22650200    1.59690300   -0.17117300
 H                  7.81770400    1.55385200    1.93902800
 H                  8.53043900   -0.18889100   -1.36981800
 H                  8.01020300    2.25540100   -1.03044300
 C                  3.57266700   -0.76971900   -0.79050600
 C                  3.98003300   -2.11552900   -0.62399400
 C                  2.59072400   -0.43708300   -1.74354200
 C                  4.84125500   -2.51978200    0.55049700
 C                  3.49540500   -3.09903900   -1.50768000
 C                  2.10863600   -1.43168000   -2.59956000
 C                  5.54601500   -3.85071300    0.36266500
 H                  4.18368700   -2.58169300    1.44009800
 C                  3.94885400   -4.53547100   -1.42191100
 C                  2.57834000   -2.73235900   -2.50115400
 H                  1.34998100   -1.17607800   -3.34307300
 C                  4.55931000   -4.91332300   -0.08392900
 H                  6.34224300   -3.74649200   -0.39634100
 H                  3.11091900   -5.20389100   -1.68061900
 H                  2.20646500   -3.49847600   -3.18832500
 H                  5.03578200   -5.90264100   -0.14863800
 H                  1.53291300    1.11513500   -2.76689600
 H                  2.94223600    1.66248500   -1.85667900
 H                  7.51003000    3.11160300    1.21043600
 H                  9.29932900    1.71683700    0.03878300
 H                  8.10664800   -0.50017900    0.31042200
 H                  6.27100500    0.55949600   -1.90137800
 H                  5.56049400   -1.73181400    0.81051900
 H                  6.05244500   -4.14494600    1.29352200
 H                  3.76767600   -5.00985000    0.68198800
 H                  4.69581300   -4.70891100   -2.21846400
 H                  1.16645000    1.19543600    1.54637100
 H                  1.51850000   -0.27121300    0.65215500
 C                  1.10980000    2.96760500   -0.56348600
 C                  0.76399700    3.62951600    0.62445800
 C                  1.29915800    3.75762200   -1.70568000
 C                  0.62152100    5.01297400    0.68155400
 H                  0.59237900    3.06012000    1.54057300
 C                  1.15727300    5.14399500   -1.67317000
 H                  1.56534600    3.29506800   -2.65750000
 C                  0.82142600    5.75904700   -0.47470400
 H                  0.36492300    5.52346400    1.61161200
 H                  1.31305900    5.75327300   -2.56465800
 F                  0.68497500    7.08415700   -0.42997800
 H                 -4.35817500   -3.22460500    1.92495600
 N                 -4.46383400   -2.80993100    0.99643900
 C                 -1.96901500   -0.72197800    2.28721800
 C                 -1.26132900    0.43043100    2.66707000
 C                 -2.13986900   -1.72966700    3.25677000
 C                 -0.75256500    0.57128000    3.95336300
 H                 -1.11112000    1.21642400    1.93061800
 C                 -1.61725400   -1.58486100    4.54023400
 H                 -2.68065700   -2.64911500    3.02933900
 C                 -0.92409600   -0.43384200    4.90452200
 H                 -0.20597000    1.48316200    4.21098300
 H                 -1.76676400   -2.38808100    5.26479800
 H                 -0.52292000   -0.32282900    5.91301100
 124
 s2_NH_1 (TSmajor)
 C                  1.70426100   -2.26061900    2.49226600
 C                  2.67590500   -2.60690600    3.42958800
 C                  3.99126400   -2.16425700    3.27399900
 C                  4.32612900   -1.33612800    2.20150400
 C                  3.32437500   -0.98154900    1.30270300
 C                  2.00163800   -1.45903500    1.37433100
 S                  3.75912100    0.06001400   -0.09727100
 C                  3.68561300    1.76436100    0.47292500
 C                  2.89516300    2.12184700    1.56657800
 C                  2.77658000    3.47210300    1.88838000
 C                  3.43132500    4.43874800    1.12488500
 C                  4.21228500    4.06378000    0.03098100
 C                  4.34633600    2.71898200   -0.30529000
 N                  2.46883900   -0.21220700   -0.97416200
 H                  0.67215900   -2.59175300    2.64362200
 H                  2.40998700   -3.22610600    4.28934400
 H                  4.75924900   -2.45350500    3.99375000
 H                  5.35434200   -0.99062300    2.06983300
 H                  1.04903200   -0.58622800    1.18781000
 H                  2.37250900    1.36749800    2.15708400
 H                  2.15900100    3.76841800    2.73858700
 H                  3.32254200    5.49574400    1.37572100
 H                  4.72359100    4.82251300   -0.56454800
 H                  4.96305200    2.41464500   -1.15463100
 H                  2.47909400    0.34198800   -1.83060500
 C                  0.76807400   -3.72412600   -0.42692700
 C                 -0.04994500   -3.10091900   -1.40796400
 C                  2.15240700   -3.55455300   -0.82344500
 C                  0.80841100   -2.52415400   -2.41548300
 C                  2.16157700   -2.87033000   -2.07793500
 C                 -0.47697600    0.35593500    0.23173000
 O                  0.18123700    0.38326900    1.30748700
 O                 -0.23201300   -0.44811400   -0.70870400
 C                  3.34771600   -4.08087800   -0.11784000
 H                  4.22797500   -3.44361500   -0.28089000
 H                  3.18566100   -4.15833600    0.96554700
 H                  3.60600200   -5.08795800   -0.48116000
 C                  0.25322600   -4.51578400    0.71781500
 H                  1.01558000   -4.70245500    1.48310000
 H                 -0.61625000   -4.03952400    1.19340900
 H                 -0.08884200   -5.49923100    0.35682100
 C                 -1.52939700   -3.02181500   -1.36359900
 H                 -1.96604500   -4.01614900   -1.54905400
 H                 -1.89627800   -2.69034100   -0.38065300
 H                 -1.92972300   -2.33597800   -2.11913300
 C                  0.34882600   -1.74408600   -3.59117300
 H                  1.15866300   -1.14950800   -4.03240000
 H                 -0.03363200   -2.40490200   -4.38435700
 H                 -0.46272200   -1.05593100   -3.31832800
 C                  3.37375700   -2.53363400   -2.85901900
 H                  3.20080100   -1.71328800   -3.56571400
 H                  4.21913400   -2.25031800   -2.21914500
 H                  3.68071700   -3.41067300   -3.45025500
 Co                 1.25696000   -1.72381500   -0.61254900
 C                 -1.62181500    1.36278700    0.07495700
 C                 -2.46499300    1.01254600   -1.18696100
 H                 -1.97186000    1.41844900   -2.08174500
 H                 -2.45332300   -0.08031900   -1.30399900
 C                 -2.48530100    1.24435000    1.35274800
 C                 -3.88634500    1.48305300   -1.10374800
 C                 -4.77597800    0.81039200   -0.24164400
 C                 -4.33519600    2.59529800   -1.81742000
 C                 -6.08790000    1.29539100   -0.04558400
 C                 -5.64620500    3.03163300   -1.67809300
 H                 -3.64683100    3.12277400   -2.48437700
 C                 -6.53106300    2.40658800   -0.79219500
 C                 -6.97216400    0.70944500    1.03031700
 H                 -5.99391400    3.89643000   -2.25050900
 C                 -7.94183600    2.92527100   -0.67350500
 C                 -8.44692100    1.02092600    0.84860100
 H                 -6.81356800   -0.37329200    1.13281100
 C                 -8.64849900    2.50426100    0.60187500
 H                 -7.94245700    4.02076800   -0.78342100
 H                 -8.84556700    0.44801700   -0.00824900
 H                 -8.24611600    3.07208200    1.45896100
 C                 -4.24200600   -0.34703500    0.53383500
 C                 -4.73730300   -1.66135900    0.37425000
 C                 -3.15263400   -0.10018900    1.39224400
 C                 -5.74626800   -1.96879800   -0.70635300
 C                 -4.20759800   -2.70346100    1.16196000
 C                 -2.63522800   -1.14415900    2.16592600
 C                 -6.48012100   -3.28140400   -0.50234100
 H                 -5.20186500   -2.00138800   -1.67074700
 C                 -4.72780800   -4.11563700    1.05995400
 C                 -3.18004800   -2.41899200    2.07087000
 H                 -1.80184600   -0.94475500    2.84672600
 C                 -5.49526600   -4.40031400   -0.21894800
 H                 -7.18215100   -3.18650500    0.34533600
 H                 -3.89348100   -4.82604600    1.18667900
 H                 -2.79171300   -3.22715400    2.70011500
 H                 -6.00268100   -5.37350300   -0.14856400
 H                 -5.38759100   -4.30529000    1.92666500
 H                 -4.79435400   -4.48623300   -1.06884900
 H                 -7.09857900   -3.50985300   -1.38238100
 H                 -6.45480100   -1.13866500   -0.83325600
 H                 -6.63269200    1.12095000    2.00020100
 H                 -9.01396000    0.68279100    1.72834300
 H                 -9.71693500    2.75862100    0.54579400
 H                 -8.51698000    2.55592400   -1.54291900
 H                 -1.84844300    1.39788000    2.23416100
 H                 -3.23707700    2.04759500    1.33841400
 C                 -0.93366800    2.71964800   -0.05849100
 C                 -0.00724000    2.90331300   -1.09781400
 C                 -1.13775000    3.77616000    0.83395300
 C                  0.70309300    4.08913000   -1.24144300
 H                  0.17110400    2.08806200   -1.80707800
 C                 -0.44064500    4.97764900    0.70158100
 H                 -1.84851900    3.67689000    1.65566200
 C                  0.47854300    5.11443200   -0.32881600
 H                  1.42996100    4.23317200   -2.04275200
 H                 -0.59985800    5.80684300    1.39285900
 F                  1.18127600    6.24596600   -0.43814300
 N                  5.07970700   -0.28585800   -0.81077300
 C                  6.38175900    0.14432500   -0.50007400
 C                  6.77684100    0.77832400    0.69128800
 C                  7.35620800   -0.10330200   -1.48238000
 C                  8.10415000    1.15797500    0.88192300
 H                  6.04586600    0.99245000    1.47561100
 C                  8.67872000    0.27449700   -1.27991200
 H                  7.04973600   -0.59792500   -2.40614200
 C                  9.06279800    0.90948400   -0.09803200
 H                  8.38848200    1.65098800    1.81424400
 H                  9.41866500    0.07036900   -2.05695300
 H                 10.10163800    1.20450400    0.05908000
124
s2_NH_2 (TSmajor2)
 C                 -2.94256100    2.79738900    2.30363300
 C                 -3.93732800    2.70941400    3.27541500
 C                 -4.64956500    1.52005500    3.44921000
 C                 -4.35001600    0.40755400    2.66350000
 C                 -3.34258500    0.53106000    1.71458500
 C                 -2.61032100    1.71003500    1.47379100
 S                 -2.92572400   -0.87496400    0.71294400
 C                 -1.91533800   -2.00572200    1.68629500
 C                 -2.56744600   -3.03452700    2.37051200
 C                 -1.81380700   -3.87627700    3.18381100
 C                 -0.43886400   -3.67388200    3.31834400
 C                  0.19487400   -2.64453100    2.62274600
 C                 -0.53873400   -1.80521800    1.78815700
 N                 -1.93339800   -0.16099300   -0.30730500
 H                 -2.38218700    3.73146500    2.20130700
 H                 -4.15833300    3.57094400    3.90952800
 H                 -5.43549600    1.45450000    4.20393800
 H                 -4.89879300   -0.53058600    2.77051900
 H                 -1.29140100    1.60348500    1.35489200
 H                 -3.64542900   -3.17369300    2.26123600
 H                 -2.30492100   -4.68942500    3.72130500
 H                  0.14403500   -4.32843100    3.97007700
 H                  1.26996800   -2.48431400    2.72994700
 H                 -0.05022500   -1.00417800    1.23037400
 H                 -1.32842600   -0.79786200   -0.83132400
 C                 -2.31025300    2.09237300   -2.62240400
 C                 -3.51338700    1.46337300   -2.16189900
 C                 -2.18634700    3.35753900   -1.93607900
 C                 -4.07966000    2.27703400   -1.13133600
 C                 -3.26781100    3.47400900   -1.02199400
 C                  0.49614600    1.65268600    0.36559300
 O                 -0.01015900    1.47577300    1.50826900
 O                 -0.19642700    1.89006900   -0.66298500
 C                 -1.09261700    4.33391700   -2.14926800
 H                 -0.11222000    3.83994200   -2.18961700
 H                 -1.23532200    4.85698400   -3.10748300
 H                 -1.05367500    5.09667600   -1.36255700
 C                 -1.38896500    1.59475900   -3.67235500
 H                 -0.34112000    1.80708900   -3.42114300
 H                 -1.49217200    0.51451300   -3.83600600
 H                 -1.59394800    2.08572000   -4.63690800
 C                 -4.04514600    0.16760600   -2.64366700
 H                 -4.57712800    0.32254000   -3.59537400
 H                 -3.25068800   -0.56547500   -2.83869900
 H                 -4.75338200   -0.28225200   -1.93829600
 C                 -5.33587500    2.00185000   -0.38967100
 H                 -5.33495600    2.47219100    0.60332600
 H                 -6.20602400    2.39847100   -0.93607000
 H                 -5.49809300    0.92418600   -0.24788300
 C                 -3.57668700    4.66841100   -0.19691600
 H                 -2.67835000    5.12666600    0.23736200
 H                 -4.04793300    5.43827500   -0.82831300
 H                 -4.27723600    4.44665800    0.61626700
 Co                -2.15624900    1.77030000   -0.62359100
 C                  2.01849000    1.59680500    0.20829100
 C                  2.60636800    0.76597800    1.39682300
 H                  2.62937800    1.40038200    2.29332200
 H                  1.89997900   -0.04639100    1.62531300
 C                  2.33030200    0.91426100   -1.14925000
 C                  3.95799500    0.18939900    1.10068700
 C                  4.06941500   -0.87294100    0.18121800
 C                  5.11923200    0.72984600    1.65922300
 C                  5.33941900   -1.30348600   -0.26947300
 C                  6.36553400    0.24754600    1.28530000
 H                  5.03819400    1.54525000    2.38378400
 C                  6.49838600   -0.74629100    0.30743600
 C                  5.45195600   -2.29117000   -1.40854300
 H                  7.26860900    0.66938100    1.73594300
 C                  7.88069500   -1.16095300   -0.12783500
 C                  6.82626200   -2.31375300   -2.05695900
 H                  5.21756700   -3.31156200   -1.05523400
 C                  7.90467400   -2.40615500   -0.99406500
 H                  8.33534500   -0.32148300   -0.68506100
 H                  6.88983100   -3.14956900   -2.76872100
 H                  8.90028000   -2.53962100   -1.44110100
 C                  2.81401400   -1.43178900   -0.39883400
 C                  2.42593300   -2.77971600   -0.21797900
 C                  1.99321800   -0.54709300   -1.12757900
 C                  3.20343200   -3.69303000    0.69802100
 C                  1.25571100   -3.25681600   -0.84479700
 C                  0.85859600   -1.04525400   -1.77239700
 C                  2.99298500   -5.16495500    0.39348200
 H                  2.88067300   -3.49752900    1.73844200
 C                  0.79894100   -4.68850900   -0.70873100
 C                  0.50978500   -2.38564600   -1.64926200
 H                  0.25053800   -0.36375400   -2.37545100
 C                  1.50940500   -5.48173800    0.37558300
 H                  3.44127800   -5.41133000   -0.58570000
 H                 -0.29329500   -4.70760700   -0.54871600
 H                 -0.36316300   -2.77581000   -2.18633000
 H                  1.32835800   -6.55715200    0.23479100
 H                  0.94738800   -5.18619200   -1.68469700
 H                  1.08108100   -5.23218100    1.36210900
 H                  3.51979200   -5.78492300    1.13326700
 H                  4.26883300   -3.43134400    0.70476700
 H                  4.67116500   -2.07490300   -2.15613900
 H                  6.97780400   -1.39611200   -2.65220300
 H                  7.72847000   -3.30221600   -0.37313600
 H                  8.52010500   -1.28238800    0.76100900
 H                  1.78309700    1.43943100   -1.94303000
 H                  3.39910800    1.04201400   -1.36593300
 C                  2.55973700    3.02583600    0.23346100
 C                  1.79616400    4.09656700    0.72011100
 C                  3.87298200    3.29760100   -0.18033000
 C                  2.30605100    5.39120000    0.78019500
 H                  0.77523800    3.92982600    1.07565300
 C                  4.40185300    4.58395500   -0.12116500
 H                  4.51327100    2.49317100   -0.54877300
 C                  3.60884000    5.62061100    0.35594700
 H                  1.71115100    6.22399700    1.15811500
 H                  5.42335800    4.79339100   -0.44160800
 F                  4.10512400    6.85593100    0.40837300
 N                 -4.30579000   -1.51050700    0.37900600
 C                 -4.40221900   -2.65264600   -0.43370200
 C                 -3.31550800   -3.30914000   -1.04193400
 C                 -5.69605900   -3.15258900   -0.66116200
 C                 -3.52193100   -4.43033500   -1.84320500
 H                 -2.29261200   -2.95117600   -0.88753200
 C                 -5.89172200   -4.27262600   -1.46132900
 H                 -6.54067300   -2.64299200   -0.19271200
 C                 -4.80841300   -4.91977800   -2.05897400
 H                 -2.66198500   -4.92365400   -2.30404400
 H                 -6.90596500   -4.64509100   -1.62150900
 H                 -4.96693000   -5.79688200   -2.68861200
124
s2_NH_3
 C                  1.70424900   -2.26062500    2.49225700
 C                  2.67589000   -2.60691900    3.42958100
 C                  3.99125100   -2.16427500    3.27399500
 C                  4.32612200   -1.33614500    2.20150300
 C                  3.32437100   -0.98156000    1.30270100
 C                  2.00163200   -1.45904000    1.37432500
 S                  3.75912400    0.06000700   -0.09726800
 C                  3.68561000    1.76435300    0.47292800
 C                  2.89515800    2.12183700    1.56658000
 C                  2.77657100    3.47209300    1.88838100
 C                  3.43131300    4.43874000    1.12488600
 C                  4.21227600    4.06377300    0.03098300
 C                  4.34633200    2.71897500   -0.30528700
 N                  2.46884800   -0.21221500   -0.97416700
 H                  0.67214500   -2.59175600    2.64361100
 H                  2.40996700   -3.22611900    4.28933500
 H                  4.75923400   -2.45352900    3.99374600
 H                  5.35433600   -0.99064500    2.06983300
 H                  1.04903000   -0.58622900    1.18780000
 H                  2.37250700    1.36748700    2.15708700
 H                  2.15898900    3.76840700    2.73858700
 H                  3.32252600    5.49573500    1.37572100
 H                  4.72358100    4.82250800   -0.56454500
 H                  4.96304900    2.41464000   -1.15462700
 H                  2.47910200    0.34198500   -1.83060700
 C                  0.80841200   -2.52415400   -2.41549300
 C                  2.16157600   -2.87033500   -2.07794200
 C                 -0.04994800   -3.10091500   -1.40797700
 C                  2.15240100   -3.55455700   -0.82345200
 C                  0.76806600   -3.72412600   -0.42693800
 C                 -0.47697400    0.35593800    0.23171700
 O                  0.18124000    0.38327200    1.30747500
 O                 -0.23201000   -0.44811000   -0.70871700
 C                 -1.52940000   -3.02180700   -1.36361500
 H                 -1.89628200   -2.69032400   -0.38067200
 H                 -1.92972200   -2.33597400   -2.11915400
 H                 -1.96605200   -4.01614000   -1.54906300
 C                  0.34883300   -1.74408400   -3.59118400
 H                 -0.03362600   -2.40489700   -4.38436900
 H                 -0.46271300   -1.05592500   -3.31834000
 H                  1.15867300   -1.14950800   -4.03241000
 C                  3.37376000   -2.53364200   -2.85902100
 H                  3.68072700   -3.41068600   -3.45024700
 H                  3.20080600   -1.71330300   -3.56572500
 H                  4.21913100   -2.25031800   -2.21914400
 C                  3.34770600   -4.08088600   -0.11784400
 H                  3.60598900   -5.08796700   -0.48116300
 H                  4.22796800   -3.44362700   -0.28089400
 H                  3.18564900   -4.15834200    0.96554200
 C                  0.25321100   -4.51578300    0.71780200
 H                  1.01556300   -4.70246000    1.48308800
 H                 -0.61626300   -4.03951800    1.19339500
 H                 -0.08886200   -5.49922800    0.35680600
 Co                 1.25695900   -1.72381600   -0.61255800
 C                 -1.62181400    1.36278900    0.07494600
 C                 -2.46499500    1.01254700   -1.18696800
 H                 -1.97186600    1.41844900   -2.08175300
 H                 -2.45332500   -0.08031900   -1.30400500
 C                 -2.48529500    1.24435400    1.35274100
 C                 -3.88634700    1.48305300   -1.10375000
 C                 -4.77597600    0.81039200   -0.24164200
 C                 -4.33520200    2.59529700   -1.81742100
 C                 -6.08789700    1.29539300   -0.04557400
 C                 -5.64621000    3.03163400   -1.67808700
 H                 -3.64684000    3.12277200   -2.48438100
 C                 -6.53106300    2.40659000   -0.79218400
 C                 -6.97215500    0.70944800    1.03033200
 H                 -5.99392100    3.89643000   -2.25050200
 C                 -7.94183400    2.92527500   -0.67348400
 C                 -8.44691300    1.02093300    0.84862700
 H                 -6.81356100   -0.37328900    1.13282500
 C                 -8.64848900    2.50426800    0.60190100
 H                 -7.94245400    4.02077200   -0.78340200
 H                 -8.84556700    0.44802500   -0.00822000
 H                 -8.24609700    3.07208900    1.45898400
 C                 -4.24200100   -0.34703400    0.53383700
 C                 -4.73729800   -1.66135800    0.37425500
 C                 -3.15262600   -0.10018600    1.39224100
 C                 -5.74626900   -1.96879900   -0.70634200
 C                 -4.20758800   -2.70345900    1.16196300
 C                 -2.63521600   -1.14415500    2.16592200
 C                 -6.48011900   -3.28140500   -0.50232600
 H                 -5.20187100   -2.00138900   -1.67073800
 C                 -4.72779800   -4.11563600    1.05996100
 C                 -3.18003400   -2.41898800    2.07086900
 H                 -1.80183100   -0.94474900    2.84671900
 C                 -5.49526100   -4.40031400   -0.21893700
 H                 -7.18214500   -3.18650700    0.34535500
 H                 -3.89346900   -4.82604300    1.18668100
 H                 -2.79169700   -3.22715000    2.70011300
 H                 -6.00267500   -5.37350400   -0.14855000
 H                 -5.38757500   -4.30528900    1.92667600
 H                 -4.79435400   -4.48623200   -1.06884200
 H                 -7.09858200   -3.50985600   -1.38236200
 H                 -6.45480300   -1.13866700   -0.83324000
 H                 -6.63267600    1.12095200    2.00021400
 H                 -9.01394600    0.68280000    1.72837300
 H                 -9.71692500    2.75863100    0.54582900
 H                 -8.51698500    2.55592900   -1.54289400
 H                 -1.84843500    1.39788600    2.23415100
 H                 -3.23707200    2.04759800    1.33840800
 C                 -0.93366600    2.71965000   -0.05850500
 C                 -0.00724200    2.90331500   -1.09783000
 C                 -1.13774500    3.77616300    0.83394000
 C                  0.70309200    4.08913100   -1.24146200
 H                  0.17110000    2.08806400   -1.80709500
 C                 -0.44064000    4.97765100    0.70156600
 H                 -1.84851100    3.67689300    1.65565100
 C                  0.47854600    5.11443200   -0.32883400
 H                  1.42995700    4.23317200   -2.04277300
 H                 -0.59984900    5.80684600    1.39284300
 F                  1.18128000    6.24596600   -0.43816300
 N                  5.07971500   -0.28586300   -0.81076300
 C                  6.38176200    0.14433100   -0.50005700
 C                  7.35621600   -0.10328100   -1.48236200
 C                  6.77683500    0.77832400    0.69131200
 C                  8.67872500    0.27452900   -1.27988700
 H                  7.04975200   -0.59789900   -2.40612800
 C                  8.10413900    1.15798500    0.88195400
 H                  6.04585500    0.99243600    1.47563400
 C                  9.06279200    0.90951100   -0.09800000
 H                  9.41867400    0.07041500   -2.05692700
 H                  8.38846300    1.65099400    1.81427900
 H                 10.10163000    1.20454000    0.05911700
124
s2_NPh
 C                 -2.37699800   -2.34368100   -2.80381800
 C                 -3.38679900   -2.46836900   -3.75486800
 C                 -4.50323600   -1.63316200   -3.70958500
 C                 -4.59604300   -0.65495600   -2.71930000
 C                 -3.58194600   -0.57451700   -1.77062700
 C                 -2.44324500   -1.40366800   -1.75601000
 S                 -3.55975700    0.75146500   -0.57673900
 N                 -3.01282400   -0.12325300    0.68452700
 H                 -1.48466400   -2.96548400   -2.90506200
 H                 -3.29539700   -3.21027000   -4.55115200
 H                 -5.29380300   -1.72549500   -4.45663700
 H                 -5.44895100    0.02775700   -2.68928400
 H                 -1.25665800   -0.83874500   -1.69893900
 C                 -1.28992900   -2.39303100    2.07067000
 C                 -2.55150600   -2.89884800    1.59447700
 C                 -0.28523900   -2.82538400    1.13729200
 C                 -2.33931800   -3.54483200    0.34266300
 C                 -0.91854500   -3.50038000    0.05769100
 C                  0.26153000    0.18267200   -0.81478500
 O                 -0.16025500   -0.15310900   -1.95756700
 O                 -0.26415600   -0.23756700    0.25318100
 C                 -5.25769900    1.15961600   -0.22780600
 C                 -5.67870200    2.48581100   -0.27923100
 C                 -6.11335800    0.12371200    0.15202800
 C                 -7.00023500    2.77463400    0.05988000
 H                 -4.97361000    3.26234100   -0.57823100
 C                 -7.43212300    0.42705000    0.47289900
 H                 -5.74544100   -0.90529400    0.19087100
 C                 -7.87222400    1.75240000    0.43140100
 H                 -7.34859200    3.80863600    0.02998800
 H                 -8.11861800   -0.37100100    0.76165000
 H                 -8.90614400    1.98796000    0.69121900
 C                 -0.17635700   -4.14213600   -1.05955200
 H                  0.55482800   -4.86405400   -0.66312500
 H                 -0.83402700   -4.69042800   -1.74388300
 H                  0.40621100   -3.41227300   -1.64336500
 C                 -3.39482800   -4.24742100   -0.43127900
 H                 -3.03795600   -4.59316600   -1.40815900
 H                 -3.74718400   -5.13232200    0.12134600
 H                 -4.27341800   -3.60958300   -0.60777900
 C                 -3.86254300   -2.79955300    2.27549700
 H                 -4.64525000   -2.41886000    1.60522800
 H                 -4.18444700   -3.79863600    2.60805100
 H                 -3.82374800   -2.15516600    3.16026500
 C                 -1.02020200   -1.65997700    3.33283800
 H                 -0.32279600   -0.82577000    3.16900400
 H                 -1.93092100   -1.24119900    3.77800200
 H                 -0.56167600   -2.32604700    4.08052100
 C                  1.17281200   -2.59461200    1.24554600
 H                  1.62035600   -2.28064600    0.29021100
 H                  1.42028500   -1.85021800    2.01110900
 H                  1.67367000   -3.53640500    1.52514500
 Co                -1.69083500   -1.58812900    0.23375400
 C                  1.41666500    1.18465100   -0.71102100
 C                  2.06444300    1.04302200    0.69138800
 C                  2.45759800    0.84907600   -1.81529100
 H                  1.95410600    0.79295100   -2.78766900
 H                  3.16764400    1.68855300   -1.86486200
 C                  3.16268400   -0.44284800   -1.52244500
 C                  4.11909100   -0.48907000   -0.48969800
 C                  2.81393900   -1.62271000   -2.18796300
 C                  4.62905200   -1.73194100   -0.04763400
 C                  3.38640800   -2.83219100   -1.81387500
 H                  2.08623500   -1.58191900   -3.00422900
 C                  4.26730400   -2.91228500   -0.72825900
 C                  5.46455400   -1.81037400    1.20832000
 H                  3.12657600   -3.74874300   -2.35368600
 C                  4.81922000   -4.25740400   -0.32713200
 C                  6.26131900   -3.09568500    1.33666000
 H                  6.11962300   -0.93373600    1.30438900
 C                  5.37251400   -4.29940500    1.08590300
 H                  5.62283700   -4.52746100   -1.03687700
 H                  6.73384500   -3.14945500    2.32816200
 H                  4.54324300   -4.29454700    1.81647700
 C                  4.49807500    0.79908500    0.15903800
 C                  5.81913400    1.29720800    0.10101200
 C                  3.47498900    1.55117600    0.77103700
 C                  6.86725400    0.60247800   -0.73643600
 C                  6.12982200    2.50705000    0.75388200
 C                  3.80229800    2.74934100    1.40902400
 C                  8.29157200    0.97999300   -0.37152600
 H                  6.68077500    0.87347000   -1.79321000
 C                  7.53479100    3.05374000    0.78006400
 C                  5.11400200    3.20402900    1.41748400
 H                  3.02356400    3.33122300    1.91022300
 C                  8.43752600    2.48844100   -0.30108900
 H                  8.55498800    0.53820000    0.60677300
 H                  7.50316400    4.15334800    0.73420000
 H                  5.36048500    4.13821800    1.93011400
 H                  9.48114400    2.78129900   -0.11555300
 H                  1.42470800    1.49567600    1.46087800
 H                  2.06717200   -0.02869100    0.92959900
 H                  7.97175900    2.82687500    1.77034700
 H                  8.16951800    2.92413100   -1.27936800
 H                  8.99370400    0.54563600   -1.09819400
 H                  6.73683700   -0.48850000   -0.71627000
 H                  4.77565100   -1.72117400    2.07154000
 H                  7.08992400   -3.09329400    0.60593200
 H                  5.91529900   -5.24101700    1.25388400
 H                  4.04833700   -5.03181100   -0.47440100
 C                  0.77330600    2.55176000   -0.97742400
 C                  0.29855200    2.85699600   -2.26599500
 C                  0.59225000    3.51680900    0.02279000
 C                 -0.32916900    4.06617500   -2.54651500
 H                  0.40348900    2.12696400   -3.07070800
 C                 -0.03544000    4.73283200   -0.23936800
 H                  0.94539400    3.33508500    1.03762700
 C                 -0.49131700    4.99491000   -1.52407500
 H                 -0.69664600    4.29883800   -3.54697200
 H                 -0.17212200    5.48168400    0.54199900
 F                 -1.09649600    6.15220800   -1.78155700
 C                 -2.91298600    0.64979500    1.88386100
 C                 -1.85800300    1.54751500    2.10366400
 C                 -3.91746600    0.53195800    2.85701000
 C                 -1.78359800    2.26506900    3.29482500
 H                 -1.09964200    1.67701400    1.33255900
 C                 -3.83689700    1.25012000    4.04797600
 H                 -4.77168400   -0.11975600    2.66234200
 C                 -2.76274700    2.11053800    4.27596700
 H                 -0.95521000    2.95996900    3.45516700
 H                 -4.62427200    1.14548400    4.79766800
 H                 -2.69980300    2.67390100    5.20910600
 H                 -1.98229000    1.99460500   -1.31675900
 N                 -2.96317600    2.09262600   -1.03206000
124
r1_NH_1
 C                 -2.08695000   -2.54882800    2.49183100
 C                 -3.04033400   -2.64636000    3.50319100
 C                 -4.14338100   -1.79066800    3.51232400
 C                 -4.27971700   -0.81572500    2.52290900
 C                 -3.29978700   -0.73177600    1.53770600
 C                 -2.19263000   -1.60358500    1.45529400
 S                 -3.49582100    0.46144900    0.20539600
 C                 -3.08613900    2.06719200    0.89555900
 C                 -3.62648500    3.18568900    0.25706300
 C                 -3.32795100    4.44992500    0.75805900
 C                 -2.51403600    4.58024800    1.88393100
 C                 -1.96960500    3.45209600    2.49998000
 C                 -2.24299200    2.17967700    2.00305500
 N                 -2.29003900   -0.01937700   -0.69536300
 H                 -1.21402900   -3.20776800    2.51739800
 H                 -2.92259500   -3.38942300    4.29508300
 H                 -4.89794500   -1.87230500    4.29687100
 H                 -5.14210800   -0.14572700    2.52607900
 H                 -1.04980900   -1.02072800    1.23435000
 H                 -4.28222600    3.06562600   -0.60932700
 H                 -3.73928200    5.33452700    0.26831700
 H                 -2.29778600    5.57324000    2.28402100
 H                 -1.32587500    3.56085900    3.37528900
 H                 -1.81089400    1.29361900    2.47289400
 H                 -2.12591500    0.61757900   -1.47735200
 C                 -3.27764600   -3.10220300   -1.04547000
 C                 -2.18617600   -3.92495500   -0.57985000
 C                 -2.82995800   -2.43395600   -2.23755400
 C                 -1.05878300   -3.68630900   -1.40828800
 C                 -1.45059400   -2.74738300   -2.43835300
 C                  0.55326000   -0.35303700    0.15117500
 O                  0.01565500   -0.23637700    1.28512500
 O                  0.15059700   -1.16988400   -0.72647000
 Co                -1.68847700   -1.89911600   -0.60256700
 C                 -0.56194200   -2.23482500   -3.50840600
 H                 -0.95149100   -1.31530700   -3.96336400
 H                  0.44304100   -2.02057900   -3.12129800
 H                 -0.45452200   -2.97439100   -4.31711800
 C                  0.27502800   -4.32243600   -1.25442500
 H                  0.92846200   -4.10229400   -2.10633800
 H                  0.79830000   -3.98396400   -0.34804800
 H                  0.17811700   -5.41560600   -1.18576900
 C                 -2.24464700   -4.94110600    0.49793300
 H                 -3.04604500   -4.75498600    1.22150200
 H                 -2.44576300   -5.92456900    0.04237100
 H                 -1.29547700   -5.03866300    1.03984700
 C                 -4.65220600   -3.07651000   -0.48408000
 H                 -5.14767300   -2.11173300   -0.65884200
 H                 -5.27862200   -3.85610600   -0.94614400
 H                 -4.65337900   -3.26250700    0.59880000
 C                 -3.65540700   -1.53608600   -3.07775600
 H                 -4.22567000   -2.13782000   -3.80291300
 H                 -4.37277200   -0.95866600   -2.48034100
 H                 -3.04571700   -0.83184600   -3.65782000
 C                  1.66975500    0.63446800   -0.21170900
 C                  2.47162200    0.95893900    1.07456300
 C                  2.61071800    0.06884700   -1.30440800
 C                  3.77772400    1.65386400    0.81126600
 C                  4.84309500    0.92631300    0.24305800
 C                  3.95713100    3.01246900    1.08495900
 C                  6.02685700    1.58615300   -0.16017900
 C                  5.15186100    3.64356200    0.76846500
 H                  3.15557300    3.58215900    1.56359900
 C                  6.18604800    2.95711700    0.12259900
 C                  7.07196400    0.86195100   -0.97641700
 H                  5.28431500    4.70384200    1.00235300
 C                  7.45628600    3.69480300   -0.21824100
 C                  8.43668400    1.52602300   -0.95095500
 H                  7.14723200   -0.19433000   -0.68447500
 C                  8.31105000    3.00492200   -1.26559800
 H                  8.04513600    3.80729100    0.71110800
 H                  9.11254000    1.02465700   -1.65926000
 H                  7.85224400    3.12460500   -2.26263000
 C                  4.65236500   -0.53642800    0.03235300
 C                  5.46739600   -1.49764600    0.67512700
 C                  3.57685400   -0.94841400   -0.77614400
 C                  6.47510000   -1.07556300    1.71859700
 C                  5.26575700   -2.86747000    0.41018000
 C                  3.38583800   -2.30964100   -1.01946300
 C                  7.54811000   -2.11380900    1.99150700
 H                  5.91781400   -0.87661400    2.65413300
 C                  6.15598000   -3.92799300    1.00807700
 C                  4.23399500   -3.25175300   -0.45479700
 H                  2.55870600   -2.61959300   -1.66320000
 C                  6.92033400   -3.47282200    2.23776700
 H                  8.23405400   -2.17584200    1.12721600
 H                  5.56317800   -4.83124900    1.22213200
 H                  4.08883600   -4.31601500   -0.66703800
 H                  7.67861100   -4.22092500    2.51161300
 H                  2.01242000   -0.37076700   -2.11229200
 H                  3.15014300    0.92526300   -1.73888100
 H                  7.21441000    4.72535600   -0.52155400
 H                  9.29782900    3.48656100   -1.32742700
 H                  8.89401100    1.39836300    0.04718900
 H                  6.70830900    0.82479700   -2.02124300
 H                  6.92625400   -0.10603700    1.46888200
 H                  8.16634800   -1.80069400    2.84553100
 H                  6.23574200   -3.40410800    3.10139200
 H                  6.87812500   -4.24454800    0.23256200
 H                  1.84664400    1.52470200    1.77697700
 H                  2.66352300   -0.00107500    1.57855000
 C                  0.86552300    1.81253300   -0.77898400
 C                  0.65885500    3.00378300   -0.07411800
 C                  0.23262700    1.67948200   -2.02653900
 C                 -0.14238400    4.02335200   -0.58295100
 H                  1.12274400    3.15474800    0.90014400
 C                 -0.58963900    2.67788800   -2.54349200
 H                  0.36259500    0.75966900   -2.60171400
 C                 -0.77327600    3.84292100   -1.80533000
 H                 -0.28867700    4.95629200   -0.03671700
 H                 -1.07884600    2.57389500   -3.51428100
 F                 -1.58147300    4.79673400   -2.27325300
 C                 -6.11179100    0.90175300   -0.11144600
 C                 -7.17557200    0.60826300   -0.98276000
 C                 -6.39159400    1.61198900    1.06989200
 C                 -8.47189400    1.01163900   -0.68359400
 H                 -6.95909500    0.05969300   -1.90229200
 C                 -7.69509800    2.01112800    1.36053500
 H                 -5.59126100    1.86877700    1.76836000
 C                 -8.74225500    1.71587200    0.49022700
 H                 -9.28085600    0.77166500   -1.37706700
 H                 -7.88948000    2.56142200    2.28395700
 H                 -9.76048800    2.03025800    0.72509200
 N                 -4.84815900    0.45713700   -0.53365300
124
r1_NH_2
 C                 -2.94418400    3.37114100    0.09870200
 C                 -4.08091300    3.85587700   -0.54405200
 C                 -4.88966700    2.99471100   -1.29000300
 C                 -4.56855600    1.63962200   -1.38258800
 C                 -3.44594700    1.18081300   -0.70149100
 C                 -2.58722200    2.00986900    0.05236600
 S                 -3.04618300   -0.57261100   -0.72157700
 C                 -2.55845700   -0.89461300   -2.42050600
 C                 -2.66295800   -2.20776700   -2.87965000
 C                 -2.17787700   -2.51716900   -4.14900700
 C                 -1.59877900   -1.52289600   -4.93617300
 C                 -1.49660900   -0.21361700   -4.46012200
 C                 -1.97017300    0.11189100   -3.19257800
 N                 -1.73725200   -0.50305200    0.16099300
 H                 -2.28395400    4.07301200    0.61748300
 H                 -4.32572100    4.91901000   -0.49204000
 H                 -5.76444600    3.38098500   -1.81664800
 H                 -5.18197000    0.96380100   -1.98452100
 H                 -1.34952000    1.86543200   -0.28715000
 H                 -3.11034800   -2.97443900   -2.24512200
 H                 -2.25332100   -3.54005000   -4.52225800
 H                 -1.22105500   -1.76916300   -5.93045500
 H                 -1.03886800    0.56098000   -5.07839200
 H                 -1.86767900    1.12908500   -2.80925600
 H                 -1.24357600   -1.39808700    0.19570500
 C                 -1.11978000    1.53761100    3.44006500
 C                 -0.98018500    0.09938600    3.32864800
 C                 -2.47490200    1.86783400    3.16230700
 C                 -2.26195400   -0.43923300    3.00726700
 C                 -3.18206900    0.65086600    2.83372500
 C                  0.64702300    1.46712900   -0.07030100
 O                 -0.16998700    1.84368700   -0.95017000
 O                  0.28825000    1.11369300    1.08890500
 Co                -1.60217700    0.87810700    1.55945200
 C                 -4.62998600    0.54475900    2.52283500
 H                 -4.97826700    1.38971900    1.91065300
 H                 -4.86055700   -0.38267600    1.98290500
 H                 -5.23191200    0.54814000    3.44545000
 C                 -2.56151800   -1.87897200    2.83061000
 H                 -3.32901300   -2.05439600    2.06607800
 H                 -1.66482000   -2.45397300    2.56132600
 H                 -2.93119000   -2.29264400    3.78231400
 C                  0.27290800   -0.68257900    3.48772800
 H                  0.47102000   -1.31940600    2.61025800
 H                  1.14515600   -0.03125900    3.61466700
 H                  0.21813300   -1.34535900    4.36514000
 C                 -0.02718800    2.48064100    3.77690500
 H                  0.15395900    2.49130600    4.86275700
 H                  0.91351100    2.19231800    3.28978500
 H                 -0.26320200    3.50914100    3.47668800
 C                 -3.08691100    3.21354700    3.27821200
 H                 -2.38497700    4.02287600    3.04184600
 H                 -3.97583100    3.32875800    2.64698300
 H                 -3.41066900    3.37262800    4.31934400
 C                  2.14453000    1.43218000   -0.41599800
 C                  2.96367100    1.04329100    0.84753800
 C                  2.32090300    0.34793800   -1.51123900
 C                  4.30771400    0.46238700    0.53024600
 C                  4.38202500   -0.86095800    0.04761100
 C                  5.47976600    1.20513200    0.67654800
 C                  5.62601200   -1.41736100   -0.32551700
 C                  6.70806500    0.64173300    0.35737700
 H                  5.42335300    2.23379800    1.04472700
 C                  6.80226100   -0.65893500   -0.14904000
 C                  5.69482000   -2.76194200   -1.00911100
 H                  7.62317500    1.22708100    0.48517200
 C                  8.16279100   -1.22313300   -0.47208400
 C                  7.07095600   -3.40204800   -0.97086300
 H                  4.93974100   -3.45023500   -0.60891100
 C                  8.12983300   -2.41104800   -1.41563800
 H                  8.64114700   -1.52995900    0.47662200
 H                  7.08238800   -4.30586600   -1.59774400
 H                  7.90055000   -2.07056900   -2.44056500
 C                  3.09849600   -1.60092400   -0.12109700
 C                  2.80544100   -2.79014000    0.57302900
 C                  2.10786400   -1.02998100   -0.95496700
 C                  3.70808500   -3.41124000    1.59997700
 C                  1.56800500   -3.43909800    0.38506400
 C                  0.90950800   -1.71028900   -1.17115000
 C                  2.93930500   -3.66089500    2.89938600
 H                  4.59463500   -2.78857600    1.78634700
 C                  1.33198500   -4.67891000    1.19241400
 C                  0.64012900   -2.91097500   -0.51357300
 H                  0.17008800   -1.27308700   -1.84929100
 C                  1.63421800   -4.44643700    2.67652400
 H                  3.59076500   -4.18057000    3.61657800
 H                  0.30773200   -5.05541300    1.05365800
 H                 -0.30101900   -3.44399700   -0.69535100
 H                  1.66761800   -5.41688200    3.19305100
 H                  1.63133400    0.55865700   -2.34234800
 H                  3.34454900    0.43293700   -1.90421500
 H                  8.80923800   -0.42303300   -0.86467300
 H                  9.12202800   -2.88236200   -1.46849100
 H                  7.29408300   -3.74217000    0.05659900
 H                  5.39310700   -2.61630900   -2.06407400
 H                  4.09175500   -4.37740800    1.22286900
 H                  2.72062400   -2.68319500    3.35889500
 H                  0.78779600   -3.90643400    3.13143800
 H                  1.99427900   -5.47997000    0.81771500
 H                  3.06490000    1.92579100    1.49649600
 H                  2.37761800    0.30826600    1.41598900
 C                  2.53887500    2.82513400   -0.89623800
 C                  3.21561100    3.07373900   -2.09327700
 C                  2.23386300    3.92211200   -0.07527400
 C                  3.58471100    4.36810200   -2.46027900
 H                  3.47131500    2.25576700   -2.76805300
 C                  2.58699200    5.21967500   -0.42420300
 H                  1.70084800    3.75544700    0.86809300
 C                  3.26651300    5.42650600   -1.62123900
 H                  4.11798100    4.56464700   -3.39145100
 H                  2.35008100    6.07312800    0.21266800
 F                  3.61355400    6.66656100   -1.96591800
 C                 -5.37305400   -1.86337200   -0.69423400
 C                 -6.43134300   -0.95725700   -0.51475100
 C                 -5.65188700   -3.11887200   -1.25461500
 C                 -7.72054600   -1.28396500   -0.92947100
 H                 -6.24154000   -0.00027900   -0.02342300
 C                 -6.94454600   -3.44231200   -1.65892300
 H                 -4.84822100   -3.85289100   -1.34581300
 C                 -7.98306400   -2.52392800   -1.50993100
 H                 -8.53029100   -0.56548900   -0.78308500
 H                 -7.14139700   -4.42581700   -2.09107100
 H                 -8.99479900   -2.77937800   -1.82982700
 N                 -4.07594500   -1.59311000   -0.19872000
124
r1_NH_3
 C                  2.74346800    0.75899000    3.03583700
 C                  3.49723200   -0.06322100    3.86951400
 C                  4.06946400   -1.23617000    3.37203300
 C                  3.89798800   -1.57499500    2.03049200
 C                  3.16733300   -0.71527800    1.21581100
 C                  2.55522500    0.47300800    1.66908700
 S                  3.06712800   -1.07427500   -0.53878500
 C                  2.12415200   -2.59707100   -0.62601900
 C                  0.87075100   -2.63940600   -0.00649800
 C                  0.10843900   -3.79542800   -0.13592300
 C                  0.60038600   -4.88487800   -0.85996800
 C                  1.85479400   -4.82613500   -1.46528300
 C                  2.62758200   -3.66976700   -1.36054200
 N                  2.08269500    0.10576000   -0.94316300
 H                  2.23201300    1.62384900    3.46762400
 H                  3.61298900    0.19158000    4.92522200
 H                  4.63599500   -1.89651500    4.03123400
 H                  4.32871900   -2.49788400    1.63183400
 H                  1.29188000    0.59106700    1.42875200
 H                  0.48891600   -1.78439200    0.56035700
 H                 -0.87859900   -3.83368900    0.32947900
 H                 -0.00549200   -5.78913100   -0.95430400
 H                  2.23447300   -5.67891400   -2.03088600
 H                  3.60367300   -3.60333500   -1.84332300
 H                  1.88621200    0.07011900   -1.94513800
 C                  3.58169500    2.64613000   -1.30776100
 C                  4.15578200    2.53035700    0.00278700
 C                  2.38535400    3.41862100   -1.20711000
 C                  3.36208500    3.34592300    0.89637000
 C                  2.25974300    3.86510300    0.16552600
 C                 -0.47793800    1.22194400    0.59470500
 O                 -0.04631800    0.44063100    1.48309200
 O                  0.27980400    1.92847200   -0.12782500
 Co                 2.24303000    1.81566400    0.04285400
 C                  1.15616900    4.70370100    0.69050400
 H                  1.02540400    4.58739700    1.77392900
 H                  1.35562300    5.76950900    0.49792800
 H                  0.20077800    4.45624400    0.20795800
 C                  3.70710300    3.67651900    2.29991800
 H                  4.27389300    4.62144600    2.31216000
 H                  2.82383200    3.83657800    2.93082100
 H                  4.34233700    2.91784600    2.77159300
 C                  5.41941500    1.83285000    0.35051600
 H                  6.27377700    2.52778500    0.32365100
 H                  5.38515900    1.40533800    1.36340900
 H                  5.63844600    1.01948400   -0.35368800
 C                  4.11797200    2.03414700   -2.54492900
 H                  4.91317200    2.67824000   -2.95202900
 H                  4.55300300    1.04280000   -2.36439400
 H                  3.35427200    1.94283100   -3.32727600
 C                  1.43977100    3.73867500   -2.30270800
 H                  1.37124300    2.92726900   -3.03963900
 H                  0.43080100    3.92400000   -1.91441500
 H                  1.75960300    4.64220900   -2.84501400
 C                 -1.98354700    1.30519200    0.33023200
 C                 -2.21187500    0.44430600   -0.95156500
 C                 -2.78249700    0.69976000    1.51721100
 C                 -3.67399200    0.24353200   -1.22048900
 C                 -4.41267900   -0.63289800   -0.40213600
 C                 -4.33809200    0.98323000   -2.20248800
 C                 -5.82603800   -0.65497400   -0.47337700
 C                 -5.71503200    0.88614200   -2.33990400
 H                 -3.76921500    1.64362900   -2.86287900
 C                 -6.47850800    0.10368300   -1.46550600
 C                 -6.63403800   -1.39595000    0.56634500
 H                 -6.22491100    1.46165400   -3.11792200
 C                 -7.98101000    0.13928100   -1.58542300
 C                 -8.07445600   -0.92120000    0.65764400
 H                 -6.64504200   -2.47785900    0.34893600
 C                 -8.69606600   -0.88636100   -0.72564600
 H                 -8.26390600    0.03581200   -2.64537300
 H                 -8.11359400    0.08834400    1.10349300
 H                 -9.77131500   -0.66067400   -0.68028300
 C                 -3.67170400   -1.46117000    0.58750000
 C                 -3.70502500   -2.87598600    0.53838400
 C                 -2.88422600   -0.79983100    1.54879800
 C                 -4.32920200   -3.58521000   -0.64030400
 C                 -3.07359300   -3.61597400    1.55685400
 C                 -2.23239600   -1.55384300    2.52952300
 C                 -3.88413400   -5.03179500   -0.77225700
 H                 -4.11098300   -3.01827400   -1.55984000
 C                 -3.10129300   -5.12479100    1.58310800
 C                 -2.35809300   -2.93532500    2.55133400
 H                 -1.62823700   -1.04276800    3.28329300
 C                 -4.03561500   -5.74307700    0.55923100
 H                 -4.46076800   -5.53177000   -1.56396500
 H                 -2.07402000   -5.50270500    1.41421100
 H                 -1.86925000   -3.51384000    3.34154900
 H                 -5.08159000   -5.65138500    0.89963700
 H                 -2.34979600    1.05562300    2.46230300
 H                 -3.79920000    1.12005400    1.45808800
 H                 -8.32322400    1.15194800   -1.30419100
 H                 -8.61588800   -1.88751200   -1.18457500
 H                 -8.64100100   -1.57487300    1.33671600
 H                 -6.13012000   -1.31649800    1.54317600
 H                 -5.42949900   -3.57038900   -0.56504500
 H                 -2.82735500   -5.07578700   -1.09520100
 H                 -3.84231500   -6.82195800    0.46879100
 H                 -3.34950600   -5.46440000    2.60171400
 H                 -1.70301100    0.90557300   -1.80849300
 H                 -1.71144600   -0.52532500   -0.79104300
 C                 -2.33571500    2.78077800    0.13165900
 C                 -2.74780600    3.57090000    1.21466400
 C                 -2.18032900    3.41962900   -1.10672400
 C                 -2.99917800    4.93482100    1.07635400
 H                 -2.88057300    3.12574300    2.20217600
 C                 -2.43019400    4.77974600   -1.26903000
 H                 -1.84717400    2.85290800   -1.97710500
 C                 -2.83914500    5.52617300   -0.16980600
 H                 -3.32570500    5.54233400    1.92168900
 H                 -2.32014300    5.26888400   -2.23859300
 F                 -3.07817900    6.82947800   -0.31567600
 C                  5.53752100   -1.87296700   -1.25064200
 C                  6.39295500   -1.77964700   -0.14119700
 C                  5.93616700   -2.65572700   -2.34607700
 C                  7.59322600   -2.48818500   -0.11610800
 H                  6.12654200   -1.13123100    0.69596300
 C                  7.14063700   -3.35250800   -2.31604100
 H                  5.29097200   -2.69630400   -3.22706800
 C                  7.97158400   -3.28115300   -1.19779800
 H                  8.24518200   -2.40627700    0.75659600
 H                  7.43333300   -3.95573900   -3.17824700
 H                  8.91461000   -3.83004900   -1.17557300
 N                  4.35765500   -1.10784700   -1.36861200
124
r1_NH_4
 C                  2.72599000    0.75330000    3.04665800
 C                  3.47951300   -0.07549900    3.87403800
 C                  4.05496600   -1.24255400    3.36659300
 C                  3.88696600   -1.56868200    2.02148300
 C                  3.15639200   -0.70260400    1.21346500
 C                  2.54117800    0.48021000    1.67683900
 S                  3.06252700   -1.04440200   -0.54481500
 C                  2.12402800   -2.56871700   -0.65165300
 C                  2.63086300   -3.63036300   -1.39982600
 C                  1.86055100   -4.78669400   -1.52168300
 C                  0.60488500   -4.85588400   -0.92009500
 C                  0.10932800   -3.77739100   -0.18227300
 C                  0.86958700   -2.62203200   -0.03509100
 N                  2.07618000    0.13704000   -0.94043300
 H                  2.21197400    1.61295400    3.48567300
 H                  3.59252300    0.16942400    4.93238000
 H                  4.62133900   -1.90817200    4.02060500
 H                  4.32042400   -2.48677900    1.61478600
 H                  1.27847900    0.59948500    1.43500100
 H                  3.60762600   -3.55540200   -1.87994600
 H                  2.24302800   -5.63097400   -2.09804300
 H                  0.00082400   -5.75975400   -1.02835600
 H                 -0.87909800   -3.82366100    0.27960800
 H                  0.48540600   -1.77585300    0.54337200
 H                  1.88296100    0.11087700   -1.94334700
 C                  3.33603100    3.36493100    0.93434200
 C                  2.23440200    3.88589100    0.20358900
 C                  4.13696000    2.56077800    0.03669900
 C                  2.36749100    3.45193900   -1.17233900
 C                  3.56766000    2.68572300   -1.27501400
 C                 -0.49221000    1.22277000    0.59533100
 O                 -0.05940500    0.44168000    1.48321600
 O                  0.26377500    1.94265800   -0.11588400
 Co                 2.22716300    1.83766500    0.06294400
 C                  4.11112200    2.08709500   -2.51556700
 H                  3.35112900    2.00143300   -3.30215600
 H                  4.90652700    2.73708900   -2.91276900
 H                  4.54782700    1.09511800   -2.34262800
 C                  1.42530000    3.77709200   -2.26945800
 H                  1.75288000    4.67649900   -2.81396500
 H                  1.35042200    2.96432400   -3.00441600
 H                  0.41758000    3.97117700   -1.88248200
 C                  1.12489400    4.71483400    0.73156400
 H                  1.31821800    5.78284400    0.54522400
 H                  0.17170700    4.46423000    0.24625500
 H                  0.99354100    4.59166900    1.81410600
 C                  3.67400500    3.68435000    2.34217900
 H                  4.23632600    4.63173200    2.36534500
 H                  2.78754100    3.83441100    2.97106800
 H                  4.31091400    2.92428000    2.80933200
 C                  5.40194300    1.86511400    0.38329400
 H                  5.36568400    1.42937100    1.39259400
 H                  5.62633400    1.05814300   -0.32660000
 H                  6.25388600    2.56328100    0.36491400
 C                 -1.99560500    1.28434200    0.31437100
 C                 -2.19703200    0.42098500   -0.96781900
 C                 -2.80065700    0.65689800    1.48236800
 C                 -3.65098500    0.18456400   -1.25138300
 C                 -4.37627100   -0.73760800   -0.46010800
 C                 -4.31086800    0.92162500   -2.23599400
 C                 -5.77276100   -0.82892300   -0.62121900
 C                 -5.68296300    0.78734400   -2.42808700
 H                 -3.74158600    1.61716000   -2.85889600
 C                 -6.42311900   -0.06543800   -1.61204800
 C                 -6.68562100   -1.60642300    0.28406200
 H                 -6.18803100    1.37106300   -3.20243600
 C                 -7.91115300   -0.20868900   -1.70355400
 C                 -7.80451700   -0.69773300    0.79889500
 H                 -7.14243100   -2.44676600   -0.27095600
 C                 -8.58371700   -0.01896600   -0.33918500
 H                 -8.14415200   -1.22284800   -2.07531600
 H                 -7.35000100    0.06291400    1.45325200
 H                 -8.68248200    1.05745500   -0.13408400
 C                 -3.64153300   -1.53516300    0.55863400
 C                 -3.67598200   -2.95198600    0.55628000
 C                 -2.86763900   -0.84517000    1.51368000
 C                 -4.35475000   -3.69994600   -0.56546400
 C                 -3.02604100   -3.66333000    1.58400400
 C                 -2.20783800   -1.57187400    2.50916400
 C                 -3.89713700   -5.14342200   -0.68629100
 H                 -4.20730100   -3.15560500   -1.51197900
 C                 -3.03143900   -5.17168400    1.64258000
 C                 -2.30855300   -2.95446500    2.55601700
 H                 -1.61655800   -1.03704100    3.25642300
 C                 -3.98812300   -5.82819500    0.66431000
 H                 -4.49920800   -5.66665800   -1.44332400
 H                 -2.00385700   -5.53524400    1.44572000
 H                 -1.80614400   -3.51024700    3.35393300
 H                 -5.02336700   -5.74838700    1.03859800
 H                 -2.39733000    1.02106700    2.43735800
 H                 -3.82636200    1.05169100    1.40277300
 H                 -8.33005000    0.48272600   -2.44818600
 H                 -9.61309200   -0.40298400   -0.39231000
 H                 -8.47978400   -1.27677700    1.44549900
 H                 -6.13722200   -2.05591700    1.12413100
 H                 -5.44707200   -3.69969900   -0.41142600
 H                 -2.85372200   -5.18158700   -1.05093700
 H                 -3.77754000   -6.90508700    0.58986700
 H                 -3.23852500   -5.49403600    2.67575800
 H                 -1.69344900    0.89275200   -1.82221600
 H                 -1.67717800   -0.53780000   -0.80362000
 C                 -2.37118000    2.75355700    0.11494000
 C                 -2.19156200    3.40235300   -1.11508400
 C                 -2.83197800    3.52874800    1.18884000
 C                 -2.46418900    4.75788200   -1.27806900
 H                 -1.82046200    2.84699300   -1.97756200
 C                 -3.10707200    4.88808000    1.04974800
 H                 -2.98539200    3.07542100    2.16957900
 C                 -2.92156700    5.48956500   -0.18792000
 H                 -2.33494100    5.25476900   -2.24132600
 H                 -3.47137600    5.48403400    1.88781600
 F                 -3.18323500    6.78840900   -0.33461000
 C                  5.53712500   -1.82915400   -1.25705500
 C                  6.38919000   -1.74511400   -0.14429100
 C                  5.94065500   -2.59995000   -2.35915300
 C                  7.59084000   -2.45142900   -0.12279200
 H                  6.11914500   -1.10537400    0.69838200
 C                  7.14646500   -3.29453000   -2.33261300
 H                  5.29824100   -2.63287400   -3.24249400
 C                  7.97396200   -3.23277000   -1.21124800
 H                  8.24014100   -2.37685900    0.75254300
 H                  7.44295400   -3.88839700   -3.20000800
 H                  8.91804200   -3.77995700   -1.19175100
 N                  4.35596700   -1.06533000   -1.37064200
124
r1_NPh
 C                 -3.17277000    2.72967000   -1.89250300
 C                 -4.18064800    2.84046500   -2.84751900
 C                 -4.89242400    1.70884800   -3.25557300
 C                 -4.57220200    0.45614700   -2.73166200
 C                 -3.58300000    0.38503600   -1.75545800
 C                 -2.85817300    1.49687900   -1.28857100
 S                 -2.93182200   -1.20367000   -1.24541900
 N                 -2.39634500   -0.77007000    0.21999200
 H                 -2.58404800    3.61544000   -1.63908600
 H                 -4.40055700    3.81012000   -3.29970900
 H                 -5.67813900    1.79597600   -4.00849100
 H                 -5.08663700   -0.44297200   -3.08136500
 H                 -1.57333400    1.26993200   -1.29503200
 C                 -3.09080300    2.96313600    1.47580700
 C                 -2.01419800    2.53677300    2.29595200
 C                 -4.08800700    1.91256200    1.47009200
 C                 -2.30233000    1.20466700    2.77264900
 C                 -3.62569900    0.87239600    2.32994000
 C                  0.27434800    1.20220000   -0.48991600
 O                 -0.31651100    1.07775400   -1.59941300
 O                 -0.34183600    1.20224000    0.61252900
 C                 -4.34219200   -2.29254300   -1.12116600
 C                 -4.19245800   -3.63470100   -1.46545000
 C                 -5.52352400   -1.80655300   -0.55746900
 C                 -5.25809900   -4.50425500   -1.23834700
 H                 -3.25342300   -3.97537600   -1.90359800
 C                 -6.58219500   -2.68495700   -0.34563700
 H                 -5.61896200   -0.74747300   -0.30477100
 C                 -6.44614200   -4.03414600   -0.67966000
 H                 -5.15691800   -5.55828200   -1.50348600
 H                 -7.51760000   -2.31574400    0.07934600
 H                 -7.27654200   -4.72176100   -0.50787300
 C                 -4.39904200   -0.32948800    2.71329100
 H                 -3.78322000   -1.07172900    3.23218300
 H                 -5.20592100   -0.03413700    3.40210800
 H                 -4.87448900   -0.81826800    1.85271400
 C                 -5.42686300    1.99819700    0.83241100
 H                 -5.37429800    2.31519900   -0.21930300
 H                 -5.96311900    1.04174900    0.87418200
 H                 -6.05705700    2.73523700    1.35457000
 C                 -3.25365900    4.31779300    0.88838600
 H                 -3.54875300    5.02752900    1.67774500
 H                 -2.32606400    4.71002000    0.44954100
 H                 -4.03683000    4.34823400    0.12171400
 C                 -0.79179000    3.30331000    2.62358200
 H                 -0.72574000    4.25076000    2.07616200
 H                 -0.78402200    3.53954200    3.69890200
 H                  0.11747100    2.72369700    2.41554200
 C                 -1.40366000    0.39536000    3.63328000
 H                 -0.36007300    0.47675100    3.29745500
 H                 -1.43878100    0.73919500    4.67920700
 H                 -1.66922000   -0.66989500    3.62540300
 Co                -2.30665900    1.17563500    0.73407600
 C                  1.77826400    1.46578700   -0.47079400
 C                  2.35966000    0.93046200    0.87885500
 H                  1.83046600   -0.00178000    1.13420400
 H                  2.11406500    1.64433000    1.67811500
 C                  2.42739400    0.75819100   -1.68667300
 C                  3.83572600    0.67222600    0.83652700
 C                  4.32740400   -0.40348600    0.07045800
 C                  4.73808700    1.51367500    1.49186700
 C                  5.71864800   -0.56259600   -0.12467900
 C                  6.10512300    1.30808400    1.36737100
 H                  4.35902400    2.34629500    2.09193800
 C                  6.61437900    0.29333800    0.54844900
 C                  6.24534300   -1.56536500   -1.12466600
 H                  6.80379000    1.96548900    1.89288400
 C                  8.10823700    0.12353700    0.43280800
 C                  7.70380200   -1.93048000   -0.91569100
 H                  5.61867900   -2.46721600   -1.15562400
 C                  8.54839300   -0.67772300   -0.77880000
 H                  8.59431700    1.11134100    0.45220100
 H                  7.80629500   -2.54617700   -0.00350800
 H                  8.44049600   -0.06701100   -1.69216400
 C                  3.33813200   -1.30453700   -0.58976700
 C                  3.25261600   -2.68129100   -0.27659300
 C                  2.44450300   -0.73132400   -1.51509100
 C                  2.32501300   -3.49251000   -0.96059800
 C                  4.08255900   -3.26782500    0.84136900
 C                  1.54527800   -1.55484000   -2.19889800
 C                  2.21663600   -4.97389000   -0.69680500
 C                  1.50072300   -2.91731100   -1.93591000
 C                  4.23522300   -4.77547100    0.75686000
 H                  5.06380900   -2.77846200    0.90470700
 H                  0.89058200   -1.10933700   -2.95516400
 C                  2.87864500   -5.43368200    0.59043600
 H                  2.67694900   -5.50604800   -1.54957100
 H                  0.79504500   -3.55412500   -2.47818600
 H                  4.75399500   -5.15400500    1.64967900
 H                  2.24427300   -5.17214100    1.45633700
 H                  1.88340200    1.05139800   -2.59392300
 H                  3.45395800    1.13486100   -1.79624700
 C                  1.96710000    2.98266100   -0.57236900
 C                  0.90166500    3.88585900   -0.45150000
 C                  3.25158800    3.51697700   -0.76226600
 C                  1.09731900    5.26392200   -0.51402200
 H                 -0.11868000    3.52099500   -0.30238900
 C                  3.46751900    4.89057000   -0.81965700
 H                  4.11253300    2.85266000   -0.86271300
 C                  2.38461700    5.75281600   -0.69494200
 H                  0.26622900    5.96692100   -0.42919100
 H                  4.46721300    5.30206800   -0.96552600
 F                  2.58151200    7.06915600   -0.75353000
 H                  1.15598600   -5.27269900   -0.72174100
 H                  2.96059700   -6.53041600    0.60276600
 H                  4.88033300   -5.03457100   -0.10194200
 H                  3.59896900   -3.00519000    1.80366700
 H                  6.12426200   -1.12325600   -2.13218800
 H                  8.05667500   -2.55950000   -1.74603300
 H                  9.61796100   -0.92210400   -0.70374900
 H                  8.46560400   -0.38198800    1.34919500
 N                 -2.01493600   -1.94920300   -2.22682200
 H                 -1.12350300   -1.44543100   -2.30318700
 C                 -1.75958700   -1.82341300    0.94503200
 C                 -0.36282300   -1.92153800    0.98925700
 C                 -2.52756700   -2.78272600    1.62680200
 C                  0.24949800   -2.90714200    1.75908300
 H                  0.24647700   -1.23382100    0.40194400
 C                 -1.91000900   -3.77975300    2.37847100
 H                 -3.61698900   -2.74846800    1.55783600
 C                 -0.51870600   -3.83364300    2.46298400
 H                  1.34062200   -2.95726300    1.79034000
 H                 -2.52101500   -4.51814600    2.90235200
 H                 -0.03430500   -4.60793100    3.06194400
124
r2_NH_1
 C                  2.25685000   -1.66709600    2.73672000
 C                  3.23175000   -1.72924900    3.73000100
 C                  4.46853300   -1.10786100    3.54367700
 C                  4.72060800   -0.41740800    2.35952500
 C                  3.73699300   -0.39767000    1.37533400
 C                  2.47288900   -1.00562600    1.51091700
 S                  4.06279800    0.58513500   -0.10441200
 N                  2.85153900    0.00741800   -0.97460500
 H                  1.26887800   -2.09111900    2.93727600
 H                  3.01887000   -2.24365600    4.66968700
 H                  5.22920400   -1.14409800    4.32562000
 H                  5.67615400    0.09091400    2.19991200
 H                  1.33907300   -0.37518800    1.28999500
 H                  2.71110600    0.54959900   -1.82870000
 C                  2.57972900   -2.87015800   -1.73843600
 C                  2.52389800   -3.40819600   -0.41920700
 C                  1.24847600   -2.49056700   -2.12683100
 C                  1.13046800   -3.44043900   -0.01637500
 C                  0.35203900   -2.92843900   -1.08602000
 C                 -0.29196900    0.38033700    0.30504100
 O                  0.23360500    0.34717900    1.45028300
 O                  0.18224000   -0.25852400   -0.67829200
 C                  5.66814000    0.02187200   -0.67223600
 C                  5.97321600   -1.33264800   -0.54192600
 C                  6.54505900    0.90831000   -1.29849600
 C                  7.18572100   -1.80770500   -1.03446800
 H                  5.27223300   -2.00549300   -0.04478700
 C                  7.74929000    0.41643200   -1.79731200
 H                  6.28582100    1.96461200   -1.37042300
 C                  8.07214900   -0.93469600   -1.66530200
 H                  7.44034100   -2.86401000   -0.92098400
 H                  8.44617300    1.10057600   -2.28507700
 H                  9.02291400   -1.30802800   -2.05045200
 C                 -1.12582200   -2.84409800   -1.09411300
 H                 -1.50850600   -2.31732900   -1.97566900
 H                 -1.55411700   -3.85951200   -1.09843700
 H                 -1.52131200   -2.34824300   -0.19455900
 C                  0.57320400   -4.06095700    1.21192100
 H                 -0.25216700   -3.46763600    1.63359700
 H                  0.15088000   -5.05069200    0.97209800
 H                  1.33142100   -4.21279300    1.98935300
 C                  3.63904200   -4.00537900    0.36320700
 H                  4.57344800   -4.04426100   -0.21004900
 H                  3.83804300   -3.46886500    1.30338500
 H                  3.39592200   -5.04140400    0.64198800
 C                  3.77865700   -2.69901000   -2.59556100
 H                  3.59797800   -3.14634400   -3.58366900
 H                  4.02427800   -1.64039400   -2.76430100
 H                  4.66797500   -3.18007200   -2.17367000
 C                  0.85132100   -1.84323500   -3.40204900
 H                  0.48378100   -2.58188500   -4.13149800
 H                  0.04631700   -1.11286500   -3.24207500
 H                  1.69355400   -1.31848700   -3.87137300
 Co                 1.69439700   -1.49033400   -0.42296600
 C                 -1.55378700    1.22440700    0.09024100
 C                 -2.27814200    0.74091800   -1.20286300
 C                 -2.45956100    1.01793600    1.32657800
 H                 -1.88766100    1.25078100    2.23508100
 H                 -3.28994400    1.73520600    1.26769400
 C                 -3.00927200   -0.37923200    1.36470400
 C                 -4.02521900   -0.73733800    0.45442200
 C                 -2.48313900   -1.35073000    2.22243700
 C                 -4.41712600   -2.08934800    0.32359900
 C                 -2.94348900   -2.66106300    2.16021800
 H                 -1.71240900   -1.06549800    2.94488200
 C                 -3.88172600   -3.05619900    1.19845400
 C                 -5.32240700   -2.51429200   -0.80795800
 H                 -2.55218100   -3.41035400    2.85642900
 C                 -4.31077200   -4.50112600    1.13886800
 C                 -5.99204000   -3.85771700   -0.58421500
 H                 -6.06556600   -1.73714500   -1.03336300
 C                 -4.96776700   -4.89825400   -0.17131500
 H                 -5.01958000   -4.68480300    1.96733000
 H                 -6.53002000   -4.16815800   -1.49163800
 H                 -4.20460100   -4.98707700   -0.96552600
 C                 -4.61055100    0.34862500   -0.38573000
 C                 -5.97003100    0.71871000   -0.27591800
 C                 -3.73744200    1.07888300   -1.21686400
 C                 -6.86154700    0.08238700    0.76510000
 C                 -6.46559200    1.76817600   -1.07696800
 C                 -4.24027800    2.13081800   -1.98425600
 C                 -8.34468800    0.25471400    0.49070800
 H                 -6.61787300    0.54637100    1.74010500
 C                 -7.92125900    2.16091900   -1.05305400
 C                 -5.59023900    2.45065600   -1.92943300
 H                 -3.56288700    2.70362400   -2.62453200
 C                 -8.66324400    1.70728200    0.19059800
 H                 -8.63885300   -0.37221100   -0.37065600
 H                 -8.01162600    3.24923700   -1.19309900
 H                 -5.97979000    3.26793600   -2.54316200
 H                 -9.74481900    1.86185300    0.06525100
 H                 -1.76552700    1.15741500   -2.08152800
 H                 -2.16062000   -0.34896300   -1.26837800
 H                 -8.40876600    1.72233600   -1.94360200
 H                 -8.36596500    2.32916300    1.05303900
 H                 -8.93037000   -0.11296400    1.34606700
 H                 -6.61574000   -0.97882400    0.90904000
 H                 -4.70448400   -2.56422200   -1.72648000
 H                 -6.75889500   -3.76321100    0.20544600
 H                 -5.42292000   -5.89529700   -0.08043900
 H                 -3.44927600   -5.15213900    1.36291300
 C                 -1.09738800    2.67414400   -0.07478600
 C                 -1.67644800    3.74037600    0.62092200
 C                 -0.08392700    2.96683900   -1.00190900
 C                 -1.26352400    5.05405600    0.40221400
 H                 -2.46708400    3.56445200    1.35124000
 C                  0.34766100    4.26799900   -1.22640900
 H                  0.38594500    2.14971000   -1.55882500
 C                 -0.25109100    5.30066600   -0.51376100
 H                 -1.71144000    5.88822500    0.94456400
 H                  1.14949300    4.49612200   -1.93046200
 F                  0.18114800    6.55041900   -0.69234400
 C                  3.45453900    3.04292100    0.58510600
 C                  2.39388700    2.73612600    1.45019500
 C                  3.73418900    4.39079000    0.30154900
 C                  1.63981800    3.75379800    2.02587600
 H                  2.15302000    1.69973100    1.68306700
 C                  2.97562300    5.40125300    0.88164800
 H                  4.56313800    4.62531100   -0.36912500
 C                  1.92921800    5.08920100    1.75110600
 H                  0.81291500    3.49062200    2.69064400
 H                  3.20042500    6.44459300    0.64971500
 H                  1.32964400    5.88652200    2.19558900
 N                  4.32483300    2.09819500    0.02013300
124
r2_NPh_1 (TSminor)
 C                 -1.56941800   -2.39726900   -2.54419800
 C                 -2.35025100   -2.95258600   -3.55463500
 C                 -3.72978700   -2.73189600   -3.57995400
 C                 -4.32742500   -1.93637100   -2.60312200
 C                 -3.51129000   -1.39115500   -1.61814500
 C                 -2.12698100   -1.60056900   -1.52593400
 S                 -4.27623400   -0.36207800   -0.39719800
 C                 -4.54716500    1.26547700   -1.12878700
 C                 -3.51518700    2.20576800   -1.17550200
 C                 -3.78038300    3.44964100   -1.74323500
 C                 -5.04639100    3.73542700   -2.25709300
 C                 -6.06164900    2.77993800   -2.20965100
 C                 -5.81830500    1.53236600   -1.63952400
 N                 -3.02328300   -0.15721100    0.63057200
 H                 -0.48743100   -2.55967000   -2.55138100
 H                 -1.88370300   -3.55789500   -4.33507900
 H                 -4.34366900   -3.17381900   -4.36699500
 H                 -5.40467900   -1.75911900   -2.59339900
 H                 -1.39380100   -0.55632200   -1.32478700
 H                 -2.52565200    1.97588300   -0.77599500
 H                 -2.99158200    4.20408300   -1.77533400
 H                 -5.24358100    4.71447700   -2.69807400
 H                 -7.04985200    3.00560000   -2.61456700
 H                 -6.60337500    0.77390600   -1.59056800
 C                 -2.46285800   -3.47771000    0.82857300
 C                 -1.05851000   -3.63429900    0.51189200
 C                 -2.54605000   -2.72321000    2.04371200
 C                 -0.30524500   -2.92881300    1.48548200
 C                 -1.21864400   -2.34868500    2.43775700
 C                  0.08664800    0.46588400   -0.39445700
 O                 -0.62283900    0.50322200   -1.43679900
 O                 -0.13342000   -0.33267300    0.55864200
 C                 -3.79333800   -2.37364000    2.76226400
 H                 -3.68859700   -1.45541000    3.35501900
 H                 -4.64161300   -2.24894200    2.07679300
 H                 -4.05194600   -3.18357200    3.46261700
 C                 -3.59588000   -4.11159300    0.10867700
 H                 -3.36190600   -4.28106200   -0.95138300
 H                 -3.82947200   -5.09434000    0.54822600
 H                 -4.51074200   -3.50480100    0.15862600
 C                 -0.45860600   -4.49402700   -0.53744400
 H                  0.43710300   -4.03777300   -0.98327500
 H                 -0.12868200   -5.43952300   -0.07636600
 H                 -1.16082900   -4.75443300   -1.33717300
 C                  1.17162200   -2.80842000    1.49808700
 H                  1.52379800   -2.09426700    2.25132100
 H                  1.63107500   -3.78509000    1.71970900
 H                  1.56297300   -2.48662700    0.52123000
 C                 -0.80967000   -1.65144000    3.68180800
 H                  0.00639000   -0.93706100    3.50469800
 H                 -1.63704000   -1.11146300    4.15582300
 H                 -0.43475300   -2.38649000    4.41206700
 Co                -1.62077900   -1.62736700    0.54952700
 C                  1.28215900    1.42792500   -0.31975800
 C                  2.08984700    1.16925500    0.98252900
 H                  1.60324600    1.67610000    1.82829000
 H                  2.03066300    0.09424900    1.20193500
 C                  2.15392300    1.11942400   -1.56299600
 C                  3.53098700    1.57226400    0.88330300
 C                  4.41043000    0.78030300    0.11720100
 C                  4.01059000    2.73246200    1.49337500
 C                  5.74554800    1.19301200   -0.09393900
 C                  5.34111600    3.10054400    1.34587900
 H                  3.33045400    3.35125700    2.08609800
 C                  6.21800000    2.35519800    0.54971800
 C                  6.62919000    0.47169000   -1.08495400
 H                  5.71205800    4.00410700    1.83816800
 C                  7.65156900    2.80441700    0.41845000
 C                  8.11113900    0.73850100   -0.89236200
 H                  6.42796400   -0.60846900   -1.09074800
 C                  8.37169400    2.22936600   -0.78743700
 H                  7.69435300    3.90456000    0.41752600
 H                  8.46303700    0.23726000    0.02766700
 H                  8.01672500    2.72465200   -1.70804500
 C                  3.85119700   -0.43062900   -0.55175300
 C                  4.31321000   -1.73773000   -0.27278400
 C                  2.78392700   -0.23680500   -1.45032900
 C                  5.28779800   -1.97740500    0.85521300
 C                  3.78387900   -2.83091400   -0.98876400
 C                  2.26499500   -1.33052500   -2.14982500
 C                  6.01570100   -3.30560900    0.76088500
 H                  4.71343000   -1.94410800    1.80222600
 C                  4.28027900   -4.23819900   -0.76722800
 C                  2.78344800   -2.60324100   -1.94305800
 H                  1.46086500   -1.16578500   -2.87436100
 C                  5.02712400   -4.43533400    0.54034400
 H                  6.73514000   -3.27621300   -0.07701000
 H                  3.43713100   -4.94474100   -0.85042300
 H                  2.39873800   -3.45129300   -2.52040000
 H                  5.52831800   -5.41420600    0.54634100
 H                  4.94758300   -4.50400000   -1.60772900
 H                  4.31375000   -4.45756200    1.38381000
 H                  6.61475400   -3.47429600    1.66741700
 H                  5.99779600   -1.14433100    0.94879400
 H                  6.33136200    0.80340000   -2.09814600
 H                  8.68397200    0.29137800   -1.71807000
 H                  9.44847400    2.44382200   -0.72484600
 H                  8.18959400    2.50380200    1.33672800
 H                  1.52827000    1.18408400   -2.46315200
 H                  2.92516200    1.90122700   -1.63791700
 C                  0.67966500    2.83159500   -0.37288900
 C                  0.82922300    3.68653900   -1.47044300
 C                 -0.14372200    3.25640100    0.68030800
 C                  0.17741200    4.91789300   -1.52107600
 H                  1.45597300    3.40128600   -2.31608900
 C                 -0.81574800    4.47353600    0.64379100
 H                 -0.28761200    2.61076000    1.54941200
 C                 -0.64569000    5.29241000   -0.46730000
 H                  0.29377300    5.58785800   -2.37436200
 H                 -1.46959400    4.79189900    1.45807400
 N                 -5.60527000   -1.09889000   -0.09558200
 H                 -6.22825700   -0.52553600    0.47779700
 C                 -3.22523200    0.71635400    1.72490900
 C                 -4.46111300    1.30550700    2.05895700
 C                 -2.12057600    1.02342600    2.53592300
 C                 -4.57242900    2.17058000    3.14512200
 H                 -5.35976600    1.10698400    1.47358100
 C                 -2.24358600    1.87642800    3.62758900
 H                 -1.15496300    0.58841900    2.28583700
 C                 -3.46909200    2.46195100    3.94299800
 H                 -5.54521200    2.61259600    3.37051100
 H                 -1.36050300    2.09064700    4.23603600
 H                 -3.56395400    3.13251200    4.79848100
 F                 -1.30922700    6.44905100   -0.53377000
124
r2_NPh_2
 C                  3.16476900    0.71392200   -3.00365300
 C                  3.99513800    0.19022900   -3.99112200
 C                  4.68500400   -1.00427000   -3.76890400
 C                  4.51476900   -1.69691100   -2.56999000
 C                  3.66026300   -1.15096200   -1.61896300
 C                  2.97628200    0.06730500   -1.76768000
 S                  3.36874700   -2.08479700   -0.14282200
 C                  2.19576300   -3.37135600   -0.61912900
 C                  0.85030300   -3.05588400   -0.80580900
 C                 -0.00727400   -4.05679500   -1.25730000
 C                  0.47612300   -5.34266300   -1.50026800
 C                  1.82476900   -5.64128300   -1.29804700
 C                  2.70089500   -4.65029000   -0.86143300
 N                  2.52383200   -0.98227300    0.71411900
 H                  2.62169400    1.64469900   -3.19732500
 H                  4.10883900    0.71302600   -4.94337700
 H                  5.34838000   -1.40749200   -4.53637300
 H                  5.04176800   -2.63259700   -2.37061700
 H                  1.70419800    0.12517500   -1.46403500
 H                  0.47311000   -2.05138200   -0.60554600
 H                 -1.06251600   -3.82078000   -1.41179700
 H                 -0.20453000   -6.12094700   -1.85261000
 H                  2.20040900   -6.64829800   -1.48874300
 H                  3.76317400   -4.86200700   -0.71772600
 C                  4.92227800    1.27753500    0.34144200
 C                  4.33685500    2.38793700   -0.36709200
 C                  4.32289800    1.23623200    1.64935900
 C                  3.31529900    2.94522800    0.44539700
 C                  3.31842000    2.24798700    1.71362500
 C                  0.11283700    0.96383000   -0.52583500
 O                  0.39805600    0.17847000   -1.47112100
 O                  0.97804000    1.40244500    0.28409800
 C                  4.71142900    0.29134000    2.72244900
 H                  3.93744900    0.17787600    3.49097700
 H                  4.94891500   -0.70299700    2.32033000
 H                  5.62127600    0.66175100    3.22100100
 C                  6.08215600    0.47153900   -0.11611400
 H                  6.03828400   -0.56638100    0.23984600
 H                  6.15335100    0.44340300   -1.21140300
 H                  7.02224100    0.90942400    0.25655100
 C                  4.80387700    2.93762100   -1.66173700
 H                  3.99520700    3.37785500   -2.25744700
 H                  5.51817200    3.75122500   -1.45548000
 H                  5.32978300    2.19907000   -2.27636100
 C                  2.41831400    4.07333900    0.10450300
 H                  2.78869800    5.01081900    0.54925400
 H                  2.34443700    4.23312600   -0.97863600
 H                  1.40241700    3.90810900    0.48951700
 C                  2.47748200    2.64565200    2.86864800
 H                  2.80000900    3.63240600    3.23682000
 H                  1.42029900    2.74962700    2.58013600
 H                  2.54439900    1.94179800    3.70597300
 Co                 2.89929100    0.94230000    0.16649100
 C                 -1.33328100    1.44823200   -0.34890900
 C                 -2.19124300    0.99831400   -1.55797500
 H                 -1.88427300    1.54122800   -2.46140200
 H                 -1.96386800   -0.05853000   -1.75667900
 C                 -1.90245500    0.81737300    0.95660100
 C                 -3.65596100    1.18074700   -1.29547400
 C                 -4.31681900    0.27212900   -0.44637200
 C                 -4.35805000    2.27328200   -1.80928100
 C                 -5.65226000    0.50939200   -0.04637600
 C                 -5.69297700    2.46279600   -1.48052800
 H                 -3.84835800    2.98067100   -2.47019800
 C                 -6.35103300    1.60565800   -0.59047300
 C                 -6.29538600   -0.32885400    1.03398500
 H                 -6.24036700    3.31191900   -1.89981100
 C                 -7.79965200    1.86374400   -0.25983100
 C                 -7.81173900   -0.26137100    1.03878100
 H                 -5.95271900   -1.37166200    0.99058400
 C                 -8.27676200    1.18249600    1.00984200
 H                 -7.98099400    2.94900500   -0.21838100
 H                 -8.21054900   -0.79521600    0.15696000
 H                 -7.87429300    1.70958700    1.89256600
 C                 -3.53315900   -0.88321200    0.07465600
 C                 -3.90168800   -2.22132400   -0.19823800
 C                 -2.35933100   -0.60671800    0.80517200
 C                 -5.00506500   -2.52473500   -1.18482500
 C                 -3.16657100   -3.27614100    0.38023300
 C                 -1.63535300   -1.66560500    1.35821600
 C                 -5.55984200   -3.93330500   -1.07552000
 H                 -4.58842700   -2.37699400   -2.19981300
 C                 -3.55964900   -4.71824000    0.17770300
 C                 -2.05414000   -2.97628700    1.17440200
 H                 -0.73927700   -1.45781100    1.94609400
 C                 -4.43340500   -4.94948600   -1.04185300
 H                 -6.16287100   -4.02574400   -0.15423200
 H                 -2.65452700   -5.34746300    0.14653600
 H                 -1.48378600   -3.79400800    1.62786600
 H                 -4.82171900   -5.97857100   -1.04335700
 H                 -4.10239600   -5.05888100    1.07888000
 H                 -3.82964000   -4.85186400   -1.96279300
 H                 -6.24981100   -4.13179900   -1.90853400
 H                 -5.81199900   -1.78233000   -1.12215900
 H                 -5.91551200    0.03605700    2.00767600
 H                 -8.20961200   -0.78990200    1.91760900
 H                 -9.37143600    1.25221300    1.08967800
 H                 -8.41169400    1.51020200   -1.11041700
 H                 -1.15456800    0.90261000    1.76048600
 H                 -2.76223600    1.43689100    1.25645500
 C                 -1.25252100    2.97379800   -0.25044300
 C                 -0.91700900    3.72165900   -1.38967800
 C                 -1.43619800    3.67048800    0.95028400
 C                 -0.78994600    5.10667100   -1.34810500
 H                 -0.74322500    3.21418700   -2.34292500
 C                 -1.31074500    5.05787700    1.01497100
 H                 -1.68460900    3.13531900    1.86803800
 C                 -0.99343000    5.76276200   -0.13887500
 H                 -0.54140700    5.68654900   -2.23852700
 H                 -1.46707200    5.60082800    1.94844900
 N                  4.74881800   -2.66489300    0.24741700
 H                  4.65825000   -3.36835400    0.98426300
 C                  2.04763000   -1.37728600    1.98480600
 C                  2.19906700   -2.66571400    2.53292300
 C                  1.36933000   -0.41840100    2.75531600
 C                  1.68876700   -2.96806200    3.79498300
 H                  2.70519400   -3.46211900    1.98467900
 C                  0.87972900   -0.72325000    4.01959400
 H                  1.20317600    0.56605600    2.32551700
 C                  1.03369200   -2.00241400    4.55416500
 H                  1.81932100   -3.97859800    4.18805600
 H                  0.35420700    0.04968600    4.58694000
 H                  0.64544200   -2.24434000    5.54460000
 F                 -0.87434300    7.08937800   -0.08640500
124
r2_NPh_3
 C                 -3.20882500    2.86320700    0.40151100
 C                 -4.26810800    3.49632900    1.04758700
 C                 -5.26183700    2.74115800    1.67913000
 C                 -5.19012700    1.34793600    1.68622800
 C                 -4.11114200    0.75466200    1.04089400
 C                 -3.10417500    1.45975300    0.36852500
 S                 -3.97902800   -1.01563800    1.05643600
 C                 -3.40362600   -1.54208500    2.68200900
 C                 -2.05680500   -1.41327200    3.02901100
 C                 -1.66147100   -1.81552500    4.30169100
 C                 -2.59529900   -2.33213900    5.20174400
 C                 -3.93722500   -2.44571300    4.83961000
 C                 -4.35301600   -2.04700800    3.57084800
 N                 -2.67237500   -1.18971200    0.08928800
 H                 -2.42191800    3.46577200   -0.06560700
 H                 -4.32223000    4.58711900    1.06926100
 H                 -6.09549200    3.24026500    2.17690800
 H                 -5.96017200    0.73929700    2.16478600
 H                 -1.89634800    1.04402800    0.65507500
 H                 -1.33501000   -1.00251400    2.32077900
 H                 -0.61279500   -1.72556400    4.59111500
 H                 -2.27394000   -2.64668900    6.19664600
 H                 -4.66676400   -2.84436900    5.54687700
 H                 -5.40256300   -2.11899900    3.27652000
 C                 -4.23422800    0.64424500   -2.32417400
 C                 -3.18453200    1.53914000   -2.76814100
 C                 -3.79962000   -0.69063600   -2.57772200
 C                 -2.12053900    0.74280100   -3.27685800
 C                 -2.45948900   -0.64375600   -3.09979500
 C                 -0.02448800    0.92744000    0.01152600
 O                 -0.69052600    0.90847200    1.08797200
 O                 -0.53726300    0.63180300   -1.10254000
 C                 -4.58187900   -1.92992200   -2.37183100
 H                 -3.97699400   -2.73509900   -1.93140200
 H                 -5.46160100   -1.77003000   -1.73961200
 H                 -4.92696500   -2.29966600   -3.35039700
 C                 -5.56519000    1.05033900   -1.80888500
 H                 -5.99449900    0.29420200   -1.13749900
 H                 -5.51990100    2.00239300   -1.26209800
 H                 -6.27041100    1.19197900   -2.64311800
 C                 -3.24639200    3.02140500   -2.82569700
 H                 -2.28923700    3.48850900   -2.55448600
 H                 -3.47647100    3.35010600   -3.85172300
 H                 -4.02476100    3.43343900   -2.17263200
 C                 -0.86091300    1.26558800   -3.84969400
 H                 -1.02273400    1.54259000   -4.90346400
 H                 -0.51276600    2.16524600   -3.32574800
 H                 -0.05533800    0.52309700   -3.82386900
 C                 -1.63228000   -1.81215900   -3.49340100
 H                 -1.97188900   -2.73683000   -3.00893400
 H                 -1.67616400   -1.97701100   -4.58183100
 H                 -0.57560000   -1.67380300   -3.22680800
 Co                -2.48498900    0.28478400   -1.28637000
 C                  1.41837400    1.42634500    0.09100700
 C                  2.07501500    0.73788000    1.32106400
 H                  1.60996500    1.10184500    2.24498100
 H                  1.83077000   -0.33655400    1.26851200
 C                  2.22093000    1.10803300   -1.18920600
 C                  3.56044700    0.92654100    1.35320600
 C                  4.36994100    0.20059000    0.45829000
 C                  4.14769200    1.86241400    2.20760700
 C                  5.75373800    0.47924300    0.36305300
 C                  5.51772500    2.07824000    2.17015300
 H                  3.52033000    2.42554200    2.90478100
 C                  6.33250100    1.41207300    1.24733700
 C                  6.58968400   -0.12135900   -0.74348900
 H                  5.97276300    2.80151900    2.85286100
 C                  7.81391800    1.69406800    1.24297700
 C                  8.08221400   -0.09429400   -0.46785700
 H                  6.25969600   -1.13948400   -0.99003500
 C                  8.51686500    1.29519000   -0.04134900
 H                  7.98754500    2.75608700    1.47583400
 H                  8.32601500   -0.81854000    0.33068400
 H                  8.27050600    2.01340400   -0.84283200
 C                  3.70738500   -0.78507300   -0.44257800
 C                  4.04386100   -2.15969200   -0.43306200
 C                  2.68804100   -0.31412100   -1.29327100
 C                  4.94083000   -2.71799700    0.64677900
 C                  3.46031700   -3.02457700   -1.38046000
 C                  2.11670900   -1.18870800   -2.22005400
 C                  5.53001800   -4.07756700    0.31803700
 H                  4.33206400   -2.80017000    1.56775100
 C                  3.83175800   -4.48465600   -1.45300300
 C                  2.52273600   -2.51338200   -2.28626600
 H                  1.35016800   -0.80880800   -2.90110000
 C                  4.44885500   -5.02148700   -0.17463100
 H                  6.30470900   -3.96911900   -0.46240500
 H                  2.95014700   -5.07700600   -1.74860300
 H                  2.07822200   -3.18525500   -3.02788100
 H                  4.84488300   -6.03427300   -0.33870300
 H                  4.54832000   -4.61928700   -2.28432300
 H                  3.67091600   -5.12139000    0.60404500
 H                  6.04524600   -4.48720100    1.19900500
 H                  5.73124200   -2.00440800    0.91662400
 H                  6.38287000    0.45621800   -1.66494700
 H                  8.63508900   -0.42858500   -1.35807700
 H                  9.60739300    1.35096800    0.08945900
 H                  8.26799800    1.14409800    2.08823100
 H                  1.61782300    1.36424500   -2.07036800
 H                  3.09468000    1.77889700   -1.19232400
 C                  1.24611900    2.94348300    0.27023500
 C                  1.43166400    3.83386300   -0.79793700
 C                  0.80707700    3.47887300    1.49182900
 C                  1.20670500    5.20213100   -0.65645900
 H                  1.76921300    3.47131400   -1.76986000
 C                  0.58189700    4.84175500    1.65353700
 H                  0.61746800    2.81935400    2.33989700
 C                  0.78545700    5.69248000    0.57250000
 H                  1.36511200    5.89389300   -1.48513000
 H                  0.25193100    5.25572500    2.60758100
 N                 -5.43910300   -1.46678100    0.79414300
 H                 -5.54576000   -2.47290700    0.94653300
 C                 -2.06357200   -2.46346600    0.02740700
 C                 -2.76071900   -3.66550500    0.25028700
 C                 -0.68671500   -2.53557700   -0.24647400
 C                 -2.09700900   -4.89086000    0.23663200
 H                 -3.83679500   -3.65112700    0.43512500
 C                 -0.03430500   -3.76365700   -0.26476000
 H                 -0.12632600   -1.62251900   -0.45170100
 C                 -0.72951000   -4.94846600   -0.01757300
 H                 -2.66266100   -5.80668000    0.42099900
 H                  1.03904000   -3.78374000   -0.46573400
 H                 -0.20871200   -5.90780300   -0.02635400
 F                  0.56776500    6.99902900    0.71827700



