44
Catalyst 1
 Si                 0.00001300    0.59792100    0.77360700
 Rh                -0.00005600   -1.54464400    0.14236100
 P                  2.22929500   -1.25142200   -0.13610700
 C                  2.62166400    0.54382600   -0.26278300
 C                  1.59426900    1.43026900    0.12137200
 C                  1.85646900    2.80806200    0.06550100
 H                  1.09378400    3.52020900    0.37123200
 C                  3.08794700    3.29325900   -0.37952700
 H                  3.26535300    4.36525600   -0.42900200
 C                  4.09511000    2.40155100   -0.75789800
 H                  5.05596200    2.77599400   -1.10269300
 C                  3.86468300    1.02730400   -0.68964800
 H                  4.65670900    0.33891000   -0.97555600
 C                  3.47833000   -1.83553800    1.09924400
 H                  3.40809800   -2.92438700    1.18978200
 H                  3.24794200   -1.38919800    2.07059100
 H                  4.49823100   -1.56184800    0.80725800
 C                  2.92228700   -1.96870000   -1.69196200
 H                  3.98532400   -1.73435500   -1.81279100
 H                  2.80125900   -3.05626800   -1.66040900
 H                  2.36301200   -1.57760300   -2.54571700
 P                 -2.22942500   -1.25129700   -0.13585500
 C                 -2.62163600    0.54396900   -0.26273700
 C                 -1.59408800    1.43037200    0.12110400
 C                 -1.85608300    2.80818800    0.06482400
 H                 -1.09324200    3.52031800    0.37020400
 C                 -3.08753600    3.29343000   -0.38022100
 H                 -3.26478400    4.36543900   -0.43001300
 C                 -4.09488100    2.40176000   -0.75819700
 H                 -5.05572100    2.77624500   -1.10298100
 C                 -3.86463700    1.02750100   -0.68959500
 H                 -4.65678000    0.33913500   -0.97524800
 C                 -3.47841000   -1.83521400    1.09963200
 H                 -3.40821500   -2.92405500    1.19029100
 H                 -4.49832000   -1.56152000    0.80768000
 H                 -3.24794500   -1.38877700    2.07091600
 C                 -2.92256800   -1.96865600   -1.69161100
 H                 -3.98560500   -1.73428000   -1.81236500
 H                 -2.80156900   -3.05622500   -1.66001500
 H                 -2.36334700   -1.57761300   -2.54542700
 C                 -0.00014600    0.94753300    2.64842400
 H                 -0.88928700    0.51923700    3.12498400
 H                 -0.00034000    2.03121600    2.83135400
 H                  0.88909900    0.51953200    3.12505700
46
Complex 2, Rh-H2 
 Si                 0.64316200    0.75841300    0.00000000
 Rh                -1.58323100    0.16007900    0.00000000
 P                 -1.19893100   -0.14046000    2.21638700
 C                  0.59492100   -0.26099200    2.61780500
 C                  1.48403900    0.11264600    1.59077800
 C                  2.86129600    0.05900500    1.85847000
 H                  3.57601200    0.35705600    1.09516100
 C                  3.34146300   -0.37189500    3.09629800
 H                  4.41268800   -0.41945600    3.27877000
 C                  2.44563100   -0.73744100    4.10519100
 H                  2.81651500   -1.07028900    5.07157700
 C                  1.07275400   -0.67227600    3.86902100
 H                  0.38195400   -0.94835600    4.66238600
 C                 -1.79937400    1.08270000    3.46462700
 H                 -2.88862400    1.15979100    3.39062600
 H                 -1.36345600    2.06000600    3.23975700
 H                 -1.52352400    0.78882200    4.48310300
 C                 -1.90080300   -1.70911600    2.88725300
 H                 -1.63221700   -1.85796000    3.93834600
 H                 -2.99063500   -1.67005900    2.79775900
 H                 -1.52956000   -2.54873500    2.29421100
 P                 -1.19893100   -0.14046000   -2.21638700
 C                  0.59492100   -0.26099200   -2.61780500
 C                  1.48403900    0.11264600   -1.59077800
 C                  2.86129600    0.05900500   -1.85847000
 H                  3.57601200    0.35705600   -1.09516100
 C                  3.34146300   -0.37189500   -3.09629800
 H                  4.41268800   -0.41945600   -3.27877000
 C                  2.44563100   -0.73744100   -4.10519100
 H                  2.81651500   -1.07028900   -5.07157700
 C                  1.07275400   -0.67227600   -3.86902100
 H                  0.38195400   -0.94835600   -4.66238600
 C                 -1.79937400    1.08270000   -3.46462700
 H                 -2.88862400    1.15979100   -3.39062600
 H                 -1.52352400    0.78882200   -4.48310300
 H                 -1.36345600    2.06000600   -3.23975700
 C                 -1.90080300   -1.70911600   -2.88725300
 H                 -1.63221700   -1.85796000   -3.93834600
 H                 -2.99063500   -1.67005900   -2.79775900
 H                 -1.52956000   -2.54873500   -2.29421100
 C                  0.99470400    2.63453900    0.00000000
 H                  0.56220400    3.10928100   -0.88834800
 H                  2.07647200    2.82576500    0.00000000
 H                  0.56220400    3.10928100    0.88834800
 H                 -3.33873500   -0.09615500    0.41440700
 H                 -3.33873500   -0.09615500   -0.41440700
46
TS3 (H2-splitting)
 Rh                -0.00023300   -1.59485500    0.03384900
 Si                 0.00008100    0.67786800    0.78832000
 C                  1.60105000    1.47390700    0.10670600
 C                  2.62440600    0.57418400   -0.26124000
 P                  2.24578400   -1.22594900   -0.09951100
 C                  3.30669400   -1.73501800    1.32248600
 H                  3.24930300   -2.82138900    1.44130400
 H                  2.93469400   -1.25949200    2.23396800
 H                  4.34906000   -1.44000300    1.16178000
 C                  3.12494800   -1.99624600   -1.51946200
 H                  4.19694900   -1.77594100   -1.52152300
 H                  2.97874000   -3.07847300   -1.45881200
 H                  2.67586900   -1.63506700   -2.44843400
 C                  3.87140500    1.04615400   -0.69251800
 C                  4.11005100    2.41735000   -0.78266000
 C                  3.10700700    3.32113200   -0.42308500
 C                  1.87302300    2.84903500    0.02714100
 H                  1.11251000    3.56940100    0.31965800
 H                  3.28985400    4.39116300   -0.49103200
 H                  5.07419400    2.77967800   -1.13096400
 H                  4.66081700    0.35049400   -0.96598400
 C                 -1.60043800    1.47424500    0.10598900
 C                 -2.62427400    0.57471700   -0.26112700
 P                 -2.24625700   -1.22547600   -0.09871800
 C                 -3.30705500   -1.73368400    1.32367100
 H                 -3.24968900   -2.81998600    1.44313100
 H                 -4.34942700   -1.43873800    1.16286200
 H                 -2.93499900   -1.25761800    2.23484800
 C                 -3.12600400   -1.99604000   -1.51816400
 H                 -4.19790600   -1.77525500   -1.52016300
 H                 -2.98028100   -3.07830600   -1.45699600
 H                 -2.67689800   -1.63552800   -2.44738000
 C                 -3.87115100    1.04694100   -0.69247000
 C                 -4.10916800    2.41818200   -0.78363600
 C                 -3.10556100    3.32176300   -0.42514400
 C                 -1.87170600    2.84943800    0.02520500
 H                 -1.11069800    3.56968500    0.31671600
 H                 -3.28786100    4.39182700   -0.49403000
 H                 -5.07322500    2.78069300   -1.13198500
 H                 -4.66092800    0.35144000   -0.96527800
 C                 -0.00020200    1.13153500    2.64494500
 H                 -0.88835500    0.72716000    3.14477800
 H                 -0.00027700    2.22100700    2.78300300
 H                  0.88791800    0.72726100    3.14492200
 H                 -0.00049500   -1.91495300   -1.46532400
 H                 -0.00056100   -3.10492200   -0.65512900
46
Complex 4, cis-Rh-H-H
 Rh                -1.57646600    0.03246800    0.00000000
 Si                 0.67494700    0.78076800    0.00000000
 C                  1.46929100    0.10217400    1.60413300
 C                  0.56584500   -0.25815000    2.62806700
 P                 -1.23596600   -0.10422900    2.24945800
 C                 -1.76078200    1.32272500    3.29244500
 H                 -2.84758700    1.43323300    3.22867400
 H                 -1.28769900    2.23435300    2.91781100
 H                 -1.47062700    1.17005600    4.33723000
 C                 -2.00070600   -1.52605900    3.12584800
 H                 -1.77276800   -1.53257600    4.19625800
 H                 -3.08313200   -1.46371200    2.98428000
 H                 -1.64359500   -2.45312900    2.66967800
 C                  1.03444700   -0.67900700    3.88026200
 C                  2.40469400   -0.76594000    4.12446800
 C                  3.31174800   -0.41625600    3.12083900
 C                  2.84336700    0.02231500    1.88144600
 H                  3.56600700    0.30732700    1.12007700
 H                  4.38117300   -0.48218400    3.30793200
 H                  2.76367800   -1.10459100    5.09325500
 H                  0.33694600   -0.94673600    4.66998300
 C                  1.46929100    0.10217400   -1.60413300
 C                  0.56584500   -0.25815000   -2.62806700
 P                 -1.23596600   -0.10422900   -2.24945800
 C                 -1.76078200    1.32272500   -3.29244500
 H                 -2.84758700    1.43323300   -3.22867400
 H                 -1.47062700    1.17005600   -4.33723000
 H                 -1.28769900    2.23435300   -2.91781100
 C                 -2.00070600   -1.52605900   -3.12584800
 H                 -1.77276800   -1.53257600   -4.19625800
 H                 -3.08313200   -1.46371200   -2.98428000
 H                 -1.64359500   -2.45312900   -2.66967800
 C                  1.03444700   -0.67900700   -3.88026200
 C                  2.40469400   -0.76594000   -4.12446800
 C                  3.31174800   -0.41625600   -3.12083900
 C                  2.84336700    0.02231500   -1.88144600
 H                  3.56600700    0.30732700   -1.12007700
 H                  4.38117300   -0.48218400   -3.30793200
 H                  2.76367800   -1.10459100   -5.09325500
 H                  0.33694600   -0.94673600   -4.66998300
 C                  1.12916000    2.63805000    0.00000000
 H                  0.72437100    3.13763300   -0.88826900
 H                  2.21852000    2.77790900    0.00000000
 H                  0.72437100    3.13763300    0.88826900
 H                 -1.07192000   -1.39057300    0.00000000
 H                 -3.09924300   -0.70152500    0.00000000
46
TS5 (cis-trans isomerization)
 Rh                -0.00302800   -1.53632400    0.02233900
 Si                 0.00036300    0.68931300    0.71039700
 C                  1.62728200    1.47488200    0.09607900
 C                  2.65028000    0.55920300   -0.24134600
 P                  2.25373300   -1.24581200   -0.12323600
 C                  3.29935100   -1.80556400    1.28571500
 H                  3.23012900   -2.89407500    1.36948800
 H                  2.92875400   -1.35423100    2.20991900
 H                  4.34431600   -1.51404500    1.13718900
 C                  3.10555700   -1.99041700   -1.56923200
 H                  4.17625700   -1.76404200   -1.58341200
 H                  2.96130600   -3.07330500   -1.52156000
 H                  2.63982700   -1.61618300   -2.48453800
 C                  3.92013300    1.01841500   -0.61588700
 C                  4.18311500    2.38656400   -0.68232200
 C                  3.18091900    3.30293100   -0.35454500
 C                  1.92286600    2.84594900    0.04114900
 H                  1.16210100    3.57461300    0.31261600
 H                  3.38309100    4.37039100   -0.40357700
 H                  5.16601000    2.73644100   -0.98808200
 H                  4.70999500    0.31434000   -0.86591000
 C                 -1.61698000    1.48105800    0.07770600
 C                 -2.64814400    0.56738600   -0.24058200
 P                 -2.26084700   -1.23833400   -0.10277200
 C                 -3.29507300   -1.77569700    1.32338800
 H                 -3.22855000   -2.86318200    1.42176300
 H                 -4.34042100   -1.48310300    1.17960600
 H                 -2.91537600   -1.31253000    2.23805500
 C                 -3.13177300   -1.99544700   -1.53086000
 H                 -4.20198500   -1.76651500   -1.53488300
 H                 -2.98975900   -3.07815000   -1.47351000
 H                 -2.67572300   -1.63198100   -2.45532800
 C                 -3.91582700    1.02961600   -0.61847600
 C                 -4.16773900    2.39844500   -0.71079200
 C                 -3.15570600    3.31253400   -0.40819800
 C                 -1.90008600    2.85307800   -0.00738800
 H                 -1.13066800    3.58075600    0.24108000
 H                 -3.34822500    4.38045300   -0.48070500
 H                 -5.14906200    2.75042700   -1.01917500
 H                 -4.71223000    0.32743200   -0.85255400
 C                 -0.01145700    0.97955600    2.59573600
 H                 -0.90443800    0.53943500    3.05372800
 H                 -0.01053200    2.05548300    2.81633700
 H                  0.87306100    0.53527300    3.06599700
 H                 -0.00657700   -0.68472100   -1.23302900
 H                 -0.00370900   -3.23752100   -0.35105600
46
Complex 6, trans-Rh-H-H
 Rh                 0.00047700   -1.49122800    0.00834500
 Si                -0.00008100    0.63835100    0.73284300
 C                  1.60944600    1.43867100    0.09962700
 C                  2.64581900    0.54780600   -0.25009800
 P                  2.26610900   -1.24628300   -0.11827000
 C                  3.35487000   -1.79110600    1.26216000
 H                  3.26510800   -2.87597400    1.37507400
 H                  3.01085200   -1.31614100    2.18447200
 H                  4.40174400   -1.52559900    1.08114200
 C                  3.08694000   -2.01221100   -1.57524600
 H                  4.16670600   -1.83181000   -1.57661400
 H                  2.90966800   -3.09185000   -1.54816100
 H                  2.64094500   -1.60365900   -2.48478200
 C                  3.89983700    1.02895800   -0.64429800
 C                  4.13243800    2.40288600   -0.71249000
 C                  3.11650200    3.29714400   -0.36717200
 C                  1.87248900    2.81541700    0.04536900
 H                  1.10120400    3.52914900    0.32451900
 H                  3.29540300    4.36859500   -0.41741900
 H                  5.10276600    2.77456700   -1.03219900
 H                  4.69819600    0.33880900   -0.90615500
 C                 -1.61080200    1.43780200    0.10181900
 C                 -2.64605100    0.54666200   -0.25041800
 P                 -2.26509200   -1.24731700   -0.12087500
 C                 -3.35494800   -1.79467900    1.25771300
 H                 -3.26413900   -2.87956600    1.36961000
 H                 -4.40190400   -1.53011900    1.07577400
 H                 -3.01249700   -1.32030500    2.18091800
 C                 -3.08391700   -2.01190900   -1.57967600
 H                 -4.16372700   -1.83176900   -1.58218600
 H                 -2.90643000   -3.09154000   -1.55350100
 H                 -2.63689500   -1.60232400   -2.48824200
 C                 -3.90036700    1.02742800   -0.64418500
 C                 -4.13446700    2.40125200   -0.70901500
 C                 -3.11986200    3.29578500   -0.36046900
 C                 -1.87552700    2.81439100    0.05144200
 H                 -1.10541700    3.52822000    0.33359700
 H                 -3.30008000    4.36715100   -0.40768800
 H                 -5.10501800    2.77265800   -1.02836600
 H                 -4.69785100    0.33706100   -0.90811400
 C                  0.00109800    0.91480300    2.60744600
 H                 -0.88625200    0.46370200    3.06403300
 H                  0.00059800    1.98996900    2.83266600
 H                  0.88953600    0.46480700    3.06299300
 H                  0.00120700   -0.88536200   -1.53708300
 H                 -0.00029000   -2.13095000    1.54246800
46
TS7 (trans to Y-type)
 Rh                -0.00003800   -1.48860200    0.05039500
 Si                 0.00000700    0.63792600    0.83048200
 C                  1.60032000    1.41137700    0.12509800
 C                  2.62062000    0.52992500   -0.28973100
 P                  2.26520900   -1.26551600   -0.13585700
 C                  3.33646200   -1.77305000    1.27564700
 H                  3.25785000   -2.85652100    1.41134100
 H                  2.97585800   -1.28079100    2.18256600
 H                  4.38341300   -1.50307500    1.10158500
 C                  3.13023800   -2.04621100   -1.55652700
 H                  4.21063700   -1.87093400   -1.53213100
 H                  2.94472700   -3.12395900   -1.52000500
 H                  2.70777100   -1.65144400   -2.48326500
 C                  3.84588200    1.02151300   -0.75645700
 C                  4.06728100    2.39671500   -0.82916400
 C                  3.06925000    3.28261700   -0.41667600
 C                  1.85500200    2.79027100    0.06507300
 H                  1.09871800    3.49855500    0.39433800
 H                  3.23866400    4.35552800   -0.46936500
 H                  5.01485600    2.77581000   -1.20371700
 H                  4.63049200    0.33764300   -1.06995900
 C                 -1.60019800    1.41143600    0.12490400
 C                 -2.62058300    0.53002000   -0.28979400
 P                 -2.26531800   -1.26542600   -0.13565700
 C                 -3.33649400   -1.77259300    1.27604000
 H                 -3.25797500   -2.85604500    1.41193700
 H                 -4.38343500   -1.50254800    1.10201900
 H                 -2.97576300   -1.28019000    2.18282900
 C                 -3.13052100   -2.04631600   -1.55611200
 H                 -4.21090400   -1.87095500   -1.53166400
 H                 -2.94508800   -3.12407100   -1.51940100
 H                 -2.70809800   -1.65175300   -2.48295600
 C                 -3.84580000    1.02165600   -0.75658500
 C                 -4.06706600    2.39687000   -0.82949300
 C                 -3.06893900    3.28273800   -0.41715800
 C                 -1.85473600    2.79034600    0.06465400
 H                 -1.09836900    3.49860300    0.39378900
 H                 -3.23824700    4.35565800   -0.47001600
 H                 -5.01461100    2.77600300   -1.20408500
 H                 -4.63048300    0.33781800   -1.06997400
 C                 -0.00010000    1.12869700    2.66194800
 H                 -0.88847000    0.73212600    3.16646200
 H                 -0.00010700    2.22092900    2.77227100
 H                  0.88822100    0.73212400    3.16654900
 H                 -0.00014000   -1.70680500   -1.60745600
 H                  0.00006100   -1.45752500    1.68247200
46
Complex 8, Y-shaped Rh-H-H
 Rh                -0.09584900   -1.49287100    0.12869900
 Si                 0.02473600    0.68301500    0.90683500
 C                  1.71480200    1.31173900    0.29085200
 C                  2.63856500    0.39175400   -0.24653000
 P                  2.12941300   -1.37651700   -0.32684600
 C                  3.32327100   -2.19511400    0.81634300
 H                  3.16005000   -3.27693600    0.78620500
 H                  3.13589000   -1.83957900    1.83297300
 H                  4.35968400   -1.97696300    0.53773400
 C                  2.73586400   -1.94284600   -1.96612200
 H                  3.80854000   -1.76836400   -2.09652200
 H                  2.53118500   -3.01392900   -2.05259900
 H                  2.17782800   -1.41908100   -2.74598000
 C                  3.90410400    0.81994000   -0.66951400
 C                  4.26229600    2.16412800   -0.57474900
 C                  3.35982600    3.08571700   -0.03861900
 C                  2.10613600    2.65667100    0.39827100
 H                  1.42752900    3.38533100    0.83611500
 H                  3.63589400    4.13435000    0.04286300
 H                  5.24282400    2.49040700   -0.91246500
 H                  4.61843000    0.10838000   -1.07600900
 C                 -1.46684000    1.45341900   -0.01554800
 C                 -2.55620700    0.61652500   -0.34451300
 P                 -2.35904800   -1.16512000    0.06395600
 C                 -3.37514800   -1.35066200    1.59246300
 H                 -3.38678700   -2.40379700    1.89105700
 H                 -4.40197500   -1.00645400    1.42888300
 H                 -2.91755400   -0.76529600    2.39422400
 C                 -3.38610200   -2.05794600   -1.16818900
 H                 -4.44151600   -1.77236700   -1.11658600
 H                 -3.29732700   -3.12997200   -0.96853100
 H                 -2.99264400   -1.85771000   -2.16760300
 C                 -3.70373300    1.14409600   -0.94804600
 C                 -3.77449300    2.50433700   -1.25355500
 C                 -2.70216800    3.34211400   -0.94103900
 C                 -1.56755300    2.81969300   -0.31577000
 H                 -0.74681900    3.49115600   -0.07334900
 H                 -2.75016700    4.40107300   -1.18417300
 H                 -4.66112600    2.90720100   -1.73686100
 H                 -4.54309100    0.49877500   -1.19429300
 C                 -0.15031800    1.41636800    2.65421100
 H                 -1.09180000    1.09246100    3.11347400
 H                 -0.15670900    2.51277100    2.61994200
 H                  0.67493800    1.09702000    3.30135900
 H                 -0.27079400   -2.27668300   -1.30107200
 H                  0.12314000   -0.94985000    1.67775000
48
Complex 9 (Rh-H-H-H2)
 Rh                 0.00018200   -1.55396700    0.02715300
 Si                -0.00006700    0.69452600    0.80738300
 C                  1.60210000    1.48265700    0.11857600
 C                  2.61977800    0.58616400   -0.27356400
 P                  2.25172100   -1.21660500   -0.14119300
 C                  3.30952700   -1.75646900    1.26450900
 H                  3.23032800   -2.84256400    1.37165400
 H                  2.94691300   -1.28319000    2.18085700
 H                  4.35630700   -1.47949600    1.10307600
 C                  3.10061800   -1.96639700   -1.58473500
 H                  4.17033800   -1.73671000   -1.60827000
 H                  2.96364200   -3.04980700   -1.52924200
 H                  2.62411700   -1.60196600   -2.49827000
 C                  3.86388600    1.06193400   -0.70966400
 C                  4.10524800    2.43343600   -0.78181500
 C                  3.10792400    3.33405800   -0.39970300
 C                  1.87767500    2.85794800    0.05584500
 H                  1.12130800    3.57573900    0.36511300
 H                  3.29221200    4.40453200   -0.45456400
 H                  5.06685800    2.79812400   -1.13439800
 H                  4.64887200    0.36913900   -1.00200600
 C                 -1.60258300    1.48236400    0.11911500
 C                 -2.61986800    0.58573600   -0.27371500
 P                 -2.25135100   -1.21697300   -0.14180200
 C                 -3.30933800   -1.75733900    1.26357500
 H                 -3.22981900   -2.84341900    1.37063100
 H                 -4.35616800   -1.48067100    1.10194100
 H                 -2.94706900   -1.28403100    2.18004700
 C                 -3.09973100   -1.96664200   -1.58570500
 H                 -4.16946700   -1.73706300   -1.60953900
 H                 -2.96266300   -3.05004700   -1.53033000
 H                 -2.62298600   -1.60203600   -2.49904300
 C                 -3.86406300    1.06131200   -0.70978200
 C                 -4.10593600    2.43276600   -0.78109000
 C                 -3.10907700    3.33352600   -0.39808100
 C                 -1.87872700    2.85759000    0.05736800
 H                 -1.12276400    3.57546400    0.36743900
 H                 -3.29381000    4.40396200   -0.45216700
 H                 -5.06761000    2.79731500   -1.13364200
 H                 -4.64873900    0.36840800   -1.00269200
 C                  0.00020000    1.15379300    2.65778300
 H                 -0.88795000    0.74661600    3.15600800
 H                 -0.00001300    2.24266000    2.80003700
 H                  0.88869900    0.74701900    3.15570600
 H                  0.00000100   -2.04167700    1.73315200
 H                  0.00041900   -2.95553000   -0.88177500
 H                  0.00012500   -2.77771000    1.30681500
 H                  0.00032700   -0.85285500   -1.37034800
48
TS10 (H-H-H sigma-bond metathesis)
 Rh                 0.00066400   -1.55062100    0.03898700
 Si                -0.00023000    0.69640700    0.77032400
 C                  1.60324000    1.49080700    0.10340200
 C                  2.62706400    0.59409900   -0.26702100
 P                  2.25384500   -1.20467200   -0.13504300
 C                  3.33265200   -1.75372000    1.24973800
 H                  3.25142600   -2.84036600    1.35075600
 H                  2.98126800   -1.28815400    2.17411900
 H                  4.37810400   -1.47871100    1.07648300
 C                  3.07854600   -1.95584200   -1.59234600
 H                  4.15159100   -1.74198500   -1.61822100
 H                  2.92752300   -3.03823300   -1.54791300
 H                  2.60271800   -1.57407100   -2.49881000
 C                  3.87984200    1.06763000   -0.67906500
 C                  4.12254700    2.43916200   -0.74727000
 C                  3.11819300    3.34052600   -0.38537900
 C                  1.87841500    2.86603700    0.04552400
 H                  1.11645100    3.58401400    0.33990200
 H                  3.30462000    4.41077900   -0.43607200
 H                  5.09109600    2.80365500   -1.08041600
 H                  4.66975800    0.37352100   -0.95494500
 C                 -1.60511600    1.48969400    0.10576900
 C                 -2.62738900    0.59249000   -0.26764800
 P                 -2.25246800   -1.20605800   -0.13752000
 C                 -3.33188800   -1.75722800    1.24594100
 H                 -3.24977900   -2.84388900    1.34607600
 H                 -4.37746200   -1.48296900    1.07224100
 H                 -2.98147100   -1.29214500    2.17094000
 C                 -3.07528000   -1.95652000   -1.59623800
 H                 -4.14836700   -1.74299700   -1.62313800
 H                 -2.92397300   -3.03889400   -1.55241600
 H                 -2.59858900   -1.57395400   -2.50191400
 C                 -3.88042800    1.06531400   -0.67973100
 C                 -4.12507600    2.43666200   -0.74442800
 C                 -3.12260000    3.33852000   -0.37854200
 C                 -1.88250700    2.86466300    0.05211700
 H                 -1.12219800    3.58288300    0.35019200
 H                 -3.31075300    4.40862000   -0.42594000
 H                 -5.09380900    2.80064100   -1.07760300
 H                 -4.66911500    0.37081100   -0.95810400
 C                  0.00092000    1.09643500    2.62971600
 H                 -0.88649300    0.67135300    3.11290300
 H                  0.00055200    2.18062100    2.80303700
 H                  0.88927000    0.67217900    3.11187100
 H                  0.00000200   -2.17617400    1.60086500
 H                  0.00148000   -3.16183200   -0.52936000
 H                  0.00070500   -3.02533400    0.72792500
 H                  0.00131200   -0.92254400   -1.45021400
48
Complex 11 (Rh-H-H2-H)
 Rh                 0.00066800   -1.51160800    0.00374800
 Si                -0.00010200    0.68060200    0.73248200
 C                  1.60704000    1.48118700    0.08865700
 C                  2.64259500    0.58605600   -0.25103900
 P                  2.26389600   -1.20737600   -0.10125100
 C                  3.31489300   -1.73212000    1.31388200
 H                  3.22105800   -2.81505100    1.44044300
 H                  2.94739700   -1.24255100    2.21927400
 H                  4.36578500   -1.46906500    1.15461300
 C                  3.11879800   -1.98835600   -1.52717400
 H                  4.19480300   -1.78800700   -1.52222700
 H                  2.95855400   -3.06939300   -1.47447000
 H                  2.67597000   -1.61075900   -2.45167600
 C                  3.90004800    1.06063400   -0.64465400
 C                  4.13554500    2.43307700   -0.72600000
 C                  3.11994000    3.33260100   -0.39274700
 C                  1.87478500    2.85687800    0.02229200
 H                  1.10432700    3.57437900    0.29427300
 H                  3.30096800    4.40319500   -0.45377300
 H                  5.10749700    2.79955200   -1.04682000
 H                  4.69858900    0.36711500   -0.89664900
 C                 -1.60890100    1.48003900    0.09169600
 C                 -2.64296300    0.58447800   -0.25126100
 P                 -2.26256100   -1.20886600   -0.10480500
 C                 -3.31547500   -1.73726100    1.30758200
 H                 -3.22079600   -2.82033100    1.43230800
 H                 -4.36635300   -1.47495900    1.14700000
 H                 -2.95003400   -1.24900900    2.21451200
 C                 -3.11456100   -1.98783300   -1.53357600
 H                 -4.19071600   -1.78823500   -1.53000500
 H                 -2.95367200   -3.06885800   -1.48260700
 H                 -2.67048200   -1.60827300   -2.45667500
 C                 -3.90086500    1.05849400   -0.64417900
 C                 -4.13840600    2.43082600   -0.72104400
 C                 -3.12454300    3.33079400   -0.38364700
 C                 -1.87890300    2.85554800    0.03041600
 H                 -1.10996400    3.57323500    0.30621100
 H                 -3.30733900    4.40130700   -0.44066000
 H                 -5.11070700    2.79689700   -1.04126700
 H                 -4.69825000    0.36462200   -0.89884200
 C                  0.00167600    1.02893900    2.59883300
 H                 -0.88487100    0.59175600    3.07149900
 H                  0.00121000    2.10946400    2.79403000
 H                  0.88974400    0.59293500    3.06971600
 H                 -0.00049900   -1.97080000    1.59019000
 H                  0.00200300   -3.08814700   -0.94977900
 H                  0.00125600   -3.34089100   -0.16677400
 H                  0.00167400   -0.87644700   -1.52263000
61
Complex 12 (Rh-NBE)
 Rh                -0.79999200   -0.00091800   -0.17648000
 Si                 1.25415000    0.00529800    0.89840300
 C                  2.27440800   -1.55892900    0.49321900
 C                  1.59343300   -2.52358000   -0.27030300
 P                 -0.14306000   -2.09325200   -0.71151000
 C                 -1.05151500   -3.59966400   -0.14504700
 H                 -2.08956800   -3.53742900   -0.48146500
 H                 -1.03877500   -3.62956600    0.94803700
 H                 -0.60033200   -4.51711100   -0.53662800
 C                 -0.18242500   -2.32860400   -2.54090700
 H                  0.18288400   -3.32281500   -2.82058800
 H                 -1.20928300   -2.20913000   -2.89868000
 H                  0.44376800   -1.56393500   -3.00686500
 C                  2.21533900   -3.72648700   -0.63163000
 C                  3.52865500   -3.97778500   -0.23630700
 C                  4.21488900   -3.03433900    0.53529700
 C                  3.58913700   -1.84121700    0.89874800
 H                  4.13612300   -1.12758300    1.51073700
 H                  5.23591400   -3.23341000    0.85320700
 H                  4.01526900   -4.90703100   -0.52285600
 H                  1.68492900   -4.46998900   -1.22271800
 C                  2.27838400    1.55760900    0.45293900
 C                  1.57156200    2.53639400   -0.26848200
 P                 -0.18149700    2.11772300   -0.65023600
 C                 -1.06910600    3.59111900    0.02479900
 H                 -2.11890900    3.54444800   -0.27567400
 H                 -0.63147400    4.52756200   -0.33601700
 H                 -1.01598400    3.56524400    1.11680200
 C                 -0.29995800    2.43482200   -2.46433700
 H                  0.04633700    3.44316000   -2.71563000
 H                 -1.33964700    2.32371300   -2.78541600
 H                  0.31137700    1.69739700   -2.99015500
 C                  2.18410600    3.74081900   -0.64015500
 C                  3.51691200    3.97662900   -0.30507100
 C                  4.23216800    3.01574200    0.41687400
 C                  3.61404800    1.82341100    0.79618200
 H                  4.18603900    1.09539100    1.36669700
 H                  5.27031300    3.20044500    0.68400800
 H                  3.99714200    4.90576100   -0.60255400
 H                  1.63215100    4.49655000   -1.19495900
 C                  1.06939700    0.03115300    2.79622200
 H                  0.52041700    0.92254100    3.12041200
 H                  2.05576800    0.04021700    3.27935800
 H                  0.52514400   -0.85436600    3.14370900
 C                 -2.89982400   -0.71471000   -0.46365000
 H                 -3.01365800   -1.28921400   -1.37951500
 C                 -2.90845100    0.69655100   -0.44406200
 H                 -3.03096800    1.29442000   -1.34355100
 C                 -3.63070100    1.09848700    0.83857400
 H                 -3.45777600    2.11672500    1.19181800
 C                 -3.22104600   -0.04216400    1.79191700
 C                 -3.61714200   -1.16070300    0.80710300
 H                 -3.43207400   -2.18625900    1.13172300
 C                 -5.12204400   -0.81780600    0.57757800
 H                 -5.49287000   -1.22965400   -0.36650000
 H                 -5.73780400   -1.22875300    1.38599000
 C                 -5.13137300    0.74437000    0.59930900
 H                 -5.75186800    1.12536500    1.41869900
 H                 -5.50728600    1.17795400   -0.33296400
 H                 -2.14908800   -0.03892300    2.02233800
 H                 -3.80942000   -0.05834700    2.71646100
63
Complex 13 (Rh-NBE-H2)
 Rh                -0.67163600   -0.17421800   -0.53402900
 Si                 1.26809900    0.19756000    0.76170300
 C                  2.54372400   -1.19597600    0.46269600
 C                  2.04753200   -2.33012600   -0.20601800
 P                  0.25256700   -2.28444100   -0.59633800
 C                 -0.38359800   -3.59012900    0.54053200
 H                 -1.45828200   -3.72994600    0.39611200
 H                 -0.20487900   -3.27343900    1.57153200
 H                  0.13289300   -4.53854900    0.36411600
 C                  0.11512500   -3.11355000   -2.23328000
 H                  0.54116700   -4.12144300   -2.22500200
 H                 -0.94273500   -3.17526300   -2.50499900
 H                  0.63242500   -2.50461200   -2.97916800
 C                  2.86811900   -3.43643400   -0.46431200
 C                  4.20419700   -3.41777000   -0.06538400
 C                  4.70915800   -2.30813300    0.61913400
 C                  3.88152300   -1.21720200    0.88968300
 H                  4.28939400   -0.37607100    1.44537300
 H                  5.74751600   -2.29757200    0.94285600
 H                  4.84765600   -4.26800500   -0.27807800
 H                  2.47563200   -4.31302900   -0.97460300
 C                  1.99233900    1.89827300    0.27374100
 C                  1.04334500    2.78661900   -0.26876000
 P                 -0.68254600    2.13079900   -0.38863000
 C                 -1.45228600    3.07696900    1.00101900
 H                 -2.53776100    2.96750200    0.99724500
 H                 -1.19201300    4.13638700    0.91503300
 H                 -1.06112700    2.68859000    1.94443700
 C                 -1.35458300    3.01138900   -1.86531900
 H                 -1.32363600    4.09910100   -1.74973400
 H                 -2.38991800    2.70135000   -2.02854900
 H                 -0.76374000    2.72054600   -2.73803100
 C                  1.40528400    4.08896300   -0.63446000
 C                  2.72916400    4.51010100   -0.49851600
 C                  3.68374300    3.63890400    0.03159300
 C                  3.31094800    2.35237500    0.42780300
 H                  4.06809700    1.69500700    0.84762900
 H                  4.71678600    3.96332000    0.13582800
 H                  3.01455300    5.51283500   -0.80756700
 H                  0.66853000    4.77873400   -1.03841500
 C                  1.08143900    0.26298200    2.66009800
 H                  0.38807500    1.05904800    2.95553100
 H                  2.04482300    0.44719100    3.15379600
 H                  0.68053800   -0.68659900    3.03499800
 H                 -0.02739700    0.07496500   -2.16957000
 H                 -0.86246300   -0.10638400   -2.31795700
 C                 -2.29477600   -0.76246200    0.88512600
 H                 -1.83687600   -1.43182500    1.60693800
 C                 -2.73867200   -1.18250800   -0.39388100
 H                 -2.61847600   -2.20065600   -0.75319800
 C                 -4.09107100   -0.51729700   -0.62531700
 H                 -4.44175200   -0.47460300   -1.65937600
 C                 -3.91806000    0.82024800    0.10263900
 C                 -3.37482700    0.18584100    1.39725900
 H                 -3.08585700    0.86432100    2.20262200
 C                 -4.57261500   -0.75387300    1.75561000
 H                 -4.26029700   -1.57474400    2.40895100
 H                 -5.35641500   -0.19168100    2.27632000
 C                 -5.06532000   -1.24417100    0.35726700
 H                 -6.10115400   -0.93549100    0.17256500
 H                 -5.01623600   -2.33231600    0.24719800
 H                 -3.20533200    1.46666900   -0.40227500
 H                 -4.86079400    1.35701900    0.25571900
63
TS14 (H2-splitting)
 Rh                -0.67421000   -0.18253100   -0.58962400
 Si                 1.20149900    0.19455000    0.84298600
 C                  2.49833600   -1.17773200    0.52848500
 C                  2.05767800   -2.27974100   -0.22789700
 P                  0.27225800   -2.27704900   -0.65472500
 C                 -0.34709100   -3.59331500    0.47884400
 H                 -1.41581100   -3.76332400    0.32475100
 H                 -0.18581200   -3.27132100    1.51092600
 H                  0.19755500   -4.52685700    0.30748000
 C                  0.16984400   -3.10420500   -2.29161100
 H                  0.60126300   -4.10967400   -2.28076500
 H                 -0.88382300   -3.17028300   -2.57790000
 H                  0.69146100   -2.48697700   -3.02743500
 C                  2.91938300   -3.34277900   -0.53057600
 C                  4.23960900   -3.31555600   -0.08260300
 C                  4.68718300   -2.24321300    0.69461400
 C                  3.81989300   -1.19431900    1.00377800
 H                  4.18463100   -0.38017000    1.62582900
 H                  5.71234600   -2.22744700    1.05765400
 H                  4.91454500   -4.13166200   -0.32865600
 H                  2.57057400   -4.19291800   -1.11197800
 C                  1.93588400    1.88740300    0.33396700
 C                  1.03022900    2.75449600   -0.30893700
 P                 -0.70071200    2.12736400   -0.45300900
 C                 -1.45522800    3.07008100    0.94726200
 H                 -2.54220300    2.97973100    0.94685700
 H                 -1.17678100    4.12535500    0.86732100
 H                 -1.06647600    2.66761200    1.88546300
 C                 -1.37285200    3.02030500   -1.91717300
 H                 -1.33810600    4.10744500   -1.79670100
 H                 -2.41059800    2.71285000   -2.07045500
 H                 -0.79241400    2.72737400   -2.79599700
 C                  1.42907900    4.02939600   -0.72821500
 C                  2.74658400    4.44767500   -0.53443000
 C                  3.65578600    3.60282200    0.10603900
 C                  3.24621800    2.34180300    0.54541400
 H                  3.96993700    1.70245100    1.04446300
 H                  4.68299700    3.92611000    0.25936700
 H                  3.06155900    5.42862400   -0.88211000
 H                  0.72605800    4.69939400   -1.21596400
 C                  1.00505600    0.26360800    2.73817200
 H                  0.32435300    1.07114900    3.03200900
 H                  1.96925000    0.43410100    3.23496400
 H                  0.58956100   -0.67923600    3.11388700
 H                  0.15606700    0.09200600   -1.96341200
 H                 -0.92327300   -0.14277500   -2.23963300
 C                 -2.25546600   -0.76539400    0.92230300
 H                 -1.78139400   -1.42714900    1.63942700
 C                 -2.71120700   -1.19843600   -0.34647000
 H                 -2.58939000   -2.21688700   -0.70183900
 C                 -4.06868400   -0.54423900   -0.57038900
 H                 -4.43052300   -0.51652700   -1.60074200
 C                 -3.89495200    0.80146000    0.14000000
 C                 -3.33317200    0.18491100    1.43635300
 H                 -3.03721900    0.87525200    2.22884800
 C                 -4.52272700   -0.75422100    1.81981700
 H                 -4.20081900   -1.56356800    2.48280100
 H                 -5.30556300   -0.18843700    2.33820500
 C                 -5.02381300   -1.26853900    0.43278600
 H                 -6.06433300   -0.97362200    0.25340700
 H                 -4.96434000   -2.35757400    0.33705000
 H                 -3.19296800    1.44356900   -0.38494400
 H                 -4.83847300    1.33522900    0.29788000
63
Complex 15 (Rh-NBE-H-H)
 Rh                -0.67378100   -0.22355200   -0.67000000
 Si                 1.04563800    0.22314000    0.93617200
 C                  2.40968200   -1.09362300    0.68682200
 C                  2.12609100   -2.15073900   -0.19785800
 P                  0.42857000   -2.21339100   -0.90880600
 C                 -0.21657500   -3.75794900   -0.13009600
 H                 -1.12779100   -4.08646900   -0.63754900
 H                 -0.44259300   -3.56951600    0.92279900
 H                  0.53238300   -4.55224500   -0.19961100
 C                  0.67678700   -2.75981400   -2.64384200
 H                  1.21771800   -3.70880500   -2.70899600
 H                 -0.30812300   -2.87045000   -3.10606600
 H                  1.22599400   -1.98191200   -3.17971400
 C                  3.07796500   -3.14832600   -0.45425600
 C                  4.32340200   -3.10495800    0.16992800
 C                  4.61232200   -2.07575500    1.07087800
 C                  3.66055000   -1.08910200    1.32744200
 H                  3.89920100   -0.30504400    2.04263300
 H                  5.57810000   -2.04617400    1.57023100
 H                  5.06236100   -3.87504100   -0.03742400
 H                  2.85493200   -3.96504300   -1.13664400
 C                  1.75607600    1.92829400    0.42951300
 C                  0.90688000    2.74224300   -0.34741200
 P                 -0.79446900    2.08766500   -0.64259300
 C                 -1.67997600    3.10866600    0.62244200
 H                 -2.76259400    3.00446300    0.53944500
 H                 -1.40508800    4.15897400    0.48473400
 H                 -1.36390000    2.78855600    1.61822900
 C                 -1.34746100    2.88239800   -2.20388400
 H                 -1.31236000    3.97531300   -2.15758500
 H                 -2.37605200    2.56502700   -2.39715300
 H                 -0.71720900    2.52205400   -3.02050500
 C                  1.32302800    4.00770700   -0.77885700
 C                  2.59968200    4.47134000   -0.45812000
 C                  3.45061500    3.68097900    0.31785100
 C                  3.02378100    2.42806400    0.76247500
 H                  3.70130400    1.82785900    1.36511300
 H                  4.44549400    4.04018900    0.57155900
 H                  2.92795300    5.44584600   -0.81151200
 H                  0.66356700    4.63634900   -1.37140300
 C                  0.76513800    0.32701300    2.81786600
 H                 -0.01496300    1.06069900    3.05264100
 H                  1.68242100    0.62751100    3.34064800
 H                  0.44888900   -0.64217200    3.22109900
 H                  0.47542800    0.19297000   -1.66150800
 H                 -1.48466600   -0.35957900   -2.10430300
 C                 -2.11496100   -0.77738800    1.04970600
 H                 -1.51501600   -1.29844500    1.78632400
 C                 -2.60173700   -1.37845200   -0.11759200
 H                 -2.39464600   -2.40093900   -0.40119900
 C                 -4.00786400   -0.84804700   -0.33931200
 H                 -4.41966400   -0.97390700   -1.34233200
 C                 -3.89413300    0.58203900    0.19437100
 C                 -3.21937800    0.16470700    1.51781800
 H                 -2.92319400    0.96014900    2.20240800
 C                 -4.31694000   -0.79346300    2.08421100
 H                 -3.90651300   -1.48974200    2.82229000
 H                 -5.11086500   -0.21697800    2.57239700
 C                 -4.84709900   -1.51108900    0.80204800
 H                 -5.91460200   -1.31648800    0.65019300
 H                 -4.70684100   -2.59633100    0.83434300
 H                 -3.27094800    1.19562700   -0.45109400
 H                 -4.86367800    1.06698200    0.34922300
63
TS16 (hydrometalation)
 Rh                -0.66939200   -0.18788300   -0.56068200
 Si                 1.15027300    0.19036800    0.90576600
 C                  2.45035900   -1.17942500    0.60089700
 C                  2.05939400   -2.24402100   -0.23269600
 P                  0.30380800   -2.24662900   -0.76740100
 C                 -0.35245800   -3.66469600    0.21576700
 H                 -1.39596700   -3.85975700   -0.04581300
 H                 -0.29635000   -3.41527800    1.27864400
 H                  0.23841000   -4.56654900    0.02839200
 C                  0.31635000   -2.94463100   -2.46495100
 H                  0.76571500   -3.94157900   -2.50424700
 H                 -0.71735800   -3.00309500   -2.81837600
 H                  0.86698200   -2.26225600   -3.11681900
 C                  2.94740300   -3.28321100   -0.54328900
 C                  4.24074700   -3.27263000   -0.02253800
 C                  4.63727500   -2.23852100    0.83039500
 C                  3.74640100   -1.21064800    1.14164700
 H                  4.07156100   -0.42324300    1.81796000
 H                  5.64096400   -2.23562200    1.24944700
 H                  4.93414800   -4.07195000   -0.27222100
 H                  2.63956700   -4.10316500   -1.18776200
 C                  1.90722400    1.86770600    0.37896300
 C                  1.04666000    2.71380000   -0.34858500
 P                 -0.68706900    2.11499500   -0.54449900
 C                 -1.46197600    3.14277800    0.78917400
 H                 -2.55130500    3.10047000    0.75004700
 H                 -1.13575500    4.18172600    0.68157000
 H                 -1.12813800    2.76321700    1.75786500
 C                 -1.30399300    2.95340500   -2.06114900
 H                 -1.25706200    4.04448600   -1.98720200
 H                 -2.34291400    2.65231800   -2.22290900
 H                 -0.70953800    2.61174600   -2.91222300
 C                  1.48091200    3.96648200   -0.79803000
 C                  2.78747300    4.38579300   -0.54282300
 C                  3.65042100    3.56409100    0.18583000
 C                  3.20666600    2.32283800    0.64706200
 H                  3.89493100    1.69864100    1.21165300
 H                  4.66804000    3.88964900    0.38986200
 H                  3.12936500    5.35066100   -0.90957400
 H                  0.81239500    4.61918700   -1.35336600
 C                  0.91894700    0.28149000    2.79387400
 H                  0.23685500    1.09761800    3.05984400
 H                  1.87239600    0.45431100    3.30987100
 H                  0.48900700   -0.65330600    3.17308500
 H                  0.34429200    0.13993000   -1.75792600
 H                 -1.87208000   -0.49171700   -1.69831500
 C                 -2.24413200   -0.78813600    0.92698400
 H                 -1.80496400   -1.51886200    1.59824600
 C                 -2.74766800   -1.18045800   -0.35410600
 H                 -2.66592200   -2.20040300   -0.71376100
 C                 -4.10912800   -0.51264100   -0.50157600
 H                 -4.51084600   -0.46118300   -1.51584700
 C                 -3.88625300    0.81331500    0.22924500
 C                 -3.29613000    0.16238400    1.49705100
 H                 -2.95926600    0.83926700    2.28496800
 C                 -4.48661700   -0.75861000    1.90350600
 C                 -5.01741200   -1.26176100    0.52282600
 H                 -4.94730100   -2.34890500    0.41190600
 H                 -6.06482200   -0.97956500    0.37146500
 H                 -4.16325600   -1.57610500    2.55555600
 H                 -5.25556400   -0.18748100    2.43738500
 H                 -3.18764200    1.45016200   -0.30613700
 H                 -4.81363900    1.36259600    0.42237200
63
TS16-endo (hydrometalation)
 Rh                -0.70231400   -0.36644400   -0.59239200
 Si                 0.91324800    0.36824100    0.95369000
 C                  2.46576100   -0.72711500    0.78420300
 C                  2.42139200   -1.75689400   -0.17407000
 P                  0.85760800   -1.94619400   -1.13171400
 C                  0.46648400   -3.73840400   -0.93760000
 H                 -0.32902700   -4.00604700   -1.63907800
 H                  0.12304200   -3.94101600    0.07949100
 H                  1.34485900   -4.35499200   -1.14886400
 C                  1.43077500   -1.90818200   -2.87747100
 H                  2.17932000   -2.68274600   -3.07271500
 H                  0.56774400   -2.06024800   -3.53177100
 H                  1.85682800   -0.92333000   -3.08218400
 C                  3.52597200   -2.59714000   -0.37568100
 C                  4.68340200   -2.42543200    0.38184200
 C                  4.73717500   -1.41805500    1.35003500
 C                  3.63713000   -0.58327700    1.54701000
 H                  3.69196100    0.18867900    2.31215400
 H                  5.63561800   -1.28854300    1.94921700
 H                  5.53808300   -3.07868700    0.22421500
 H                  3.49166800   -3.38973300   -1.11956500
 C                  1.34084900    2.15144900    0.41154300
 C                  0.33274600    2.82410800   -0.30873600
 P                 -1.24544600    1.90007600   -0.58428400
 C                 -2.35083900    2.92558200    0.50268300
 H                 -3.39017600    2.60102200    0.42090200
 H                 -2.27452900    3.97333200    0.19501500
 H                 -2.03023700    2.84242100    1.54358000
 C                 -1.83751400    2.47852000   -2.23006000
 H                 -1.98441700    3.56227600   -2.26117800
 H                 -2.79030100    1.98440200   -2.44316900
 H                 -1.11507600    2.17661300   -2.99101000
 C                  0.52342600    4.14102600   -0.74409500
 C                  1.73162100    4.79396200   -0.49435900
 C                  2.74244600    4.13822000    0.21260500
 C                  2.53928700    2.83391700    0.66862800
 H                  3.33704000    2.33756900    1.21765400
 H                  3.68653600    4.64318000    0.40499600
 H                  1.88460600    5.80888200   -0.85348700
 H                 -0.25812000    4.66258800   -1.29138400
 C                  0.53756500    0.46631200    2.81582800
 H                 -0.32917400    1.11127200    2.99926100
 H                  1.38822500    0.87259600    3.37861200
 H                  0.30501300   -0.52915300    3.21040600
 H                  0.06381700    0.35167500   -1.78448500
 H                 -1.91265900   -0.83984100   -1.66661300
 C                 -1.70725700   -1.72745900    0.92470800
 H                 -0.93731700   -2.41623300    1.25498600
 C                 -2.37586200   -1.92080900   -0.32312700
 H                 -2.15227700   -2.76580600   -0.96376900
 C                 -3.86289800   -1.64743000   -0.04392400
 H                 -4.53427000   -2.03826300   -0.81244800
 C                 -4.10352100   -0.16301200    0.30288200
 C                 -3.39175600    0.00420900    1.67932000
 C                 -2.81430600   -1.39734900    1.93858600
 H                 -2.52504500   -1.57344300    2.97758200
 C                 -3.95550000   -2.29005800    1.37015500
 H                 -3.70545900   -3.35625200    1.37303800
 H                 -4.92928300   -2.14005300    1.85594800
 H                 -2.59234500    0.73923900    1.65135500
 H                 -4.10108100    0.29044800    2.46439400
 H                 -3.68925700    0.48631600   -0.47015200
 H                 -5.17757000    0.03811100    0.37956300
63
Complex 17 (trans-Rh-NBA-H)
 Rh                 0.54333500    0.07278400    0.63727000
 Si                -1.14485400   -0.09083100   -0.83668600
 C                 -2.04109100   -1.72961200   -0.44110800
 C                 -1.29667900   -2.68775500    0.27781100
 P                  0.42565600   -2.21918100    0.71881200
 C                  1.37634600   -3.43016300   -0.30833300
 H                  2.44965300   -3.31727100   -0.13352000
 H                  1.17063200   -3.25029500   -1.36611800
 H                  1.07500100   -4.45231800   -0.05790600
 C                  0.71439100   -2.91612600    2.39803200
 H                  0.60317300   -4.00484800    2.41352400
 H                  1.73354000   -2.66351300    2.70821300
 H                  0.01093600   -2.45624300    3.09491400
 C                 -1.84585100   -3.93772600    0.58567100
 C                 -3.15157300   -4.24339200    0.19898000
 C                 -3.90080800   -3.30596900   -0.51523900
 C                 -3.34317300   -2.06688900   -0.83885000
 H                 -3.94228800   -1.35450700   -1.40077500
 H                 -4.91826300   -3.54064300   -0.81931900
 H                 -3.58163700   -5.20904000    0.45321100
 H                 -1.26593500   -4.67707700    1.13336300
 C                 -2.27553900    1.42538500   -0.58224300
 C                 -1.77178000    2.47016300    0.21875500
 P                 -0.06926000    2.25432800    0.86662300
 C                  0.84687200    3.60861300    0.01404600
 H                  1.88733400    3.61048600    0.35214800
 H                  0.39201000    4.58081900    0.22722300
 H                  0.83189300    3.43206800   -1.06425100
 C                 -0.11689500    2.89079900    2.59077800
 H                 -0.43628300    3.93696300    2.63159000
 H                  0.88832700    2.80960900    3.01661800
 H                 -0.79691600    2.26773900    3.17542200
 C                 -2.52086900    3.63250300    0.43949200
 C                 -3.78584600    3.76748400   -0.13229300
 C                 -4.29220600    2.74947700   -0.94441500
 C                 -3.53825300    1.59666000   -1.17138900
 H                 -3.94546600    0.82566700   -1.82152200
 H                 -5.27336000    2.85639100   -1.40106200
 H                 -4.37131200    4.66569900    0.04760600
 H                 -2.12415900    4.43640600    1.05535000
 C                 -0.72543900   -0.14075600   -2.68340600
 H                 -0.20206300    0.77358100   -2.98228900
 H                 -1.64144300   -0.23098300   -3.28215600
 H                 -0.07836900   -0.99453100   -2.91001600
 H                 -0.53625400   -0.13671100    1.88756500
 C                  2.15305200    0.53376000   -0.72847800
 C                  3.33842700    0.76762000    0.24543400
 C                  4.01364900   -0.61764200    0.28527800
 H                  4.96538300   -0.62256000    0.83072600
 H                  3.36203600   -1.39607600    0.69201000
 C                  4.19366800   -0.69858800   -1.24348400
 H                  4.67486600   -1.60571700   -1.62452000
 C                  2.74780300   -0.48717300   -1.74313100
 H                  2.73739100   -0.10215200   -2.77170200
 H                  2.20621900   -1.43492000   -1.75920000
 C                  5.00153600    0.59229900   -1.51595800
 H                  4.87928400    0.93401000   -2.54947600
 H                  6.07132600    0.42467900   -1.34633800
 C                  4.42335500    1.60655800   -0.47618300
 H                  3.99720900    2.49741600   -0.94928200
 H                  5.19984200    1.93982200    0.22517400
 H                  3.06702000    1.18551200    1.22499900
 H                  1.92405600    1.46448600   -1.25389500
63
TS18 (NBA isomerization)
 Rh                 0.54672000   -0.14990700   -0.12585900
 Si                -1.57318900    0.19475700    0.78693000
 C                 -2.18564400    1.87959400    0.13276800
 C                 -1.16305700    2.74627900   -0.32094700
 P                  0.58803500    2.14979600   -0.14972300
 C                  1.07318400    3.09076700    1.36737200
 H                  2.12750800    2.93307800    1.60614200
 H                  0.46638800    2.73901100    2.20555400
 H                  0.88966300    4.16003900    1.21936400
 C                  1.50357800    3.03945000   -1.47401800
 H                  1.40621400    4.12658800   -1.39863800
 H                  2.55983900    2.77034200   -1.39714200
 H                  1.12909300    2.70226800   -2.44425700
 C                 -1.47874300    4.02282700   -0.80251600
 C                 -2.80813600    4.44419000   -0.86527800
 C                 -3.82742400    3.59834900   -0.42342500
 C                 -3.51152200    2.33483300    0.07975400
 H                 -4.31769300    1.69246900    0.42775900
 H                 -4.86409400    3.92407100   -0.47069100
 H                 -3.04618000    5.42957100   -1.25849100
 H                 -0.69635300    4.69657700   -1.14181700
 C                 -2.66102100   -1.29457600    0.28792100
 C                 -1.97545400   -2.42141800   -0.21695900
 P                 -0.14353800   -2.29335800   -0.42414200
 C                  0.50565300   -3.62153500    0.67002100
 H                  1.58531100   -3.70775700    0.51868600
 H                  0.03090800   -4.58250800    0.44856600
 H                  0.31407600   -3.35426200    1.71255300
 C                  0.15307600   -2.98728800   -2.09928000
 H                 -0.24001600   -4.00401400   -2.19715700
 H                  1.23068500   -2.99482200   -2.28436100
 H                 -0.32545200   -2.33723100   -2.83609700
 C                 -2.66919100   -3.59983100   -0.52627400
 C                 -4.05117800   -3.66836400   -0.35576200
 C                 -4.74409200   -2.56131300    0.14166900
 C                 -4.05045400   -1.39539100    0.46761100
 H                 -4.60526500   -0.55331200    0.87624900
 H                 -5.82168100   -2.61212200    0.27991100
 H                 -4.58545500   -4.58126800   -0.60702700
 H                 -2.13768900   -4.46973700   -0.90530700
 C                 -1.71170300    0.26761200    2.68770000
 H                 -1.38074300   -0.67843400    3.13201200
 H                 -2.75257900    0.44153100    2.99192100
 H                 -1.09701000    1.07440400    3.10128200
 H                 -0.52360600    0.08729200   -1.18346400
 C                  2.64094400   -0.77842400   -0.34448400
 C                  3.80085500    0.09609900   -0.87247600
 C                  4.12773000    1.00069100    0.32729300
 H                  5.03319600    1.60352800    0.18795500
 H                  3.30072000    1.65327700    0.60818400
 C                  4.31928100   -0.16669000    1.31390000
 H                  4.58810800    0.10824700    2.33932800
 C                  2.96653900   -0.89802300    1.18766900
 H                  3.02089000   -1.93664800    1.53419300
 H                  2.22197200   -0.39870400    1.84076200
 C                  5.39592300   -1.00900100    0.58829400
 H                  5.33961700   -2.06614900    0.87149700
 H                  6.40090100   -0.65409400    0.84361700
 C                  5.08061600   -0.77394300   -0.92548100
 H                  4.91219900   -1.70871500   -1.47121100
 H                  5.90643400   -0.24435400   -1.42032800
 H                  3.58851800    0.61204400   -1.81343800
 H                  2.71777600   -1.76693500   -0.81192700
63
Complex 19 (cis-Rh-NBA-H)
 Rh                 0.65221800   -0.15542700   -0.08603000
 Si                -1.48552000    0.19930000    0.87985600
 C                 -2.13326700    1.83439400    0.12303100
 C                 -1.12915400    2.70961500   -0.34102500
 P                  0.61181900    2.13439000   -0.11516300
 C                  1.08301000    3.13012200    1.37218800
 H                  2.13706000    2.98555000    1.62204500
 H                  0.47429400    2.79683800    2.21652700
 H                  0.89538000    4.19388400    1.19252800
 C                  1.53041900    2.99186800   -1.46067900
 H                  1.44816900    4.08070400   -1.39484100
 H                  2.58419300    2.71184200   -1.40155700
 H                  1.13350300    2.64888500   -2.41973200
 C                 -1.46056100    3.95843400   -0.88196000
 C                 -2.79848900    4.34043400   -0.99209300
 C                 -3.80514200    3.48325800   -0.54168400
 C                 -3.46935400    2.24942400    0.01954500
 H                 -4.26762000    1.59879600    0.36940800
 H                 -4.84880300    3.77743900   -0.62881500
 H                 -3.05373700    5.30253500   -1.42986600
 H                 -0.68687900    4.63758100   -1.23050500
 C                 -2.62689200   -1.25171600    0.37571600
 C                 -2.00435800   -2.35308800   -0.24062700
 P                 -0.18105700   -2.25090100   -0.46308000
 C                  0.42649300   -3.64977700    0.57225300
 H                  1.49664100   -3.79371700    0.39730800
 H                 -0.10253700   -4.57694200    0.33069200
 H                  0.26835900   -3.40523800    1.62604800
 C                  0.08319600   -2.90801400   -2.16064900
 H                 -0.31626200   -3.92032900   -2.27406800
 H                  1.15590500   -2.91973700   -2.37171100
 H                 -0.40546700   -2.23808300   -2.87238000
 C                 -2.74524500   -3.48215300   -0.61834700
 C                 -4.11957300   -3.52448300   -0.38979100
 C                 -4.75231700   -2.44563900    0.23526400
 C                 -4.00871400   -1.32952600    0.61921300
 H                 -4.51678400   -0.51027000    1.12349000
 H                 -5.82293400   -2.47982000    0.42433000
 H                 -4.69440800   -4.39705600   -0.69030200
 H                 -2.25846300   -4.33224300   -1.09014300
 C                 -1.77019600    0.37569900    2.76151400
 H                 -1.44654600   -0.53365500    3.28251100
 H                 -2.83190200    0.53876300    2.99013300
 H                 -1.20443200    1.22022500    3.17156900
 H                  0.18226300    0.08924800   -1.54846700
 C                  2.68155500   -0.80476600   -0.58333400
 C                  3.89420700    0.07790000   -0.90243300
 C                  4.01262300    0.96029100    0.35219600
 H                  4.93796700    1.54565800    0.38812100
 H                  3.16253000    1.62338700    0.49317700
 C                  4.01134800   -0.21867400    1.33703500
 H                  4.06885000    0.03089000    2.40024300
 C                  2.73892200   -0.98512000    0.92039500
 H                  2.72333600   -2.01892700    1.27312300
 H                  1.82291300   -0.50745000    1.46787300
 C                  5.20851500   -1.05109900    0.80898000
 H                  5.11972600   -2.10875700    1.07952800
 H                  6.14639300   -0.67961100    1.23568700
 C                  5.15626800   -0.81382700   -0.73494300
 H                  5.07203200   -1.74670100   -1.30206400
 H                  6.05666000   -0.29177900   -1.08289200
 H                  3.84928300    0.60138100   -1.86127600
 H                  2.68756800   -1.73297400   -1.15731500
63
TS20 (reductive elimination)
 Rh                 0.63506700   -0.14069800   -0.00399100
 Si                -1.54643900    0.18448200    0.86941700
 C                 -2.19756700    1.80815200    0.09682800
 C                 -1.19646900    2.69985900   -0.34234700
 P                  0.54730200    2.13941900   -0.08856000
 C                  1.00063300    3.17937900    1.37750800
 H                  2.06252000    3.06678600    1.61344200
 H                  0.41437500    2.84229700    2.23634300
 H                  0.78245000    4.23537600    1.18552200
 C                  1.47852400    2.99292200   -1.42987500
 H                  1.34600400    4.07859000   -1.40335800
 H                  2.54086100    2.76617800   -1.31393200
 H                  1.14096700    2.60469600   -2.39429000
 C                 -1.53717300    3.94386400   -0.88777500
 C                 -2.87882000    4.30303800   -1.02986900
 C                 -3.88116300    3.42874200   -0.60398100
 C                 -3.53783900    2.20034000   -0.03451500
 H                 -4.33255700    1.53579300    0.29679600
 H                 -4.92732800    3.70470100   -0.71663900
 H                 -3.14007400    5.26083000   -1.47364800
 H                 -0.76705800    4.63730300   -1.21595300
 C                 -2.65308500   -1.28930500    0.36366300
 C                 -1.99957400   -2.38045000   -0.23878300
 P                 -0.17824000   -2.22205300   -0.45760400
 C                  0.46110400   -3.67270200    0.49223100
 H                  1.53793100   -3.76416900    0.32071000
 H                 -0.02971300   -4.60395100    0.19119000
 H                  0.29003500   -3.49916500    1.55820200
 C                  0.08919700   -2.79040000   -2.19019200
 H                 -0.31137200   -3.79473000   -2.36006500
 H                  1.16278900   -2.79554500   -2.39995700
 H                 -0.39523300   -2.08336400   -2.86804700
 C                 -2.71274400   -3.52762300   -0.61413600
 C                 -4.08828200   -3.59776000   -0.39827700
 C                 -4.75080900   -2.52783100    0.21112400
 C                 -4.03542700   -1.39283700    0.59390500
 H                 -4.56585700   -0.58036300    1.08627000
 H                 -5.82234700   -2.58370400    0.38950100
 H                 -4.64141900   -4.48495400   -0.69694400
 H                 -2.20357400   -4.37114500   -1.07444200
 C                 -1.83531600    0.36780200    2.74989800
 H                 -1.48483200   -0.52678200    3.27862000
 H                 -2.90192200    0.50094600    2.97468200
 H                 -1.29519800    1.23308300    3.15091400
 H                  1.34918700   -0.12444400   -1.41249300
 C                  2.70436200   -0.78521600   -0.47430700
 C                  3.85280400    0.15038600   -0.88646700
 C                  4.08073700    0.97821600    0.39002600
 H                  4.96579900    1.62175200    0.34075900
 H                  3.21024700    1.57301600    0.66802900
 C                  4.26153000   -0.24658900    1.30138400
 H                  4.44353600   -0.03972800    2.35969900
 C                  2.95130400   -1.02115700    1.03377200
 H                  3.01843100   -2.08292500    1.28848000
 H                  2.13058200   -0.60353400    1.66946700
 C                  5.41091800   -0.99896100    0.59250900
 H                  5.40004700   -2.06944400    0.82406000
 H                  6.38273000   -0.60284900    0.90663100
 C                  5.14471800   -0.70625000   -0.91835300
 H                  5.01255700   -1.61853600   -1.50972200
 H                  5.97213500   -0.14026500   -1.36246300
 H                  3.67644900    0.71132500   -1.80651100
 H                  2.72566200   -1.70864200   -1.05445800
65
Complex 21 (Rh-NBA-H2-H)
 Rh                -0.51752500    0.04645100    0.80273600
 Si                 1.09409200   -0.06034500   -0.83212100
 C                  2.24553700    1.44061900   -0.56795800
 C                  1.72468200    2.49749700    0.20633200
 P                  0.01737100    2.28127100    0.85354500
 C                 -0.86854300    3.65866500   -0.00438500
 H                 -1.92594000    3.65019600    0.27577700
 H                 -0.78784300    3.53361600   -1.08642200
 H                 -0.42716900    4.62101100    0.27392300
 C                  0.06416300    2.95139800    2.56681100
 H                  0.42388300    3.98450200    2.59079700
 H                 -0.95064100    2.92140300    2.97579500
 H                  0.70949200    2.31650500    3.17686400
 C                  2.46440700    3.66815400    0.41443300
 C                  3.74113300    3.79576100   -0.13296100
 C                  4.26940500    2.76063800   -0.90811200
 C                  3.52158800    1.60252400   -1.12924500
 H                  3.94842900    0.81602900   -1.74695100
 H                  5.26253200    2.85800900   -1.34057800
 H                  4.31998800    4.69942200    0.04124200
 H                  2.05489900    4.48366600    1.00606700
 C                  2.00776900   -1.72389300   -0.61228100
 C                  1.38217200   -2.68585800    0.20604000
 P                 -0.23194000   -2.21571600    0.94571700
 C                 -1.39012900   -3.39827700    0.13844700
 H                 -2.39349600   -3.26312900    0.55116500
 H                 -1.06244700   -4.42960700    0.30166700
 H                 -1.42499900   -3.19599900   -0.93435000
 C                 -0.18107300   -2.87584000    2.66009500
 H                  0.01660900   -3.95194400    2.67823400
 H                 -1.14947700   -2.68372200    3.13228600
 H                  0.59449500   -2.34535500    3.21677200
 C                  1.94992100   -3.95370600    0.38755100
 C                  3.15561200   -4.27586400   -0.23460900
 C                  3.78300900   -3.33776700   -1.05843800
 C                  3.20591900   -2.08152800   -1.25039700
 H                  3.70216100   -1.37362000   -1.90988600
 H                  4.71963400   -3.58810100   -1.55118100
 H                  3.60141300   -5.25562200   -0.08201000
 H                  1.45961300   -4.69481600    1.01426300
 C                  0.61229100    0.00950600   -2.66587600
 H                 -0.05176200   -0.81934700   -2.93297900
 H                  1.51062200   -0.05123900   -3.29372900
 H                  0.09600900    0.94798300   -2.89096000
 H                  0.78575600    0.04139500    1.81537900
 C                 -2.18803800   -0.18204800   -0.64685400
 C                 -3.54594900   -0.49743900    0.03585300
 C                 -4.16965300    0.90504300    0.18048500
 H                 -5.19911200    0.89184500    0.55930200
 H                 -3.56515300    1.57991500    0.79652600
 C                 -4.08024300    1.22158900   -1.32620400
 H                 -4.44685300    2.20718900   -1.63313600
 C                 -2.57851400    0.99323600   -1.60062400
 H                 -2.40491000    0.74389500   -2.65553000
 H                 -2.01798100    1.90551300   -1.39971000
 C                 -4.87561500    0.04628200   -1.93290800
 H                 -5.95328500    0.24672200   -1.90448700
 H                 -4.60078700   -0.13355200   -2.97831900
 C                 -4.50187100   -1.14649900   -0.99641100
 H                 -4.01286800   -1.96597900   -1.53426400
 H                 -5.39430900   -1.55826100   -0.50670300
 H                 -3.46830800   -1.07930900    0.95869300
 H                 -1.89769800   -1.04003500   -1.25901900
 H                 -1.98426200    0.29582000    1.97343300
 H                 -1.38423000    0.10306800    2.46696700
65
TS22 (sigma-bond metathesis)
 Rh                -0.47207500   -0.09710400   -0.86428800
 Si                 1.11270200    0.08749400    0.83680600
 C                  2.30834300   -1.39329500    0.66582300
 C                  1.85796800   -2.46090200   -0.13745900
 P                  0.20118200   -2.27610200   -0.92055800
 C                 -0.77821000   -3.58534700   -0.07443500
 H                 -1.75353200   -3.67501300   -0.55961700
 H                 -0.92999400   -3.30459300    0.97085800
 H                 -0.25785500   -4.54708800   -0.11932400
 C                  0.39830200   -2.99088900   -2.60020600
 H                  0.73709700   -4.03109200   -2.57050600
 H                 -0.57090900   -2.94101500   -3.10528600
 H                  1.11428900   -2.38309000   -3.15831600
 C                  2.62652200   -3.62434600   -0.28089200
 C                  3.86000000   -3.73293100    0.36041700
 C                  4.31842800   -2.68587600    1.16426300
 C                  3.54273200   -1.53635400    1.31961900
 H                  3.91030900   -0.74096100    1.96378000
 H                  5.27738200   -2.76896000    1.67059600
 H                  4.45962500   -4.63138400    0.23701900
 H                  2.27314200   -4.45033700   -0.89387500
 C                  2.00287900    1.76366900    0.61486900
 C                  1.36121800    2.69872200   -0.22278700
 P                 -0.23483900    2.18337600   -0.98283200
 C                 -1.40731100    3.40573000   -0.25011300
 H                 -2.41780400    3.21145100   -0.61980100
 H                 -1.11021100    4.42464400   -0.51803300
 H                 -1.40250300    3.31053500    0.83818000
 C                 -0.14330600    2.80297700   -2.71240900
 H                  0.03068900    3.88273300   -2.75313300
 H                 -1.09104800    2.57091500   -3.20755700
 H                  0.65934800    2.27578200   -3.23262900
 C                  1.90093600    3.97775300   -0.41526700
 C                  3.09211900    4.33773300    0.21389000
 C                  3.73683100    3.42491300    1.05269600
 C                  3.18968200    2.15689200    1.25373400
 H                  3.70032400    1.46723700    1.92161200
 H                  4.66323300    3.70407400    1.54937800
 H                  3.51441500    5.32660100    0.05312000
 H                  1.40112400    4.69885200   -1.05753100
 C                  0.52676100    0.04844100    2.64736900
 H                 -0.17875400    0.86284500    2.84720300
 H                  1.37559500    0.15210600    3.33567000
 H                  0.02392700   -0.89961700    2.87156300
 H                  0.75984900    0.04062300   -1.86860600
 H                 -1.76511200   -0.20435600   -2.06972500
 H                 -2.12334000   -0.24203800   -1.09285800
 H                 -3.54782500   -1.69269000   -1.07162700
 C                 -3.59297500   -1.46164000    0.00170900
 C                 -4.85222200   -0.62789800    0.33238300
 C                 -4.35356400    0.81481800    0.10041300
 C                 -3.15596900    0.67451100    1.05911600
 C                 -2.41979700   -0.53750500    0.47454200
 H                 -1.82245000   -1.03522400    1.23387800
 H                 -2.53126800    1.55495900    1.18659300
 C                 -3.85923300    0.23962700    2.37052800
 H                 -3.17667100   -0.31081700    3.02688300
 H                 -4.22197700    1.11244900    2.92737600
 C                 -5.04627000   -0.63944300    1.86364000
 H                 -6.01050000   -0.19560800    2.13667500
 H                 -5.02395800   -1.65690800    2.26914300
 H                 -4.05468400    1.00879600   -0.93560900
 H                 -5.07913300    1.57440400    0.41391000
 H                 -5.74115700   -0.92745300   -0.23105500
 H                 -3.60245200   -2.42128700    0.53149600
65
Complex 23, Rh-H-H-NBA sigma complex (sigma-bond metatheis)
 Rh                -0.39639400   -0.08201700   -0.89613800
 Si                 1.20083300    0.10129300    0.84956000
 C                  2.40037600   -1.37834600    0.65861800
 C                  1.95920400   -2.43490000   -0.16551400
 P                  0.29681000   -2.25318300   -0.95049300
 C                 -0.67998700   -3.55402300   -0.08682400
 H                 -1.66201000   -3.64112000   -0.55805900
 H                 -0.81229600   -3.26997000    0.96008500
 H                 -0.16339800   -4.51781200   -0.13665700
 C                  0.51018000   -2.98941800   -2.61942500
 H                  0.89840900   -4.01152800   -2.57689600
 H                 -0.46491100   -2.99020600   -3.11438900
 H                  1.19257900   -2.36051100   -3.19664200
 C                  2.73826600   -3.58955400   -0.32820100
 C                  3.97034400   -3.70228900    0.31453400
 C                  4.41906600   -2.66755200    1.13969700
 C                  3.63438700   -1.52715100    1.31348900
 H                  3.99355000   -0.74230900    1.97545400
 H                  5.37700000   -2.75366500    1.64762600
 H                  4.57606300   -4.59455100    0.17627800
 H                  2.39332400   -4.40716400   -0.95685800
 C                  2.08868600    1.77592200    0.57414000
 C                  1.38588500    2.71803100   -0.20738700
 P                 -0.26323200    2.19970800   -0.85886800
 C                 -1.39893000    3.21380300    0.17823100
 H                 -2.42652200    3.10023100   -0.17461800
 H                 -1.11048100    4.26894400    0.13313700
 H                 -1.33777800    2.86810100    1.21255500
 C                 -0.39563300    3.04121300   -2.48620800
 H                 -0.26353900    4.12495000   -2.41155400
 H                 -1.38660000    2.82349900   -2.89404200
 H                  0.35574800    2.62324700   -3.16084400
 C                  1.90792100    4.00067800   -0.42390100
 C                  3.14438700    4.35595600    0.11448300
 C                  3.85404700    3.43444000    0.88852600
 C                  3.32188600    2.16526900    1.12102200
 H                  3.88447400    1.46788800    1.73733800
 H                  4.81867400    3.70752000    1.31042900
 H                  3.55240800    5.34690300   -0.06919000
 H                  1.36006900    4.72887000   -1.01679600
 C                  0.71176200    0.10552100    2.69650600
 H                  0.03491800    0.94000000    2.91684800
 H                  1.59538700    0.20692100    3.34036500
 H                  0.20264400   -0.82759400    2.96736500
 H                  0.73830200    0.09252700   -1.90157000
 H                 -1.34925900   -0.18773600   -2.28164500
 H                 -2.21000100   -0.25863700   -0.18052400
 H                 -3.65875400   -2.06329800   -0.50174500
 C                 -3.64926500   -1.74845900    0.54608100
 C                 -4.99699200   -1.13609500    0.98275100
 C                 -5.41086100   -0.06940500   -0.05327700
 C                 -4.39094400    1.08698800    0.20004900
 C                 -3.52665500    0.54440600    1.35937600
 C                 -2.64039900   -0.58688300    0.80243700
 H                 -1.85480800   -0.86802800    1.50142200
 H                 -2.97169200    1.30951300    1.90467300
 C                 -4.56264900   -0.25799800    2.17400000
 H                 -5.37186400    0.36689200    2.56823100
 H                 -4.11626900   -0.83132700    2.99432600
 H                 -3.78444700    1.30145000   -0.68551600
 H                 -4.90051300    2.01180600    0.49073400
 H                 -5.36042800   -0.45372600   -1.07717200
 H                 -6.43834300    0.26559200    0.12594000
 H                 -5.77180900   -1.87956000    1.18907500
 H                 -3.39990400   -2.62225300    1.15638900
 63
Complex 24, Rh-NBA sigma complex (reductive elimination)
 Rh                 0.44035400   -0.10920200    0.11040900
 Si                -1.67976900    0.13382400    0.81424400
 C                 -2.36488400    1.77112600    0.10124700
 C                 -1.37923500    2.70066100   -0.29148800
 P                  0.36988500    2.14372600   -0.10999100
 C                  0.99428700    3.34849300    1.15258800
 H                  2.06628700    3.19715100    1.31004300
 H                  0.47468700    3.16552800    2.09739000
 H                  0.81744800    4.38366400    0.84004200
 C                  1.19522800    2.77490500   -1.63716600
 H                  1.08302400    3.85827100   -1.74727200
 H                  2.26072500    2.53218100   -1.58798600
 H                  0.76136100    2.27207200   -2.50511700
 C                 -1.73748200    3.96784100   -0.76727800
 C                 -3.08380300    4.31668400   -0.88380500
 C                 -4.07208700    3.40468900   -0.50464400
 C                 -3.71142500    2.15068600   -0.00623200
 H                 -4.49689500    1.46040200    0.29262800
 H                 -5.12223600    3.67310500   -0.59613900
 H                 -3.36092600    5.29479800   -1.26976300
 H                 -0.97453800    4.68690400   -1.05753500
 C                 -2.71978800   -1.37530600    0.27410700
 C                 -1.99137300   -2.46685500   -0.23820500
 P                 -0.16749000   -2.23995800   -0.35047900
 C                  0.48040200   -3.67705400    0.61749100
 H                  1.57022800   -3.70335400    0.51983500
 H                  0.06499000   -4.62948000    0.27129500
 H                  0.22915200   -3.53213000    1.67182100
 C                  0.22044100   -2.77654700   -2.07439000
 H                 -0.12691200   -3.79640100   -2.27167000
 H                  1.30289500   -2.73337300   -2.22665600
 H                 -0.25871600   -2.08566400   -2.77238000
 C                 -2.64052200   -3.64935200   -0.61654100
 C                 -4.02623000   -3.75493200   -0.49819300
 C                 -4.76244800   -2.68425700    0.01750000
 C                 -4.11106000   -1.51283400    0.40723800
 H                 -4.70062500   -0.70069900    0.82714000
 H                 -5.84230000   -2.76700300    0.11841600
 H                 -4.53054700   -4.66934000   -0.80130100
 H                 -2.07323800   -4.49207800   -1.00569100
 C                 -1.94816200    0.26526400    2.69761900
 H                 -1.58173700   -0.63495800    3.20411800
 H                 -3.01748200    0.37732500    2.92381600
 H                 -1.41897700    1.13251300    3.10845600
 H                  2.25177700   -0.27364600   -0.99438800
 C                  3.20793200   -0.74865600   -0.67668900
 C                  4.37342800    0.21201200   -0.98675300
 C                  4.37967700    1.10034800    0.27322500
 H                  5.21996900    1.80251100    0.30406100
 H                  3.44321100    1.64725900    0.41387400
 C                  4.52816400   -0.08047000    1.25246600
 H                  4.56775300    0.17576000    2.31444000
 C                  3.31242400   -0.95093300    0.86898300
 H                  3.45201000   -2.00103400    1.14209100
 H                  2.39914600   -0.59897800    1.37984400
 C                  5.80513300   -0.76767300    0.72166900
 H                  5.84693800   -1.82409200    1.00737900
 H                  6.70254500   -0.28167000    1.11990800
 C                  5.69743700   -0.56748700   -0.82487300
 H                  5.68194600   -1.51551500   -1.37310900
 H                  6.53944300    0.02012300   -1.20654700
 H                  4.27632700    0.72862700   -1.94534300
 H                  3.28187000   -1.68684600   -1.23372800
96
Catalyst 1-Cy
 P                 -2.23908000    0.12613000   -0.26592400
 P                  2.23491000    0.11906700   -0.26594200
 Si                -0.00495800   -1.73349400    0.75420100
 C                 -0.01439900   -3.53765500    0.11255300
 H                  0.88138900   -3.74926600   -0.49691500
 H                 -0.91174500   -3.74097800   -0.49733400
 H                 -0.01776900   -4.23445900    0.97401500
 C                 -1.59299500   -1.57761000    1.83673300
 C                 -2.60069800   -0.70463900    1.35057900
 C                 -3.78429100   -0.49348400    2.08524500
 H                 -4.54544500    0.20576400    1.72245100
 C                 -3.98730600   -1.16065200    3.30284600
 H                 -4.90454000   -0.98447300    3.87799600
 C                 -3.01393800   -2.05293100    3.78004100
 H                 -3.17271400   -2.58253400    4.72775800
 C                 -1.83317200   -2.25896700    3.04864300
 H                 -1.08653100   -2.96007300    3.44134700
 C                  1.58987900   -1.59502200    1.82853100
 C                  2.59996900   -0.72476400    1.34295500
 C                  3.78943200   -0.52682400    2.07194400
 H                  4.55265800    0.17069200    1.71012100
 C                  3.99589700   -1.20520700    3.28269700
 H                  4.91780300   -1.03942000    3.85345200
 C                  3.02018700   -2.09573900    3.75851700
 H                  3.18188200   -2.63456000    4.70052400
 C                  1.83359500   -2.28832200    3.03300300
 H                  1.08554400   -2.98891100    3.42407200
 C                 -3.48730800   -0.61636000   -1.46926300
 H                 -3.28213700   -0.06673400   -2.41105400
 C                 -3.13364100   -2.09612300   -1.70498700
 H                 -3.25222800   -2.64622800   -0.75030200
 H                 -2.06710100   -2.17913100   -1.98339700
 C                 -4.02965000   -2.73230700   -2.77730900
 H                 -3.81788700   -2.25332300   -3.75494000
 H                 -3.77887500   -3.80400500   -2.89110800
 C                 -5.51802100   -2.55972100   -2.44381300
 H                 -6.14776800   -2.98751700   -3.24675700
 H                 -5.75125100   -3.12973900   -1.52136400
 C                 -5.86622000   -1.08168900   -2.21874700
 H                 -6.93241200   -0.97210900   -1.94313800
 H                 -5.72694700   -0.52448000   -3.16756000
 C                 -4.97719100   -0.45522900   -1.13063400
 H                 -5.18453400   -0.95875000   -0.16793900
 H                 -5.23729900    0.61068400   -0.99848600
 C                 -2.82924600    1.89046400   -0.02046100
 H                 -3.91625400    1.87201400    0.19030200
 C                 -2.59370600    2.70422800   -1.30762200
 H                 -3.15683200    2.26706700   -2.15234000
 H                 -1.51863000    2.63690600   -1.57633300
 C                 -2.97656000    4.18066800   -1.12482300
 H                 -2.76529300    4.74226500   -2.05452300
 H                 -4.07017700    4.25295900   -0.95510900
 C                 -2.23835600    4.80836600    0.06506100
 H                 -2.54557600    5.86279700    0.19808500
 H                 -1.15041800    4.82160100   -0.15006500
 C                 -2.48348700    4.00805100    1.35168500
 H                 -3.55562200    4.08128000    1.62671200
 H                 -1.91266900    4.44392800    2.19349200
 C                 -2.10489100    2.53106000    1.17690900
 H                 -2.32220300    1.96432600    2.09901300
 H                 -1.01435400    2.43933900    1.01033200
 C                  2.83765800    1.87763700   -0.00936200
 H                  3.92701800    1.84868500    0.18752200
 C                  2.59286200    2.70707600   -1.28456800
 H                  1.51276900    2.65701000   -1.53589600
 H                  3.13653100    2.27109300   -2.14259400
 C                  2.99794300    4.17645300   -1.09237300
 H                  4.09480700    4.23276400   -0.93831900
 H                  2.78025100    4.75065000   -2.01284900
 C                  2.28526700    4.80095000    0.11477100
 H                  1.19484600    4.83197600   -0.08528700
 H                  2.60918900    5.84941700    0.25511600
 C                  2.53619800    3.98311400    1.38925600
 H                  1.98283500    4.41765000    2.24330500
 H                  3.61281600    4.03832300    1.65059400
 C                  2.13500800    2.51331800    1.20343600
 H                  2.35545500    1.93372500    2.11671700
 H                  1.04151700    2.43931000    1.04880500
 C                  3.47377400   -0.62186500   -1.48019300
 H                  3.26651300   -0.06503800   -2.41732300
 C                  3.11070800   -2.09825900   -1.72337600
 H                  3.23183000   -2.65501100   -0.77284900
 H                  2.04207500   -2.17377900   -1.99606600
 C                  3.99701700   -2.73234800   -2.80498000
 H                  3.78197800   -2.24606100   -3.77828400
 H                  3.73983200   -3.80195400   -2.92407400
 C                  5.48824500   -2.56984600   -2.47934800
 H                  5.72406300   -3.14730500   -1.56220400
 H                  6.11087300   -2.99551600   -3.28895000
 C                  5.84563200   -1.09520900   -2.24656700
 H                  5.70370400   -0.53101500   -3.19085400
 H                  6.91400900   -0.99307500   -1.97661800
 C                  4.96644800   -0.47118300   -1.14904400
 H                  5.23330800    0.59237300   -1.01136700
 H                  5.17678800   -0.98226200   -0.19097000
 Rh                -0.00219900   -0.01316700   -0.69548900
113
Complex 12-Cy (Rh-NBE)
 Rh                 0.04679400    0.55186000    0.14539800
 Si                 0.08715200   -0.14810200   -2.06904000
 C                  1.66235400   -1.15661500   -2.50299100
 C                  2.61703600   -1.24609400   -1.46686600
 P                  2.18630000   -0.31129800    0.07934300
 C                  3.79361400   -2.00454300   -1.63682300
 C                  4.04353300   -2.64779200   -2.85711600
 C                  3.12343100   -2.52825000   -3.91284200
 C                  1.94393700   -1.79056900   -3.73243100
 H                  1.23582300   -1.71316900   -4.56662100
 H                  3.32365300   -3.02066900   -4.87270200
 H                  4.95585900   -3.24311700   -2.98562500
 H                  4.50891600   -2.11608100   -0.81559800
 C                 -1.44755600   -1.22273500   -2.50112700
 C                 -2.43608700   -1.29369700   -1.49173600
 P                 -2.12494200   -0.20474100   -0.01782100
 C                 -3.57171600   -2.11244700   -1.65755500
 C                 -3.74207400   -2.84794800   -2.83981600
 C                 -2.78847800   -2.75337600   -3.86680200
 C                 -1.65419800   -1.94510900   -3.69532100
 H                 -0.91763500   -1.88938400   -4.50590500
 H                 -2.92568100   -3.31955400   -4.79661200
 H                 -4.62085600   -3.49320200   -2.96076800
 H                 -4.32423300   -2.19309200   -0.86610300
 C                  0.10518400    1.30454800   -3.31893300
 H                 -0.77950100    1.95333700   -3.20909500
 H                  0.11367400    0.90290200   -4.35103300
 H                  1.01204300    1.92052200   -3.18572500
 C                  0.74386900    2.03002400    1.67135500
 H                  1.29761400    1.54529400    2.48295800
 C                 -0.67609300    2.06136800    1.62945800
 H                 -1.29844600    1.61399100    2.41022400
 C                 -1.04922400    3.44665800    1.09601800
 H                 -2.06644400    3.55969200    0.69330800
 C                  0.11757700    3.73335000    0.12796600
 C                  1.20664500    3.39979400    1.16865600
 H                  2.25026300    3.47143800    0.83039200
 C                  0.84345100    4.40871600    2.30510800
 H                  1.23699300    4.08123000    3.28351500
 H                  1.27359300    5.40449100    2.09074000
 C                 -0.71822600    4.44170100    2.25425300
 H                 -1.09152200    5.45429500    2.01380600
 H                 -1.18786000    4.13274300    3.20476600
 H                  0.13336700    3.04610800   -0.73653000
 H                  0.15018700    4.78271100   -0.21808700
 C                 -3.46392900    1.11508400   -0.20712100
 C                 -3.15074400    1.98450800   -1.43703400
 C                 -4.92544300    0.64235300   -0.23627600
 H                 -3.32107900    1.73877300    0.69561800
 C                 -4.12083200    3.16775700   -1.56115000
 H                 -3.22141300    1.35534700   -2.34591500
 H                 -2.10826700    2.33948500   -1.38274200
 C                 -5.89127600    1.83517300   -0.34086400
 H                 -5.07890700   -0.01656100   -1.11093100
 H                 -5.16806100    0.04725500    0.66198000
 C                 -5.58252000    2.70035100   -1.57026400
 H                 -3.89209300    3.74778400   -2.47525400
 H                 -3.96517500    3.85654900   -0.70607200
 H                 -6.93567300    1.47085300   -0.37551200
 H                 -5.80383200    2.45531300    0.57451400
 H                 -6.26772500    3.56797200   -1.61620700
 H                 -5.76603600    2.10314100   -2.48662700
 C                  3.60754400    0.92090700    0.22231200
 C                  5.02422100    0.38748300    0.48770000
 C                  3.59132300    1.82749200   -1.02345900
 H                  3.31617200    1.53527400    1.09344800
 C                  6.02621600    1.54726800    0.62835300
 H                  5.34494200   -0.25310600   -0.35344300
 H                  5.04529100   -0.23816000    1.39802200
 C                  4.60725000    2.97341400   -0.90761600
 H                  3.83132800    1.21345400   -1.91295000
 H                  2.57354400    2.22396400   -1.18466500
 C                  6.01905900    2.44766100   -0.61440100
 H                  7.04149200    1.14711800    0.81166700
 H                  5.75933000    2.15143800    1.51929500
 H                  4.60184700    3.57737000   -1.83468600
 H                  4.29778300    3.65374700   -0.08871200
 H                  6.72635200    3.28885200   -0.48613100
 H                  6.37811100    1.86356400   -1.48614300
 C                 -2.78005900   -1.26341900    1.39001700
 C                 -1.95569500   -2.54810500    1.54978400
 C                 -2.87966300   -0.52910900    2.73545000
 H                 -3.80493400   -1.54784300    1.08473000
 C                 -2.54960200   -3.46968400    2.62419600
 H                 -0.93165000   -2.25728400    1.83958800
 H                 -1.87138300   -3.07900500    0.58517500
 C                 -3.50001700   -1.43810800    3.80842500
 H                 -1.86107800   -0.23677500    3.05266000
 H                 -3.46658200    0.40158700    2.63821500
 C                 -2.70297000   -2.74085400    3.96681500
 H                 -1.91298000   -4.36692700    2.74227700
 H                 -3.54271500   -3.82969800    2.28680800
 H                 -3.55614100   -0.89955100    4.77326900
 H                 -4.54359000   -1.67814600    3.51997300
 H                 -3.18317700   -3.40069200    4.71378000
 H                 -1.69600300   -2.49859300    4.36283100
 C                  2.51343500   -1.60627000    1.40372900
 C                  2.14885400   -1.08481100    2.80397700
 C                  1.75726600   -2.90453200    1.06797300
 H                  3.59949600   -1.82137700    1.38069700
 C                  2.34761400   -2.16044400    3.88156100
 H                  1.08862200   -0.76572800    2.79242100
 H                  2.74648200   -0.18616600    3.04456900
 C                  1.91479200   -3.96682500    2.16588000
 H                  0.69151400   -2.65828200    0.92159600
 H                  2.11087200   -3.30845100    0.10480000
 C                  1.54502200   -3.42587200    3.55367500
 H                  2.05541000   -1.75970100    4.87075100
 H                  3.42437600   -2.41747300    3.95017800
 H                  1.29793200   -4.85147600    1.91765400
 H                  2.96804200   -4.31469000    2.18462200
 H                  1.70783600   -4.20068400    4.32648400
 H                  0.46469900   -3.18303500    3.57513300
115
TS18-Cy (NBA isomerization)
 Rh                 0.05307400   -0.18929100   -0.21831900
 H                  0.02778900    0.86180200    0.89107200
 C                  0.45792000   -2.34765700   -0.49062000
 C                 -0.43709200   -3.59134400   -0.31270800
 C                 -1.53344300   -3.37246700   -1.36991900
 H                 -2.22404100   -4.22781900   -1.49074200
 H                 -2.11230200   -2.45952000   -1.18736100
 C                 -0.54467000   -3.21348000   -2.54139600
 H                 -0.99056600   -3.02484200   -3.53422900
 C                  0.37417200   -2.07804700   -2.03071900
 H                  1.35465000   -2.08213900   -2.53695300
 H                 -0.08403700   -1.07964000   -2.29155600
 C                  0.25903600   -4.53496800   -2.45019800
 H                  1.26374100   -4.43600200   -2.90005100
 H                 -0.26380900   -5.34378400   -2.99242700
 C                  0.30570200   -4.81776000   -0.91243800
 H                  1.33705700   -4.89899400   -0.52417400
 H                 -0.21508300   -5.76357400   -0.66539200
 H                 -0.78795200   -3.76510500    0.71847400
 H                  1.48677500   -2.60899500   -0.19785800
 Si                 0.02476900    1.97350900   -1.06792600
 C                 -0.01552100    2.21668500   -2.96561400
 C                  1.66012600    2.82062800   -0.50900200
 C                 -1.51862100    2.84633900   -0.33626100
 H                 -0.91124600    1.75546300   -3.41521700
 H                  0.88050200    1.76642700   -3.42950200
 H                 -0.02156700    3.29655000   -3.21074000
 C                  2.65638100    1.98239100    0.05586300
 C                  1.95284800    4.19422700   -0.65258400
 C                 -2.47366700    2.00851400    0.30156200
 C                 -1.73870800    4.24020800   -0.33137900
 P                  2.28315900    0.16436600    0.18542800
 C                  3.88445300    2.52304300    0.48967600
 C                  3.17655900    4.73177500   -0.22649900
 H                  1.21280900    4.86471400   -1.10752300
 P                 -2.22923700    0.15255600    0.18511700
 C                 -3.58122600    2.58074000    0.96031800
 C                 -2.84435300    4.80532200    0.32139600
 H                 -1.02700700    4.90510100   -0.83674500
 C                  3.52842100   -0.65731800   -0.94800700
 C                  2.81707400   -0.24118100    1.93812000
 H                  4.64133700    1.87970600    0.95126100
 C                  4.14314000    3.89405600    0.35342600
 H                  3.37721300    5.80423800   -0.34159500
 C                 -2.87021500   -0.45224800    1.84179600
 C                 -3.58068400   -0.34048200   -1.03173800
 H                 -4.31061000    1.94847800    1.47630300
 C                 -3.76104700    3.97179400    0.98050300
 H                 -2.98696200    5.89315900    0.32552500
 H                  3.15768200   -1.69933300   -1.00267800
 C                  3.41748000   -0.04402200   -2.35707100
 C                  4.99477000   -0.70234900   -0.48834100
 H                  3.89733000   -0.00751400    2.00741900
 C                  2.61409400   -1.73203600    2.26139900
 C                  2.06650700    0.65079000    2.94472900
 H                  5.09768700    4.30832300    0.69999400
 H                 -3.86887200   -0.00415100    2.00514300
 C                 -3.01580200   -1.98260600    1.86266800
 C                 -1.93061900    0.01586000    2.96581100
 H                 -3.59273500   -1.44334100   -0.96178800
 C                 -3.16605400    0.03259800   -2.46425000
 C                 -5.00539900    0.14933500   -0.73083300
 H                 -4.61975100    4.40290100    1.50951300
 H                  3.75302700    1.01017400   -2.31688200
 H                  2.36201000   -0.02326300   -2.67855000
 C                  4.27599300   -0.81879300   -3.36637900
 C                  5.85401000   -1.48444100   -1.49696700
 H                  5.38727800    0.32867000   -0.40739000
 H                  5.08144600   -1.16154800    0.51195900
 H                  3.19710800   -2.36257600    1.56575400
 H                  1.55040600   -1.98186700    2.09242000
 C                  2.99568400   -2.05413300    3.71412600
 C                  2.44201300    0.31553000    4.39506300
 H                  2.26417300    1.71597900    2.73192500
 H                  0.98123000    0.49828800    2.80435400
 H                 -2.03541800   -2.42503300    1.61218300
 H                 -3.72478800   -2.32059200    1.08570300
 C                 -3.47486600   -2.48544200    3.24028500
 C                 -2.39482700   -0.47919000    4.34189200
 H                 -1.83626700    1.11693100    2.95580300
 H                 -0.92437200   -0.39031800    2.75274300
 H                 -3.11899700    1.13599600   -2.54577500
 H                 -2.14854600   -0.34151900   -2.67082400
 C                 -4.16234900   -0.51798100   -3.49474700
 C                 -6.00222500   -0.42078500   -1.75472200
 H                 -5.31218900   -0.13543800    0.29177000
 H                 -5.03153300    1.25345100   -0.77876700
 H                  3.86990400   -1.84517700   -3.47314400
 H                  4.20497800   -0.34629600   -4.36414800
 C                  5.74018300   -0.89707600   -2.91088400
 H                  6.90935800   -1.49253900   -1.16474500
 H                  5.51957000   -2.54152700   -1.51138800
 H                  2.80783200   -3.12500700    3.91948700
 H                  4.08378800   -1.89179500    3.85627200
 C                  2.22084800   -1.17164000    4.70184000
 H                  3.50833400    0.56867100    4.56584500
 H                  1.85368100    0.94730100    5.08722200
 H                 -4.49987800   -2.11225900    3.44103900
 H                 -3.53820700   -3.59011700    3.23308500
 C                 -2.53756300   -2.00742100    4.35800200
 H                 -1.67969200   -0.14846700    5.11898000
 H                 -3.37091500   -0.01556800    4.59161000
 H                 -4.11756300   -1.62590500   -3.47733800
 H                 -3.86314300   -0.20649800   -4.51337600
 C                 -5.59706100   -0.06253200   -3.19112100
 H                 -6.04060500   -1.52405200   -1.64956600
 H                 -7.02060600   -0.04764100   -1.53563800
 H                  6.33667700   -1.49489300   -3.62556200
 H                  6.17423400    0.12350200   -2.91325300
 H                  2.51580900   -1.40156500    5.74310700
 H                  1.13861000   -1.40102400    4.62018300
 H                 -1.53711500   -2.46311600    4.21155000
 H                 -2.90200800   -2.35427000    5.34346200
 H                 -5.66246000    1.03698300   -3.32056800
 H                 -6.30554700   -0.50765900   -3.91501200
115
TS20-Cy (reductive elimination)
 Rh                 0.04787800   -0.29657300   -0.36344000
 H                 -0.01696300   -1.45742000    0.72827400
 C                  0.48934400   -2.40399300   -0.70817600
 C                 -0.45631300   -3.60908300   -0.55210900
 C                 -1.55606900   -3.29239200   -1.58085900
 H                 -2.28997400   -4.10717900   -1.71513500
 H                 -2.08366200   -2.35648800   -1.34959000
 C                 -0.57685300   -3.14282500   -2.76154700
 H                 -1.02217100   -2.87734200   -3.73540300
 C                  0.41238200   -2.08309900   -2.21511800
 H                  1.39656400   -2.10984600   -2.71211000
 H                  0.00593400   -1.04072200   -2.40091500
 C                  0.15153500   -4.50836300   -2.74136800
 H                  1.13937000   -4.45704100   -3.23322700
 H                 -0.44249200   -5.27274500   -3.27372400
 C                  0.24756100   -4.82668500   -1.21484300
 H                  1.28923900   -4.93726600   -0.86374200
 H                 -0.28435000   -5.76283700   -0.96518400
 H                 -0.78338000   -3.80558100    0.48083800
 H                  1.50092100   -2.65067900   -0.35740800
 Si                 0.07280700    2.01654900   -0.97687800
 C                 -0.01361500    2.50412300   -2.83071300
 C                  1.69897000    2.83425800   -0.35736600
 C                 -1.39893700    2.86914000   -0.08591900
 H                 -0.91520800    2.09769600   -3.31986800
 H                  0.87448800    2.11879100   -3.36494400
 H                 -0.02780700    3.60542600   -2.94468200
 C                  2.64716400    1.97167000    0.24028400
 C                  2.01560200    4.20660200   -0.45762400
 C                 -2.36051500    2.01190300    0.50532600
 C                 -1.55259300    4.26291100    0.07216700
 P                  2.22170300    0.16657000    0.22638700
 C                  3.84752500    2.48397500    0.77489800
 C                  3.21526100    4.71741600    0.05954200
 H                  1.31633000    4.89522600   -0.94838000
 P                 -2.16275200    0.18456400    0.17175500
 C                 -3.41281000    2.55298400    1.27228400
 C                 -2.60218900    4.80035200    0.83249400
 H                 -0.83056400    4.94726000   -0.38978000
 C                  3.53899300   -0.57126200   -0.90463700
 C                  2.71945400   -0.36474300    1.95846900
 H                  4.56616300    1.82097700    1.26833000
 C                  4.12775900    3.85506200    0.69029700
 H                  3.43830100    5.78873100   -0.02079100
 C                 -2.85752900   -0.58402900    1.74108700
 C                 -3.55329000   -0.11809400   -1.08096900
 H                 -4.14803200    1.89885100    1.75188900
 C                 -3.52707000    3.94030100    1.44528900
 H                 -2.69317100    5.88652300    0.95843500
 H                  3.21414200   -1.62602500   -1.00710300
 C                  3.42724200    0.08467100   -2.29379800
 C                  4.99837100   -0.57705400   -0.42473100
 H                  3.78782100   -0.09877700    2.07997300
 C                  2.57360900   -1.88004800    2.17393400
 C                  1.89973500    0.42732300    2.99414000
 H                  5.06004700    4.25028000    1.11201900
 H                 -3.82599900   -0.08980900    1.94534900
 C                 -3.12382900   -2.08972900    1.58929200
 C                 -1.91706200   -0.31438000    2.92649000
 H                 -3.60806800   -1.22186800   -1.14425100
 C                 -3.13047000    0.40272100   -2.46266100
 C                 -4.95236100    0.39406100   -0.70745800
 H                 -4.34092700    4.34870800    2.05705700
 H                  3.71909000    1.14963000   -2.21094400
 H                  2.37514800    0.07695600   -2.62897500
 C                  4.33201900   -0.61563500   -3.31676300
 C                  5.90680600   -1.28501200   -1.44545900
 H                  5.34569000    0.46540500   -0.30000400
 H                  5.08915700   -1.06743600    0.56080800
 H                  3.20718600   -2.43786600    1.46000700
 H                  1.52696300   -2.16642000    1.95985400
 C                  2.91864200   -2.28333000    3.61546200
 C                  2.22708200    0.00581500    4.43332600
 H                  2.07166600    1.51028300    2.86356400
 H                  0.82833500    0.25750400    2.78972300
 H                 -2.18029400   -2.58718500    1.30510700
 H                 -3.84037000   -2.28011000    0.77085500
 C                 -3.64922700   -2.70475800    2.89621900
 C                 -2.44402500   -0.92537800    4.23164900
 H                 -1.74623000    0.77083700    3.04253300
 H                 -0.93512900   -0.76088600    2.68678700
 H                 -3.01827300    1.50316000   -2.41008300
 H                 -2.13581500   -0.00181600   -2.72053700
 C                 -4.16059600    0.04332300   -3.54269000
 C                 -5.98389200    0.01741100   -1.78504600
 H                 -5.27008700   -0.00709600    0.27192200
 H                 -4.92178500    1.49463300   -0.60725500
 H                  3.97156800   -1.65359900   -3.46922000
 H                  4.25798700   -0.10980300   -4.29808400
 C                  5.79090300   -0.65101400   -2.83909900
 H                  6.95670300   -1.26178100   -1.09645100
 H                  5.61834900   -2.35425100   -1.50528400
 H                  2.77889800   -3.37368400    3.74274200
 H                  3.99137200   -2.07795300    3.80855500
 C                  2.06566200   -1.50779500    4.62858200
 H                  3.27191800    0.29229800    4.67191500
 H                  1.58034900    0.55940300    5.14037400
 H                 -4.64592600   -2.27565000    3.12546600
 H                 -3.79875800   -3.79333000    2.76444900
 C                 -2.70039500   -2.42996400    4.07096000
 H                 -1.72179500   -0.74037300    5.04955400
 H                 -3.38769400   -0.42084900    4.52310400
 H                 -4.18197400   -1.05868400   -3.66643000
 H                 -3.84915500    0.46395300   -4.51767300
 C                 -5.56497500    0.53720100   -3.16716100
 H                 -6.08305900   -1.08654900   -1.82440200
 H                 -6.97960500    0.41320400   -1.50820200
 H                  6.42378900   -1.19594200   -3.56491700
 H                  6.18104600    0.38623900   -2.79635800
 H                  2.33247900   -1.79745200    5.66260600
 H                  0.99952300   -1.78066300    4.48864300
 H                 -1.73390900   -2.94080400    3.88223300
 H                 -3.10710800   -2.85932600    5.00613100
 H                 -5.56562900    1.64612700   -3.15056400
 H                 -6.30129300    0.23273800   -3.93496000
117
TS22-Cy (sigma-bond metathesis)
 Rh                 0.00779000    0.07905000    0.24829400
 H                  0.03838100   -1.50406000    0.25231100
 H                 -0.00630500    0.27808900    2.00480000
 H                 -0.04019700    1.14905200    1.55934700
 H                  1.78182200    2.46020700    1.87865200
 C                  1.22662400    3.16052300    1.22385500
 C                  0.57649100    4.26254300    2.09040300
 C                 -0.68883000    3.53231000    2.58697000
 C                 -1.19471200    3.20800100    1.16482100
 C                  0.01239800    2.47422900    0.52307300
 H                  0.02856400    2.65089300   -0.56082500
 H                 -2.14345800    2.65840400    1.12320500
 C                 -1.28032700    4.62835200    0.55091300
 H                 -1.26936400    4.59866300   -0.55276800
 H                 -2.21531300    5.13552900    0.85726400
 C                 -0.02617900    5.34122000    1.15630700
 H                 -0.31334300    6.24217500    1.72817600
 H                  0.69743400    5.65962400    0.38433300
 H                 -0.46535100    2.63430600    3.19157900
 H                 -1.37888100    4.18131700    3.15775500
 H                  1.24392900    4.66908300    2.87080100
 H                  1.95543300    3.57797700    0.50777200
 Si                 0.02125800   -0.33821200   -2.06410000
 C                 -0.00419400    1.00331100   -3.42922300
 C                 -1.50721600   -1.46345700   -2.40365900
 C                  1.60448400   -1.38336500   -2.40376900
 H                  0.89474100    1.64091200   -3.37590400
 H                 -0.89316500    1.65027200   -3.33827700
 H                 -0.02719800    0.52956900   -4.42938500
 C                 -2.47095000   -1.56775700   -1.36941800
 C                 -1.71987700   -2.20765300   -3.58322500
 C                  2.57385700   -1.43897400   -1.37087100
 C                  1.86124700   -2.10023600   -3.59138800
 P                 -2.24153400   -0.43678600    0.07765000
 C                 -3.57289600   -2.43671600   -1.49698700
 C                 -2.82037500   -3.06839800   -3.71715300
 H                 -1.01051400   -2.12660000   -4.41572200
 P                  2.27788700   -0.34070200    0.09046500
 C                  3.72919800   -2.23380200   -1.51060000
 C                  3.01526100   -2.88566600   -3.73766300
 H                  1.14648600   -2.05544000   -4.42200500
 C                 -3.54512500    0.88763200   -0.24900800
 C                 -2.94287100   -1.37382000    1.54035300
 H                 -4.30263500   -2.53410100   -0.68634800
 C                 -3.74062600   -3.19555400   -2.66470500
 H                 -2.95628500   -3.64844900   -4.63845500
 C                  3.00715300   -1.27467200    1.54104400
 C                  3.51545000    1.05347500   -0.20654400
 H                  4.46516900   -2.29579300   -0.70200700
 C                  3.94445600   -2.96448200   -2.68854800
 H                  3.18653600   -3.44433600   -4.66625200
 H                 -3.50165300    1.52403500    0.65451400
 C                 -3.13254600    1.74647500   -1.45552200
 C                 -4.99434100    0.39629000   -0.39952200
 H                 -3.98131300   -1.64449900    1.26956700
 C                 -2.99236600   -0.48740000    2.79815200
 C                 -2.16347800   -2.67261800    1.80973800
 H                 -4.59287600   -3.87998200   -2.75473600
 H                  4.05811400   -1.49395000    1.27410700
 C                  3.00902600   -0.41252300    2.81617600
 C                  2.28783700   -2.61427400    1.77565200
 H                  3.34799600    1.73504700    0.64552700
 C                  3.14719600    1.80579800   -1.49691300
 C                  5.00060900    0.65254800   -0.21421400
 H                  4.83968100   -3.59017100   -2.78837500
 H                 -3.12530200    1.10621600   -2.35893200
 H                 -2.10376500    2.11665200   -1.32271800
 C                 -4.09811600    2.92048400   -1.66983700
 C                 -5.95774100    1.57886100   -0.60195600
 H                 -5.06134900   -0.27614800   -1.27449900
 H                 -5.30554500   -0.19182700    0.48221200
 H                 -3.59938900    0.41741300    2.61355900
 H                 -1.96639200   -0.13842300    3.02405200
 C                 -3.55302600   -1.25538000    4.00609300
 C                 -2.74485700   -3.43569000    3.00844600
 H                 -2.15709300   -3.30841000    0.90632600
 H                 -1.10924500   -2.41548700    2.01673400
 H                  1.96746600   -0.11282800    3.04174500
 H                  3.57657000    0.52186900    2.65285800
 C                  3.59580500   -1.17926700    4.01225100
 C                  2.89516400   -3.37345900    2.96387600
 H                  2.32179100   -3.22946000    0.85870900
 H                  1.22035800   -2.41462800    1.97695400
 H                  3.23416500    1.11014800   -2.35383300
 H                  2.09405300    2.12510000   -1.45524500
 C                  4.05931500    3.01818800   -1.73226700
 C                  5.90346900    1.87898100   -0.43426000
 H                  5.27880900    0.15054100    0.72925400
 H                  5.18069700   -0.07182500   -1.03027800
 H                 -4.02025800    3.61297800   -0.80775700
 H                 -3.79402000    3.49784900   -2.56332700
 C                 -5.54836100    2.43850600   -1.80525100
 H                 -6.99057500    1.20210800   -0.72727500
 H                 -5.95978200    2.20685300    0.31212100
 H                 -3.53554300   -0.60666200    4.90223000
 H                 -4.61751100   -1.50279900    3.81713800
 C                 -2.77375500   -2.55259900    4.26328300
 H                 -3.77613600   -3.76856500    2.77137200
 H                 -2.15271400   -4.35206000    3.19240600
 H                  4.67157100   -1.37469900    3.82608200
 H                  3.54325400   -0.55130800    4.92168200
 C                  2.87417800   -2.51544500    4.23636000
 H                  2.34509100   -4.31985300    3.12509800
 H                  3.94247100   -3.65314500    2.72854000
 H                  3.88247500    3.76553300   -0.93242000
 H                  3.79005300    3.50917600   -2.68649800
 C                  5.54009200    2.61856000   -1.72817500
 H                  5.79361200    2.57079400    0.42547300
 H                  6.96392800    1.56346400   -0.45143000
 H                 -6.23514500    3.29881800   -1.91658900
 H                 -5.64515500    1.83427400   -2.73020100
 H                 -3.21215600   -3.10269500    5.11729400
 H                 -1.73258500   -2.29939700    4.55011800
 H                  1.82041100   -2.31560400    4.51941300
 H                  3.33043400   -3.06268900    5.08284000
 H                  5.73952300    1.95359400   -2.59315000
 H                  6.18377100    3.50890600   -1.85877600
48
SI-TS1 (H-H-H Sigma-bond metathesis)
 Rh                -0.00346400   -1.52192200   -0.07968700
 Si                 0.00065400    0.72523900    0.70085800
 C                  1.63465700    1.48844800    0.08090400
 C                  2.66399900    0.56970300   -0.22474400
 P                  2.26902100   -1.23073200   -0.08306500
 C                  3.22105900   -1.75532500    1.39482500
 H                  3.10860400   -2.83585000    1.52185800
 H                  2.80834200   -1.25303800    2.27318400
 H                  4.28105700   -1.50239700    1.29098100
 C                  3.18880900   -2.01662400   -1.46071900
 H                  4.26298500   -1.81437400   -1.41192400
 H                  3.02098300   -3.09589800   -1.40490800
 H                  2.78720400   -1.64742000   -2.40768400
 C                  3.93898000    1.02370200   -0.58727200
 C                  4.19897300    2.39130200   -0.67719300
 C                  3.19054100    3.31095000   -0.38022900
 C                  1.92875300    2.85871000    0.00955600
 H                  1.16368300    3.59007700    0.26066500
 H                  3.39045000    4.37775700   -0.44793600
 H                  5.18495500    2.73771800   -0.97669300
 H                  4.73427600    0.31692300   -0.81052000
 C                 -1.62573800    1.49408100    0.06681000
 C                 -2.66242600    0.57771900   -0.22170200
 P                 -2.27563900   -1.22335500   -0.06473100
 C                 -3.21817400   -1.73173200    1.42489200
 H                 -3.10910300   -2.81164300    1.55991200
 H                 -4.27794600   -1.47543900    1.32681600
 H                 -2.79708900   -1.22409700    2.29609000
 C                 -3.21019000   -2.01723200   -1.42779300
 H                 -4.28321100   -1.81107300   -1.37103900
 H                 -3.04530100   -3.09655200   -1.36459700
 H                 -2.81596400   -1.65699900   -2.38127000
 C                 -3.93531000    1.03473400   -0.58732500
 C                 -4.18546500    2.40252700   -0.70062900
 C                 -3.16826800    3.31945700   -0.42642600
 C                 -1.90868500    2.86487500   -0.03191800
 H                 -1.13586300    3.59499900    0.19790000
 H                 -3.35945600    4.38629200   -0.51561600
 H                 -5.16994500    2.75098300   -1.00268400
 H                 -4.73617400    0.32996500   -0.79646000
 C                 -0.00591700    1.08722400    2.56588600
 H                 -0.89661300    0.65944500    3.03968100
 H                 -0.00299800    2.16907000    2.75318300
 H                  0.87894900    0.65338900    3.04522400
 H                 -0.00694500   -0.67475200   -1.45735700
 H                 -0.00521100   -3.17249200    0.00097800
 H                 -0.01107600   -1.97406000   -1.63854700
 H                  0.00382300   -1.79120200    1.51005000
48
SI-2, Rh-H-H-H2 complex
 Rh                -0.00332700   -1.52366700   -0.13633300
 Si                 0.00050500    0.70567700    0.66857700
 C                  1.63461000    1.49492600    0.07572900
 C                  2.67354400    0.57668000   -0.20027300
 P                  2.26697200   -1.22430100   -0.06092700
 C                  3.16875200   -1.74858900    1.44897700
 H                  3.06234900   -2.83088200    1.56598000
 H                  2.72316900   -1.25508900    2.31598500
 H                  4.22935100   -1.48595500    1.38286400
 C                  3.24298900   -2.01147400   -1.40286000
 H                  4.31429200   -1.80702200   -1.31406600
 H                  3.07437000   -3.09079000   -1.35231100
 H                  2.88070500   -1.64441200   -2.36678800
 C                  3.95522600    1.03122400   -0.53789400
 C                  4.21284800    2.39897800   -0.63484500
 C                  3.19456300    3.31798700   -0.37071300
 C                  1.92572700    2.86543600   -0.00432900
 H                  1.15324400    3.59693200    0.22254000
 H                  3.39268400    4.38478400   -0.44500000
 H                  5.20428200    2.74608500   -0.91513100
 H                  4.75771700    0.32526900   -0.73672400
 C                 -1.62658100    1.49989700    0.06222400
 C                 -2.67176000    0.58380500   -0.19805000
 P                 -2.27242600   -1.21760500   -0.04313200
 C                 -3.16291500   -1.72546200    1.47901900
 H                 -3.05985100   -2.80718000    1.60412000
 H                 -4.22301600   -1.45918400    1.41970500
 H                 -2.70808200   -1.22678200    2.33814100
 C                 -3.26383000   -2.01327500   -1.36871000
 H                 -4.33357900   -1.80447500   -1.27127200
 H                 -3.09833400   -3.09265600   -1.31003800
 H                 -2.90948900   -1.65615100   -2.33931000
 C                 -3.95144000    1.04092600   -0.53925900
 C                 -4.20063500    2.40859700   -0.65815400
 C                 -3.17495900    3.32502000   -0.41489400
 C                 -1.90809800    2.87055900   -0.04373200
 H                 -1.12904700    3.60086900    0.16334400
 H                 -3.36561600    4.39159700   -0.50924800
 H                 -5.19068500    2.75738800   -0.94121400
 H                 -4.75855500    0.33687500   -0.72546800
 C                 -0.00606000    1.01725300    2.54684200
 H                 -0.89666500    0.57703500    3.00957900
 H                 -0.00228200    2.09267500    2.76759400
 H                  0.87784500    0.56944600    3.01522300
 H                 -0.00845700   -0.75527300   -1.73822600
 H                 -0.00515500   -3.18441400   -0.40074600
 H                 -0.01105100   -1.59410300   -1.90120300
 H                  0.00242500   -1.96539300    1.36300000
65
SI-TS3 (Rh-NBA H-H-H sigma-bond metathesis)
 Rh                -0.52183100   -0.17894500    0.85723200
 Si                 1.11919000    0.15375000   -0.80508900
 C                  1.79558900    1.92528900   -0.58218700
 C                  1.02187100    2.81021200    0.19661200
 P                 -0.51243000    2.14763900    0.97966000
 C                 -1.80496600    3.32075600    0.37501500
 H                 -2.78495500    2.99455600    0.73205900
 H                 -1.81721600    3.35314800   -0.71538500
 H                 -1.59995100    4.32649000    0.75405000
 C                 -0.37465300    2.71563200    2.72723600
 H                 -0.25178200    3.80078300    2.78875500
 H                 -1.28632900    2.42404900    3.25702600
 H                  0.47996300    2.22394900    3.19652300
 C                  1.40019100    4.15271500    0.34124300
 C                  2.55575000    4.62869700   -0.27600100
 C                  3.33084000    3.76534400   -1.05486900
 C                  2.94512500    2.43373600   -1.21015400
 H                  3.55039100    1.78548200   -1.83990400
 H                  4.22988700    4.13327600   -1.54389700
 H                  2.84848100    5.66859600   -0.15404300
 H                  0.79857900    4.83487000    0.93695100
 C                  2.42264500   -1.21917600   -0.52292400
 C                  1.96024000   -2.37284000    0.14640700
 P                  0.21623000   -2.34371300    0.74085700
 C                 -0.60548600   -3.60029900   -0.31942900
 H                 -1.65394800   -3.69715500   -0.02537900
 H                 -0.10146000   -4.56559500   -0.21228100
 H                 -0.56084600   -3.28736800   -1.36486800
 C                  0.26696100   -3.19943900    2.36457300
 H                  0.68519900   -4.20714300    2.28715500
 H                 -0.75546700   -3.26183600    2.74791900
 H                  0.86729800   -2.60494100    3.05762400
 C                  2.79505300   -3.48483600    0.32057300
 C                  4.11001300   -3.45300000   -0.14346800
 C                  4.58629600   -2.31524400   -0.79943500
 C                  3.74363300   -1.21997100   -0.99705600
 H                  4.13039900   -0.35146100   -1.52501700
 H                  5.61216500   -2.28535000   -1.15946200
 H                  4.76052400   -4.31085800    0.00771900
 H                  2.43220500   -4.37734800    0.82477600
 C                  0.72471100    0.02385000   -2.66115300
 H                  0.27187700   -0.94571400   -2.89695000
 H                  1.64437300    0.12346200   -3.25219400
 H                  0.02910900    0.81011400   -2.97062900
 H                  0.67698600   -0.00169100    2.03901300
 C                 -2.05842700   -0.60647800   -0.64120700
 C                 -3.37043100   -1.15073400   -0.02730000
 C                 -4.16896100    0.14269000    0.21147200
 H                 -5.19533700   -0.03038000    0.55814000
 H                 -3.66019100    0.81971700    0.90273500
 C                 -4.10278300    0.59104900   -1.26309600
 H                 -4.57447300    1.55061300   -1.49977900
 C                 -2.58375700    0.54729900   -1.55015800
 H                 -2.39483300    0.34568300   -2.61238000
 H                 -2.11245200    1.50196700   -1.32943400
 C                 -4.75154000   -0.61667800   -1.97093500
 H                 -5.84526500   -0.56087100   -1.91551500
 H                 -4.47500600   -0.66676600   -3.03003600
 C                 -4.20893100   -1.82627800   -1.14504200
 H                 -3.59847700   -2.50615500   -1.75004700
 H                 -5.03113200   -2.41405900   -0.71772700
 H                 -3.22242900   -1.78815800    0.84599600
 H                 -1.61524800   -1.37357400   -1.27809700
 H                 -1.62784500   -0.37623300    2.15719000
 H                 -0.36996900   -0.19674400    2.47511800
65
SI-4, Rh-NBA-H-H2 complex
 Rh                -0.50273300   -0.24430700    0.88936100
 Si                 1.08883900    0.25932700   -0.79943100
 C                  1.55397500    2.10331200   -0.59612600
 C                  0.67890700    2.90263800    0.17087200
 P                 -0.72538700    2.06745700    1.04384600
 C                 -2.18636900    3.10339600    0.59707700
 H                 -3.08049600    2.66947800    1.05239900
 H                 -2.32358700    3.14256500   -0.48430900
 H                 -2.05055600    4.12215300    0.97203000
 C                 -0.48532300    2.62151200    2.78702000
 H                 -0.46734500    3.71299400    2.85969100
 H                 -1.30852700    2.22675300    3.38925400
 H                  0.45528900    2.22013800    3.17014200
 C                  0.88496500    4.28644100    0.27444300
 C                  1.96590900    4.88897700   -0.36695500
 C                  2.84314900    4.11035700   -1.12662500
 C                  2.62832800    2.73714800   -1.24359200
 H                  3.30595100    2.15281100   -1.86244900
 H                  3.68580000    4.57657700   -1.63207200
 H                  2.12254300    5.96108900   -0.27695600
 H                  0.20700200    4.90357400    0.85910100
 C                  2.52373200   -0.97857400   -0.51346400
 C                  2.16371100   -2.18266800    0.13354200
 P                  0.41982400   -2.33800800    0.73565500
 C                 -0.27881800   -3.64887500   -0.34564200
 H                 -1.30400400   -3.86839200   -0.03605600
 H                  0.33113600   -4.55396000   -0.26824000
 H                 -0.28717400   -3.31234000   -1.38446100
 C                  0.58175700   -3.22897100    2.33556700
 H                  1.10872400   -4.18189700    2.22772900
 H                 -0.42400500   -3.41265700    2.72356900
 H                  1.11885200   -2.59345600    3.04422300
 C                  3.09648600   -3.21713900    0.28846500
 C                  4.40511600   -3.05880400   -0.16704000
 C                  4.78109800   -1.86836400   -0.79428600
 C                  3.84347200   -0.85027900   -0.97468900
 H                  4.15131800    0.06007700   -1.48455600
 H                  5.80172400   -1.73906700   -1.14735900
 H                  5.12844000   -3.85905400   -0.03135500
 H                  2.81214300   -4.14884000    0.77089700
 C                  0.73526400    0.07992100   -2.66282900
 H                  0.36953600   -0.92568200   -2.90037700
 H                  1.65472400    0.25014000   -3.23781000
 H                 -0.01498400    0.80494500   -2.99348200
 H                  0.93009200    0.09434500    1.92164100
 C                 -1.95143500   -0.76539600   -0.60885200
 C                 -3.22614300   -1.44640700   -0.05972200
 C                 -4.16390500   -0.24735900    0.15713800
 H                 -5.18134200   -0.53321400    0.45017700
 H                 -3.76081600    0.46243400    0.88323800
 C                 -4.07409800    0.23656000   -1.30402800
 H                 -4.62954800    1.14779300   -1.54860100
 C                 -2.54734300    0.35807400   -1.51046900
 H                 -2.27826000    0.20818900   -2.56291000
 H                 -2.19178000    1.35083500   -1.24395100
 C                 -4.55482300   -1.01577900   -2.06618800
 H                 -5.64960700   -1.07499900   -2.06834900
 H                 -4.22122900   -1.01414600   -3.10992600
 C                 -3.93196200   -2.17973800   -1.23257200
 H                 -3.22702800   -2.78263800   -1.81572100
 H                 -4.70845100   -2.85579400   -0.85446300
 H                 -3.05362800   -2.08231200    0.80821300
 H                 -1.41146000   -1.46359100   -1.24793700
 H                 -1.67734400   -0.55897800    2.05211600
 H                  0.31665100   -0.12425900    2.45892500
63
SI-TS5 (H2-binding to 12)
 Rh                -0.59789800   -0.18301100   -0.34248100
 Si                 1.39096200    0.17501700    0.72056800
 C                  2.63554000   -1.22056200    0.30119500
 C                  2.04471600   -2.39633800   -0.20181900
 P                  0.21817900   -2.32873100   -0.40634200
 C                 -0.33665900   -3.55120800    0.86466700
 H                 -1.42212900   -3.67593000    0.81268200
 H                 -0.07753200   -3.16618000    1.85481200
 H                  0.14649000   -4.52290500    0.71957700
 C                 -0.08774700   -3.26231900   -1.96742300
 H                  0.30208400   -4.28387400   -1.91765100
 H                 -1.16536600   -3.29980300   -2.15100300
 H                  0.38777600   -2.72969100   -2.79477400
 C                  2.81588400   -3.53179300   -0.48000000
 C                  4.19697000   -3.50054900   -0.28535800
 C                  4.80035200   -2.34269300    0.21339300
 C                  4.02279900   -1.22291400    0.51626800
 H                  4.51366900   -0.34200200    0.92211500
 H                  5.87666100   -2.31597900    0.36866100
 H                  4.80006100   -4.37449100   -0.51948000
 H                  2.35015700   -4.43985700   -0.85591000
 C                  2.08149800    1.90735600    0.31155500
 C                  1.13437300    2.78549300   -0.24676700
 P                 -0.55875100    2.08802600   -0.50480500
 C                 -1.53723700    3.22627000    0.58001200
 H                 -2.60545100    3.09299700    0.39754600
 H                 -1.26760900    4.27028200    0.39309900
 H                 -1.32471900    2.98107800    1.62411600
 C                 -1.00497500    2.73292100   -2.17863400
 H                 -0.93218000    3.82376400   -2.22325800
 H                 -2.02887300    2.43379300   -2.41896400
 H                 -0.32973300    2.29191400   -2.91580500
 C                  1.47294600    4.11293300   -0.54179100
 C                  2.76814300    4.57309600   -0.30469900
 C                  3.71815400    3.71482800    0.25646900
 C                  3.36964600    2.40080200    0.57341200
 H                  4.11698600    1.75842400    1.03256700
 H                  4.72675400    4.07354800    0.44968100
 H                  3.03527000    5.59781800   -0.55189800
 H                  0.73649100    4.79472400   -0.96140600
 C                  1.30975400    0.14904000    2.63105500
 H                  0.65137000    0.94502800    2.99911400
 H                  2.30644400    0.29728100    3.06883000
 H                  0.91801200   -0.81073500    2.98852300
 H                 -0.73123800   -0.26807900   -2.33567500
 H                 -1.42988100   -0.42432900   -2.65462700
 C                 -2.57404000   -0.63890300    0.91054700
 H                 -1.98936500   -1.07263100    1.71620300
 C                 -3.01114200   -1.31720500   -0.20731600
 H                 -2.76636900   -2.33912500   -0.47137700
 C                 -4.29076100   -0.64726100   -0.67299400
 H                 -4.59328100   -0.83162200   -1.70585100
 C                 -4.04103500    0.81531800   -0.26265500
 C                 -3.60083800    0.45610800    1.17193200
 H                 -3.27789600    1.27133700    1.81909300
 C                 -4.88045200   -0.29603600    1.67185100
 H                 -4.65393800   -0.96638900    2.50639700
 H                 -5.63270200    0.42343000    2.01340000
 C                 -5.36286100   -1.05498700    0.39816100
 H                 -6.35716400   -0.71621600    0.08559100
 H                 -5.40540600   -2.13918400    0.53779800
 H                 -3.25044100    1.27749600   -0.85422300
 H                 -4.94461100    1.43353300   -0.29336200
 65
SI-TS6 (H2-binding to 17)
 Rh                -0.52199200   -0.08851000    0.61433900
 Si                 1.18755300    0.09277600   -0.83197100
 C                  2.04597300    1.75585600   -0.46686700
 C                  1.29116400    2.70358000    0.25447600
 P                 -0.41339300    2.20635400    0.73697700
 C                 -1.41176100    3.44147800   -0.21338100
 H                 -2.47710300    3.29548000   -0.01563400
 H                 -1.23089800    3.31627800   -1.28339800
 H                 -1.12667800    4.45756300    0.07781400
 C                 -0.64083300    2.86100800    2.44251000
 H                 -0.46543800    3.94022000    2.48522200
 H                 -1.66821200    2.65944900    2.76079900
 H                  0.04540800    2.34236000    3.11459100
 C                  1.81605100    3.97028400    0.53655200
 C                  3.10590700    4.30352400    0.12146800
 C                  3.86391000    3.37703800   -0.59773200
 C                  3.33070600    2.12129700   -0.89609900
 H                  3.93447300    1.41975400   -1.46650700
 H                  4.86846800    3.63358500   -0.92591800
 H                  3.51640100    5.28247300    0.35637500
 H                  1.22874700    4.70274100    1.08546200
 C                  2.33120100   -1.40915600   -0.55339300
 C                  1.80039500   -2.47523000    0.20164800
 P                  0.07460100   -2.27728300    0.79367800
 C                 -0.81220300   -3.60525000   -0.12624300
 H                 -1.86330400   -3.61388400    0.17639600
 H                 -0.36528600   -4.58360100    0.07546100
 H                 -0.76002300   -3.39838000   -1.19792700
 C                  0.06387800   -2.95978900    2.50029600
 H                  0.41630400   -3.99557000    2.52428800
 H                 -0.96116500   -2.92499300    2.88141700
 H                  0.69678900   -2.33432300    3.13328200
 C                  2.54649500   -3.63855300    0.42590600
 C                  3.83644800   -3.75241300   -0.09243700
 C                  4.37178600   -2.71135500   -0.85482000
 C                  3.62005300   -1.55824500   -1.08857900
 H                  4.05194700   -0.76861600   -1.69880600
 H                  5.37407600   -2.79998800   -1.26732400
 H                  4.41960800   -4.65115100    0.09222900
 H                  2.12958800   -4.45920100    1.00509600
 C                  0.76375500    0.09816200   -2.67817600
 H                  0.24659300   -0.82689000   -2.95428900
 H                  1.67855600    0.18075900   -3.27993100
 H                  0.10992500    0.94179800   -2.92178000
 H                  0.63830400    0.09584400    1.79189200
 C                 -2.15261000   -0.52616300   -0.74743400
 C                 -3.37661100   -0.83056000    0.16008900
 C                 -4.04164000    0.55476000    0.27715500
 H                 -5.00814600    0.53546400    0.79615100
 H                 -3.39208000    1.29553100    0.75300600
 C                 -4.18093900    0.74232300   -1.24722700
 H                 -4.63899000    1.68098600   -1.57714400
 C                 -2.72784000    0.53892100   -1.73073500
 H                 -2.70775400    0.19415600   -2.77380300
 H                 -2.17655100    1.48008900   -1.70578700
 C                 -4.99735200   -0.51343700   -1.62787100
 H                 -6.06799700   -0.34912400   -1.45884800
 H                 -4.86487800   -0.77648200   -2.68303300
 C                 -4.43941300   -1.60635400   -0.66106200
 H                 -3.99383800   -2.45255000   -1.19510200
 H                 -5.23219700   -2.00305300   -0.01286400
 H                 -3.13721700   -1.32065900    1.11060700
 H                 -1.89299600   -1.42480500   -1.31457200
 H                 -2.05165600   -0.18543500    3.41617800
 H                 -1.36611800   -0.12816300    3.11067900
17
NBE
 C                  0.22242800    0.25360600    1.12802900
 C                 -1.12629300    0.78512600    0.67138300
 H                 -1.96653100    0.98692700    1.32904800
 C                 -1.12629300    0.78512600   -0.67138300
 H                 -1.96653100    0.98692700   -1.32904800
 C                  0.22242800    0.25360600   -1.12802900
 H                  0.51071400    0.47930400   -2.15657200
 C                  0.22242800   -1.27598000   -0.77897100
 H                 -0.64544400   -1.78698300   -1.20457100
 H                  1.12470400   -1.75338500   -1.17589700
 C                  0.22242800   -1.27598000    0.77897100
 H                  1.12470400   -1.75338500    1.17589700
 H                 -0.64544400   -1.78698300    1.20457100
 C                  1.13195900    0.79345300    0.00000000
 H                  1.20451200    1.88529100    0.00000000
 H                  2.13409800    0.34923400    0.00000000
 H                  0.51071400    0.47930400    2.15657200
19
NBA
 C                  0.00000000    1.13160000    0.34074700
 C                  1.25286400   -0.78185800   -0.49335300
 C                 -1.25286400   -0.78185800   -0.49335300
 C                  0.00000000   -1.13160000    0.34074700
 C                 -1.25286400    0.78185800   -0.49335300
 C                  1.25286400    0.78185800   -0.49335300
 H                  1.19965900   -1.20296400   -1.50299700
 H                 -1.19965900   -1.20296400   -1.50299700
 H                 -2.15839800    1.17555500   -0.01851100
 H                  2.15839800    1.17555500   -0.01851100
 H                  0.00000000    2.15246400    0.73297800
 H                  2.15839800   -1.17555500   -0.01851100
 H                 -2.15839800   -1.17555500   -0.01851100
 H                  0.00000000   -2.15246400    0.73297800
 H                 -1.19965900    1.20296400   -1.50299700
 H                  1.19965900    1.20296400   -1.50299700
 C                  0.00000000    0.00000000    1.38762500
 H                  0.89314100    0.00000000    2.02291900
 H                 -0.89314100    0.00000000    2.02291900
2
H2
 H                  0.00000000    0.00000000    0.37303500
 H                  0.00000000    0.00000000   -0.37303500 
