25
1   SCF Done:  E(RM06) =  -539.380797473 
 C                 -1.99681500    0.83335500   -0.17844100
 C                 -3.00934200   -0.19682400    0.14987700
 O                 -2.76495400    0.17188500   -1.21422400
 H                 -2.27731500    1.87677200   -0.02758500
 H                 -2.63204500   -1.19032700    0.40371000
 C                 -4.36150200    0.15695800    0.72241900
 C                 -5.46843400   -0.77160600    0.20908300
 H                 -4.59648200    1.19744500    0.46618100
 H                 -4.30002200    0.10003300    1.81795100
 H                 -6.43931200   -0.49588000    0.63588600
 H                 -5.54969000   -0.71434900   -0.88216400
 H                 -5.26998400   -1.81657400    0.47779200
 C                 -0.58249400    0.56330700   -0.12333000
 C                  0.61371000    0.36058800   -0.07344600
 C                  2.01856500    0.11133800   -0.00634100
 C                  2.92907300    1.17764100    0.13521600
 C                  2.51439200   -1.20576300   -0.08070100
 C                  4.29781600    0.92792200    0.20239900
 H                  2.55195600    2.19433000    0.19105700
 C                  3.88499500   -1.44506800   -0.01568900
 H                  1.81620200   -2.02998700   -0.19077000
 C                  4.78033000   -0.38147200    0.12681100
 H                  4.99031200    1.75816000    0.31217000
 H                  4.25538000   -2.46489700   -0.07564400
 H                  5.84887400   -0.57206100    0.17807500

47
Cat-Pd0   SCF Done:  E(RM06) =  -1624.02277526
 Pd                 2.31317200   -0.00074400   -0.47797600
 P                  1.62272500   -2.12212800    0.10284000
 P                  1.62384100    2.12140300    0.10286800
 C                 -0.21562300   -2.26766200   -0.12459900
 C                 -0.21444200    2.26768500   -0.12438600
 C                 -1.07105300   -1.17870700    0.13774400
 C                 -0.81719100   -3.44054800   -0.60821400
 C                 -1.07043000    1.17915000    0.13785900
 C                 -0.81544000    3.44098200   -0.60776100
 C                 -2.45887700   -1.23225100   -0.05493600
 O                 -0.51383400    0.00005100    0.60909300
 C                 -2.19156700   -3.51517600   -0.82930100
 H                 -0.20552200   -4.30727900   -0.83355900
 C                 -2.45824600    1.23342600   -0.05477000
 C                 -2.18977800    3.51634600   -0.82879700
 H                 -0.20335300    4.30745100   -0.83297700
 C                 -3.00635800   -2.41788900   -0.55499100
 C                 -3.27837700    0.00076500    0.34570600
 H                 -2.62870100   -4.43231600   -1.21470000
 C                 -3.00511400    2.41942200   -0.55464900
 H                 -2.62646400    4.43376200   -1.21404600
 H                 -4.07439300   -2.49269500   -0.72874500
 C                 -4.67663400    0.00113900   -0.29272200
 C                 -3.44814600    0.00069600    1.89232800
 H                 -4.07310700    2.49480200   -0.72840400
 H                 -5.24861500   -0.87564200    0.02686900
 H                 -5.24831000    0.87798500    0.02723400
 H                 -4.62972700    0.00134900   -1.38736900
 H                 -4.00319300   -0.88833400    2.21432100
 H                 -2.48036700    0.00025700    2.40289700
 H                 -4.00248600    0.89010700    2.21448400
 C                  1.78328600   -2.40919900    1.93447700
 H                  2.84617800   -2.44574000    2.19779300
 H                  1.32882800   -1.57487500    2.47642300
 H                  1.30251000   -3.34445300    2.24638200
 C                  2.25418800   -3.75350100   -0.52345200
 H                  3.33497300   -3.76418100   -0.34215000
 H                  1.81249700   -4.62424400   -0.02443800
 H                  2.09979400   -3.83346800   -1.60441400
 C                  1.78503000    2.40996300    1.93414700
 H                  1.33030900    1.57636500    2.47699400
 H                  2.84800300    2.44624900    2.19715900
 H                  1.30475400    3.34572100    2.24529100
 C                  2.25623400    3.75170200   -0.52519600
 H                  1.81557200    4.62327900   -0.02670900
 H                  3.33713300    3.76171000   -0.34457700
 H                  2.10115500    3.83080000   -1.60612400
 
 
61
Cat-PdII   SCF Done:  E(RM06) =  -2080.93299133
 P                  0.55928600   -1.94131100    0.74633000
 P                  0.33962100    1.67500000    1.22854200
 C                 -1.04352500   -2.27660900   -0.09388800
 C                 -1.32688000    2.03739400    0.54295100
 C                 -2.05830900   -1.32502600    0.03627300
 C                 -1.29738200   -3.37426700   -0.92837300
 C                 -2.21203100    0.96915800    0.38382200
 C                 -1.74402900    3.29096000    0.07596200
 C                 -3.28199300   -1.37659600   -0.63500900
 O                 -1.78423900   -0.25512100    0.86690400
 C                 -2.51566600   -3.47267900   -1.60268100
 H                 -0.54365500   -4.14112100   -1.07233600
 C                 -3.44994300    1.05764500   -0.25579300
 C                 -2.98863300    3.42820000   -0.54033000
 H                 -1.09375600    4.15452500    0.16382100
 C                 -3.49226800   -2.48195700   -1.46713200
 C                 -4.27855700   -0.23208100   -0.38243100
 H                 -2.70186500   -4.32296700   -2.25236700
 C                 -3.82574400    2.32354500   -0.71875900
 H                 -3.30118600    4.40205600   -0.90584100
 H                 -4.42037000   -2.57857000   -2.02064200
 C                 -5.33203800   -0.12817300   -1.49633800
 C                 -5.00545500   -0.49474900    0.96680300
 H                 -4.77440900    2.45688400   -1.22806000
 H                 -5.92478400   -1.04652600   -1.55648800
 H                 -6.03523200    0.68381000   -1.28600600
 H                 -4.87637700    0.05474000   -2.47538800
 H                 -5.57822500   -1.42794600    0.91501400
 H                 -4.29718600   -0.57626300    1.79723300
 H                 -5.69912800    0.32402200    1.19039000
 C                  0.20492700   -2.20195700    2.54075700
 H                  1.10683500   -1.97282500    3.11741800
 H                 -0.60882500   -1.55889500    2.87863300
 H                 -0.07793000   -3.24556300    2.71665000
 C                  1.56863100   -3.42746800    0.36344500
 H                  2.51103300   -3.33944800    0.90980200
 H                  1.04803500   -4.33812800    0.67781000
 H                  1.79498200   -3.47142600   -0.70322600
 C                  0.03712500    1.38230200    3.02895600
 H                 -0.66206900    0.55953800    3.18311000
 H                  0.98757000    1.13702100    3.51460600
 H                 -0.37882700    2.28454400    3.49054400
 C                  1.17184400    3.31300000    1.28329400
 H                  0.61629300    4.00248700    1.92826300
 H                  2.17890600    3.17518200    1.68526500
 H                  1.25461000    3.73014200    0.27887200
 Pd                 1.64122500    0.05627200    0.12158500
 O                  1.34122400    2.28829500   -1.97464700
 C                  2.49194300    2.27352000   -1.52467300
 O                  2.89683900    1.59140500   -0.49413500
 C                  3.60208200    3.09873900   -2.17206200
 H                  4.19879300    3.61802200   -1.41505000
 H                  4.27788600    2.42710600   -2.71525700
 H                  3.17922900    3.82029400   -2.87556200
 O                  4.16291600   -1.36509100    0.88274100
 C                  4.01045200   -1.45261400   -0.34111800
 O                  2.92984700   -1.13596400   -0.99417600
 C                  5.13506100   -1.96106500   -1.23866100
 H                  5.61100800   -1.10399100   -1.73086100
 H                  5.88762800   -2.48597700   -0.64466000
 H                  4.75071200   -2.61807500   -2.02526800
 
18
CF3BzOH   SCF Done:  E(RM06) =  -757.698791862
 C                 -0.74117400   -1.88332400   -0.05627500
 C                 -0.06355400   -0.66181000   -0.01377100
 C                 -0.80262000    0.54044100   -0.01516500
 C                 -2.20184600    0.47991300   -0.02422200
 C                 -2.86817600   -0.74226100   -0.08098600
 C                 -2.13473600   -1.92690000   -0.10401100
 H                 -0.17401000   -2.80654000   -0.03719400
 H                 -2.75877600    1.41032200    0.00582700
 H                 -3.95374600   -0.76617000   -0.10181300
 H                 -2.64089900   -2.88689800   -0.14374000
 C                 -0.22229700    1.92182500    0.01281700
 O                 -0.72113800    2.84803600    0.61944600
 O                  0.87166000    2.06139700   -0.75995800
 H                  1.16803800    2.98778100   -0.65903100
 C                  1.44707300   -0.69535400    0.08102700
 F                  1.91635100    0.19747900    0.98089700
 F                  2.04968200   -0.44158400   -1.09891900
 F                  1.88721200   -1.91246600    0.48064200 
 
72
IN1a   SCF Done:  E(RM06) =  -2163.44452155
 C                 -2.76949900   -0.54857300   -0.39685900
 C                 -2.67623000    0.72808200   -0.37212700
 C                 -3.27972100    2.02388800   -0.61858700
 C                 -2.68559200    2.94436000   -1.50522400
 C                 -4.48013500    2.39468300    0.02082900
 C                 -3.28060100    4.18010600   -1.75584800
 H                 -1.75693900    2.67205300   -1.99931700
 C                 -5.06342000    3.63768500   -0.22233400
 H                 -4.94717000    1.69901600    0.71245300
 C                 -4.47001600    4.53573000   -1.11337000
 H                 -2.81131000    4.87003300   -2.45305900
 H                 -5.98824500    3.90389900    0.28391500
 H                 -4.92828000    5.50267100   -1.30366300
 Pd                -0.89825000   -0.08269400    0.42238300
 P                  0.35190600   -2.11205900    0.82909900
 P                  0.48629800    1.67628900    1.32524100
 C                  1.92940200   -2.33558800   -0.11800200
 C                 -0.55474300   -3.68265100    0.46531600
 C                  0.89676200   -2.45824100    2.57288200
 C                  2.07553800    2.06979200    0.46386000
 C                 -0.31318400    3.33813600    1.48032900
 C                  1.05369400    1.44372800    3.08024600
 C                  2.88073200   -1.30612700   -0.10106000
 C                  2.20872600   -3.44031400   -0.93588300
 H                 -1.49478200   -3.65881400    1.02327300
 H                 -0.81428700   -3.73398700   -0.59619400
 H                  0.01192900   -4.57803700    0.74695700
 H                  0.01606200   -2.43601800    3.22443900
 H                  1.37979100   -3.43865200    2.65772500
 H                  1.59515800   -1.69035400    2.91488000
 C                  2.96000100    1.01404600    0.20537400
 C                  2.42464500    3.32891300   -0.04430700
 H                 -0.63969200    3.70568500    0.50346800
 H                 -1.20905500    3.21435500    2.09832100
 H                  0.33752500    4.08200300    1.95457200
 H                  1.57065000    2.33319600    3.45877600
 H                  0.17999700    1.24130100    3.70946700
 H                  1.73002700    0.58844800    3.14601700
 C                  4.05496000   -1.30949100   -0.86176800
 O                  2.60838300   -0.22286300    0.71422400
 C                  3.37253600   -3.48284300   -1.70539700
 H                  1.50857100   -4.26733100   -0.98958200
 C                  4.13664300    1.13981300   -0.53878800
 C                  3.59456200    3.49546200   -0.78815400
 H                  1.77548400    4.18262000    0.12124600
 C                  4.28328300   -2.42516500   -1.67513100
 C                  5.00828300   -0.11366800   -0.70981800
 H                  3.56890500   -4.34399600   -2.33830000
 C                  4.43827400    2.41163900   -1.03977200
 H                  3.84790600    4.47637200   -1.18108600
 H                  5.17594800   -2.47755500   -2.28964100
 C                  5.84838500   -0.31299500    0.58385100
 C                  5.97019500    0.01334400   -1.90186100
 H                  5.33569500    2.56510700   -1.62998400
 H                  6.45739800   -1.22133200    0.50623000
 H                  6.51870100    0.54065500    0.73904500
 H                  5.20905100   -0.40752300    1.46715300
 H                  6.59609000   -0.88004600   -1.99180700
 H                  5.43512200    0.15617400   -2.84705300
 H                  6.65183300    0.85807500   -1.76048200
 C                 -3.55356200   -1.69475500   -0.86298400
 C                 -4.86829600   -2.06205500   -0.29709000
 O                 -3.69761000   -2.84217700    0.00754900
 C                 -5.94750600   -2.74625600   -1.10362000
 C                 -6.74537400   -3.75831800   -0.27277500
 H                 -5.48571400   -3.24907700   -1.96273600
 H                 -6.62173500   -1.97720200   -1.50604300
 H                 -7.51807700   -4.24417600   -0.87974100
 H                 -6.08767200   -4.53918300    0.12575200
 H                 -7.24381200   -3.27358100    0.57615900
 H                 -5.22224100   -1.46917200    0.54981400
 H                 -3.36507200   -1.97901500   -1.90142400
 
90
IN2a   SCF Done:  E(RM06) =  -2921.16550515
C                 -0.61820900    0.93551500   -1.03859500
 C                 -0.88581300   -0.30296800   -0.88199300
 C                 -1.80826400   -1.39194200   -0.62740300
 C                 -2.37494700   -1.56857600    0.65079200
 C                 -2.14946500   -2.30527500   -1.64426700
 C                 -3.25163300   -2.62454300    0.89805000
 H                 -2.13395300   -0.86345500    1.43977600
 C                 -3.03405700   -3.35259200   -1.39270200
 H                 -1.71927000   -2.17762300   -2.63380900
 C                 -3.58543600   -3.52168200   -0.11974300
 H                 -3.68082900   -2.74102800    1.89017700
 H                 -3.29371000   -4.03970800   -2.19434800
 H                 -4.27175600   -4.34153200    0.07532700
 Pd                 1.20629100   -0.08079900   -1.20393500
 P                  2.98281000    1.44731800   -1.78880500
 P                  2.31848200   -2.21759300   -0.98843700
 C                  4.21206700    1.86406100   -0.47069700
 C                  2.45790800    3.11953900   -2.39149000
 C                  4.08230700    0.94877600   -3.20229800
 C                  3.39672600   -2.39644600    0.50589900
 C                  1.22144700   -3.70209600   -0.87056300
 C                  3.45506000   -2.77977900   -2.34851600
 C                  4.82778100    0.80594400    0.21185500
 C                  4.49885800    3.16105200   -0.02200200
 H                  1.79963900    2.96682700   -3.25387800
 H                  3.29993000    3.74690500   -2.70614600
 H                  3.45645400    0.71673300   -4.07120700
 H                  4.78586900    1.74592600   -3.46904500
 H                  4.64920200    0.05304200   -2.93901600
 C                  4.39296700   -1.43629700    0.72933500
 C                  3.23341000   -3.38034600    1.49124800
 H                  0.52416300   -3.59995400   -0.03445100
 H                  0.62754600   -3.74968600   -1.78884200
 H                  1.78263500   -4.63818200   -0.76946600
 H                  3.82154800   -3.79774200   -2.17225200
 H                  2.90888400   -2.75597100   -3.29816400
 H                  4.31181700   -2.10688900   -2.42840900
 C                  5.66975500    0.96848000    1.31604300
 O                  4.54831400   -0.46814800   -0.24643300
 C                  5.34225400    3.36428600    1.07193300
 H                  4.05085000    4.01925600   -0.51225400
 C                  5.20520000   -1.39670000    1.86710000
 C                  4.02562000   -3.37504800    2.64068700
 H                  2.47304200   -4.14555300    1.37543800
 C                  5.91458600    2.27987100    1.73989900
 C                  6.27613500   -0.29657500    1.94301100
 H                  5.54939700    4.37532200    1.41182700
 C                  4.99772900   -2.39100400    2.83009600
 H                  3.88077400   -4.14067900    3.39795600
 H                  6.55569500    2.46458400    2.59535200
 C                  7.49796400   -0.73605300    1.08715400
 C                  6.75084000   -0.05386300    3.38466500
 H                  5.59485400   -2.40515600    3.73581800
 H                  8.26866700    0.04365300    1.09486300
 H                  7.93418000   -1.65753700    1.49041300
 H                  7.21344000   -0.92221800    0.04676700
 H                  7.53043000    0.71402900    3.41238300
 H                  5.93094900    0.26304700    4.03844200
 H                  7.19413600   -0.96256600    3.80415500
 C                 -1.04890900    2.32311200   -1.10049000
 C                 -1.58144400    3.04866300    0.07468600
 O                 -2.47912100    2.65359700   -0.98769200
 H                 -0.57407000    2.93157000   -1.86827900
 C                 -8.38065500   -0.42309600    1.20614500
 C                 -7.15316100   -0.05894700    0.64264500
 C                 -6.21498800    0.64940400    1.42812400
 C                 -6.53709200    0.94193300    2.76027500
 C                 -7.76590200    0.58396400    3.30888300
 C                 -8.69449000   -0.09719800    2.52534300
 H                 -9.09396200   -0.97743600    0.60826400
 H                 -5.79707200    1.46388500    3.35678100
 H                 -7.99254400    0.83447500    4.34131000
 H                 -9.65757100   -0.38678200    2.93588800
 C                 -4.86358100    1.14429200    0.98330300
 O                 -3.95202100    1.32221500    1.77803100
 O                 -4.78764200    1.42637200   -0.31097800
 H                 -3.87035700    1.75907600   -0.52708600
 C                 -6.89742800   -0.48717200   -0.79020800
 F                 -5.68579100   -1.05095200   -0.95148900
 F                 -7.00475900    0.53419300   -1.66486000
 F                 -7.80500800   -1.41751700   -1.18912800
 C                 -1.39609600    4.53392800    0.27507400
 C                 -0.22565500    4.84884900    1.21425500
 H                 -2.32589800    4.94349200    0.69287100
 H                 -1.24991900    5.01448200   -0.70037800
 H                 -0.12208000    5.93026600    1.35737300
 H                 -0.37489800    4.39472800    2.20115400
 H                  0.72341600    4.46915800    0.81669900
 H                 -1.72896200    2.46133800    0.98085300
 H                  1.88602300    3.64416900   -1.62054300
 
90
TS1a   SCF Done:  E(RM06) =  -2921.14826083
C                  0.92258900   -0.63264500   -1.20616000
 C                  0.99940100    0.63571700   -1.09019500
 C                  1.91588600    1.75635200   -0.97257500
 C                  2.79948000    1.83743400    0.12100700
 C                  1.94908900    2.76628200   -1.95265600
 C                  3.68945300    2.90627400    0.22442100
 H                  2.79498300    1.05027000    0.86877900
 C                  2.84765900    3.82602000   -1.84648100
 H                  1.27429700    2.70170700   -2.80199700
 C                  3.71695100    3.90292600   -0.75438400
 H                  4.37149200    2.95269600    1.06929800
 H                  2.87187400    4.59167100   -2.61776500
 H                  4.41609800    4.73086400   -0.67118900
 Pd                -1.07527600    0.29484900   -1.27552200
 P                 -2.94454500   -1.05720400   -2.07217700
 P                 -2.08793800    2.34864600   -0.59860200
 C                 -4.16326900   -1.69270300   -0.84170900
 C                 -2.46248300   -2.57467700   -3.01545100
 C                 -4.02229200   -0.23209100   -3.33736300
 C                 -3.05081700    2.20340700    0.97166400
 C                 -0.96619900    3.77263400   -0.25655200
 C                 -3.30140000    3.15544200   -1.74633200
 C                 -4.69061400   -0.78070300    0.08117700
 C                 -4.51634200   -3.04018700   -0.68122300
 H                 -1.79070500   -2.26432700   -3.82328300
 H                 -3.32430600   -3.08501200   -3.46041000
 H                 -3.39162500    0.14436200   -4.15029800
 H                 -4.75651400   -0.93378600   -3.74887000
 H                 -4.55390400    0.61239500   -2.89390400
 C                 -4.08944300    1.26577600    1.04316700
 C                 -2.76771500    2.92982200    2.13749800
 H                 -0.20506900    3.50174700    0.47983500
 H                 -0.44915400    4.03107100   -1.18485600
 H                 -1.51927800    4.65208000    0.09129000
 H                 -3.62545200    4.12539600   -1.35225900
 H                 -2.82605700    3.30552700   -2.72171600
 H                 -4.17915900    2.52014200   -1.87952600
 C                 -5.49199300   -1.13955600    1.16798300
 O                 -4.35420100    0.54743800   -0.10867100
 C                 -5.33390000   -3.43433000    0.37960800
 H                 -4.13907400   -3.79057700   -1.36819400
 C                 -4.84099100    1.01338700    2.19504600
 C                 -3.49367800    2.70282000    3.30757800
 H                 -1.96827900    3.66265000    2.14504000
 C                 -5.80515400   -2.49738700    1.30167700
 C                 -5.97747100   -0.01779800    2.09893300
 H                 -5.59512800   -4.48223000    0.49705600
 C                 -4.51650900    1.75304300    3.33786700
 H                 -3.25700100    3.26751300    4.20487200
 H                 -6.42087200   -2.83402800    2.12902700
 C                 -7.21322200    0.66735700    1.44929200
 C                 -6.38465800   -0.55544300    3.48025000
 H                 -5.06166400    1.59237300    4.26182400
 H                 -8.03264400   -0.05238900    1.33833300
 H                 -7.56312300    1.49540400    2.07668300
 H                 -6.97686800    1.06816600    0.45852300
 H                 -7.20970100   -1.26891200    3.38983200
 H                 -5.55157200   -1.05363600    3.98782100
 H                 -6.74336500    0.25569300    4.12159100
 C                  0.87189900   -2.00046200   -1.24103600
 C                  1.33153400   -2.90037800   -0.13513900
 O                  2.50228500   -3.09177500   -0.87073600
 H                  0.59797700   -2.50088300   -2.16509400
 C                  8.02670100    0.07614200    1.42755500
 C                  6.83738600   -0.35193400    0.82672200
 C                  5.79945800   -0.87477500    1.62594900
 C                  5.98167200   -0.92269900    3.01388400
 C                  7.17433800   -0.51116100    3.60510500
 C                  8.20403800   -0.01382000    2.80752900
 H                  8.81447700    0.49210800    0.81012600
 H                  5.16384300   -1.29580000    3.62131800
 H                  7.29562400   -0.57464100    4.68311400
 H                  9.13814600    0.31596700    3.25354600
 C                  4.47351700   -1.39808600    1.11259100
 O                  3.44546200   -1.18893100    1.75971400
 O                  4.56352100   -2.09463900    0.01653800
 H                  3.58928200   -2.47769200   -0.34565700
 C                  6.71444400   -0.19493300   -0.67406800
 F                  5.51231900    0.29203600   -1.04484300
 F                  6.91880000   -1.34746300   -1.34310000
 F                  7.64054800    0.68268200   -1.14889100
 C                  0.54273300   -4.18258800    0.11462200
 C                 -0.72395200   -3.97371300    0.94926000
 H                  1.22237900   -4.87403000    0.63065700
 H                  0.30398200   -4.64991600   -0.85092700
 H                 -1.25774700   -4.91893000    1.10417000
 H                 -0.48166200   -3.56389400    1.93760800
 H                 -1.41910900   -3.27454800    0.46872800
 H                  1.49562200   -2.34846600    0.80054400
 H                 -1.91939900   -3.27545500   -2.37556600
 
90
IN3a   SCF Done:  E(RM06) =  -2921.18010275
 C                  1.41408800   -0.50334900   -0.67784800
 C                  1.53596100    0.74732600   -0.74004600
 C                  2.34702300    1.93692200   -0.70759500
 C                  3.21512800    2.14312700    0.38409000
 C                  2.32023800    2.86884500   -1.76257300
 C                  4.03074000    3.27359300    0.41011700
 H                  3.25986100    1.39394800    1.17220500
 C                  3.14289200    3.99223000   -1.72499400
 H                  1.66343300    2.69564900   -2.61090900
 C                  3.99518800    4.19987900   -0.63591500
 H                  4.70649000    3.42349700    1.24770000
 H                  3.12494600    4.70270400   -2.54718100
 H                  4.63690000    5.07662900   -0.60890200
 Pd                -0.68763700    0.09192600   -0.89871800
 P                 -2.37068600   -1.30910300   -1.90123300
 P                 -1.80589100    2.21704300   -0.61010100
 C                 -3.84617500   -1.83758600   -0.94302600
 C                 -1.73459800   -2.87717600   -2.63846300
 C                 -3.08280800   -0.50820600   -3.41086100
 C                 -3.09892600    2.19898400    0.70748800
 C                 -0.71832100    3.60933200   -0.09036900
 C                 -2.68284700    2.98019600   -2.05168500
 C                 -4.56196900   -0.84384500   -0.26683400
 C                 -4.24441300   -3.16698800   -0.74457900
 H                 -0.90849700   -2.62416600   -3.31163900
 H                 -2.50940000   -3.38791200   -3.22066000
 H                 -2.26400900   -0.17131800   -4.05552200
 H                 -3.70671800   -1.21885800   -3.96422900
 H                 -3.69150800    0.35466100   -3.13660400
 C                 -4.15144900    1.27961100    0.61650600
 C                 -3.07201400    3.02716800    1.83944000
 H                 -0.16382000    3.35008700    0.81583000
 H                  0.01017800    3.79670700   -0.88316800
 H                 -1.29220100    4.52669000    0.07891000
 H                 -3.02540700    3.98993100   -1.79958500
 H                 -1.99644900    3.03715300   -2.90338400
 H                 -3.54805600    2.37941900   -2.33791000
 C                 -5.60233600   -1.09861700    0.62853100
 O                 -4.15976600    0.45947100   -0.49753500
 C                 -5.29771700   -3.45940800    0.12364100
 H                 -3.72477800   -3.97752000   -1.24476200
 C                 -5.15662400    1.13761100    1.57830700
 C                 -4.05613500    2.91300500    2.82185800
 H                 -2.27593300    3.75166500    1.96987200
 C                 -5.95909500   -2.43978200    0.81281000
 C                 -6.26656200    0.10760900    1.30945100
 H                 -5.59669800   -4.49227300    0.27668900
 C                 -5.08468200    1.97709300    2.69552800
 H                 -4.01853900    3.55577100    3.69654300
 H                 -6.75819900   -2.69954500    1.49879900
 C                 -7.29386500    0.73288200    0.32357900
 C                 -7.00397700   -0.29473900    2.59650000
 H                 -5.83298200    1.90718000    3.47783200
 H                 -8.08271300    0.00918600    0.08826300
 H                 -7.75979200    1.61829000    0.77131200
 H                 -6.81967100    1.03614800   -0.61519300
 H                 -7.79921300   -1.01387100    2.37689400
 H                 -6.32848500   -0.74138800    3.33402300
 H                 -7.48840100    0.57401400    3.05304000
 C                  0.76255300   -1.70891600   -0.54755600
 C                  0.81873400   -2.47938700    0.78942700
 O                  1.71872200   -3.53869000    0.56598900
 H                  0.69326900   -2.34977200   -1.42404600
 C                  7.79770400   -0.12745200    0.60824700
 C                  6.50001500   -0.62114200    0.42444500
 C                  5.64983800   -0.81678800    1.53032000
 C                  6.13259400   -0.47839300    2.80163500
 C                  7.43224000   -0.01015000    2.98743400
 C                  8.27165800    0.16514500    1.88590100
 H                  8.43521200    0.03496900   -0.25408200
 H                  5.46291900   -0.59403200    3.64851100
 H                  7.78679500    0.22467400    3.98826300
 H                  9.28420500    0.53771300    2.01558500
 C                  4.22949400   -1.38244900    1.43460800
 O                  3.33328700   -0.73741500    2.02998400
 O                  4.12750000   -2.46682600    0.79355500
 H                  2.64778200   -3.15259500    0.65959100
 C                  6.04763100   -0.91722600   -0.98528200
 F                  4.78182400   -0.50372100   -1.22553700
 F                  6.11375300   -2.22610600   -1.30487000
 F                  6.82938400   -0.27239700   -1.89848300
 C                 -0.52418300   -3.04623900    1.26662600
 C                 -1.40044400   -2.02546400    1.99643500
 H                 -0.27555500   -3.86988800    1.94653600
 H                 -1.07014000   -3.49517800    0.42550900
 H                 -2.35980500   -2.46500800    2.29415800
 H                 -0.90057700   -1.66331700    2.90322800
 H                 -1.61436000   -1.15175300    1.36796000
 H                  1.22149700   -1.79491500    1.54716400
 H                 -1.35171300   -3.55689200   -1.87331600

90
TS2a   SCF Done:  E(RM06) =  -2921.15196250
 C                  0.52009200    1.46314100   -0.76743500
 C                 -0.35881000    2.35307700   -0.52830300
 C                 -0.54588800    3.72222100   -0.07229800
 C                 -1.27410300    3.99590200    1.10095900
 C                  0.01331000    4.79772300   -0.78767900
 C                 -1.42523400    5.30723500    1.55111600
 H                 -1.71092600    3.17111100    1.65735500
 C                 -0.14917400    6.10732300   -0.33751700
 H                  0.57866100    4.59554800   -1.69287900
 C                 -0.86676700    6.36800400    0.83276900
 H                 -1.97944800    5.50070400    2.46602100
 H                  0.29164000    6.92612300   -0.90024100
 H                 -0.98848600    7.38940600    1.18313900
 Pd                -1.51077600    0.71155100   -1.22502300
 P                 -1.68356600   -1.60920100   -1.94991300
 P                 -3.76886500    1.46794300   -1.18038900
 C                 -2.22573000   -2.71442700   -0.57407800
 C                 -0.13917200   -2.40759100   -2.57656000
 C                 -2.85225600   -2.06768900   -3.31802200
 C                 -4.69167900    0.88363200    0.30555000
 C                 -4.04900900    3.29230000   -1.18699800
 C                 -4.87258700    0.97694400   -2.58734700
 C                 -3.40257800   -2.38691200    0.11291200
 C                 -1.48988300   -3.80698400   -0.09460000
 H                  0.16917500   -1.85940300   -3.47442500
 H                 -0.30366200   -3.45514200   -2.85542200
 H                 -2.63084700   -1.45616000   -4.19968500
 H                 -2.74376300   -3.12573000   -3.58207300
 H                 -3.88659700   -1.88700400   -3.01934800
 C                 -4.70319000   -0.49230500    0.57447300
 C                 -5.29010000    1.72602900    1.25302200
 H                 -3.54025700    3.77440700   -0.34915400
 H                 -3.61403100    3.68936700   -2.11069300
 H                 -5.11503300    3.54538300   -1.16596500
 H                 -5.85134600    1.46238200   -2.50049900
 H                 -4.40465400    1.28020500   -3.53019400
 H                 -5.01764200   -0.10435100   -2.60214400
 C                 -3.86219600   -3.05960800    1.24813700
 O                 -4.12124600   -1.30912700   -0.37552100
 C                 -1.92222500   -4.51005000    1.03153500
 H                 -0.56539300   -4.09803600   -0.58233900
 C                 -5.23849100   -1.05893000    1.73458400
 C                 -5.84672300    1.19499000    2.41797700
 H                 -5.30855600    2.79952200    1.09498800
 C                 -3.08994700   -4.13663600    1.70018500
 C                 -5.18476700   -2.58893700    1.87564700
 H                 -1.33870500   -5.35024400    1.39706600
 C                 -5.81258700   -0.17996100    2.66087200
 H                 -6.30364500    1.85818000    3.14711200
 H                 -3.39534900   -4.69304100    2.58006800
 C                 -6.36195400   -3.20130600    1.06465100
 C                 -5.31417900   -3.03378900    3.34147600
 H                 -6.24002700   -0.56424600    3.58090000
 H                 -6.33274700   -4.29576500    1.11908600
 H                 -7.32216900   -2.86047000    1.46927100
 H                 -6.31624600   -2.91286900    0.00966800
 H                 -5.29561700   -4.12530600    3.41774800
 H                 -4.50779500   -2.63115500    3.96403300
 H                 -6.27045700   -2.70842600    3.76297800
 C                  1.46978300    0.50100600   -1.03953000
 C                  2.12276300   -0.38117300   -0.14005900
 O                  2.57053700   -1.55109300   -0.78545900
 H                  1.80699400    0.42446400   -2.07404600
 C                  9.11860200   -0.07796100    0.93908300
 C                  7.87962800   -0.46415900    0.41767800
 C                  6.69542000    0.10453300    0.92950800
 C                  6.79560200    1.06794900    1.94105200
 C                  8.03182700    1.43431500    2.47095900
 C                  9.19807900    0.85726800    1.97044100
 H                 10.02596100   -0.50553500    0.52806100
 H                  5.88359600    1.52355500    2.31159900
 H                  8.08217300    2.17273800    3.26662300
 H                 10.16852700    1.13964100    2.36865800
 C                  5.30966900   -0.29615000    0.47051500
 O                  4.49330200    0.69361300    0.32610200
 O                  5.04408700   -1.50064700    0.31306600
 H                  3.47349700   -1.73734200   -0.41616900
 C                  7.86965200   -1.47036500   -0.71172300
 F                  7.00576100   -1.13333400   -1.69353500
 F                  7.56109300   -2.71802300   -0.30443500
 F                  9.09393000   -1.55879600   -1.29829300
 C                  1.58504800   -0.63627100    1.27278700
 C                  1.59836900    0.56223400    2.22857100
 H                  2.20330000   -1.43692700    1.69465500
 H                  0.56405800   -1.04182400    1.18988200
 H                  1.26429200    0.25253700    3.22636800
 H                  2.60823400    0.97603500    2.32574400
 H                  0.93683900    1.36569700    1.89263100
 H                  3.25890300    0.29001700    0.05403400
 H                  0.67751400   -2.33883900   -1.85182600
 
 90
IN4a   SCF Done:  E(RM06) =  -2921.19140973
C                  0.49331500    1.80689600    0.63681500
 C                 -0.41528200    2.61732200    0.22899000
 C                  1.67868600    1.49957000    1.39401000
 C                 -0.96926300    3.95402700    0.14985900
 C                 -2.27697900    4.23040700    0.60141000
 C                 -0.21044500    5.02367800   -0.37194100
 C                 -2.79482700    5.52353300    0.54791800
 H                 -2.87463700    3.41637100    1.00253300
 C                 -0.73793500    6.31368900   -0.43419100
 H                  0.79515500    4.82860000   -0.73443600
 C                 -2.03071600    6.57259300    0.02727300
 H                 -3.80113600    5.71347700    0.91382000
 H                 -0.13390800    7.12005200   -0.84348100
 H                 -2.43902300    7.57871500   -0.01917500
 Pd                -0.87861900    0.70603500   -0.52707100
 P                 -0.30019400   -1.64162400   -0.55007900
 P                 -2.87529500    0.79649000   -1.89185800
 C                 -1.38680000   -2.70480300    0.50780100
 C                  1.39713400   -2.09223600    0.03946600
 C                 -0.29984500   -2.58008100   -2.15750000
 C                 -4.40554000    0.15320400   -1.07311400
 C                 -3.39760600    2.46937100   -2.48745800
 C                 -2.89590800   -0.11213800   -3.51508700
 C                 -2.77359000   -2.64062400    0.31231200
 C                 -0.93334200   -3.49669900    1.57222500
 H                  2.11474900   -1.57582600   -0.60590200
 H                  1.55859700   -1.74825200    1.06510500
 H                  1.59598400   -3.16868100   -0.01392400
 H                  0.35935000   -2.06705200   -2.86678200
 H                  0.05534600   -3.60797100   -2.01971700
 H                 -1.30507500   -2.61072200   -2.58325800
 C                 -4.36441100   -1.13470100   -0.52020000
 C                 -5.57265200    0.89916300   -0.85660800
 H                 -3.54470400    3.15429900   -1.64801600
 H                 -2.57696800    2.86958600   -3.09325500
 H                 -4.30412600    2.44055400   -3.10325900
 H                 -3.81525000    0.08822400   -4.07760900
 H                 -2.03487600    0.21163200   -4.11044800
 H                 -2.81378500   -1.18851100   -3.34917400
 C                 -3.71192200   -3.28482500    1.12443500
 O                 -3.21314600   -1.86672900   -0.74629400
 C                 -1.83919300   -4.16261900    2.40015200
 H                  0.12943000   -3.58242100    1.77343300
 C                 -5.39142800   -1.69324300    0.24654500
 C                 -6.62344600    0.37255800   -0.10274000
 H                 -5.65893200    1.90370300   -1.25830400
 C                 -3.21403500   -4.05141700    2.18464000
 C                 -5.19848500   -3.12688900    0.76638100
 H                 -1.47119600   -4.76642900    3.22516800
 C                 -6.53106400   -0.90613900    0.45052200
 H                 -7.51884800    0.96583100    0.06186700
 H                 -3.89771500   -4.56833900    2.84990000
 C                 -5.53938400   -4.11858800   -0.38182600
 C                 -6.11235800   -3.43086200    1.96443500
 H                 -7.35655200   -1.28697100    1.04269500
 H                 -5.37937100   -5.15237700   -0.05353300
 H                 -6.58836300   -4.00918900   -0.68158100
 H                 -4.91434400   -3.94151600   -1.26276200
 H                 -5.97444400   -4.46161600    2.30589200
 H                 -5.91771100   -2.75968500    2.80802500
 H                 -7.16567000   -3.33415200    1.68295200
 C                  2.35227900    2.34723000    2.23129700
 O                  3.45858000    1.95822700    2.90629600
 C                  1.96563400    3.76045700    2.55679100
 C                  1.38503400    3.88521800    3.97774500
 H                  1.23655200    4.11987900    1.82860500
 H                  2.86169600    4.38967100    2.47617000
 H                  1.13460800    4.92982900    4.19427000
 H                  0.47133200    3.28887700    4.07823300
 H                  2.10307300    3.54204100    4.72983500
 H                  2.00958000    0.46307900    1.38106300
 H                  3.34725400    1.49851600    0.07957600
 C                  7.60458800   -1.85048700   -1.36923600
 C                  6.51671100   -1.46617500   -0.58305300
 C                  5.98561200   -0.16531700   -0.72363100
 C                  6.55132400    0.70592300   -1.66356600
 C                  7.64773300    0.31686100   -2.43190900
 C                  8.17729700   -0.96229300   -2.28113000
 H                  8.00010300   -2.85492400   -1.27584200
 H                  6.13230000    1.69929500   -1.77818900
 H                  8.08040700    1.01179100   -3.14547700
 H                  9.02810800   -1.27932400   -2.87695800
 C                  4.87265000    0.35150400    0.13183100
 O                  4.07356000    1.19692100   -0.52499000
 O                  4.73190000    0.05829800    1.31123300
 C                  5.92541900   -2.49335500    0.36091700
 F                  4.57456800   -2.52675000    0.29152800
 F                  6.26605600   -2.28012700    1.64570300
 F                  6.35382000   -3.74208300    0.05328100
 H                  3.80288700    1.11793600    2.52819300
 
 72
TS3a   SCF Done:  E(RM06) =  -2163.40587703
C                 -3.71298800    0.00365400    0.36006100
 C                 -2.84993700    0.88082200   -0.04296700
 C                 -2.92135700    2.17228600   -0.72041900
 C                 -1.88035900    2.62398800   -1.55448200
 C                 -4.05331500    2.99861100   -0.55897600
 C                 -1.96890400    3.85449600   -2.20511800
 H                 -1.00424900    1.99552100   -1.68936900
 C                 -4.14008300    4.22461000   -1.21451400
 H                 -4.86180700    2.66333300    0.08448300
 C                 -3.09800500    4.66069500   -2.03881000
 H                 -1.15557800    4.18111700   -2.84821000
 H                 -5.02266800    4.84461200   -1.07824200
 H                 -3.16668300    5.61892800   -2.54684600
 Pd                -1.23316900   -0.32696700    0.36428800
 P                  0.22169000   -2.36878100    0.39038700
 P                 -0.05879200    1.31354100    1.53738900
 C                  1.88664100   -2.27897000   -0.42046500
 C                 -0.56221100   -3.82738200   -0.41792700
 C                  0.60789000   -3.06194100    2.06591600
 C                  1.50732100    1.97162800    0.83372600
 C                 -0.97976200    2.82898300    2.04213100
 C                  0.43795700    0.65643000    3.19371400
 C                  2.71487400   -1.17719200   -0.17106300
 C                  2.34481900   -3.21111200   -1.36366000
 H                 -1.55146000   -3.90933200    0.05054100
 H                 -0.70537400   -3.63720900   -1.48673000
 H                  0.02161700   -4.74596700   -0.28562200
 H                 -0.33673900   -3.20662300    2.60015500
 H                  1.12652900   -4.02392900    1.98550400
 H                  1.23294600   -2.37295800    2.64007200
 C                  2.51280200    1.06120100    0.48291700
 C                  1.73478200    3.32551000    0.54797400
 H                 -1.30601700    3.40658700    1.17511900
 H                 -1.87259800    2.50825300    2.58822800
 H                 -0.37226600    3.46194000    2.69843400
 H                  0.87727000    1.45136000    3.80728900
 H                 -0.44942500    0.25863200    3.69661300
 H                  1.16602400   -0.14750800    3.07861000
 C                  3.93023800   -0.94178800   -0.82238500
 O                  2.26458100   -0.26562200    0.76924900
 C                  3.55802900   -3.01890800   -2.02598200
 H                  1.74498400   -4.08339500   -1.59996500
 C                  3.70946300    1.42384500   -0.14176600
 C                  2.91829400    3.72358100   -0.07521700
 H                  0.98506000    4.06970400    0.79460700
 C                  4.33853200   -1.89110700   -1.76580700
 C                  4.72887100    0.31055900   -0.42691100
 H                  3.89401600   -3.74848000   -2.75756100
 C                  3.89151100    2.78342800   -0.42157900
 H                  3.08248900    4.77425000   -0.29702700
 H                  5.27055200   -1.75599700   -2.30412000
 C                  5.50905600    0.00806200    0.88406200
 C                  5.73696100    0.71826900   -1.51345600
 H                  4.79867200    3.11997600   -0.91218500
 H                  6.22446600   -0.80629000    0.72082300
 H                  6.06372600    0.89533900    1.21116200
 H                  4.83560500   -0.28966200    1.69392800
 H                  6.46409500   -0.08121800   -1.68645500
 H                  5.24437100    0.94776800   -2.46466300
 H                  6.30973100    1.59693200   -1.20044200
 C                 -4.36815100   -1.07159700    0.80570800
 C                 -4.23264700   -2.48829400    0.22235700
 O                 -3.18427000   -2.96164600    0.93696000
 H                 -4.86935100   -1.02307700    1.77270600
 C                 -4.09804600   -2.52607000   -1.31443800
 C                 -4.10311300   -3.95545900   -1.86340500
 H                 -3.16506000   -2.01794600   -1.59826100
 H                 -4.92677800   -1.95918400   -1.76541600
 H                 -3.95540200   -3.97164200   -2.95085600
 H                 -3.31336500   -4.55802700   -1.40306100
 H                 -5.05986900   -4.45204800   -1.65327300
 H                 -5.20261700   -3.00159300    0.45113100
 
 72
IN5a   SCF Done:  E(RM06) =  -2163.43469682
C                 -3.80628600    0.31151700    0.60679800
 C                 -2.72706000    0.94854200    0.20635600
 C                 -2.63945000    2.11930900   -0.66454300
 C                 -1.51129400    2.34498100   -1.47939500
 C                 -3.69239600    3.05953500   -0.72310500
 C                 -1.44880000    3.44598400   -2.33247900
 H                 -0.69276600    1.63140500   -1.44578900
 C                 -3.62687800    4.15879400   -1.57618600
 H                 -4.55976000    2.91169400   -0.08579800
 C                 -2.50439900    4.36038300   -2.38558700
 H                 -0.57129400    3.58964800   -2.95835700
 H                 -4.45323900    4.86524300   -1.60572700
 H                 -2.45191800    5.22216900   -3.04599900
 Pd                -1.22102800   -0.42060000    0.64079800
 P                  0.19912900   -2.41103000    0.77547200
 P                 -0.01959800    1.14142700    1.89413600
 C                  1.63728600   -2.31607800   -0.37456300
 C                 -0.67987200   -3.94586500    0.27594000
 C                  0.98680000   -2.95764000    2.36472000
 C                  1.45613700    1.85621200    1.04924800
 C                 -0.96143500    2.62112000    2.45812300
 C                  0.64922600    0.54100300    3.51266900
 C                  2.50553500   -1.22717200   -0.23606900
 C                  1.88187300   -3.19542900   -1.43792400
 H                 -1.43874500   -4.15589300    1.03738600
 H                 -1.20112100   -3.76549400   -0.66534700
 H                 -0.00755000   -4.80785300    0.20509300
 H                  0.21794600   -3.02334200    3.14241200
 H                  1.45839600   -3.93968300    2.24619000
 H                  1.74726400   -2.24298400    2.68532900
 C                  2.41499000    0.97768500    0.52876800
 C                  1.62882800    3.22217000    0.78488400
 H                 -1.37166100    3.17215600    1.60914700
 H                 -1.80177300    2.26735600    3.06402300
 H                 -0.34074700    3.28644700    3.06858700
 H                  1.06627100    1.37429100    4.08910800
 H                 -0.16379300    0.08060600    4.08423400
 H                  1.43170600   -0.20229200    3.35401300
 C                  3.57443500   -0.95617500   -1.09323000
 O                  2.24206900   -0.36391000    0.81441100
 C                  2.94562600   -2.96409800   -2.31254700
 H                  1.23170400   -4.04842800   -1.60186100
 C                  3.48898300    1.37420500   -0.27273900
 C                  2.70564600    3.65921400    0.01151200
 H                  0.91240600    3.94611400    1.15807500
 C                  3.77878600   -1.85511700   -2.14695600
 C                  4.43834500    0.27936900   -0.78824500
 H                  3.12153800   -3.64870600   -3.13748000
 C                  3.61705300    2.74568300   -0.52288600
 H                  2.82633500    4.71960800   -0.19112700
 H                  4.59001400   -1.69367400   -2.84881600
 C                  5.44077700   -0.08235400    0.34397500
 C                  5.23358800    0.74138600   -2.01999600
 H                  4.43088700    3.11209400   -1.13965300
 H                  6.11044300   -0.88656300    0.01759000
 H                  6.05087400    0.79008600    0.60578000
 H                  4.92273400   -0.41796600    1.24790800
 H                  5.91153100   -0.04774300   -2.36001500
 H                  4.57696300    1.01380900   -2.85336200
 H                  5.85921900    1.60588800   -1.77639700
 C                 -4.37023000   -0.88622700    0.67100000
 C                 -3.69602300   -1.97255800   -0.19416200
 O                 -2.42732100   -1.65486900   -0.62961000
 C                 -4.59263700   -2.34328100   -1.40403600
 C                 -4.05317400   -3.50935200   -2.23424600
 H                 -4.68772800   -1.44843200   -2.03277700
 H                 -5.59997800   -2.58733000   -1.03610900
 H                 -4.72973000   -3.75381400   -3.06354300
 H                 -3.07395400   -3.26105200   -2.65493600
 H                 -3.94094200   -4.41550800   -1.62289100
 H                 -3.68729200   -2.86372900    0.48019500
 H                 -5.17978800   -1.17071500    1.34108600
 
 72
TS4a   SCF Done:  E(RM06) =  -2163.38423819
C                  2.62195400    1.13550900   -1.85136800
 C                  2.74900500    2.59491100   -2.02853800
 O                  1.69217800    2.51140500   -1.11231000
 H                  3.65972800    3.03888600   -1.59936700
 C                  2.40529500    3.20471700   -3.37989200
 C                  2.08813700    4.69908500   -3.27021200
 H                  1.54128900    2.67025500   -3.79642300
 H                  3.25059100    3.04452000   -4.06462800
 H                  1.82603600    5.12067100   -4.24735200
 H                  1.24350300    4.86630200   -2.59263900
 H                  2.94732100    5.26200000   -2.88346000
 C                  3.47827700    0.40718600   -1.00409900
 C                  4.29087500   -0.17956200   -0.30427500
 C                  5.22384900   -0.87822500    0.50816900
 C                  6.19365300   -0.17257200    1.25388000
 C                  5.20090400   -2.28828900    0.58384900
 C                  7.10385400   -0.85948200    2.05196800
 H                  6.21770500    0.91153700    1.19851300
 C                  6.12075000   -2.96515900    1.37968800
 H                  4.45920100   -2.83746200    0.01166800
 C                  7.07330700   -2.25584000    2.11741000
 H                  7.84267500   -0.30387900    2.62328300
 H                  6.09315700   -4.05050800    1.42730300
 H                  7.78786200   -2.78803700    2.73934800
 Pd                 0.65090800    0.49503600   -0.33328500
 P                  0.01433400   -1.66161900   -0.89906100
 P                 -0.37561600    1.27674600    1.71783200
 C                 -1.78331400   -1.87601400   -1.30113300
 C                 -2.21984200    1.44529300    1.67295800
 C                 -2.75414500   -1.33434000   -0.44160600
 C                 -2.25086700   -2.48476000   -2.47598900
 C                 -2.98466300    0.40581400    1.11807200
 C                 -2.91531400    2.59720700    2.07063500
 C                 -4.12877200   -1.36086700   -0.70525200
 O                 -2.30587400   -0.73399500    0.72180600
 C                 -3.61372300   -2.52425300   -2.77278300
 H                 -1.54761000   -2.91928600   -3.17850000
 C                 -4.37076100    0.46949200    0.93651100
 C                 -4.29712900    2.69588000    1.90265200
 H                 -2.37549600    3.43460700    2.50028800
 C                 -4.54467400   -1.96305300   -1.89806100
 C                 -5.07009000   -0.76676700    0.35303200
 H                 -3.95232900   -2.99392100   -3.69245000
 C                 -5.01855300    1.64366400    1.33708400
 H                 -4.81524800    3.59973600    2.21195200
 H                 -5.59920100   -2.00069100   -2.15001500
 C                 -6.45140800   -0.42724800   -0.22954600
 C                 -5.25886200   -1.81143900    1.48983200
 H                 -6.09158500    1.74353100    1.21187800
 H                 -6.94005000   -1.32657900   -0.61760800
 H                 -7.11067700   -0.02481300    0.54589700
 H                 -6.38544200    0.30657400   -1.04032600
 H                 -5.72745400   -2.72176900    1.09738400
 H                 -4.30184500   -2.08982600    1.94190800
 H                 -5.90191700   -1.40388400    2.27889100
 C                  0.22272600   -2.89835800    0.47703800
 H                  1.28101400   -2.94107100    0.75771600
 H                 -0.34603000   -2.57189500    1.35145000
 H                 -0.11327900   -3.90116000    0.18642600
 C                  0.83566600   -2.61653500   -2.27002800
 H                  1.90878100   -2.64021400   -2.04839600
 H                  0.48005300   -3.64986600   -2.36675400
 H                  0.70830700   -2.10146300   -3.22824600
 C                 -0.15281200    0.15427000    3.18645700
 H                 -0.56949300   -0.83199100    2.96431000
 H                  0.91928200    0.03415700    3.37893800
 H                 -0.63714400    0.54954800    4.08747400
 C                  0.15933400    2.88596800    2.47528600
 H                 -0.32739300    3.11600800    3.43100800
 H                  1.23989900    2.81638500    2.64434100
 H                 -0.00837500    3.70846400    1.77225800
 H                  2.01525000    0.59989500   -2.57293300
 
72
IN6a   SCF Done:  E(RM06) =  -2163.44689498
C                 -2.04883800    0.73233800    1.41839300
 C                 -1.89814300    2.26468400    1.61035800
 O                 -0.89836100    2.63240100    0.68344900
 H                 -2.85184500    2.76649300    1.36007400
 C                 -1.52151700    2.65133800    3.04598400
 C                 -1.28595400    4.15457400    3.21378000
 H                 -0.61143200    2.10085900    3.32623700
 H                 -2.32335300    2.31708500    3.72146400
 H                 -0.99186000    4.40275800    4.24122000
 H                 -0.49260400    4.49457400    2.54009800
 H                 -2.19326800    4.72724000    2.97974400
 C                 -3.30900600    0.26750700    0.94469200
 C                 -4.40688900   -0.10014000    0.55079500
 C                 -5.67507800   -0.54142300    0.07867900
 C                 -6.46712100    0.28322100   -0.75146500
 C                 -6.17556600   -1.81611500    0.42716500
 C                 -7.70574400   -0.15477500   -1.21339200
 H                 -6.09571600    1.26664600   -1.02458800
 C                 -7.41560400   -2.24499400   -0.03969700
 H                 -5.58022600   -2.45875200    1.06954700
 C                 -8.18769700   -1.41924800   -0.86206300
 H                 -8.29938400    0.49546000   -1.85123900
 H                 -7.78266600   -3.22906300    0.24152900
 H                 -9.15528800   -1.75679600   -1.22374800
 Pd                -0.55488400    0.78810800   -0.07506300
 P                 -0.34881500   -1.51063100   -0.54213700
 P                  1.14848300    1.74638000   -1.56797500
 C                  1.11276300   -2.29117400    0.27687300
 C                  2.86225000    1.58733200   -0.90849300
 C                  2.38265200   -1.75269000    0.03372500
 C                  1.02992600   -3.32642600    1.21906600
 C                  3.30958300    0.29938900   -0.59009100
 C                  3.71300600    2.65486800   -0.59094500
 C                  3.54564900   -2.15177900    0.69892100
 O                  2.45631200   -0.74330200   -0.90849700
 C                  2.17242400   -3.76525000    1.89052600
 H                  0.07223900   -3.78065900    1.45003100
 C                  4.52330300    0.02177000    0.04332800
 C                  4.94116100    2.41730800    0.02922900
 H                  3.41111100    3.67540200   -0.80282100
 C                  3.41445500   -3.17719300    1.64250700
 C                  4.86185300   -1.45183600    0.32138300
 H                  2.09242000   -4.56390600    2.62264500
 C                  5.33888100    1.11728600    0.35067900
 H                  5.58956700    3.25334500    0.27595200
 H                  4.28286800   -3.52455300    2.19230700
 C                  5.92582600   -1.59790300    1.42100600
 C                  5.40912900   -2.09202800   -0.98578600
 H                  6.29135000    0.96375100    0.84706500
 H                  6.16670500   -2.65215800    1.59021300
 H                  6.85867600   -1.10899200    1.12294200
 H                  5.59634600   -1.16234300    2.37054700
 H                  5.63276900   -3.15317400   -0.82519100
 H                  4.68660400   -2.01695800   -1.80449600
 H                  6.33099000   -1.58783600   -1.29814500
 C                 -0.18132200   -2.03133400   -2.31079600
 H                 -1.04366000   -1.65477000   -2.87166600
 H                  0.72815300   -1.61154500   -2.74414300
 H                 -0.14558200   -3.12299100   -2.39803300
 C                 -1.75217500   -2.57919500   -0.00849500
 H                 -2.64802500   -2.24998500   -0.54192700
 H                 -1.56780600   -3.63379400   -0.24068000
 H                 -1.94578700   -2.46716300    1.06134000
 C                  1.34171100    1.29279200   -3.35681300
 H                  1.71696800    0.27127100   -3.45745100
 H                  0.36293000    1.35392800   -3.84515600
 H                  2.03706800    1.97164400   -3.86340600
 C                  0.85965600    3.55993200   -1.67692000
 H                  1.66529500    4.09126800   -2.19465600
 H                 -0.07347900    3.71201800   -2.22971800
 H                  0.71085800    3.96167100   -0.67166900
 H                 -1.64636400    0.14300700    2.24793900
 
72
TS5a   SCF Done:  E(RM06) =  -2163.34020716
C                  4.92037700   -1.29583000    0.07724700
 C                  3.85270900   -0.98209800   -0.88228700
 O                  5.02506100    0.10514500   -0.35502700
 C                  2.69198600   -0.25369600   -0.37360400
 C                  3.41378400    0.72849400    0.15232700
 H                  3.99914100   -1.22828400   -1.93139800
 H                  4.62396100   -1.38570100    1.12304400
 C                  6.11972200   -2.12085100   -0.32888800
 C                  7.36504600   -1.78860500    0.49978000
 H                  6.32084300   -1.96648100   -1.39597800
 H                  5.84940300   -3.17767400   -0.20082700
 H                  8.21122400   -2.41201700    0.19141200
 H                  7.65220100   -0.73957500    0.37100800
 H                  7.19172200   -1.96368300    1.56841900
 C                  3.51436600    1.99566800    0.80691800
 C                  4.74064500    2.65106100    1.03292700
 C                  2.31878300    2.60663600    1.25560500
 C                  4.76985700    3.87451000    1.69890100
 H                  5.65895700    2.19504800    0.67918500
 C                  2.36679800    3.82870500    1.91811500
 H                  1.37019700    2.10848900    1.07886400
 C                  3.58866800    4.47142800    2.14637900
 H                  5.72513800    4.36628300    1.86513500
 H                  1.43993500    4.28375000    2.25827000
 H                  3.61770100    5.42705700    2.66257100
 Pd                 0.73191300   -0.86508500   -0.63257200
 P                 -0.62363300    0.01293400   -2.41392400
 P                 -0.59540300   -2.43010200    0.59121500
 C                 -2.01793500    1.11411200   -1.88239200
 C                 -1.98772500   -1.69803900    1.57420200
 C                 -2.89174100    0.66363700   -0.87993100
 C                 -2.20728500    2.42784500   -2.33791100
 C                 -2.87621300   -0.81644600    0.93814600
 C                 -2.16334400   -1.88137400    2.95416200
 C                 -3.90472300    1.44626600   -0.31490300
 O                 -2.71044300   -0.63042800   -0.42324200
 C                 -3.20821400    3.23743000   -1.79860500
 H                 -1.55908600    2.83399800   -3.10739500
 C                 -3.88950400   -0.11404400    1.60002800
 C                 -3.16501600   -1.19986400    3.64717400
 H                 -1.50348900   -2.54652900    3.50131700
 C                 -4.04642100    2.75426600   -0.79241600
 C                 -4.79501800    0.79384400    0.75384700
 H                 -3.33322500    4.25406100   -2.16188800
 C                 -4.01710100   -0.31943800    2.97851500
 H                 -3.27953900   -1.35195200    4.71717200
 H                 -4.81257900    3.40403500   -0.38246000
 C                 -5.52670900    1.83913600    1.61082000
 C                 -5.85824600   -0.09026100    0.04183900
 H                 -4.78327600    0.20572100    3.53916800
 H                 -6.17813800    2.46162900    0.98928900
 H                 -6.17232400    1.35263100    2.34889300
 H                 -4.82863600    2.49495900    2.14260600
 H                 -6.50091300    0.52672900   -0.59736400
 H                 -5.38952300   -0.85496100   -0.58515800
 H                 -6.48990100   -0.59675200    0.78129200
 C                 -1.52767900   -1.20358600   -3.50076900
 H                 -0.79838900   -1.89216700   -3.94274700
 H                 -2.22683000   -1.79019500   -2.89924600
 H                 -2.08278900   -0.70690600   -4.30589600
 C                  0.19143800    1.02907200   -3.73963900
 H                  0.95464300    0.39539200   -4.20590200
 H                 -0.49428900    1.37851100   -4.52159900
 H                  0.70712600    1.88570900   -3.29379000
 C                 -1.50046100   -3.73817300   -0.38293700
 H                 -2.19849100   -3.26554100   -1.07871400
 H                 -0.77169200   -4.31070000   -0.96816300
 H                 -2.05675000   -4.42624500    0.26516900
 C                  0.22434900   -3.53219500    1.84539300
 H                 -0.45933200   -4.23472700    2.33853400
 H                  0.98990200   -4.10858800    1.31341700
 H                  0.73653100   -2.92727700    2.60058300
 
 72
IN7a   SCF Done:  E(RM06) =  -2163.45713232
 C                 -2.61131400   -2.32305800   -0.97996900
 C                 -2.41123200   -2.06347900    0.51009700
 O                 -3.26810400   -1.10311700   -1.45042300
 C                 -2.94274000   -0.76319800    0.83193500
 C                 -3.32035600   -0.23595800   -0.39349000
 H                 -2.55058900   -2.92234300    1.16821400
 H                 -1.69602800   -2.41070300   -1.58357900
 C                 -3.51951200   -3.52371700   -1.26090900
 C                 -3.83075700   -3.72846000   -2.74581300
 H                 -4.44967300   -3.39596600   -0.69208700
 H                 -3.02227000   -4.41628300   -0.85612800
 H                 -4.47812700   -4.60109200   -2.89405400
 H                 -4.34131900   -2.85420500   -3.16297500
 H                 -2.91399900   -3.89074400   -3.32746200
 C                 -3.77934200    1.11226600   -0.73539500
 C                 -3.83736800    1.54977000   -2.07223500
 C                 -4.19456300    1.99188300    0.28278600
 C                 -4.27808900    2.83652100   -2.37709000
 H                 -3.52922900    0.87522700   -2.86378800
 C                 -4.62861600    3.27866300   -0.02657400
 H                 -4.18439900    1.63792900    1.30839000
 C                 -4.67300100    3.70706600   -1.35772500
 H                 -4.31397400    3.16105300   -3.41404600
 H                 -4.94976100    3.94482900    0.77036400
 H                 -5.02198600    4.70801300   -1.59844500
 Pd                -0.83707800   -0.79587300    1.20522300
 P                  0.09432100    1.31682800    1.97742600
 P                  1.03111800   -2.27002800    1.14037200
 C                  1.14981500    2.22338100    0.76025000
 C                  2.24808600   -1.97014900   -0.21944600
 C                  2.20636400    1.52801600    0.15644400
 C                  0.91304800    3.53080500    0.31298100
 C                  2.78392400   -0.68222600   -0.35967900
 C                  2.60334100   -2.91521800   -1.19242600
 C                  3.00439300    2.04580700   -0.86755300
 O                  2.43547500    0.23990900    0.60852800
 C                  1.69516800    4.08666600   -0.70115200
 H                  0.10372800    4.11428000    0.73936100
 C                  3.61336900   -0.28843100   -1.41435400
 C                  3.43509700   -2.56151500   -2.25640500
 H                  2.21837000   -3.92806400   -1.13524600
 C                  2.72485900    3.35061900   -1.29064100
 C                  4.13427800    1.15793500   -1.41301100
 H                  1.49528800    5.09905300   -1.04122000
 C                  3.92853200   -1.26038100   -2.37104300
 H                  3.69603000   -3.30358000   -3.00591100
 H                  3.31029200    3.80183500   -2.08468100
 C                  4.59219000    1.60508400   -2.81058600
 C                  5.34612100    1.24549300   -0.44221000
 H                  4.56418400   -1.00832300   -3.21329200
 H                  4.97336300    2.63074700   -2.78425900
 H                  5.41384100    0.97695800   -3.16904300
 H                  3.77797300    1.55943200   -3.54203100
 H                  5.72179300    2.27425600   -0.39348900
 H                  5.07184400    0.93590300    0.57119600
 H                  6.15925000    0.59633800   -0.78785400
 C                  1.17516700    1.29612500    3.48966800
 H                  0.63648600    0.79812600    4.30368000
 H                  2.09443700    0.73934700    3.29274400
 H                  1.44090000    2.31135600    3.80602600
 C                 -1.14571500    2.58685500    2.48793900
 H                 -1.75740400    2.14321900    3.28088500
 H                 -0.68561800    3.50607600    2.86870800
 H                 -1.81131200    2.82450000    1.65363600
 C                  2.12143100   -2.36491200    2.64118100
 H                  2.59964000   -1.39963900    2.82196300
 H                  1.50210600   -2.61030500    3.51110300
 H                  2.89870100   -3.12947300    2.52734600
 C                  0.62367100   -4.06325000    0.93559800
 H                  1.51294600   -4.70401900    0.93080900
 H                 -0.01091900   -4.35571300    1.77920200
 H                  0.05298300   -4.22820200    0.01685600
 
 86
IN1b   SCF Done:  E(RM06) =  -2620.31810871
  C                  3.50961600    1.70916600    0.07172400
 C                  3.88120500    2.96511600    0.59886600
 C                  4.44621100    0.95988400   -0.66064400
 C                  5.16873300    3.45322900    0.39618200
 H                  3.15371000    3.53424500    1.17074300
 C                  5.73221300    1.46334600   -0.85770900
 H                  4.15646500    0.00073200   -1.08129700
 C                  6.09875600    2.70452900   -0.33273200
 H                  5.44785100    4.41861800    0.81033500
 H                  6.45077800    0.87855600   -1.42597000
 H                  7.10381900    3.08791000   -0.48830500
 C                 -0.04264700    1.97561400    1.59055500
 C                 -0.64943400    3.25760300    1.16490900
 O                  0.36046900    3.23245200    2.18622900
 H                 -0.59853500    1.31684000    2.25089700
 C                 -2.03065100    3.68119500    1.60585100
 C                 -2.10874900    5.18702300    1.88476000
 H                 -2.30492700    3.11807400    2.50613400
 H                 -2.74552700    3.40580100    0.81977600
 H                 -3.11647900    5.47471300    2.20560300
 H                 -1.40777800    5.47209600    2.67715000
 H                 -1.86269700    5.77334600    0.99041900
 H                 -0.30081400    3.68501800    0.22209000
 Pd                 1.16787100   -0.68755300    0.10083200
 O                  3.32034200   -1.65276600   -2.36583700
 C                  3.01161400   -2.59671300   -1.61043200
 O                  2.10672900   -2.57988400   -0.70043200
 C                  3.76470800   -3.92484900   -1.72768600
 H                  4.43532700   -4.03340700   -0.86624600
 H                  3.07057500   -4.77176900   -1.70649100
 H                  4.36025200   -3.95586800   -2.64377600
 O                  0.56963600   -0.51824900    3.28040400
 C                  1.70977000   -0.91726900    3.01892500
 O                  2.18319500   -1.18642700    1.83904200
 C                  2.73563400   -1.14991200    4.12686000
 H                  3.50985600   -0.37547800    4.07087800
 H                  2.25179100   -1.10178000    5.10544000
 H                  3.23196300   -2.11756100    4.00120300
 C                  1.00697200    1.32530600    0.81238700
 C                  2.16609700    1.24933700    0.32271100
 P                  0.35900200   -0.07062600   -2.02754900
 P                 -0.63380800   -2.50043100    0.73872500
 C                 -1.20746100    0.89692700   -2.06950800
 C                 -2.34917600   -1.94888000    1.12268700
 C                 -2.37294400    0.34883800   -1.51892700
 C                 -1.29712500    2.18796300   -2.61216900
 C                 -2.98314200   -1.14917100    0.16636400
 C                 -3.04267800   -2.18296500    2.31727400
 C                 -3.59795900    1.02263300   -1.45400300
 O                 -2.27226500   -0.92546000   -1.00536400
 C                 -2.50569500    2.88464500   -2.57715900
 H                 -0.42550900    2.65819400   -3.05414500
 C                 -4.23661400   -0.55864900    0.33320900
 C                 -4.30282500   -1.61653600    2.52184000
 H                 -2.59364000   -2.78739300    3.09862500
 C                 -3.64055300    2.31189100   -1.99701900
 C                 -4.79072200    0.27915800   -0.82989400
 H                 -2.56317500    3.88349700   -2.99991200
 C                 -4.89150100   -0.80899700    1.54567500
 H                 -4.82860900   -1.79847300    3.45495500
 H                 -4.56500700    2.87924200   -1.97621400
 C                 -5.89541900    1.24347800   -0.36926700
 C                 -5.38652500   -0.68229100   -1.89701800
 H                 -5.86689000   -0.37414000    1.73804200
 H                 -6.28859100    1.81719100   -1.21428600
 H                 -6.74034200    0.68814200    0.04962700
 H                 -5.53709100    1.94730700    0.38979600
 H                 -5.76485400   -0.11316600   -2.75414400
 H                 -4.63770400   -1.39153600   -2.26325300
 H                 -6.21684000   -1.25524300   -1.46859900
 C                  0.09050000   -1.45337000   -3.20907800
 H                  1.06020700   -1.92107100   -3.39391500
 H                 -0.60599800   -2.19146400   -2.81270900
 H                 -0.30809600   -1.04937800   -4.14638100
 C                  1.56344100    0.97043200   -2.93688400
 H                  1.20206700    1.17856000   -3.95000000
 H                  1.76164200    1.90920900   -2.41606000
 H                  2.48114600    0.37978800   -2.98680200
 C                 -0.92196700   -3.83661900   -0.51568900
 H                 -1.50401000   -3.45682700   -1.35841200
 H                  0.05157100   -4.17721100   -0.87835000
 H                 -1.46658500   -4.67750600   -0.07173600
 C                 -0.15155800   -3.51318600    2.20058400
 H                  0.84459400   -3.92232800    2.00679000
 H                 -0.10163700   -2.88395300    3.09075100
 H                 -0.84787400   -4.34298700    2.36625200
 
86
TS1b   SCF Done:  E(RM06) =  -2620.27696003
C                 -0.04952300    2.30809000    1.28455300
 C                  0.92126200    3.29263900    0.70590200
 O                  1.45160100    2.45170600   -0.28205400
 H                  0.37190900    4.11503000    0.21652300
 C                  1.94212600    3.89509800    1.67453600
 C                  2.92866400    4.81181700    0.94535300
 H                  2.48655500    3.08290500    2.16212500
 H                  1.40103400    4.45928700    2.44865800
 H                  3.66385900    5.22776300    1.64392200
 H                  3.47190500    4.25731400    0.17330800
 H                  2.41448400    5.65277000    0.46131800
 C                 -1.38879500    2.35157100    0.98962600
 C                 -2.60180600    2.47737400    0.82495800
 C                 -3.99331700    2.64882600    0.68138400
 C                 -4.50601200    3.75921300   -0.03097700
 C                 -4.89067700    1.71774300    1.25663500
 C                 -5.87911800    3.92725000   -0.16223300
 H                 -3.81465200    4.47274800   -0.46807700
 C                 -6.26172700    1.90093800    1.12229200
 H                 -4.49206100    0.86745300    1.80037700
 C                 -6.75711300    3.00169000    0.41381400
 H                 -6.26953700    4.78037700   -0.70924000
 H                 -6.94856800    1.18772100    1.56852100
 H                 -7.82991700    3.13998200    0.31167300
 H                  0.30279700    1.53927800    1.97883000
 Pd                 1.66619000    0.38063100    0.01133600
 O                  3.63055000    1.00938100   -2.95984200
 C                  4.38568000    0.60811900   -2.04142200
 O                  4.05894600   -0.09604800   -1.03178000
 C                  5.86845300    1.01951700   -2.10389200
 H                  6.04165700    1.83973900   -1.39462600
 H                  6.51911800    0.19027300   -1.80448600
 H                  6.14254600    1.36436400   -3.10568900
 O                  1.07313700    0.16202800    3.21862300
 C                  2.24333900    0.49587500    2.97208500
 O                  2.74580900    0.69331200    1.79641600
 C                  3.22261600    0.75972600    4.11436400
 H                  3.17787000    1.82298700    4.38291000
 H                  2.93842100    0.17825300    4.99600200
 H                  4.25145500    0.53235900    3.82329900
 P                  0.51457200    0.24235700   -2.06114000
 P                  2.04846600   -1.92946100    0.38123200
 C                 -1.25828000   -0.24016600   -1.90626700
 C                  0.61988200   -2.88585800    1.03796800
 C                 -1.54538300   -1.46517700   -1.29587300
 C                 -2.34900600    0.54271000   -2.30741600
 C                 -0.54835500   -2.87146300    0.27125300
 C                  0.56576900   -3.54276700    2.27352100
 C                 -2.83010100   -1.92603700   -1.00329700
 O                 -0.45338500   -2.23486200   -0.95116700
 C                 -3.65315700    0.09946700   -2.07211200
 H                 -2.18579500    1.50049100   -2.79092000
 C                 -1.76937600   -3.41428300    0.67192200
 C                 -0.62937900   -4.12553900    2.70125400
 H                  1.44154900   -3.58262900    2.91290100
 C                 -3.89197200   -1.11042400   -1.41428800
 C                 -2.95973400   -3.28775000   -0.29608100
 H                 -4.49314200    0.71218600   -2.38653000
 C                 -1.78576800   -4.05095800    1.91921800
 H                 -0.66588000   -4.62923500    3.66295000
 H                 -4.91648700   -1.41454300   -1.22610000
 C                 -4.30544000   -3.42534700    0.43433700
 C                 -2.85365800   -4.41314100   -1.36366500
 H                 -2.70316000   -4.49479500    2.29180900
 H                 -5.13923600   -3.34954600   -0.27074400
 H                 -4.38870700   -4.40690100    0.91157300
 H                 -4.43260900   -2.65637000    1.20422700
 H                 -3.67312000   -4.33088900   -2.08724500
 H                 -1.90878300   -4.35789900   -1.91346900
 H                 -2.91200200   -5.39797800   -0.88585400
 C                  1.15050700   -0.85984800   -3.39064500
 H                  2.20129000   -0.59011200   -3.53350500
 H                  1.04245900   -1.91356700   -3.13721000
 H                  0.58470300   -0.65928800   -4.30776400
 C                  0.49540100    1.85886300   -2.92225400
 H                 -0.01756700    1.76474800   -3.88589800
 H                  0.03166500    2.63336400   -2.31247800
 H                  1.54681400    2.11131500   -3.08543900
 C                  2.65675200   -2.93232900   -1.04010800
 H                  1.85189100   -3.16823700   -1.73567700
 H                  3.43013300   -2.34428200   -1.54012300
 H                  3.07843100   -3.87098300   -0.66416900
 C                  3.40562700   -2.19575600    1.58892900
 H                  4.25458300   -1.59874800    1.24647100
 H                  3.12602900   -1.87638000    2.59312700
 H                  3.68419000   -3.25501600    1.61006100
 
86
IN2b   SCF Done:  E(RM06) =  -2620.29865755
 C                 -0.68231800   -1.84026300    0.55378200
 C                 -1.47261800   -2.70629700   -0.43690000
 O                 -2.51072000   -1.85616900   -0.87769800
 H                 -0.81229300   -2.97644600   -1.28380700
 C                 -2.00801300   -4.00132200    0.18642600
 C                 -2.84538000   -4.81953200   -0.80064500
 H                 -2.61177900   -3.74317400    1.06525100
 H                 -1.15287300   -4.59447000    0.54140900
 H                 -3.22473600   -5.73445900   -0.33014200
 H                 -3.70309600   -4.23902500   -1.15567100
 H                 -2.25294000   -5.11667700   -1.67618800
 C                  0.72763500   -1.84363400    0.48128500
 C                  1.93562800   -2.02872900    0.51259100
 C                  3.32977700   -2.29894700    0.59842800
 C                  4.01097600   -2.92538200   -0.46746000
 C                  4.04926900   -1.97392600    1.76924800
 C                  5.36887900   -3.21435500   -0.36259000
 H                  3.46107300   -3.18061900   -1.36763600
 C                  5.40776300   -2.26604400    1.86367600
 H                  3.52796300   -1.49698200    2.59321200
 C                  6.07197200   -2.88596700    0.80048300
 H                  5.88069200   -3.70053700   -1.18885100
 H                  5.94961000   -2.01479200    2.77158100
 H                  7.13109400   -3.11580700    0.87981300
 H                 -1.04034700   -1.85138100    1.58492900
 Pd                -1.91109200   -0.13078700   -0.00140700
 O                 -4.22359000    0.56464200   -2.48792000
 C                 -4.44369400    1.11608400   -1.39844900
 O                 -3.58945300    1.30987100   -0.44890200
 C                 -5.84427200    1.64920600   -1.08586800
 H                 -6.31949500    0.98761700   -0.35101800
 H                 -5.79368900    2.64840800   -0.63973000
 H                 -6.46002000    1.67606000   -1.98883300
 O                 -1.94699900   -1.30744900    3.28851300
 C                 -3.04492400   -1.13128600    2.73861400
 O                 -3.25538100   -0.61160000    1.57261100
 C                 -4.34047600   -1.53390700    3.44479200
 H                 -4.84613300   -2.31750400    2.86927500
 H                 -4.12375600   -1.90129000    4.45085400
 H                 -5.02499500   -0.68055200    3.50043300
 P                 -0.88971200    0.32917200   -2.12867200
 P                 -1.16190200    1.78929800    1.33139800
 C                  0.93990700    0.31565900   -2.29685900
 C                  0.61684900    1.93267200    1.76244700
 C                  1.69285800    1.14081300   -1.45811900
 C                  1.64112800   -0.46717200   -3.22532100
 C                  1.52585500    1.98322300    0.70287900
 C                  1.14202200    1.97688900    3.06107600
 C                  3.08826500    1.20207800   -1.45474700
 O                  0.97877500    1.91533000   -0.56567000
 C                  3.03471700   -0.41112000   -3.27450900
 H                  1.10767800   -1.12513800   -3.90298200
 C                  2.91099300    2.07026100    0.84918400
 C                  2.52286500    2.06412300    3.25139800
 H                  0.48317800    1.92917200    3.92185100
 C                  3.75141400    0.40266900   -2.39170700
 C                  3.75401500    2.14294000   -0.43587200
 H                  3.57027500   -1.01752400   -3.99932700
 C                  3.39776900    2.10755300    2.16110600
 H                  2.92299900    2.09450500    4.26074700
 H                  4.83526100    0.40334700   -2.43617400
 C                  5.22473000    1.77664500   -0.18474300
 C                  3.69247100    3.59577000   -0.98731200
 H                  4.46588200    2.16779700    2.34243500
 H                  5.80528900    1.85814900   -1.10936200
 H                  5.67614200    2.47220900    0.53015000
 H                  5.33507100    0.75958100    0.20472600
 H                  4.25833700    3.67005000   -1.92313900
 H                  2.66313900    3.90949200   -1.18682800
 H                  4.12750300    4.29549200   -0.26445800
 C                 -1.37044200    1.95692200   -2.83984000
 H                 -2.45519700    1.94652600   -2.96231600
 H                 -1.06638800    2.78931000   -2.20553800
 H                 -0.88456300    2.05913900   -3.81690000
 C                 -1.49579300   -0.84135900   -3.39753500
 H                 -1.15238300   -0.51913500   -4.38722000
 H                 -1.16428900   -1.86171900   -3.20105600
 H                 -2.58523100   -0.79521200   -3.34384300
 C                 -1.55706900    3.41670900    0.55999400
 H                 -0.84672800    3.65213200   -0.23389900
 H                 -2.56436200    3.34985300    0.14265400
 H                 -1.51070000    4.20416100    1.32000000
 C                 -2.04078100    1.91029600    2.93652700
 H                 -3.11307300    1.94398900    2.72648100
 H                 -1.83215100    1.03352000    3.55197900
 H                 -1.74840900    2.82644400    3.46074800
 
104
IN3b   SCF Done:  E(RM06) =  -3378.04398152
 C                 -1.11767400    3.29237800    0.41153600
 C                 -2.49835400    3.24523100    0.13523600
 C                 -0.45036300    4.53360200    0.40023000
 C                 -3.19604000    4.42096400   -0.13254700
 H                 -3.00821800    2.28801600    0.12806400
 C                 -1.15932600    5.70064100    0.13127800
 H                  0.61496700    4.55538500    0.60415500
 C                 -2.53102100    5.64968500   -0.13484200
 H                 -4.26107200    4.37628900   -0.34413700
 H                 -0.63824600    6.65408900    0.12365200
 H                 -3.07839000    6.56400600   -0.34812700
 C                 -0.00784200    0.01336500    2.32271900
 C                 -0.64286000   -1.31222900    2.21544800
 O                 -1.27456700   -0.25974900    2.99837300
 H                  0.83219800    0.13057800    3.00336800
 C                 -7.48170900   -0.88848200   -0.63966200
 C                 -6.11480700   -0.96138200   -0.36099500
 C                 -5.59452300   -0.25951000    0.75037500
 C                 -6.47012100    0.48165200    1.55464500
 C                 -7.83055400    0.55854600    1.25940400
 C                 -8.33655900   -0.12550400    0.15726900
 H                 -7.88319500   -1.44060200   -1.48083000
 H                 -6.06873200    1.00853300    2.41268300
 H                 -8.48777800    1.14889300    1.89117600
 H                 -9.39468900   -0.07835600   -0.08276000
 C                 -4.13147200   -0.22349400    1.07782300
 O                 -3.24556500   -0.32066600    0.24243400
 O                 -3.89744900   -0.03298200    2.37598200
 H                 -2.90886200    0.00913700    2.52041800
 C                 -5.26436100   -1.83661000   -1.26043300
 F                 -4.45619700   -2.66398500   -0.55872600
 F                 -4.48846100   -1.12695100   -2.10817300
 F                 -6.03611500   -2.63468900   -2.03893100
 C                 -0.15321000   -2.50018300    3.00556500
 C                 -1.29610500   -3.44271100    3.39981200
 H                  0.37077900   -2.14117300    3.89937400
 H                  0.58494300   -3.03573500    2.39548100
 H                 -0.91873700   -4.29395700    3.97754900
 H                 -2.03978400   -2.92241000    4.01431400
 H                 -1.80782600   -3.83819500    2.51382900
 H                 -1.18776700   -1.52692700    1.29745700
 Pd                 1.60551000    1.50175900   -0.08407500
 O                  0.95838100    3.42355100   -2.83708600
 C                  2.12844500    3.54002900   -2.43264900
 O                  2.71634000    2.80505400   -1.55444000
 C                  3.01641200    4.65182600   -3.00455700
 H                  3.24303700    5.38021600   -2.21643900
 H                  3.97281900    4.24289300   -3.34964700
 H                  2.51662600    5.16367800   -3.83107600
 O                  2.58289600    1.48481100    3.04351900
 C                  2.57490200    2.61320400    2.53647400
 O                  2.32290800    2.90264700    1.29604900
 C                  2.89019700    3.84950600    3.37802700
 H                  1.98923600    4.46705600    3.47462300
 H                  3.23021000    3.55362300    4.37335300
 H                  3.65515800    4.46318800    2.89066600
 C                 -0.02300400    1.01996100    1.26806700
 C                 -0.40072600    2.08892400    0.73296100
 P                  0.62502900    0.23731500   -1.81053200
 P                  3.99793500    0.36498600   -0.01860500
 C                  0.28434100   -1.54711700   -1.50409000
 C                  4.20948000   -1.38764400    0.50889500
 C                  1.34196700   -2.41415000   -1.20338200
 C                 -1.00658100   -2.09599000   -1.54888800
 C                  3.41666400   -2.33918600   -0.14012500
 C                  5.03081700   -1.84582900    1.54768200
 C                  1.18205900   -3.77776900   -0.93234400
 O                  2.60453000   -1.85943600   -1.15708600
 C                 -1.20264600   -3.45270800   -1.28519900
 H                 -1.86636400   -1.47227900   -1.75884400
 C                  3.37651600   -3.69507200    0.19055200
 C                  5.02561400   -3.19581500    1.90612000
 H                  5.66084500   -1.15038500    2.09262600
 C                 -0.12265100   -4.28317500   -0.97653300
 C                  2.44880100   -4.59840900   -0.63696000
 H                 -2.21005800   -3.85622100   -1.30718200
 C                  4.20499700   -4.11015900    1.24086200
 H                  5.66173600   -3.53855500    2.71743500
 H                 -0.30539200   -5.33239200   -0.76890400
 C                  2.12851100   -5.91588400    0.08611100
 C                  3.15016500   -4.93255600   -1.98421000
 H                  4.21474600   -5.15070200    1.54819900
 H                  1.48251900   -6.54890400   -0.53038400
 H                  3.04390100   -6.48757600    0.26870300
 H                  1.63059000   -5.74866900    1.04749000
 H                  2.49567900   -5.54793600   -2.61244800
 H                  3.40298400   -4.02603400   -2.54258700
 H                  4.07677400   -5.48905900   -1.80154000
 C                  1.55579200    0.25661900   -3.39483900
 H                  1.57182100    1.28905800   -3.74984300
 H                  2.57374700   -0.10990700   -3.26655300
 H                  1.03317200   -0.37768200   -4.11971900
 C                 -0.99777500    0.93505800   -2.28998400
 H                 -1.36454400    0.44485800   -3.19874000
 H                 -1.73380000    0.82003200   -1.49265500
 H                 -0.81417100    1.99316300   -2.49071000
 C                  4.90278200    0.40321800   -1.63763300
 H                  4.51245900   -0.35717200   -2.31810600
 H                  4.74879900    1.39003800   -2.08157300
 H                  5.97332500    0.22030700   -1.49116200
 C                  5.18402300    1.28731500    1.05063400
 H                  5.17658100    2.33268600    0.72764700
 H                  4.86032000    1.24628900    2.09249600
 H                  6.20366000    0.89717500    0.95708800
 
104    
TS2b   SCF Done:  E(RM06) =  -3378.00879959
C                  1.44533200    0.68501900    0.17768400
 C                  1.93385200   -0.43064800   -0.02229000
 C                  2.57942600   -1.64952300   -0.30942500
 C                  2.59117100   -2.13225400   -1.63961900
 C                  3.24454000   -2.37275900    0.70765800
 C                  3.26353300   -3.31065800   -1.93899100
 H                  2.05493800   -1.58091100   -2.40292900
 C                  3.91345600   -3.54875000    0.39107700
 H                  3.21735900   -2.00382200    1.72515600
 C                  3.92559400   -4.01665100   -0.92789600
 H                  3.27492000   -3.68145000   -2.95974800
 H                  4.42889500   -4.10213200    1.17042300
 H                  4.45261600   -4.93618900   -1.16848800
 C                  0.91411600    1.95417500    0.25637300
 C                  0.85067600    2.82572700   -0.97410300
 O                  2.07114800    3.44171900   -0.67500400
 H                  0.85569800    2.45853900    1.21532400
 C                  7.84933400   -0.49461300   -0.90026900
 C                  6.78904700    0.23986600   -0.35586900
 C                  6.00755500    1.06949000   -1.18708900
 C                  6.31169900    1.11600200   -2.55390500
 C                  7.38020900    0.39828000   -3.08885500
 C                  8.15541000   -0.40939800   -2.25775500
 H                  8.43430900   -1.14288100   -0.25792300
 H                  5.68989300    1.73553500   -3.19103400
 H                  7.60263900    0.46673700   -4.15074400
 H                  8.98807300   -0.97976700   -2.66028100
 C                  4.88621900    1.96405200   -0.67413700
 O                  5.00142400    2.52349700    0.41592000
 O                  3.89678500    2.07818500   -1.50767300
 H                  2.97865100    2.81048100   -1.05366400
 C                  6.52247300    0.08293400    1.12573500
 F                  5.20947500   -0.05595800    1.41546000
 F                  7.00046500    1.10345200    1.86435100
 F                  7.12618500   -1.04013800    1.61229100
 C                 -0.28879900    3.83184500   -1.07476300
 C                 -0.10877500    4.75888300   -2.28039800
 H                 -0.30268800    4.42902200   -0.15389900
 H                 -1.23776900    3.28686600   -1.14419200
 H                 -0.90508300    5.51108900   -2.32158400
 H                  0.85219900    5.28046200   -2.22458700
 H                 -0.13276200    4.19529300   -3.22168200
 H                  0.89183000    2.20772200   -1.88300300
 Pd                -0.93407500    0.10942200    0.79243500
 P                 -1.73632400   -2.22896000    0.68239600
 O                 -0.21758800    0.08847100    2.70649300
 O                 -1.67486600    0.50514300   -1.05884700
 C                 -3.18493300   -2.36885500   -0.45175100
 C                 -2.43794800   -2.83332800    2.28365700
 C                 -0.62055200   -3.60128900    0.19025200
 C                  0.49213400   -0.89486100    3.19794600
 C                 -1.27216300   -0.19426700   -2.09215400
 C                 -4.23313800   -1.43558800   -0.39691500
 C                 -3.27586600   -3.37508000   -1.42514100
 H                 -1.62845100   -2.89415200    3.01449800
 H                 -3.20462700   -2.14615200    2.65031900
 H                 -2.88693300   -3.82435900    2.15188900
 H                  0.21833900   -3.58614300    0.88869700
 H                 -1.12185100   -4.57383100    0.24957300
 H                 -0.24803800   -3.42626700   -0.82044000
 O                  0.64182800   -2.00489900    2.68744200
 C                  1.17527500   -0.52285200    4.50779600
 O                 -0.52980500   -1.17454200   -2.05390000
 C                 -1.86040500    0.30062800   -3.40767600
 C                 -5.34705300   -1.47561400   -1.24570700
 O                 -4.13983200   -0.42901400    0.55102900
 C                 -4.36417400   -3.43537800   -2.29359200
 H                 -2.48395200   -4.10916000   -1.52002000
 H                  0.51994400    0.07778800    5.14549400
 H                  1.48855100   -1.42609300    5.03650800
 H                  2.06422400    0.08017300    4.28496700
 H                 -2.15747500    1.35077300   -3.35856000
 H                 -1.13482300    0.15154200   -4.21209500
 H                 -2.74905300   -0.29904400   -3.63945700
 C                 -5.38948600   -2.49350300   -2.20436700
 C                 -6.46276000   -0.44457200   -1.02665400
 C                 -4.66303200    0.80169900    0.20552300
 H                 -4.41369300   -4.21945500   -3.04374600
 H                 -6.22834500   -2.55933300   -2.88857900
 C                 -5.79403900    0.87268600   -0.61442500
 C                 -7.34890600   -0.27562600   -2.27166100
 C                 -7.35552400   -0.92974100    0.15164200
 C                 -4.01449800    1.93816400    0.71637900
 C                 -6.26528300    2.14704400   -0.95017500
 H                 -7.84205600   -1.21806900   -2.52828600
 H                 -8.14674100    0.44898000   -2.08259600
 H                 -6.77490800    0.06205600   -3.14145400
 H                 -7.82535300   -1.88829500   -0.09735700
 H                 -6.77302300   -1.06589600    1.06852400
 H                 -8.14686000   -0.19917900    0.35644000
 P                 -2.52153600    1.71599100    1.74460700
 C                 -4.52699500    3.19585600    0.36651100
 C                 -5.64091400    3.29739200   -0.46523500
 H                 -7.13344900    2.25037600   -1.59206400
 C                 -3.15455000    0.98488400    3.31583700
 C                 -2.03151300    3.40210900    2.29995100
 H                 -4.05308100    4.09935700    0.73574200
 H                 -6.02753800    4.27617400   -0.73369700
 H                 -3.65927600    0.03902600    3.11067500
 H                 -2.30846900    0.79677400    3.98084800
 H                 -3.86048900    1.67178600    3.79573900
 H                 -2.84487000    3.89666000    2.84277500
 H                 -1.17962200    3.29304900    2.97957100
 H                 -1.72278700    4.02719700    1.46007700
 
104    
IN4b   SCF Done:  E(RM06) =  -3378.02184834
C                  1.45735400    0.00558900   -1.05391900
 C                  1.69896200   -1.20390500   -1.14847500
 C                  2.11277800   -2.53926900   -1.32973900
 C                  1.59658500   -3.30141900   -2.40430700
 C                  3.07000600   -3.10836300   -0.45708700
 C                  2.03760100   -4.60490100   -2.59756800
 H                  0.84240900   -2.85995900   -3.04544900
 C                  3.50476700   -4.41108300   -0.66934400
 H                  3.46248000   -2.51344900    0.35867300
 C                  2.99046800   -5.15907600   -1.73452300
 H                  1.64195700   -5.19249000   -3.42097500
 H                  4.24610600   -4.84634900   -0.00572000
 H                  3.33369000   -6.17802200   -1.89281600
 C                  1.08880600    1.33702600   -0.96514800
 C                  0.72958800    2.07923200   -2.26409700
 O                  1.85058800    2.85978700   -2.58612700
 H                  1.59190900    1.92648800   -0.19845700
 C                  7.67427500    0.35794800    0.77799600
 C                  6.32389400    0.67447800    0.58107900
 C                  5.91124600    1.33858700   -0.59199200
 C                  6.88677300    1.64720000   -1.54943300
 C                  8.23361700    1.35366400   -1.34320600
 C                  8.63178100    0.70708000   -0.17248700
 H                  7.97451700   -0.17005700    1.67634300
 H                  6.55960100    2.12566600   -2.46672100
 H                  8.96919000    1.62160700   -2.09775200
 H                  9.67701300    0.46362800   -0.00220700
 C                  4.46962800    1.77843400   -0.87677200
 O                  3.82894100    2.28355300    0.06742400
 O                  4.09846900    1.60463900   -2.08100400
 H                  2.71205000    2.35108800   -2.41828500
 C                  5.34749100    0.26178100    1.65563800
 F                  4.20990000   -0.28216500    1.15396900
 F                  4.98687700    1.27404200    2.47284800
 F                  5.87831100   -0.69583700    2.46984800
 C                 -0.47978000    3.01779100   -2.19387500
 C                 -0.75771900    3.67808400   -3.54789500
 H                 -0.25770500    3.79780100   -1.45584900
 H                 -1.35492500    2.45555500   -1.85804300
 H                 -1.60987500    4.36525500   -3.47838700
 H                  0.11319200    4.24333600   -3.89223200
 H                 -0.99762900    2.92883000   -4.31347400
 H                  0.52656900    1.31388200   -3.03353700
 Pd                -0.48682200    0.04714000    0.26367400
 P                 -1.68043700   -2.07429600    0.99122700
 O                  0.77750400    0.24054400    1.85575400
 O                 -1.81960800    0.20916200   -1.26795100
 C                 -3.40632900   -2.14626000    0.33936600
 C                 -1.92487200   -2.29025000    2.81169000
 C                 -0.93808200   -3.68102500    0.50223900
 C                  1.36133000   -0.78658500    2.42577800
 C                 -1.89643200   -0.71889400   -2.19279000
 C                 -4.25142400   -1.03322600    0.45884700
 C                 -3.91329400   -3.25936900   -0.34724600
 H                 -0.94351400   -2.35106700    3.28783500
 H                 -2.48059900   -1.44988100    3.23253400
 H                 -2.48233200   -3.21270500    3.00946900
 H                  0.07213500   -3.69523200    0.91508400
 H                 -1.50529000   -4.52790200    0.90430700
 H                 -0.88268100   -3.74526300   -0.58570300
 O                  1.19329300   -1.96640400    2.12371200
 C                  2.25481700   -0.37607900    3.58767200
 O                 -1.27512600   -1.77915900   -2.20137900
 C                 -2.85316100   -0.34611900   -3.31732800
 C                 -5.54543600   -0.97543400   -0.07144000
 O                 -3.74608200    0.06334300    1.13680700
 C                 -5.19944000   -3.23962000   -0.88539600
 H                 -3.29684500   -4.14058300   -0.48303700
 H                  1.64499200   -0.33518000    4.49976900
 H                  3.03597100   -1.12571300    3.73151200
 H                  2.70609900    0.60323400    3.42604300
 H                 -3.57267800    0.41475300   -3.00717900
 H                 -2.27198300    0.04618000   -4.16076500
 H                 -3.37627600   -1.24427000   -3.65725300
 C                 -6.00448900   -2.10734200   -0.75384000
 C                 -6.38003900    0.29161400    0.17351100
 C                 -4.13798700    1.30506600    0.68347800
 H                 -5.57462100   -4.10959000   -1.41668500
 H                 -6.99841300   -2.11295200   -1.18797400
 C                 -5.41865700    1.48825400    0.15579700
 C                 -7.50672200    0.44770600   -0.86112800
 C                 -7.01728500    0.19754700    1.58925200
 C                 -3.19107100    2.33550000    0.78403300
 C                 -5.73914900    2.77323000   -0.29869100
 H                 -8.19980000   -0.39750900   -0.81129100
 H                 -8.09852500    1.34502000   -0.65635800
 H                 -7.11805600    0.51564700   -1.88299900
 H                 -7.69014800   -0.66584000    1.64612900
 H                 -6.25558100    0.08553300    2.36765100
 H                 -7.59623300    1.10246000    1.80759200
 P                 -1.54084600    1.91019100    1.41957000
 C                 -3.55340700    3.61089600    0.32833500
 C                 -4.82168500    3.82331300   -0.21016500
 H                 -6.71784700    2.96644800   -0.72472500
 C                 -1.79547100    1.47868800    3.19182700
 C                 -0.56891400    3.46043600    1.54744100
 H                 -2.84646900    4.43243200    0.38281200
 H                 -5.09842800    4.81176300   -0.56457900
 H                 -2.56091500    0.70892100    3.29336900
 H                 -0.85155800    1.11795800    3.60623100
 H                 -2.11674500    2.37351900    3.73662400
 H                 -1.06953400    4.17571000    2.20968900
 H                  0.40340300    3.20266200    1.97916100
 H                 -0.40016500    3.91814200    0.57228200
 
72    
TS6a   SCF Done:  E(RM06) =  -2163.40809365
C                 -4.58298100    0.39595400   -1.18409900
 C                 -5.59566000   -0.43129400   -0.62564200
 C                 -6.32758600   -1.32966000   -1.43558600
 C                 -5.90058200   -0.37723100    0.75403700
 C                 -7.32001600   -2.13658100   -0.88518000
 H                 -6.10548800   -1.38154400   -2.49754600
 C                 -6.89270700   -1.19111700    1.29490900
 H                 -5.35436300    0.31692800    1.38592400
 C                 -7.60832500   -2.07520300    0.48159300
 H                 -7.87189200   -2.81875500   -1.52732100
 H                 -7.11272600   -1.13153600    2.35812900
 H                 -8.38324000   -2.70694600    0.90752100
 C                 -3.72674100    1.12434700   -1.66821300
 C                 -2.77497700    1.96850700   -2.26925900
 C                 -1.86228500    2.72390600   -1.56908300
 O                 -1.77407900    2.74633300   -0.25309400
 C                 -0.89882000    3.63404500   -2.31107700
 C                 -1.04576800    5.10792500   -1.90404700
 H                 -1.04424200    3.52837900   -3.39261600
 H                  0.12699100    3.30203800   -2.09060800
 H                 -0.31486200    5.73488900   -2.42927700
 H                 -2.04801000    5.48167100   -2.14590900
 H                 -0.89316500    5.22948700   -0.82687200
 H                 -2.77587700    2.03323200   -3.35496400
 Pd                -0.19512400    1.25029300    0.76993800
 P                  2.18319800    1.96435000    1.21230400
 P                 -0.49650300   -0.91549200    1.42398200
 C                  3.44374700    1.12739600    0.15368400
 C                  0.37563100   -2.13002100    0.34335700
 C                  3.35764200   -0.26336100   -0.00984500
 C                  4.43194900    1.79637000   -0.58262900
 C                  1.74580300   -1.96769700    0.08733000
 C                 -0.27661900   -3.18685800   -0.30776100
 C                  4.17841300   -0.99945800   -0.87065700
 O                  2.38357700   -0.91755800    0.72426500
 C                  5.27017800    1.09398600   -1.44938500
 H                  4.54001500    2.87271500   -0.49688900
 C                  2.47767300   -2.79114600   -0.77487800
 C                  0.42165900   -4.02361900   -1.17859100
 H                 -1.33796600   -3.34875700   -0.15437600
 C                  5.14043600   -0.28812900   -1.59679300
 C                  3.98370600   -2.52223600   -0.91557800
 H                  6.02672800    1.62719200   -2.01832400
 C                  1.78324300   -3.82587000   -1.41222900
 H                 -0.09995500   -4.83252000   -1.68215700
 H                  5.79886900   -0.80949000   -2.28362800
 C                  4.56206700   -3.13900100   -2.19907900
 C                  4.71272300   -3.14982000    0.30675300
 H                  2.30210900   -4.48785900   -2.09725800
 H                  5.63839400   -2.95303900   -2.26662800
 H                  4.43387400   -4.22587600   -2.19820700
 H                  4.08511800   -2.73586200   -3.09906800
 H                  5.78886400   -2.94700300    0.25427600
 H                  4.33630400   -2.74383800    1.25095400
 H                  4.56581000   -4.23613500    0.32079400
 C                  2.82937500    1.65890100    2.92705200
 H                  2.18350800    2.17524000    3.64620800
 H                  2.80515300    0.58917400    3.15267000
 H                  3.85692900    2.02188000    3.04346300
 C                  2.58017200    3.76199400    1.01974800
 H                  1.92028300    4.31801400    1.69519900
 H                  3.61866700    4.00731900    1.26901300
 H                  2.36189300    4.09272200   -0.00067000
 C                  0.13898800   -1.32904600    3.11434000
 H                  1.21467500   -1.14627300    3.16768100
 H                 -0.36016600   -0.68737200    3.84829900
 H                 -0.05748600   -2.37883800    3.36178000
 C                 -2.21836600   -1.56313500    1.52700600
 H                 -2.25935700   -2.61105400    1.84482200
 H                 -2.74971300   -0.95142700    2.26340000
 H                 -2.72755000   -1.44148100    0.56759400
 H                 -1.72070400    1.33106700    0.33259100
 
 72    
IN8a   SCF Done:  E(RM06) =  -2163.44447825
C                  5.57319200   -0.27596100    0.77834900
 C                  6.58369000    0.25821700   -0.06399800
 C                  7.93828600    0.26577100    0.34431300
 C                  6.27211700    0.79839900   -1.33350400
 C                  8.92932700    0.79029500   -0.48081900
 H                  8.19602800   -0.14519800    1.31617300
 C                  7.27062500    1.32184200   -2.15072900
 H                  5.23799300    0.79592800   -1.66595800
 C                  8.60490100    1.32268200   -1.73252000
 H                  9.96334000    0.78427900   -0.14409600
 H                  7.00593800    1.73117000   -3.12297800
 H                  9.38132600    1.73163400   -2.37362900
 C                  4.70948600   -0.74003700    1.51184500
 C                  3.76380800   -1.29824000    2.38953100
 C                  2.39720600   -1.27759400    2.18487500
 O                  1.85938100   -0.65609000    1.17017900
 H                  0.32280900   -2.69251700    0.47175700
 C                  1.48560000   -1.93607400    3.20554900
 C                  0.49832700   -0.95276800    3.85134000
 H                  2.08975200   -2.42001200    3.98136000
 H                  0.91742300   -2.72653800    2.69410600
 H                 -0.15830700   -1.46961700    4.56178500
 H                  1.03065800   -0.16294700    4.39581200
 H                 -0.13219200   -0.47573100    3.09337000
 H                  4.13882300   -1.76148200    3.29934700
 Pd                 0.21270800   -1.19206000    0.01450600
 P                  0.15840100    1.24965800   -0.56609900
 P                 -1.45350300   -2.08587300   -1.29041300
 C                 -1.28175600    2.18379900    0.10882900
 C                 -3.16854900   -1.72813700   -0.72424500
 C                 -2.56355200    1.67765100   -0.13561000
 C                 -1.18949800    3.31164000    0.93650600
 C                 -3.55672300   -0.39075500   -0.57474500
 C                 -4.09289400   -2.71247300   -0.34697500
 C                 -3.73559800    2.19939100    0.41771200
 O                 -2.63872300    0.56735700   -0.96073200
 C                 -2.33897000    3.87176100    1.49665400
 H                 -0.22055000    3.74310100    1.16496600
 C                 -4.78645000    0.01138300   -0.04526500
 C                 -5.33528400   -2.34805800    0.17372000
 H                 -3.84215800   -3.76398100   -0.43838600
 C                 -3.59669900    3.31698500    1.24891500
 C                 -5.06433600    1.52074700    0.04744600
 H                 -2.25375800    4.74166800    2.14168400
 C                 -5.67421700   -1.00237500    0.33223400
 H                 -6.04154600   -3.11871200    0.46874200
 H                 -4.47101600    3.76320000    1.71084900
 C                 -6.17452700    1.83865000    1.06177800
 C                 -5.51023600    2.02899400   -1.35295100
 H                 -6.64086100   -0.74813000    0.75389000
 H                 -6.37136800    2.91478100    1.09547900
 H                 -7.11413600    1.35889000    0.77014100
 H                 -5.91540100    1.50357100    2.07200200
 H                 -5.68488900    3.11077300   -1.32684500
 H                 -4.75190100    1.82568300   -2.11554800
 H                 -6.44049600    1.53586300   -1.65799000
 C                  0.20507000    1.77284500   -2.34492200
 H                  1.04639300    1.27336300   -2.83772500
 H                 -0.71679300    1.48746300   -2.85742500
 H                  0.33250700    2.85749700   -2.43274400
 C                  1.62067400    2.13859400    0.11005700
 H                  2.51923900    1.65929000   -0.28738700
 H                  1.62383200    3.19829100   -0.16717400
 H                  1.65862100    2.03119700    1.19602600
 C                 -1.45079400   -1.57674800   -3.06704200
 H                 -1.67917900   -0.51354400   -3.15683600
 H                 -0.45840900   -1.76244400   -3.49092900
 H                 -2.19638300   -2.14930000   -3.63022700
 C                 -1.40021800   -3.91955400   -1.44045100
 H                 -2.18026600   -4.30046500   -2.10850500
 H                 -0.42014400   -4.18824900   -1.84747000
 H                 -1.49028100   -4.38616900   -0.45606300
 
90    
TS7a   SCF Done:  E(RM06) =  -2921.18039604
 C                  1.01645500   -1.00875400   -1.59403200
 C                  1.29430800   -1.86183500   -0.61232200
 C                  1.34485800   -0.63180600   -2.91420800
 C                  1.49557400   -3.32366800   -0.62678800
 C                  2.05009700   -3.98263800    0.48725500
 C                  1.14059500   -4.10489400   -1.74589400
 C                  2.24242200   -5.36431000    0.48318900
 H                  2.34121400   -3.39916300    1.35564500
 C                  1.33142400   -5.48462700   -1.74728800
 H                  0.70768200   -3.61682900   -2.61474200
 C                  1.88337500   -6.12366600   -0.63243700
 H                  2.67678500   -5.84852100    1.35466300
 H                  1.04710300   -6.06500000   -2.62197100
 H                  2.03127600   -7.20051500   -0.63480400
 Pd                -0.26921600   -0.40044800   -0.11565600
 P                 -0.99709100    1.81044400   -0.66942400
 P                 -1.49347000   -0.95725300    1.92844200
 C                 -2.74572900    2.03824000   -1.22449000
 C                 -0.02667600    2.67255000   -1.98658900
 C                 -0.82645800    3.04836100    0.70249100
 C                 -3.31152100   -1.23007500    1.73746100
 C                 -0.92301700   -2.50685200    2.76060400
 C                 -1.42593700    0.22665700    3.35857500
 C                 -3.77294500    1.49599800   -0.43986300
 C                 -3.11903500    2.62701800   -2.44132000
 H                  1.02229300    2.66312400   -1.67478000
 H                 -0.09695300    2.13781500   -2.93791500
 H                 -0.34152700    3.71251700   -2.13019100
 H                  0.22297100    3.07022500    1.01519600
 H                 -1.12508600    4.05186600    0.37789800
 H                 -1.43757300    2.75446900    1.55884200
 C                 -4.07010600   -0.22969700    1.11439900
 C                 -3.98378500   -2.40731500    2.09489200
 H                 -0.97795900   -3.35351900    2.07000800
 H                  0.12900200   -2.36516800    3.02867800
 H                 -1.48583900   -2.73725100    3.67255200
 H                 -1.91414300   -0.18799300    4.24803300
 H                 -0.37667200    0.43988100    3.59056400
 H                 -1.91768300    1.16600200    3.09343000
 C                 -5.12006400    1.48032000   -0.81486300
 O                 -3.39820800    0.92795700    0.76403800
 C                 -4.45540400    2.64030500   -2.84434900
 H                 -2.36574200    3.06183500   -3.08989200
 C                 -5.43220800   -0.34663800    0.82061200
 C                 -5.34366400   -2.56055900    1.81924800
 H                 -3.44505900   -3.21808100    2.57399000
 C                 -5.44454300    2.06483800   -2.04457400
 C                 -6.12725400    0.85634100    0.16372100
 H                 -4.72759100    3.09543500   -3.79267700
 C                 -6.05956900   -1.54388700    1.18415600
 H                 -5.84897700   -3.48165300    2.09628100
 H                 -6.47395100    2.07584200   -2.38668000
 C                 -6.45756000    1.90078200    1.26776200
 C                 -7.43558800    0.45383100   -0.53571300
 H                 -7.11387900   -1.69112600    0.97501100
 H                 -6.92546900    2.78796400    0.82512300
 H                 -7.15152900    1.47337500    2.00101600
 H                 -5.55670800    2.22194300    1.80002100
 H                 -7.92479900    1.32858700   -0.97576000
 H                 -7.26681800   -0.28259200   -1.32895600
 H                 -8.14412500    0.02988100    0.18282400
 C                  2.58649500   -0.80822000   -3.48238800
 O                  3.67444200   -1.19835900   -2.82512900
 C                  2.85097900   -0.55041000   -4.94125800
 C                  3.84287500    0.60087000   -5.17847200
 H                  1.90313100   -0.35315700   -5.45226500
 H                  3.26509500   -1.47397900   -5.36953900
 H                  4.03378100    0.72470300   -6.25045700
 H                  3.44753000    1.54721500   -4.79164700
 H                  4.79612100    0.40268600   -4.67961600
 H                  0.58468500   -0.16032500   -3.53044800
 H                  1.99760200   -1.26819600    0.43945100
 C                  5.38366300    2.82513700    2.54457000
 C                  4.64250900    2.08539800    1.61819700
 C                  4.46948500    0.70040000    1.79922600
 C                  5.02958900    0.09103800    2.92691700
 C                  5.78388700    0.82882400    3.83933300
 C                  5.96386200    2.19837900    3.64703500
 H                  5.49889000    3.89443600    2.40633500
 H                  4.87596500   -0.97297700    3.07880200
 H                  6.22401700    0.33448500    4.70103200
 H                  6.54352100    2.78235700    4.35603900
 C                  3.71947400   -0.16525200    0.80922700
 O                  2.71588800   -0.80503100    1.32228600
 O                  4.11233300   -0.22407600   -0.36225500
 C                  4.01940800    2.80641600    0.44802400
 F                  2.74105200    2.39393000    0.22457800
 F                  4.69436600    2.63345600   -0.70440800
 F                  3.95408300    4.14333100    0.66069600
 H                  3.60899400   -1.03787400   -1.84378700
 
25    
IN7  SCF Done:  E(RM06) =  -539.424884735
C                  0.52002100   -0.98419400   -0.53598300
 C                  1.73035300   -0.62094300   -0.89744400
 H                  2.02433600   -0.67378400   -1.94675100
 C                  2.75875000   -0.12685300    0.07690000
 O                  2.54104900   -0.04018200    1.27422700
 C                 -0.68103800   -1.35603600   -0.16180500
 C                  4.09730200    0.25745700   -0.53944400
 H                  4.48210100   -0.62346400   -1.07550400
 H                  3.90329700    1.00583200   -1.32267900
 C                  5.11543900    0.77193000    0.47316800
 H                  6.05756700    1.02655800   -0.02472300
 H                  4.74554000    1.66623800    0.98502400
 H                  5.32476600    0.01881900    1.23959100
 H                 -0.81559200   -2.40352200    0.11445300
 C                 -1.88258100   -0.50510000   -0.07108100
 C                 -3.09454000   -1.08095300    0.34365800
 C                 -1.85969200    0.86549900   -0.38556100
 C                 -4.25324100   -0.31040600    0.44227100
 H                 -3.12410100   -2.13943600    0.59109600
 C                 -3.01700400    1.63246800   -0.28674400
 H                 -0.92811500    1.32530400   -0.70416200
 C                 -4.21935600    1.04890600    0.12733400
 H                 -5.18165800   -0.77345600    0.76603900
 H                 -2.98227900    2.69081600   -0.53180300
 H                 -5.12073600    1.65090800    0.20398100
 
90    
TS8a  SCF Done:  E(RM06) =  -2921.17050302
C                  0.62928200    1.80881600    0.53274800
 C                 -0.25200500    2.67857200    0.20140600
 C                  1.90529800    1.47131300    1.15461100
 C                 -0.71851200    4.04921000    0.13384700
 C                 -1.90446800    4.44946800    0.78405200
 C                  0.00874000    5.02612700   -0.57879100
 C                 -2.33374600    5.77482300    0.73702700
 H                 -2.47759100    3.70645600    1.33207000
 C                 -0.43126500    6.34924500   -0.63099400
 H                  0.91642800    4.73250400   -1.09920100
 C                 -1.60191500    6.73244300    0.02785200
 H                 -3.24518100    6.06179400    1.25611100
 H                  0.14536100    7.08362500   -1.18837100
 H                 -1.94201100    7.76381000   -0.01245600
 Pd                -0.88822300    0.78242600   -0.48379000
 P                 -0.34553400   -1.56850700   -0.62474700
 P                 -2.99015800    0.95608500   -1.67185700
 C                 -1.38556000   -2.71576900    0.39092800
 C                  1.37493300   -2.03451800   -0.12409900
 C                 -0.40191000   -2.37472900   -2.29918100
 C                 -4.47048000    0.25182300   -0.81347600
 C                 -3.54578900    2.66659500   -2.10846400
 C                 -3.10976400    0.16386000   -3.34998300
 C                 -2.77967600   -2.63991400    0.26418200
 C                 -0.88522900   -3.59244800    1.36429000
 H                  2.06469800   -1.44354000   -0.73450900
 H                  1.55353600   -1.78154100    0.92492900
 H                  1.59288000   -3.09729600   -0.27820600
 H                  0.23172100   -1.80240800   -2.98587400
 H                 -0.04294100   -3.40970300   -2.25920800
 H                 -1.42241800   -2.37099600   -2.68877900
 C                 -4.40468500   -1.07558100   -0.36790500
 C                 -5.62297600    0.97661900   -0.47900100
 H                 -3.64005300    3.28620700   -1.21251800
 H                 -2.76452400    3.11447200   -2.73232000
 H                 -4.48910200    2.67999000   -2.66670300
 H                 -4.06605700    0.39074200   -3.83544700
 H                 -2.29271200    0.53879600   -3.97634900
 H                 -3.00748400   -0.92012200   -3.26409500
 C                 -3.68072400   -3.35142300    1.06248500
 O                 -3.26646600   -1.78402800   -0.70699300
 C                 -1.75307400   -4.32733400    2.17430900
 H                  0.18547700   -3.69319200    1.50799600
 C                 -5.39533200   -1.69668000    0.39864600
 C                 -6.63669400    0.38942300    0.28079400
 H                 -5.72662100    2.00991800   -0.79405800
 C                 -3.13621600   -4.20205800    2.03166100
 C                 -5.18157100   -3.16850400    0.78586400
 H                 -1.34839900   -4.99768600    2.92764400
 C                 -6.52172000   -0.93058100    0.72131400
 H                 -7.52104100    0.96648800    0.53711100
 H                 -3.78953400   -4.77505500    2.68127500
 C                 -5.57437000   -4.06059900   -0.42594400
 C                 -6.04211700   -3.57588000    1.99271500
 H                 -7.31905000   -1.36049400    1.31845900
 H                 -5.40243400   -5.11794500   -0.19250800
 H                 -6.63526500   -3.92802700   -0.66888400
 H                 -4.98834800   -3.80983300   -1.31573000
 H                 -5.89083200   -4.63184300    2.23785900
 H                 -5.80963200   -2.97912200    2.88150100
 H                 -7.10666300   -3.45766700    1.76707700
 C                  2.54932200    2.34775700    2.07521800
 O                  3.66552900    1.99384100    2.64210300
 C                  2.05464800    3.72444300    2.39017500
 C                  2.92445400    4.53574900    3.34929000
 H                  1.02928900    3.61677700    2.77167900
 H                  1.92750500    4.25118800    1.43388900
 H                  2.47274000    5.52008800    3.51083500
 H                  3.02065700    4.04236900    4.32165900
 H                  3.93244000    4.68477300    2.94949500
 H                  2.01518500    0.42217600    1.44208200
 H                  2.86539000    1.35332300    0.21850700
 C                  7.11434200   -2.33296900   -1.42086500
 C                  6.17208800   -1.75339400   -0.56574500
 C                  5.66550900   -0.46869200   -0.85522700
 C                  6.10690600    0.18660500   -2.01156900
 C                  7.06003100   -0.39027700   -2.84938400
 C                  7.56853900   -1.65275600   -2.55071300
 H                  7.48725700   -3.32751700   -1.20562500
 H                  5.69500300    1.16335100   -2.24072300
 H                  7.39777900    0.14398400   -3.73293700
 H                  8.30718900   -2.11713800   -3.19763500
 C                  4.69297000    0.27235500    0.02912400
 O                  3.81584600    0.97863300   -0.58944100
 O                  4.81960700    0.18863300    1.27372000
 C                  5.70981700   -2.56599400    0.62478000
 F                  4.36743900   -2.51798400    0.78962800
 F                  6.27867400   -2.17786200    1.78238200
 F                  6.02274900   -3.87885400    0.47107000
 H                  4.08263100    1.16780600    2.16667000
 
 25    
IN8  SCF Done:  E(RM06) =  -539.423226146
C                 -0.59751000   -0.57635200   -0.01262300
 C                 -1.97950100   -0.20838200   -0.00243600
 C                 -2.98705400   -1.19312000   -0.00180500
 C                 -2.35344100    1.15023600    0.00645800
 C                 -4.33088500   -0.82525500    0.00750400
 H                 -2.70446200   -2.24167500   -0.00882500
 C                 -3.69966000    1.50864700    0.01575800
 H                 -1.57926700    1.91151100    0.00572100
 C                 -4.69212300    0.52464000    0.01631200
 H                 -5.09840600   -1.59475100    0.00777900
 H                 -3.97493300    2.55998100    0.02254500
 H                 -5.74114600    0.80823600    0.02351800
 C                  0.57750700   -0.87473400   -0.02044200
 C                  1.99017100   -1.23027200   -0.03240200
 H                  2.23746200   -1.88006400    0.82028200
 H                  2.23173000   -1.82736300   -0.92532100
 C                  2.95538800   -0.02889100   -0.01063900
 O                  2.56417400    1.11869600   -0.06241000
 C                  4.43119500   -0.39221100    0.07733500
 C                  5.36440900    0.81386200    0.00640600
 H                  4.65415700   -1.11330700   -0.72246000
 H                  4.58027600   -0.94824100    1.01504800
 H                  6.40940000    0.49372900    0.08054200
 H                  5.23856000    1.35617900   -0.93628500
 H                  5.16226100    1.51718800    0.82018200
 
 104    
IN5b  SCF Done:  E(RM06) =  -3378.08491101
P                 -2.61641200   -2.41369000   -0.04904900
 P                 -0.94741200    0.17106700    3.22693500
 C                 -3.87379400   -1.16131300   -0.50083000
 C                 -2.17918100    1.53978600    2.98806600
 C                 -3.97024900    0.08123300    0.16951000
 C                 -4.73567800   -1.40799100   -1.57723800
 C                 -3.13467900    1.44680100    1.95205700
 C                 -2.22989800    2.66951300    3.81119700
 C                 -4.92807400    1.03698500   -0.19511100
 O                 -3.08229600    0.28762500    1.19131600
 C                 -5.68126900   -0.46278300   -1.96741000
 H                 -4.67298900   -2.34378200   -2.12020200
 C                 -4.07541800    2.44988500    1.70128100
 C                 -3.17292200    3.67678200    3.60233300
 H                 -1.52038200    2.77536800    4.62454100
 C                 -5.77055100    0.73929300   -1.27500100
 C                 -5.06055600    2.37629100    0.53291800
 H                 -6.34419800   -0.66606600   -2.80312800
 C                 -4.07322800    3.56708300    2.55050200
 H                 -3.19349200    4.54875200    4.25032200
 H                 -6.51104100    1.47103600   -1.58321100
 C                 -4.74703100    3.52528700   -0.46198200
 C                 -6.51011500    2.52958200    1.06281900
 H                 -4.78891900    4.36542600    2.37901500
 H                 -5.44125900    3.51251300   -1.30980400
 H                 -4.83689800    4.50113200    0.02759900
 H                 -3.72775400    3.43309100   -0.85204500
 H                 -7.23735000    2.49078600    0.24500700
 H                 -6.75425900    1.73212000    1.77298100
 H                 -6.64436400    3.48954300    1.57155000
 C                 -2.87068600   -2.82675100    1.72179000
 H                 -2.30949400   -3.73869900    1.94229500
 H                 -2.49548100   -2.02647400    2.36263800
 H                 -3.93570300   -2.99676800    1.91559700
 C                 -3.15472800   -3.96230600   -0.89130200
 H                 -2.49326600   -4.76310000   -0.54432100
 H                 -4.18978800   -4.22446400   -0.64579700
 H                 -3.04002200   -3.88329500   -1.97542900
 C                  0.29464700    0.61960800    1.91403900
 H                  0.64840300    1.65106900    2.01997000
 H                  1.14748000   -0.06302100    1.98643500
 H                 -0.14905300    0.50320300    0.92108900
 Pd                -0.40607100   -2.01205700   -0.76894100
 O                 -0.97133200    0.91414000   -1.37786500
 C                 -1.25987900    0.22415600   -2.37506000
 O                 -1.17284200   -1.06549300   -2.41641900
 C                 -1.72514800    0.88030000   -3.66037200
 H                 -2.13775000    0.15566600   -4.36535600
 H                 -2.47291900    1.64588200   -3.43137500
 H                 -0.85987600    1.37694400   -4.11441000
 O                  1.67479100   -4.56411800    0.33335900
 C                  0.99688000   -3.93651400    1.18285100
 O                  0.18428600   -2.96971900    0.96683700
 C                  1.15328200   -4.32209500    2.64337000
 H                  1.37832700   -5.38837600    2.73081600
 H                  1.99906800   -3.76226000    3.06101700
 H                  0.26151900   -4.06980700    3.22146100
 C                  3.47052200   -1.64552000    0.37904600
 C                  4.44113700   -1.68139900    1.42234900
 C                  4.95487400   -0.49371900    1.98303200
 C                  4.90414500   -2.92263000    1.91045000
 C                  5.90322400   -0.55285000    3.00185700
 H                  4.60289800    0.46396700    1.61457300
 C                  5.85200200   -2.96861000    2.92988700
 H                  4.50581000   -3.83723900    1.48145900
 C                  6.35628100   -1.78598000    3.47918500
 H                  6.29081600    0.37007000    3.42552700
 H                  6.19951500   -3.93123900    3.29608200
 H                  7.09671000   -1.82535900    4.27372400
 C                  2.63282400   -1.67183500   -0.50388100
 C                  1.69822900   -1.67008000   -1.57876700
 C                  1.54950900   -2.79258400   -2.43873600
 O                  1.80364800   -4.01843100   -2.08879300
 C                  1.17172200   -2.59886900   -3.88378800
 H                  0.61127400   -1.66514300   -3.97088700
 H                  1.54541400   -0.70665000   -2.06279000
 H                  1.81417000   -4.16554200   -1.04266100
 C                 -0.01216700    0.73525800    4.73375400
 H                 -0.64891000    0.70008100    5.62464900
 H                  0.80545000    0.02066900    4.88586300
 H                  0.42684600    1.73568700    4.64055000
 H                  2.12038300   -2.44189500   -4.42155600
 C                  0.40485700   -3.76273300   -4.51471500
 H                  0.19188700   -3.54103300   -5.56620100
 H                  0.97721300   -4.69352400   -4.47034700
 H                 -0.55066800   -3.92693900   -4.00399500
 C                  4.66787800    4.66293400   -0.97838100
 C                  3.56609400    3.80251000   -0.98673000
 C                  2.87569000    3.56459200   -2.19206700
 C                  3.33306400    4.17132000   -3.36713500
 C                  4.42174100    5.04142800   -3.34940100
 C                  5.08701000    5.29259500   -2.15017300
 H                  5.20791600    4.82933800   -0.05329900
 H                  2.81525800    3.95527500   -4.29601300
 H                  4.75131400    5.51505200   -4.26976100
 H                  5.94064100    5.96365500   -2.12450300
 C                  1.67284000    2.66958200   -2.32196800
 O                  1.56191600    1.87000400   -3.24094800
 O                  0.75661700    2.88953500   -1.39118400
 H                  0.02595900    2.19563100   -1.46190500
 C                  3.18686100    3.11881800    0.30831400
 F                  2.85330700    1.82151200    0.12092500
 F                  2.15642200    3.71674400    0.94182000
 F                  4.22466200    3.12107800    1.18653000
 
 104    
TS3b  SCF Done:  E(RM06) =  -3378.07978297
 P                  1.50366400   -3.19439400    0.40483000
 P                  0.03920000    0.07123700    3.15625500
 C                 -0.20511700   -3.78000900    0.09116900
 C                 -1.73644100   -0.46241400    3.09106800
 C                 -1.33552600   -3.17528600    0.69178000
 C                 -0.41256900   -4.83555800   -0.80649700
 C                 -2.11819300   -1.52287900    2.24102000
 C                 -2.73535900    0.12881900    3.87142300
 C                 -2.63364500   -3.64308800    0.44478400
 O                 -1.08695100   -2.11926000    1.52760300
 C                 -1.69696900   -5.29600800   -1.08718100
 H                  0.43215200   -5.30888300   -1.29286000
 C                 -3.44288000   -1.94974900    2.11598900
 C                 -4.06191000   -0.29714100    3.79409100
 H                 -2.48309600    0.94062600    4.54461000
 C                 -2.78629500   -4.70338100   -0.45901900
 C                 -3.86330800   -3.03085100    1.11923700
 H                 -1.84328400   -6.11450700   -1.78568700
 C                 -4.40637900   -1.31486700    2.91419500
 H                 -4.82423100    0.17739500    4.40587500
 H                 -3.78471700   -5.07021500   -0.67645600
 C                 -4.77109600   -2.38563200    0.03827800
 C                 -4.64897400   -4.14586500    1.85713400
 H                 -5.44501500   -1.62154300    2.83681600
 H                 -5.08426600   -3.12663900   -0.70618400
 H                 -5.67519700   -1.96560000    0.49253000
 H                 -4.24699000   -1.57556100   -0.47942700
 H                 -4.98189500   -4.92370500    1.16198700
 H                 -4.02941500   -4.61945700    2.62642900
 H                 -5.54254000   -3.74133200    2.34297000
 C                  1.77741700   -3.28037300    2.22003400
 H                  2.85167800   -3.19439100    2.40575300
 H                  1.27148400   -2.45579400    2.72599300
 H                  1.41654700   -4.23846900    2.61037100
 C                  2.59048800   -4.55056300   -0.21354500
 H                  3.61571600   -4.29719100    0.07653000
 H                  2.32788900   -5.52106400    0.22181000
 H                  2.56123000   -4.61377800   -1.30446000
 C                 -0.01543700    1.47534200    4.37638500
 H                 -0.21927600    1.10680000    5.38778300
 H                  0.98362400    1.92700600    4.38747300
 H                 -0.73936900    2.25864800    4.12255300
 C                  0.14216000    1.04675900    1.57436400
 H                 -0.66223000    1.78643300    1.49267100
 H                  1.10984900    1.55857200    1.53796400
 H                  0.08121400    0.37671100    0.71248300
 Pd                 2.23117400   -1.23339800   -0.72177000
 O                 -0.60110200   -0.50559400   -1.45348700
 C                 -0.14659400   -1.25580100   -2.33749600
 O                  1.04727100   -1.75676200   -2.30940200
 C                 -0.99335400   -1.65800400   -3.52905400
 H                 -1.73636800   -2.39346100   -3.19736500
 H                 -1.53268700   -0.78071700   -3.89847700
 H                 -0.39168400   -2.10285800   -4.32448600
 O                  5.46578000   -0.22412600    0.34226800
 C                  4.55450500   -0.43324200    1.20121300
 O                  3.36653500   -0.81814500    0.97890600
 C                  4.91680000   -0.17224200    2.64749400
 H                  5.95213300   -0.46737900    2.83888200
 H                  4.83543500    0.90564900    2.83427600
 H                  4.23652200   -0.69162900    3.32501400
 C                  3.56161000    2.55359000   -0.33882000
 C                  3.91858700    3.65086600    0.49764700
 C                  2.98954200    4.67114800    0.79061500
 C                  5.21659000    3.73417800    1.04633600
 C                  3.35201500    5.73871100    1.60874600
 H                  1.98960500    4.61379100    0.37110100
 C                  5.56764500    4.80576200    1.86394300
 H                  5.93447000    2.95105300    0.82165200
 C                  4.63941700    5.81171000    2.14840700
 H                  2.62582200    6.51778100    1.82549200
 H                  6.57095500    4.85725200    2.27888500
 H                  4.91766400    6.64704500    2.78534900
 C                  3.28794500    1.59861600   -1.04327400
 C                  2.95173300    0.52024400   -1.91185700
 C                  3.96585200   -0.28900400   -2.52908500
 O                  5.12315500   -0.50461200   -2.02180900
 C                  3.71950600   -0.88522000   -3.89259200
 C                  4.26598600    0.04150200   -4.99676800
 H                  2.64764700   -1.04818000   -4.02976400
 H                  4.22639300   -1.85518100   -3.94263400
 H                  4.09549800   -0.41042400   -5.97989400
 H                  3.76740800    1.01717200   -4.98144700
 H                  5.34232500    0.20465000   -4.87797800
 H                  2.07705000    0.69258300   -2.53654500
 H                  5.22387300   -0.30106200   -0.87720300
 C                 -5.37006000    4.36773700   -0.94903200
 C                 -4.29322400    3.48224500   -1.05927500
 C                 -4.22903100    2.59905700   -2.15734600
 C                 -5.23335700    2.65546600   -3.13096900
 C                 -6.31157700    3.52923600   -3.00627600
 C                 -6.38306500    4.38396600   -1.90750300
 H                 -5.40800900    5.05808300   -0.11438100
 H                 -5.15498600    1.99452300   -3.98781400
 H                 -7.08706000    3.54511400   -3.76691800
 H                 -7.21429100    5.07482400   -1.79983200
 C                 -3.13830000    1.58728500   -2.39240300
 O                 -2.69397400    1.37240200   -3.51020300
 O                 -2.78048900    0.93919700   -1.29393900
 H                 -1.98223100    0.34142400   -1.47150700
 C                 -3.21051200    3.55530800   -0.00262800
 F                 -1.97104200    3.48457200   -0.53530500
 F                 -3.31143800    2.58234600    0.92666000
 F                 -3.26817000    4.73114400    0.67479200
 
 104    
IN6b  SCF Done:  E(RM06) =  -3378.08422866
 P                  0.79756300   -2.45978200    0.01558500
 P                  2.45004100    0.54934600    2.69944700
 C                  2.42551900   -3.03735200   -0.60224400
 C                  4.23119000    0.24227600    2.24231700
 C                  3.62121400   -2.46433000   -0.10997200
 C                  2.52130200   -4.03893700   -1.57653800
 C                  4.54340900   -0.78587200    1.32828600
 C                  5.29751600    0.99604300    2.74533800
 C                  4.88121400   -2.85227100   -0.57973400
 O                  3.46056500   -1.50860600    0.85566700
 C                  3.76643700   -4.45519500   -2.04673200
 H                  1.62386400   -4.50211100   -1.97153100
 C                  5.84967500   -1.07947400    0.92311300
 C                  6.61375000    0.73389800    2.36149400
 H                  5.10317500    1.79908400    3.44887200
 C                  4.92362800   -3.86185100   -1.55189200
 C                  6.17144500   -2.21369700   -0.05660900
 H                  3.83130500   -5.23790800   -2.79655300
 C                  6.87878800   -0.29508800    1.46406300
 H                  7.42947300    1.32679600    2.76590000
 H                  5.88721200   -4.19113600   -1.92881700
 C                  7.01558600   -3.29367500    0.66987200
 C                  6.98137100   -1.64839900   -1.25194900
 H                  7.90670800   -0.49718200    1.17827300
 H                  7.26643700   -4.11647200   -0.00912400
 H                  7.95448500   -2.86836500    1.04062800
 H                  6.47118600   -3.71087300    1.52382800
 H                  7.23218100   -2.43813600   -1.96762800
 H                  6.41396600   -0.87542900   -1.78112900
 H                  7.92353600   -1.20629700   -0.91312500
 C                 -0.45097400   -3.58226100   -0.73506100
 H                 -1.41452000   -3.33244700   -0.28077100
 H                 -0.53353800   -3.42805700   -1.81397500
 H                 -0.22830800   -4.63421100   -0.52681700
 C                  2.50433300    2.28663700    3.36293500
 H                  2.77203000    2.98699200    2.56492000
 H                  1.48758900    2.53356800    3.69076400
 H                  3.17916500    2.43397800    4.21450600
 C                  2.37899600   -0.37249200    4.32545400
 H                  3.14905700   -0.04409100    5.03400000
 H                  1.39135900   -0.21051000    4.77325300
 H                  2.49671300   -1.44887800    4.16199500
 Pd                 0.14630900   -0.28847700   -0.26484900
 O                 -3.39665800   -0.79251000    1.96671200
 C                 -2.60425300   -0.68155500    1.00463800
 O                 -1.33309000   -0.78525200    1.18114400
 C                 -3.17027900   -0.44667900   -0.39032900
 H                 -2.39811000   -0.42046000   -1.16252100
 H                 -3.88868700   -1.24201500   -0.61699400
 H                 -3.72199800    0.49959700   -0.40763900
 O                 -0.76069100    3.06750600   -1.95859000
 C                 -0.96884000    2.82614400   -0.68443800
 O                 -0.70481100    1.76376000   -0.11090500
 C                 -1.55243500    3.99039100    0.07004900
 H                 -2.24950700    4.55069900   -0.55840400
 H                 -2.04943600    3.63896900    0.97575300
 H                 -0.73686100    4.66575500    0.35706400
 C                  2.60360000    2.61288400   -1.15907100
 C                  3.10501900    3.92336900   -0.90536900
 C                  4.30131200    4.11533300   -0.18230200
 C                  2.40954000    5.05530400   -1.38223000
 C                  4.78050600    5.40168600    0.05638700
 H                  4.84345800    3.24970400    0.18612500
 C                  2.89860300    6.33640400   -1.13845200
 H                  1.48848000    4.91227400   -1.93912600
 C                  4.08386700    6.51601300   -0.41943900
 H                  5.70334100    5.53477300    0.61501700
 H                  2.35257100    7.19861600   -1.51226600
 H                  4.46208800    7.51730700   -0.23193800
 C                  2.15096100    1.50621300   -1.39179900
 C                  1.64047400    0.20486300   -1.70933900
 C                  0.79148400    0.09259900   -2.92151700
 O                  0.05434500    1.00618900   -3.32834800
 C                  0.85880500   -1.18840600   -3.73543100
 H                 -0.16340300   -1.47637500   -4.00673800
 H                  2.40742300   -0.56825300   -1.67325400
 H                 -0.34352300    2.27020400   -2.42931100
 C                  0.75953200   -2.93828200    1.78760300
 H                  1.58249000   -2.46262300    2.32052800
 H                 -0.18661500   -2.59532400    2.21201700
 H                  0.84679500   -4.02715100    1.87428200
 H                  1.30683600   -1.99574500   -3.14888700
 C                  1.68074000   -0.95948900   -5.01797400
 H                  2.71314500   -0.67375700   -4.78497700
 H                  1.71142700   -1.87585700   -5.61735700
 H                  1.23484300   -0.16588300   -5.62561200
 C                 -9.85297700    0.30961500   -0.04257500
 C                 -8.47901300    0.15986800    0.17280000
 C                 -7.96245800   -1.10105700    0.53379200
 C                 -8.84010100   -2.18672500    0.63519500
 C                -10.21029600   -2.02772300    0.43670400
 C                -10.71917800   -0.77351500    0.10205800
 H                -10.24378200    1.27684300   -0.33714600
 H                 -8.42743000   -3.15992400    0.88034500
 H                -10.87503800   -2.88116600    0.53733800
 H                -11.78424900   -0.63653400   -0.06164800
 C                 -6.50590100   -1.39135700    0.80103300
 O                 -5.97077900   -2.40182100    0.36768400
 O                 -5.92865300   -0.48476600    1.56761400
 H                 -4.92482000   -0.67950500    1.69327300
 C                 -7.59569300    1.37065800   -0.03378700
 F                 -6.45409200    1.06512700   -0.69423600
 F                 -7.24960100    1.97574400    1.11990600
 F                 -8.22443100    2.31367500   -0.78186000
 
 104    
IN7b  SCF Done:  E(RM06) =  -3378.10465458
 Pd                -1.56537700    0.01143400    0.45156000
 O                  1.10316200   -1.52554200    0.44573800
 C                  0.22705400   -2.29336800    0.90938300
 O                 -0.98845900   -1.93885200    1.12554800
 C                  0.55722300   -3.74416200    1.21799700
 H                 -0.08008800   -4.13313900    2.01632900
 H                  0.36443800   -4.34262400    0.31770100
 H                  1.61393500   -3.84926700    1.47606400
 O                 -4.72572800   -0.79335100    1.88805400
 C                 -5.14416400   -1.87575500    2.57721300
 O                 -5.23438300   -2.98337600    2.08770000
 C                 -5.49103600   -1.52720400    4.00334100
 H                 -4.63156200   -1.07027800    4.50557700
 H                 -6.30640400   -0.79508900    4.01910300
 H                 -5.79585200   -2.42722100    4.53896900
 C                 -4.93172500   -1.19671700   -1.37309600
 C                 -6.35171000   -1.26198200   -1.51207000
 C                 -7.11891900   -2.14077500   -0.71868800
 C                 -7.00996500   -0.45032700   -2.46067300
 C                 -8.50233100   -2.19824600   -0.87294400
 H                 -6.61880400   -2.76782400    0.01294200
 C                 -8.39344100   -0.51721700   -2.60613300
 H                 -6.42332900    0.22069600   -3.08114300
 C                 -9.14560200   -1.38948200   -1.81390200
 H                 -9.08072400   -2.88100000   -0.25583600
 H                 -8.88616700    0.11181200   -3.34307300
 H                -10.22478700   -1.44020400   -1.93149800
 C                 -3.71340000   -1.12823100   -1.31818900
 C                 -2.28036400   -1.09876500   -1.29141900
 C                 -1.59184900   -0.66490100   -2.54883900
 O                 -2.13474800    0.02611000   -3.41079100
 C                 -0.17369100   -1.17406800   -2.77020100
 C                 -0.18922100   -2.45851400   -3.62028400
 H                  0.32868500   -1.35988900   -1.81699800
 H                  0.37837800   -0.39222800   -3.30323400
 H                  0.83412700   -2.80452200   -3.80398100
 H                 -0.73107100   -3.26846500   -3.11672900
 H                 -0.66971800   -2.28133200   -4.58887100
 H                 -1.87033600   -2.03868300   -0.91925200
 H                 -4.51615600   -1.06813900    0.96651500
 P                 -2.20864800    2.08038200   -0.44500500
 P                 -0.63257800    0.77853400    2.61188900
 C                 -0.76014900    2.82234700   -1.29609000
 C                  1.10011000    1.37612600    2.45537400
 C                  0.38313500    3.07475300   -0.52699000
 C                 -0.67241400    3.03830400   -2.67757600
 C                  1.36311300    2.32853300    1.46520300
 C                  2.19795400    0.85309700    3.15110100
 C                  1.60722200    3.49303700   -1.05115800
 O                  0.25576600    2.85893000    0.83082400
 C                  0.53098500    3.47280000   -3.23700700
 H                 -1.52238200    2.83457700   -3.31887600
 C                  2.64171800    2.72822600    1.07569800
 C                  3.49109100    1.26095900    2.82184400
 H                  2.05445400    0.10657900    3.92554100
 C                  1.65681500    3.68662500   -2.43769000
 C                  2.76880000    3.74442200   -0.07261000
 H                  0.59709700    3.63096000   -4.30949800
 C                  3.71189300    2.17038800    1.78466200
 H                  4.33892500    0.84194700    3.35565100
 H                  2.58113800    4.00492600   -2.90782200
 C                  4.13592600    3.63317400   -0.76944600
 C                  2.61605400    5.17742900    0.51041100
 H                  4.73132300    2.42981600    1.52290600
 H                  4.21757300    4.35802700   -1.58552300
 H                  4.94472700    3.86396600   -0.06895800
 H                  4.30823000    2.63033000   -1.17379600
 H                  2.67816900    5.92416200   -0.28989300
 H                  1.65448600    5.30439600    1.01890800
 H                  3.41283800    5.38098200    1.23533200
 C                 -0.53205600   -0.59811700    3.83452200
 H                 -1.53698500   -1.01028400    3.96838200
 H                  0.11310400   -1.40088400    3.47671300
 H                 -0.16581500   -0.23807600    4.80191700
 C                 -1.46085900    2.06265700    3.66300300
 H                 -1.40820500    3.05038700    3.20375600
 H                 -2.51356000    1.79473900    3.80385400
 H                 -0.97178200    2.11163700    4.64217600
 C                 -2.79399400    3.39162500    0.72062000
 H                 -3.19803500    4.22979100    0.14256700
 H                 -3.58752100    2.98374400    1.35465900
 H                 -1.98179000    3.75990900    1.34464700
 C                 -3.58078100    2.13866600   -1.66493600
 H                 -4.50194000    1.86319400   -1.14256500
 H                 -3.68553900    3.15930600   -2.04986500
 H                 -3.41603200    1.43772000   -2.48523100
 C                  7.76022200   -1.99231300   -1.35811600
 C                  6.50377200   -1.75595000   -0.79135300
 C                  5.72466100   -2.84200000   -0.34160000
 C                  6.24837200   -4.13613100   -0.44488600
 C                  7.49435400   -4.36675300   -1.02501900
 C                  8.24985600   -3.29146700   -1.48987700
 H                  8.36386300   -1.15345100   -1.68517400
 H                  5.65494900   -4.96194200   -0.06673000
 H                  7.87322400   -5.38147200   -1.10821700
 H                  9.22460700   -3.45615100   -1.93989900
 C                  4.34588700   -2.73686800    0.26130000
 O                  4.01309700   -3.42851500    1.21250400
 O                  3.55692000   -1.89663800   -0.38566300
 H                  2.63240900   -1.85429600    0.03430200
 C                  6.06018500   -0.31927400   -0.62967200
 F                  5.48898400   -0.10092200    0.57606300
 F                  5.18204200    0.07896700   -1.57538000
 F                  7.11255600    0.53479500   -0.71239700
 
 104    
TS4b  SCF Done:  E(RM06) =  -3378.07037003
Pd                -1.44601200   -0.10566100   -0.57410000
 O                  1.58169100    0.63922600   -0.47226600
 C                  0.98752300    1.44390300   -1.22725100
 O                 -0.25959600    1.35971500   -1.52696400
 C                  1.73448100    2.61862300   -1.83710800
 H                  1.14104000    3.11865200   -2.60467200
 H                  1.96890200    3.33210900   -1.03859000
 H                  2.68756400    2.28285100   -2.25795700
 O                 -5.53764200    1.01906700   -1.41901500
 C                 -5.05039900    0.28078100   -2.36866300
 O                 -3.87993500   -0.12501500   -2.44352100
 C                 -6.06914800   -0.07623000   -3.44676200
 H                 -6.98620400   -0.46610700   -2.99188900
 H                 -6.34412600    0.82914200   -4.00106000
 H                 -5.65898400   -0.81084600   -4.14410000
 C                 -4.07608300    2.47692900    0.16959500
 C                 -4.87633900    3.68369700    0.43541000
 C                 -6.09774800    3.88330800   -0.23111000
 C                 -4.44040400    4.65972400    1.35346300
 C                 -6.85775400    5.02815900    0.01245600
 H                 -6.44182300    3.13365700   -0.93583400
 C                 -5.20290500    5.79928300    1.59333100
 H                 -3.49994300    4.51506900    1.87809000
 C                 -6.41564300    5.98936400    0.92277900
 H                 -7.79958300    5.16728400   -0.51223600
 H                 -4.85056500    6.54144800    2.30521900
 H                 -7.00968900    6.87989400    1.11101900
 C                 -2.94529000    2.07501200    0.58679300
 C                 -1.71005300    1.58953000    0.95933800
 C                 -1.43793500    1.11889900    2.35627900
 O                 -2.32199300    0.82427500    3.15565800
 C                  0.02630200    1.09480500    2.77156300
 C                  0.41492800    2.41015500    3.47288500
 H                  0.67048600    0.93554500    1.90144000
 H                  0.15880600    0.25721100    3.46507400
 H                  1.46373400    2.37558600    3.78532500
 H                  0.29949100    3.27127500    2.80441000
 H                 -0.20545800    2.57875800    4.36022200
 H                 -0.86603500    2.10100300    0.50122400
 H                 -4.67324000    1.64168800   -0.65198000
 P                 -2.89508900   -1.61701100    0.51452900
 P                 -0.62015000   -1.58772000   -2.28180700
 C                 -1.96455300   -2.60369000    1.75329100
 C                  0.74216900   -2.67706000   -1.70199300
 C                 -0.93402700   -3.41580900    1.26797700
 C                 -2.13274300   -2.53452300    3.14246500
 C                  0.49831200   -3.46428700   -0.57265600
 C                  2.04576000   -2.67915900   -2.21597200
 C                 -0.04234800   -4.12729900    2.07080700
 O                 -0.80226200   -3.46426800   -0.10728200
 C                 -1.27384300   -3.25016600    3.98024400
 H                 -2.90171700   -1.90164400    3.57084000
 C                  1.47365000   -4.19076200    0.11129700
 C                  3.04291200   -3.42372200   -1.58368600
 H                  2.29563700   -2.08349900   -3.08753300
 C                 -0.23691800   -4.02640300    3.45431200
 C                  1.03973500   -4.96720000    1.36786600
 H                 -1.40379700   -3.18935500    5.05681300
 C                  2.76641900   -4.15454900   -0.42488000
 H                  4.05302500   -3.41357300   -1.98225200
 H                  0.42370400   -4.55297100    4.13526000
 C                  2.22957200   -5.25876600    2.29634400
 C                  0.40859300   -6.31751000    0.92520300
 H                  3.57194900   -4.69389500    0.06203300
 H                  1.90481800   -5.82291300    3.17622700
 H                  2.97558900   -5.87744400    1.78738500
 H                  2.71757700   -4.33904200    2.63623500
 H                  0.06107900   -6.88002800    1.79952200
 H                 -0.44606000   -6.16401700    0.25854400
 H                  1.14869800   -6.92732000    0.39418200
 C                  0.09930200   -0.64671700   -3.69028900
 H                 -0.66046400    0.04723400   -4.06065100
 H                  0.97493200   -0.07033100   -3.39213100
 H                  0.37597000   -1.33599500   -4.49523500
 C                 -1.80263800   -2.67603700   -3.18843700
 H                 -2.09872700   -3.53524400   -2.58726300
 H                 -2.68662500   -2.08025300   -3.43502100
 H                 -1.32790100   -3.04044800   -4.10609700
 C                 -3.81098000   -2.87393800   -0.48013700
 H                 -4.60480000   -3.29627000    0.14557900
 H                 -4.25376300   -2.38112500   -1.34855800
 H                 -3.15736700   -3.68222300   -0.80424700
 C                 -4.29679100   -0.85866800    1.42462200
 H                 -4.96581900   -0.40413200    0.68762400
 H                 -4.84171000   -1.64322200    1.96205500
 H                 -3.95738500   -0.09424300    2.12510900
 C                  8.21575700    2.37127300    0.07430000
 C                  6.86442400    2.13179200   -0.19563800
 C                  5.90746900    2.31278400    0.82467600
 C                  6.33456000    2.76254200    2.07960600
 C                  7.68426400    2.98318600    2.34670900
 C                  8.62886100    2.78099900    1.34169100
 H                  8.94683000    2.24915400   -0.71654100
 H                  5.58556300    2.93081800    2.84630300
 H                  7.99381100    3.31726600    3.33298300
 H                  9.68371900    2.95504400    1.53351100
 C                  4.42545700    2.08182400    0.67429600
 O                  3.60615800    2.83225800    1.18172200
 O                  4.13415800    0.98016900   -0.00069200
 H                  3.12736600    0.89425600   -0.12972300
 C                  6.48958900    1.72699900   -1.60473600
 F                  5.38924900    2.37904300   -2.04913300
 F                  6.25876700    0.40423100   -1.73266700
 F                  7.48298500    2.02258000   -2.48083100
 
 104    
TS5b  SCF Done:  E(RM06) =  -3378.04129421
Pd                -0.16309400   -0.34703900    0.93461100
 O                  2.51353700   -1.77489200    1.49214900
 C                  2.21087700   -1.16325300    2.55243400
 O                  1.09254000   -0.57895000    2.74891200
 C                  3.21332700   -1.13666500    3.69547500
 H                  4.14584100   -0.68966200    3.33449200
 H                  2.83723900   -0.58308700    4.55809300
 H                  3.44289100   -2.16636300    3.99566800
 O                 -1.03501100    1.52195800    3.51390800
 C                 -1.81848800    0.51511800    3.61023200
 O                 -1.95689100   -0.39093700    2.75568700
 C                 -2.63801600    0.45995400    4.89409300
 H                 -1.96545500    0.42492100    5.75885300
 H                 -3.23951000    1.37067100    4.98863500
 H                 -3.29306600   -0.41431600    4.90381400
 C                 -1.93149600    3.50806400    0.20265900
 C                 -3.03929600    4.25549800   -0.30394600
 C                 -4.28473600    3.63846400   -0.54146900
 C                 -2.90792700    5.63545600   -0.56510200
 C                 -5.35884800    4.37982000   -1.03017100
 H                 -4.39662000    2.57859100   -0.33474500
 C                 -3.98842300    6.36991800   -1.04876200
 H                 -1.95380700    6.11837800   -0.37664700
 C                 -5.21680800    5.74648300   -1.28564800
 H                 -6.31315100    3.88953900   -1.20583800
 H                 -3.87124800    7.43342100   -1.24069300
 H                 -6.05795300    6.32241800   -1.66256700
 C                 -0.96949000    2.90228300    0.63840200
 C                  0.13201400    2.21329200    1.26649100
 C                  1.09598300    3.12110000    2.02305600
 O                  0.80625600    4.27346500    2.29069800
 C                  2.41040200    2.49039300    2.45647700
 C                  3.34480400    3.46053800    3.17498300
 H                  2.90188800    2.05619700    1.57386700
 H                  2.15687000    1.63444400    3.09417600
 H                  4.26941800    2.95023400    3.46709000
 H                  3.61057500    4.30778800    2.53365000
 H                  2.87465000    3.86602100    4.07665400
 H                  0.75882300    1.64720900    0.55363700
 H                 -0.42816800    1.65003000    2.35679900
 P                 -0.33688000   -0.10026100   -1.44067200
 P                 -0.74607000   -2.58508200    1.13832600
 C                 -1.99255000   -0.03560300   -2.23346300
 C                 -2.53613800   -2.93431100    0.93573900
 C                 -2.84422000   -1.11555700   -1.99866000
 C                 -2.50580600    1.03922400   -2.97198800
 C                 -3.13409900   -2.65706900   -0.29462400
 C                 -3.36780200   -3.40917800    1.96051900
 C                 -4.18321500   -1.16764200   -2.38511400
 O                 -2.30036000   -2.16876600   -1.28302000
 C                 -3.82940400    1.00696200   -3.41669500
 H                 -1.89437000    1.91097700   -3.17772100
 C                 -4.49871600   -2.79365700   -0.56040500
 C                 -4.73145600   -3.58493400    1.72699900
 H                 -2.96563500   -3.61758800    2.94480100
 C                 -4.66376600   -0.07311300   -3.11362300
 C                 -4.99065000   -2.40810100   -1.96720200
 H                 -4.22322300    1.84645800   -3.98174500
 C                 -5.29405600   -3.27152000    0.48613800
 H                 -5.36825700   -3.95046200    2.52719700
 H                 -5.69673700   -0.05150800   -3.44468500
 C                 -6.50349400   -2.14142800   -1.99307300
 C                 -4.67200900   -3.57146800   -2.94792100
 H                 -6.36254000   -3.39593800    0.34442000
 H                 -6.83185700   -1.88147600   -3.00446600
 H                 -7.05908100   -3.03920300   -1.70408300
 H                 -6.78782800   -1.32727200   -1.31784100
 H                 -4.98312600   -3.30648500   -3.96497800
 H                 -3.60211800   -3.80067400   -2.96913100
 H                 -5.20901900   -4.47890700   -2.64854700
 C                  0.58376200   -1.36631100   -2.42117900
 H                  1.60256400   -1.45537800   -2.03370400
 H                  0.09211700   -2.33782000   -2.37722600
 H                  0.62760400   -1.04631300   -3.46821800
 C                  0.50004300    1.42883900   -2.04182100
 H                  0.43471000    1.47546900   -3.13440700
 H                  0.05648000    2.32965500   -1.61314100
 H                  1.55760000    1.37702200   -1.76788000
 C                  0.11883000   -3.82002000    0.08327700
 H                 -0.24606100   -3.80131800   -0.94346300
 H                  1.18893600   -3.59892300    0.10447100
 H                 -0.05730800   -4.81914600    0.49837300
 C                 -0.35533500   -3.18501500    2.82557600
 H                  0.72780800   -3.27595400    2.91622400
 H                 -0.73011800   -2.48254600    3.56964900
 H                 -0.79994800   -4.17558400    2.96918600
 C                  7.10321600    0.22356600   -3.03077700
 C                  6.12329900   -0.05866300   -2.07404300
 C                  6.50421500   -0.36688700   -0.75241800
 C                  7.86256300   -0.34988800   -0.41789200
 C                  8.83620400   -0.08594700   -1.37985000
 C                  8.45559000    0.19586400   -2.69122000
 H                  6.80599600    0.47915000   -4.04146300
 H                  8.14417000   -0.55367100    0.61011400
 H                  9.88649600   -0.09347000   -1.10279900
 H                  9.20459800    0.41011000   -3.44789600
 C                  5.53749800   -0.68644500    0.35797600
 O                  5.65023500   -0.18841000    1.46718400
 O                  4.62373500   -1.57749500    0.00604900
 H                  3.91254500   -1.67916900    0.72533300
 C                  4.67492800    0.02666500   -2.49608800
 F                  3.90597000    0.63557500   -1.55647400
 F                  4.11895100   -1.18005000   -2.74445000
 F                  4.52871800    0.75011500   -3.63185100
 
 72    
TS9a  SCF Done:  E(RM06) =  -2163.44512847
C                 -3.11908600   -0.18150400    1.11702000
 C                 -3.09493900    1.26585800    1.42872700
 C                 -3.24803500    2.23725000    0.42423500
 C                 -2.97699200    1.68402700    2.76322800
 C                 -3.28274300    3.58994500    0.75157400
 H                 -3.32834500    1.92094700   -0.61101100
 C                 -3.00244100    3.04013400    3.08965300
 H                 -2.86432200    0.93902800    3.54713600
 C                 -3.15643800    3.99671700    2.08461400
 H                 -3.40449600    4.33190100   -0.03354100
 H                 -2.90251500    3.34842600    4.12699700
 H                 -3.17571100    5.05398400    2.33596700
 C                 -2.83629300   -0.73955400   -0.17514800
 C                 -3.98399700   -1.27619000   -0.75305400
 C                 -5.12665200   -1.14458500    0.07888400
 O                 -4.98364200   -0.57696200    1.21404500
 H                 -2.86447500   -0.81918700    1.96353600
 C                 -6.50072300   -1.64191400   -0.30166400
 C                 -7.56246800   -0.53217900   -0.25754200
 H                 -6.77848500   -2.43662900    0.40445600
 H                 -6.45821900   -2.09486800   -1.29828800
 H                 -8.54799300   -0.93525100   -0.51603800
 H                 -7.62047700   -0.09028200    0.74164300
 H                 -7.32653300    0.26775900   -0.96890800
 H                 -4.03591400   -1.76720400   -1.71905200
 Pd                -0.87628800   -0.75207200   -0.67983100
 P                  0.68018800   -2.52103800   -0.16106100
 P                  0.33644400    0.79447500   -2.08844400
 C                  2.17016800   -2.12267400    0.86693800
 C                  1.76978200    1.71445000   -1.35655900
 C                  2.96961000   -1.03111400    0.49451900
 C                  2.50677100   -2.77150900    2.06448300
 C                  2.75829900    0.98838800   -0.67503700
 C                  1.89248900    3.11194700   -1.34311200
 C                  4.04662000   -0.55525300    1.24996600
 O                  2.64052500   -0.39045600   -0.68707100
 C                  3.57712000   -2.32763700    2.84278400
 H                  1.92238100   -3.61992200    2.40508100
 C                  3.82334300    1.57415600    0.01746000
 C                  2.94322000    3.73206800   -0.66514800
 H                  1.15536500    3.72675300   -1.84885100
 C                  4.33660200   -1.22650100    2.44345600
 C                  4.83786700    0.63675900    0.69020400
 H                  3.81876000   -2.84065600    3.76986400
 C                  3.89674000    2.97175700    0.01394300
 H                  3.01703500    4.81627700   -0.66145000
 H                  5.15867900   -0.89470800    3.06899800
 C                  5.64866400    1.35338300    1.78184200
 C                  5.82334900    0.11320300   -0.39305800
 H                  4.69987600    3.47596000    0.54098900
 H                  6.37740300    0.67251300    2.23286800
 H                  6.21998800    2.18499100    1.35730400
 H                  5.00655900    1.74708300    2.57736900
 H                  6.54181000   -0.58606100    0.05086200
 H                  5.29529300   -0.40785400   -1.19769500
 H                  6.38081200    0.94688000   -0.83623000
 C                  1.45892100   -3.38227700   -1.61742600
 H                  0.66409200   -3.72831400   -2.28787200
 H                  2.09030000   -2.68182300   -2.17023700
 H                  2.06730500   -4.24141200   -1.31060100
 C                 -0.02187700   -3.99675400    0.71918800
 H                 -0.84776900   -4.37334800    0.10540100
 H                  0.69965500   -4.80878300    0.87138500
 H                 -0.44292500   -3.69588700    1.68408000
 C                  1.11237600    0.06433600   -3.61623900
 H                  1.87824600   -0.66224700   -3.33306700
 H                  0.33846300   -0.46018700   -4.18802100
 H                  1.56917000    0.83144900   -4.25286600
 C                 -0.64142600    2.16207500   -2.87603200
 H                 -0.05668000    2.78206100   -3.56667400
 H                 -1.45915700    1.69354100   -3.43492900
 H                 -1.08943100    2.79730900   -2.10579300
 
 72    
IN9a  SCF Done:  E(RM06) =  -2163.45837756
C                  3.37789200    0.11854300   -1.15509200
 C                  2.99596600    1.58102300   -1.31486900
 C                  1.65727600    1.90781800   -1.57638500
 C                  3.93514900    2.61113400   -1.20261900
 C                  1.26637700    3.23922400   -1.71495400
 H                  0.91892900    1.11409500   -1.65284600
 C                  3.54165900    3.94615100   -1.33999100
 H                  4.97588300    2.37004300   -1.01646200
 C                  2.20842400    4.26573600   -1.59579700
 H                  0.22341000    3.47360200   -1.91170000
 H                  4.28447700    4.73493100   -1.24867600
 H                  1.90443500    5.30377800   -1.70470500
 C                  2.86653600   -0.57784200    0.09819900
 C                  4.07210100   -1.05437200    0.69578400
 C                  5.16796000   -0.70784300   -0.05734700
 O                  4.85243800   -0.01287100   -1.16149800
 H                  3.04974900   -0.44491500   -2.03775600
 C                  6.61952700   -0.99664400    0.14620600
 C                  7.22099800   -1.86360900   -0.97480800
 H                  6.74283100   -1.48987600    1.11597000
 H                  7.16286200   -0.04259400    0.19481000
 H                  8.28484800   -2.04334400   -0.78500700
 H                  6.71649600   -2.83460200   -1.03340300
 H                  7.12490400   -1.37053200   -1.94714300
 H                  4.13912100   -1.61652300    1.62010000
 Pd                 0.96505700   -0.78664700    0.68579300
 P                 -0.58166900   -2.57771300    0.28289100
 P                 -0.28696300    0.71223000    2.10046000
 C                 -2.05157000   -2.23314600   -0.79246900
 C                 -1.69058800    1.63846500    1.32159100
 C                 -2.86917000   -1.13995600   -0.47138300
 C                 -2.34807800   -2.91371500   -1.98271100
 C                 -2.67643500    0.90711400    0.64352600
 C                 -1.78582700    3.03656100    1.25424300
 C                 -3.91838400   -0.68085900   -1.27416300
 O                 -2.58220800   -0.47204600    0.70572900
 C                 -3.39608100   -2.49378300   -2.80391300
 H                 -1.74813900   -3.76610700   -2.28439400
 C                 -3.71106400    1.48311300   -0.10077500
 C                 -2.80901200    3.64880000    0.52766700
 H                 -1.04757600    3.65575600    1.75300600
 C                 -4.16856900   -1.38278500   -2.45912900
 C                 -4.71563500    0.53483500   -0.77503500
 H                 -3.60737400   -3.03073100   -3.72482200
 C                 -3.75869100    2.88103700   -0.14978700
 H                 -2.86363900    4.73329900    0.48354100
 H                 -4.96786300   -1.06710700   -3.12176700
 C                 -5.48383000    1.22466800   -1.91340000
 C                 -5.74025800    0.05520900    0.29177200
 H                 -4.53747600    3.37988400   -0.71717400
 H                 -6.20399900    0.53597100   -2.36642200
 H                 -6.06000200    2.07401300   -1.53266100
 H                 -4.81326100    1.58810600   -2.69980400
 H                 -6.45309300   -0.64862200   -0.15403900
 H                 -5.24422600   -0.44733100    1.12786300
 H                 -6.30107400    0.90816700    0.69180900
 C                 -1.38078300   -3.39717600    1.75337200
 H                 -0.59846700   -3.67922300    2.46711400
 H                 -2.06288600   -2.70177000    2.24884200
 H                 -1.94103100   -4.29463400    1.46500800
 C                  0.15343100   -4.07913000   -0.52385300
 H                  0.96388400   -4.42788900    0.12589200
 H                 -0.56047100   -4.90006900   -0.66476400
 H                  0.59952300   -3.81111700   -1.48683100
 C                 -1.09125400    0.04736100    3.64323500
 H                 -1.88233300   -0.65923700    3.38010700
 H                 -0.33674900   -0.48716600    4.23144900
 H                 -1.52156800    0.84730000    4.25762900
 C                  0.72257400    2.07562100    2.84873300
 H                  0.15044100    2.73921800    3.50893000
 H                  1.51837800    1.60147900    3.43381000
 H                  1.20221400    2.66174400    2.05882100
 
90   
TS10a  SCF Done:  E(RM06) =  -2921.17224227 
 C                 -1.95506700    2.71452800   -0.38304900
 C                 -1.88976200    2.97951800    1.10528100
 C                 -2.35977400    1.99328400    1.98761800
 C                 -1.39927600    4.18098200    1.62924100
 C                 -2.30248500    2.19665700    3.36685100
 H                 -2.79716900    1.08277700    1.58872200
 C                 -1.34808900    4.38376200    3.01210800
 H                 -1.07771300    4.96612600    0.95310400
 C                 -1.79015200    3.38962000    3.88600300
 H                 -2.67604300    1.42679800    4.03748300
 H                 -0.97104700    5.32590100    3.40276800
 H                 -1.75465900    3.54902100    4.96068300
 C                 -0.97417200    1.72312200   -1.01004200
 C                 -0.55882100    2.41660200   -2.19600100
 C                 -1.05789500    3.69341300   -2.20955400
 O                 -1.82786900    3.96786500   -1.14062300
 H                 -1.63173800    0.42334000   -1.25019400
 C                 -0.90101600    4.79365800   -3.20813500
 C                 -2.22996600    5.19635900   -3.87273400
 H                 -0.17853300    4.47359200   -3.96636300
 H                 -0.47362900    5.66964400   -2.69984500
 H                 -2.06489200    6.00887600   -4.58891100
 H                 -2.67099300    4.35038300   -4.41142400
 H                 -2.95360300    5.53858800   -3.12648900
 H                  0.08240200    2.01067100   -2.96992600
 Pd                 0.25884000    0.49576700    0.07346400
 O                 -2.30263100   -0.53465200   -1.62224800
 C                 -3.51244300   -0.54922200   -1.14050500
 O                 -4.08513300    0.38463500   -0.57403600
 P                  2.11724300    1.81649900    0.62986800
 P                  0.63812300   -1.73394000    1.07790100
 C                  3.72021300    1.32312600   -0.15015400
 C                  2.04727000   -2.74905700    0.44279600
 C                  4.17801400    0.00578800   -0.00354200
 C                  4.48908800    2.17497500   -0.95804900
 C                  3.30291900   -2.13977600    0.31700200
 C                  1.93333600   -4.06817700   -0.02005700
 C                  5.33557200   -0.49190800   -0.61214000
 O                  3.41284000   -0.83903300    0.77932600
 C                  5.64562800    1.71125400   -1.58609200
 H                  4.18035500    3.20279100   -1.11469500
 C                  4.41765100   -2.75468100   -0.26197400
 C                  3.02652100   -4.71813300   -0.59486900
 H                  0.98367900   -4.58816500    0.04747400
 C                  6.06373100    0.39005800   -1.41809000
 C                  5.72409700   -1.94894000   -0.31708800
 H                  6.22436300    2.38374100   -2.21327500
 C                  4.25437300   -4.06589800   -0.72274300
 H                  2.91904800   -5.73782400   -0.95438400
 H                  6.96348400    0.05097600   -1.92039000
 C                  6.70486100   -2.50782600   -1.35999100
 C                  6.40438600   -2.00721400    1.08039500
 H                  5.08499700   -4.58783100   -1.18602600
 H                  7.63280000   -1.92721600   -1.36892500
 H                  6.98443500   -3.53744300   -1.11525900
 H                  6.28113500   -2.49640700   -2.37016100
 H                  7.32490100   -1.41171100    1.08106400
 H                  5.74742200   -1.61820900    1.86447300
 H                  6.66189600   -3.04196300    1.33498500
 C                  2.53508200    1.85861700    2.43647400
 H                  1.65955100    2.21644200    2.98845900
 H                  2.77769400    0.85279100    2.78648700
 H                  3.38482900    2.52148800    2.63756500
 C                  2.04002000    3.62664600    0.26784100
 H                  2.96240600    4.15149700    0.54086900
 H                  1.81886700    3.79993500   -0.78974700
 H                  1.21605300    4.04059000    0.85588800
 C                  0.91511800   -1.78283600    2.91487600
 H                  1.84466500   -1.26698300    3.17063400
 H                  0.08755400   -1.26124600    3.40849500
 H                  0.96602500   -2.81115400    3.29078400
 C                 -0.79824600   -2.89127800    0.92520100
 H                 -1.67981800   -2.39354500    1.34013500
 H                 -1.00476400   -3.09389200   -0.12973900
 H                 -0.64831500   -3.83692300    1.45941400
 H                 -2.95760900    2.32846900   -0.62380500
 C                 -4.24317500   -1.85911600   -1.36067700
 C                 -5.04628100   -2.46451800   -0.37251400
 C                 -4.14451900   -2.47364300   -2.61496500
 C                 -5.73907200   -3.64445000   -0.66403100
 C                 -4.85315400   -3.63847800   -2.90713400
 H                 -3.50634600   -2.01738000   -3.36448400
 C                 -5.65513800   -4.22522900   -1.92912800
 H                 -6.34054700   -4.11452000    0.10564800
 H                 -4.77339900   -4.08768100   -3.89343200
 H                 -6.20659600   -5.13677400   -2.14147500
 C                 -5.17970200   -1.89585500    1.02280700
 F                 -5.64207700   -2.83355600    1.89156600
 F                 -3.99195100   -1.47602000    1.53248600
 F                 -6.03641700   -0.86110800    1.09607900
 
 90   
IN10a  SCF Done:  E(RM06) =  -2921.21683271
C                 -1.43099800    1.27940500    1.25268600
 C                 -1.02331400    0.00207000    1.94448300
 C                 -1.89055100   -1.09868100    1.87089500
 C                  0.17292700   -0.11347800    2.66346700
 C                 -1.56081900   -2.29361300    2.51294400
 H                 -2.81029000   -1.01323900    1.29891300
 C                  0.49465500   -1.30988900    3.30933400
 H                  0.84282500    0.73733400    2.73933700
 C                 -0.37109600   -2.40259100    3.23799900
 H                 -2.24524900   -3.13616500    2.45364800
 H                  1.42154100   -1.38320400    3.87274400
 H                 -0.12241600   -3.33060800    3.74661500
 C                 -1.18018700    1.47510800   -0.23463100
 C                 -0.72398800    2.83231500   -0.36138000
 C                 -0.41897600    3.29466600    0.92241600
 O                 -0.74780500    2.43809800    1.87509100
 H                 -2.51717500    1.45843500    1.38991600
 C                  0.10116900    4.62357300    1.36259000
 C                 -0.98905100    5.46646600    2.05414100
 H                  0.49697500    5.15194800    0.48992200
 H                  0.93091300    4.46121600    2.06184600
 H                 -0.57134600    6.43071400    2.36197700
 H                 -1.82913300    5.65646800    1.37786100
 H                 -1.37400000    4.95756100    2.94262900
 H                 -0.74128700    3.46349300   -1.24163000
 Pd                 0.87398200    1.31888600   -0.78094500
 P                  0.80576500   -0.89758100   -1.65833100
 P                  3.14731800    2.14204500   -1.17852400
 C                  1.83278600   -2.17828900   -0.81784700
 C                  4.49180900    1.34505400   -0.19935300
 C                  3.18316700   -1.90739000   -0.55785100
 C                  1.32196100   -3.39391400   -0.34220400
 C                  4.57637100   -0.05382800   -0.22162300
 C                  5.39149900    2.02800000    0.63109700
 C                  4.02435800   -2.75491200    0.16904700
 O                  3.68284900   -0.71122800   -1.04571200
 C                  2.13664500   -4.27273500    0.37249100
 H                  0.28051000   -3.64814600   -0.50429900
 C                  5.48658400   -0.79454800    0.53864600
 C                  6.31156900    1.32193400    1.40767900
 H                  5.36933100    3.11142500    0.68802500
 C                  3.46984800   -3.95325800    0.63401000
 C                  5.48555500   -2.32137700    0.36650700
 H                  1.72520000   -5.20866700    0.73941200
 C                  6.35555700   -0.07324800    1.36540700
 H                  6.99892500    1.86198500    2.05273800
 H                  4.07666200   -4.64762900    1.20542900
 C                  6.13988100   -3.03542900    1.56017900
 C                  6.28605500   -2.67149600   -0.92004800
 H                  7.07834100   -0.59668600    1.98232600
 H                  6.15148400   -4.11840000    1.40364700
 H                  7.18376400   -2.72612900    1.67233900
 H                  5.61555100   -2.82860000    2.49951600
 H                  6.27709400   -3.75426800   -1.09056300
 H                  5.85991200   -2.18542300   -1.80338600
 H                  7.32810400   -2.34548100   -0.82146000
 C                  1.38421900   -0.98469100   -3.41706400
 H                  0.79848900   -0.28191400   -4.01941700
 H                  2.43868800   -0.71122200   -3.48871500
 H                  1.25171000   -1.99556600   -3.81878500
 C                 -0.85502800   -1.68152100   -1.80822200
 H                 -1.48708600   -1.02282000   -2.41167700
 H                 -0.80352800   -2.65869000   -2.30125900
 H                 -1.33316100   -1.78444600   -0.83175400
 C                  3.78179000    2.01353300   -2.91736800
 H                  3.88582700    0.96422600   -3.20223300
 H                  3.06489400    2.48765000   -3.59682500
 H                  4.75533700    2.50533600   -3.02177800
 C                  3.41199100    3.94855800   -0.86976800
 H                  4.43031900    4.27455700   -1.10992200
 H                  2.71365100    4.50066000   -1.50850300
 H                  3.19044500    4.20115000    0.17157900
 C                 -8.12401300   -1.03493600   -0.64674900
 C                 -6.75741500   -0.88641200   -0.37313400
 C                 -6.21845900    0.39383500   -0.12722000
 C                 -7.09303300    1.48880500   -0.14680100
 C                 -8.44685200    1.34357000   -0.44301000
 C                 -8.96680900    0.07392900   -0.69741600
 H                 -8.53132700   -2.02595700   -0.81304800
 H                 -6.67690200    2.46418900    0.08397100
 H                 -9.09563700    2.21608300   -0.46648000
 H                -10.02221800   -0.05855600   -0.92013900
 C                 -4.73041900    0.68508900    0.13094200
 O                 -4.49711200    1.57816000    0.98742900
 O                 -3.90770200    0.03062500   -0.56244300
 C                 -5.91766700   -2.14295200   -0.32698200
 F                 -5.08401500   -2.18403900    0.73820400
 F                 -5.17604000   -2.34132300   -1.43658500
 F                 -6.70484700   -3.25354100   -0.21347000
 H                 -1.91317400    1.00621300   -0.88419500
 
 90   
TS11a  SCF Done:  E(RM06) =  -2921.2168327
C                 -1.43099800    1.27940500    1.25268600
 C                 -1.02331400    0.00207000    1.94448300
 C                 -1.89055100   -1.09868100    1.87089500
 C                  0.17292700   -0.11347800    2.66346700
 C                 -1.56081900   -2.29361300    2.51294400
 H                 -2.81029000   -1.01323900    1.29891300
 C                  0.49465500   -1.30988900    3.30933400
 H                  0.84282500    0.73733400    2.73933700
 C                 -0.37109600   -2.40259100    3.23799900
 H                 -2.24524900   -3.13616500    2.45364800
 H                  1.42154100   -1.38320400    3.87274400
 H                 -0.12241600   -3.33060800    3.74661500
 C                 -1.18018700    1.47510800   -0.23463100
 C                 -0.72398800    2.83231500   -0.36138000
 C                 -0.41897600    3.29466600    0.92241600
 O                 -0.74780500    2.43809800    1.87509100
 H                 -2.51717500    1.45843500    1.38991600
 C                  0.10116900    4.62357300    1.36259000
 C                 -0.98905100    5.46646600    2.05414100
 H                  0.49697500    5.15194800    0.48992200
 H                  0.93091300    4.46121600    2.06184600
 H                 -0.57134600    6.43071400    2.36197700
 H                 -1.82913300    5.65646800    1.37786100
 H                 -1.37400000    4.95756100    2.94262900
 H                 -0.74128700    3.46349300   -1.24163000
 Pd                 0.87398200    1.31888600   -0.78094500
 P                  0.80576500   -0.89758100   -1.65833100
 P                  3.14731800    2.14204500   -1.17852400
 C                  1.83278600   -2.17828900   -0.81784700
 C                  4.49180900    1.34505400   -0.19935300
 C                  3.18316700   -1.90739000   -0.55785100
 C                  1.32196100   -3.39391400   -0.34220400
 C                  4.57637100   -0.05382800   -0.22162300
 C                  5.39149900    2.02800000    0.63109700
 C                  4.02435800   -2.75491200    0.16904700
 O                  3.68284900   -0.71122800   -1.04571200
 C                  2.13664500   -4.27273500    0.37249100
 H                  0.28051000   -3.64814600   -0.50429900
 C                  5.48658400   -0.79454800    0.53864600
 C                  6.31156900    1.32193400    1.40767900
 H                  5.36933100    3.11142500    0.68802500
 C                  3.46984800   -3.95325800    0.63401000
 C                  5.48555500   -2.32137700    0.36650700
 H                  1.72520000   -5.20866700    0.73941200
 C                  6.35555700   -0.07324800    1.36540700
 H                  6.99892500    1.86198500    2.05273800
 H                  4.07666200   -4.64762900    1.20542900
 C                  6.13988100   -3.03542900    1.56017900
 C                  6.28605500   -2.67149600   -0.92004800
 H                  7.07834100   -0.59668600    1.98232600
 H                  6.15148400   -4.11840000    1.40364700
 H                  7.18376400   -2.72612900    1.67233900
 H                  5.61555100   -2.82860000    2.49951600
 H                  6.27709400   -3.75426800   -1.09056300
 H                  5.85991200   -2.18542300   -1.80338600
 H                  7.32810400   -2.34548100   -0.82146000
 C                  1.38421900   -0.98469100   -3.41706400
 H                  0.79848900   -0.28191400   -4.01941700
 H                  2.43868800   -0.71122200   -3.48871500
 H                  1.25171000   -1.99556600   -3.81878500
 C                 -0.85502800   -1.68152100   -1.80822200
 H                 -1.48708600   -1.02282000   -2.41167700
 H                 -0.80352800   -2.65869000   -2.30125900
 H                 -1.33316100   -1.78444600   -0.83175400
 C                  3.78179000    2.01353300   -2.91736800
 H                  3.88582700    0.96422600   -3.20223300
 H                  3.06489400    2.48765000   -3.59682500
 H                  4.75533700    2.50533600   -3.02177800
 C                  3.41199100    3.94855800   -0.86976800
 H                  4.43031900    4.27455700   -1.10992200
 H                  2.71365100    4.50066000   -1.50850300
 H                  3.19044500    4.20115000    0.17157900
 C                 -8.12401300   -1.03493600   -0.64674900
 C                 -6.75741500   -0.88641200   -0.37313400
 C                 -6.21845900    0.39383500   -0.12722000
 C                 -7.09303300    1.48880500   -0.14680100
 C                 -8.44685200    1.34357000   -0.44301000
 C                 -8.96680900    0.07392900   -0.69741600
 H                 -8.53132700   -2.02595700   -0.81304800
 H                 -6.67690200    2.46418900    0.08397100
 H                 -9.09563700    2.21608300   -0.46648000
 H                -10.02221800   -0.05855600   -0.92013900
 C                 -4.73041900    0.68508900    0.13094200
 O                 -4.49711200    1.57816000    0.98742900
 O                 -3.90770200    0.03062500   -0.56244300
 C                 -5.91766700   -2.14295200   -0.32698200
 F                 -5.08401500   -2.18403900    0.73820400
 F                 -5.17604000   -2.34132300   -1.43658500
 F                 -6.70484700   -3.25354100   -0.21347000
 H                 -1.91317400    1.00621300   -0.88419500
 
 90   
IN11a  SCF Done:  E(RM06) =  -2921.22262899 
 C                 -1.28478900    0.81267000    1.02191200
 C                 -1.72716200   -0.05202800    2.11386900
 C                 -2.52942800   -1.18140700    1.85712200
 C                 -1.37974300    0.23847500    3.44620900
 C                 -2.96483200   -1.99202700    2.90178500
 H                 -2.83123100   -1.41444100    0.84073000
 C                 -1.81547600   -0.58080500    4.48673600
 H                 -0.76546500    1.10709800    3.65810000
 C                 -2.60892700   -1.69914000    4.22209000
 H                 -3.59483100   -2.84966100    2.68151300
 H                 -1.53338900   -0.34250900    5.50929700
 H                 -2.95070400   -2.33405300    5.03526100
 C                 -1.31877400    0.67813200   -0.34346600
 C                 -0.64820700    1.83082200   -0.91310700
 C                 -0.22690000    2.61929700    0.19040400
 O                 -0.67483600    1.98987100    1.36640600
 H                 -3.46133400    1.15980200   -0.23299200
 C                 -0.13780200    4.11983400    0.30593200
 C                 -1.50340000    4.80026800    0.51185900
 H                  0.33592300    4.50078300   -0.60588300
 H                  0.52643300    4.38355400    1.13741700
 H                 -1.38587200    5.88733600    0.60089000
 H                 -2.17606600    4.60095900   -0.33090600
 H                 -1.98934300    4.43702500    1.42390400
 H                 -0.81199200    2.20154600   -1.91857200
 Pd                 1.58087100    1.62992100   -0.71786800
 P                  2.34201100    0.34515400   -2.62866200
 P                  3.49910800    2.13338700    0.61978100
 C                  2.94033500   -1.36694000   -2.25869100
 C                  4.26050100    0.68081100    1.48159800
 C                  3.88254000   -1.53897600   -1.23325500
 C                  2.44411100   -2.53077200   -2.86429200
 C                  4.57609700   -0.46258200    0.73153900
 C                  4.46575400    0.60412000    2.86708700
 C                  4.32868600   -2.78597300   -0.78319100
 O                  4.37216700   -0.39063500   -0.63553600
 C                  2.86556900   -3.79209400   -2.44061000
 H                  1.70971600   -2.45927700   -3.65988700
 C                  5.05977300   -1.65242800    1.28637000
 C                  4.94652500   -0.56651300    3.45566200
 H                  4.23284900    1.45464300    3.49891100
 C                  3.79409000   -3.91937400   -1.40620500
 C                  5.39084500   -2.80486200    0.32602100
 H                  2.46344500   -4.68260100   -2.91603700
 C                  5.23628400   -1.68602100    2.67422300
 H                  5.09190300   -0.60844100    4.53170600
 H                  4.09999000   -4.91031100   -1.08782500
 C                  5.44632700   -4.16049400    1.04823000
 C                  6.78078300   -2.53088300   -0.31586800
 H                  5.60222400   -2.58734200    3.15452100
 H                  5.70464400   -4.96134400    0.34804300
 H                  6.22368200   -4.15719800    1.81877800
 H                  4.49151800   -4.41194800    1.52268100
 H                  7.02967200   -3.31932100   -1.03599400
 H                  6.79766000   -1.57187000   -0.84308000
 H                  7.55942700   -2.50882900    0.45574200
 C                  3.76170700    1.02779400   -3.62143500
 H                  3.50455600    2.03800600   -3.95997500
 H                  4.65637700    1.09576400   -2.99712200
 H                  3.98725700    0.40454100   -4.49472600
 C                  1.12542500    0.05687700   -3.99966300
 H                  0.80930300    1.03917500   -4.36930600
 H                  1.53613900   -0.51102500   -4.84285100
 H                  0.23648200   -0.45465600   -3.61672900
 C                  4.97078300    2.84659700   -0.26789900
 H                  5.32871800    2.13742800   -1.01836100
 H                  4.66452400    3.76409600   -0.78311300
 H                  5.79163800    3.07918300    0.42065800
 C                  3.34893100    3.37254000    1.99289500
 H                  4.28426000    3.53201300    2.54263300
 H                  3.04983800    4.32571700    1.54298800
 H                  2.56234500    3.07287300    2.69255200
 C                 -8.70213700   -0.76862500   -0.55070300
 C                 -7.31382100   -0.89284400   -0.46260000
 C                 -6.49929700    0.23294700   -0.70974800
 C                 -7.10399500    1.45741800   -1.01976100
 C                 -8.49030900    1.56731600   -1.12097400
 C                 -9.29033800    0.45076400   -0.88954700
 H                 -9.32761700   -1.62843300   -0.34179300
 H                 -6.47497500    2.32376800   -1.19198600
 H                 -8.93955500    2.52306000   -1.37484300
 H                -10.37165600    0.52452600   -0.95928900
 C                 -5.00230500    0.15795800   -0.70507800
 O                 -4.44245700    1.27590900   -0.21597300
 O                 -4.36231700   -0.78796300   -1.12440800
 C                 -6.74511300   -2.23807400   -0.05872000
 F                 -5.78210100   -2.12245800    0.88280800
 F                 -6.22522700   -2.91968100   -1.09768200
 F                 -7.70699400   -3.03232600    0.47522000
 H                 -1.70880500   -0.17205900   -0.88735100
 
104   
TS6b  SCF Done:  E(RM06) =  -3378.08912006
C                 -0.43101700    3.08657900   -0.11232900
 C                 -1.66398500    3.21570700    0.64185400
 C                 -1.73112100    2.99370900    2.03409900
 C                 -2.81984600    3.63397300   -0.05194600
 C                 -2.92768300    3.19509900    2.71108200
 H                 -0.85507600    2.63194100    2.55836100
 C                 -4.01246200    3.83597300    0.63455900
 H                 -2.76097900    3.78944100   -1.12469600
 C                 -4.06632800    3.61994600    2.01493400
 H                 -2.97963300    3.01852200    3.78183100
 H                 -4.89993700    4.15317900    0.09526400
 H                 -4.99886300    3.77796600    2.55087000
 C                  0.79102900    2.52394600    0.35753900
 C                  1.79762200    3.32517400    0.76559500
 C                  1.49030100    4.75417600    0.63203300
 O                  0.39822200    5.08215100    0.14107200
 H                 -0.55884400    3.17017500   -1.20100600
 C                  2.49941300    5.78985400    1.07486200
 C                  2.06426500    7.23743200    0.86250100
 H                  3.43861900    5.57468000    0.54465400
 H                  2.71923100    5.59105100    2.13409800
 H                  2.84624100    7.92166000    1.20886600
 H                  1.87329200    7.44368800   -0.19547400
 H                  1.14579900    7.46037400    1.41463300
 H                  2.75428500    2.97626700    1.13625900
 Pd                 0.75823100    0.46004500    0.27545200
 O                  2.43188200    0.57480800    2.69607300
 C                  1.26079300    0.56712400    3.08646300
 O                  0.20747300    0.48872900    2.31945900
 C                  0.93498300    0.69374900    4.57291200
 H                  1.74344800    0.26445800    5.17111900
 H                  0.85491800    1.75779300    4.83112700
 H                 -0.01490400    0.21491100    4.82646900
 O                 -1.72664600    0.85700400   -2.33473500
 C                 -2.04646000    1.85014400   -3.08317200
 O                 -1.44096700    2.94862000   -3.09183600
 C                 -3.24016900    1.65948300   -4.01669000
 H                 -4.14562300    1.52819000   -3.41400100
 H                 -3.36056000    2.51800300   -4.68252100
 H                 -3.11216900    0.74759100   -4.61254200
 P                  0.39469500   -1.93942100    0.45873200
 P                  1.72677200    0.55093600   -1.87289000
 C                  1.88828500   -2.79250300    1.09918700
 C                  3.52873800    0.19887400   -1.68079200
 C                  3.06168000   -2.60946700    0.36219100
 C                  1.98682200   -3.49975800    2.30314600
 C                  3.92589000   -1.01484400   -1.10655700
 C                  4.54089000    1.12052800   -1.98614000
 C                  4.32517000   -3.03423500    0.77065400
 O                  2.92112100   -1.91968400   -0.82906000
 C                  3.23003200   -3.96946900    2.73356300
 H                  1.10615400   -3.66603400    2.91572500
 C                  5.24600800   -1.34036900   -0.78328100
 C                  5.87368600    0.82477000   -1.69614400
 H                  4.29340600    2.07580600   -2.43614200
 C                  4.38596000   -3.72825200    1.98569000
 C                  5.51435200   -2.71868600   -0.15193000
 H                  3.30324100   -4.51469200    3.67024900
 C                  6.22130400   -0.38495100   -1.09015000
 H                  6.64851800    1.54788400   -1.93421700
 H                  5.33946500   -4.08551300    2.36055400
 C                  6.85019400   -2.74943100    0.60786300
 C                  5.56015800   -3.78199900   -1.28554800
 H                  7.26321800   -0.57887300   -0.85874800
 H                  7.02706100   -3.74089300    1.03632900
 H                  7.68673900   -2.54866000   -0.06901000
 H                  6.87566400   -2.01343900    1.41861900
 H                  5.71960600   -4.78104300   -0.86348300
 H                  4.62768500   -3.80073000   -1.85859200
 H                  6.38109300   -3.56484300   -1.97880800
 C                 -0.13769200   -2.98082700   -0.97121100
 H                 -0.99413700   -2.51348800   -1.46309600
 H                  0.67540300   -3.10327800   -1.68748400
 H                 -0.43381100   -3.97053100   -0.60783500
 C                 -0.94314700   -2.28157800    1.66926800
 H                 -1.04200200   -3.35469500    1.86412100
 H                 -0.76441600   -1.73486000    2.59594600
 H                 -1.87662400   -1.91820000    1.22894100
 C                  1.13120400   -0.57759900   -3.19908900
 H                  1.36307300   -1.61719600   -2.97005000
 H                  0.04881800   -0.44135500   -3.28355800
 H                  1.61373200   -0.30833900   -4.14520500
 C                  1.68725500    2.16649500   -2.74109500
 H                  0.64281800    2.41427200   -2.97019900
 H                  2.10877200    2.96215500   -2.12297800
 H                  2.25171200    2.09806600   -3.67762400
 C                 -4.48869500   -0.33021200   -0.87665000
 O                 -4.99024700    0.69822500   -1.30925400
 O                 -3.25871600   -0.74185800   -1.11403200
 H                 -2.72075900   -0.05722000   -1.70370900
 C                 -5.27224300   -1.21506900    0.06743100
 C                 -6.05207100   -0.54115700    1.01641400
 C                 -5.30052200   -2.62455400    0.05003300
 C                 -6.80997400   -1.23501000    1.95704200
 H                 -6.04578900    0.54348100    1.00417000
 C                 -6.07864900   -3.31641200    0.98525500
 C                 -6.82214500   -2.62915400    1.94311000
 H                 -7.39390400   -0.68798900    2.69206100
 H                 -6.11079500   -4.39943300    0.95368300
 H                 -7.41571500   -3.18342200    2.66448000
 C                 -4.53074900   -3.44191100   -0.96062900
 F                 -4.58808500   -2.92378300   -2.20339000
 F                 -3.22166100   -3.57060700   -0.63125500
 F                 -5.01598000   -4.70641800   -1.04901100
 
 104   
IN8b  SCF Done:  E(RM06) =  -3378.09805311
C                  3.94295400    1.97441700   -0.78273700
 C                  4.26531500    1.06040200   -1.95132400
 C                  4.79834000   -0.20780500   -1.69217300
 C                  4.06029500    1.47213000   -3.27417600
 C                  5.12745900   -1.05377700   -2.75287800
 H                  4.94925500   -0.51767000   -0.66257500
 C                  4.39709400    0.62395600   -4.33073200
 H                  3.66536100    2.46187000   -3.48505900
 C                  4.93295800   -0.63993600   -4.07225400
 H                  5.54532000   -2.03483000   -2.54429200
 H                  4.24862900    0.95621500   -5.35483700
 H                  5.20176200   -1.29591500   -4.89601200
 C                  2.52882800    2.07120700   -0.29532200
 C                  2.15952200    3.40101000   -0.40973700
 C                  3.26050900    4.12177600   -0.89435600
 O                  4.30895300    3.36610000   -1.14171000
 H                  4.58493700    1.71206900    0.06480400
 C                  3.41438300    5.58897700   -1.09699300
 C                  4.17331800    6.24219200    0.07920800
 H                  2.41909800    6.03247700   -1.19367300
 H                  3.96304800    5.76212800   -2.03006800
 H                  4.26042500    7.31872900   -0.09775900
 H                  3.64066100    6.09111800    1.02358400
 H                  5.18085300    5.82612400    0.17740700
 H                  1.19521800    3.81577200   -0.13548600
 Pd                 1.53845400    0.72810100    0.83126400
 O                 -2.43494800    2.36546800    1.58450300
 C                 -1.89227900    3.30776300    0.89966900
 O                 -0.69788000    3.31913700    0.53652300
 C                 -2.80534200    4.46761300    0.49564400
 H                 -2.22753400    5.29911900    0.08315100
 H                 -3.51275800    4.10996600   -0.26211900
 H                 -3.39149400    4.81707400    1.35330000
 O                  4.52898600    0.02216500    1.60610800
 C                  4.04653100    0.82134100    2.42205500
 O                  2.86287900    1.34625300    2.36772000
 C                  4.87257800    1.26047700    3.63067200
 H                  5.89141100    1.50240900    3.31098000
 H                  4.43011400    2.11648600    4.14549600
 H                  4.94621600    0.42350100    4.33629800
 P                  0.49912100   -0.62714900    2.59325300
 P                  0.11456400    0.15271700   -0.95022800
 C                  1.07068500   -2.37659400    2.57284400
 C                  0.62816700   -1.44100500   -1.71742200
 C                  0.89757300   -3.07458100    1.37333400
 C                  1.76501600   -3.03008600    3.59855600
 C                  0.66074900   -2.57550900   -0.89755700
 C                  1.05347600   -1.59613400   -3.04236000
 C                  1.40534300   -4.34803800    1.11566700
 O                  0.19456300   -2.40624500    0.39094000
 C                  2.27181000   -4.31515000    3.39010900
 H                  1.93133200   -2.53540000    4.55029300
 C                  1.14453200   -3.82323500   -1.29519300
 C                  1.51823200   -2.83559800   -3.48746000
 H                  1.04652600   -0.75144700   -3.72328600
 C                  2.10549700   -4.96157300    2.16198300
 C                  1.12145700   -4.96622400   -0.26458700
 H                  2.81356400   -4.81452600    4.18834500
 C                  1.57870100   -3.93058500   -2.62203400
 H                  1.85194900   -2.94517000   -4.51522900
 H                  2.52762600   -5.95202700    2.02628900
 C                  2.13258800   -6.07048700   -0.61332300
 C                 -0.30543000   -5.58417400   -0.24431000
 H                  1.96549300   -4.87432400   -2.99201300
 H                  2.08750200   -6.88045400    0.12139700
 H                  1.90029000   -6.51713400   -1.58528400
 H                  3.15926100   -5.68979900   -0.64442500
 H                 -0.36311200   -6.38418000    0.50299000
 H                 -1.06534100   -4.83530600    0.00054300
 H                 -0.55115300   -6.00837900   -1.22479100
 C                 -1.34006900   -0.70776800    2.73722900
 H                 -1.74715400    0.29814000    2.57980900
 H                 -1.76241900   -1.37921500    1.98817400
 H                 -1.61866200   -1.07499300    3.73119400
 C                  0.94798600   -0.00427900    4.26546300
 H                  0.49574700   -0.62370000    5.04740900
 H                  2.02938400    0.03910500    4.39743800
 H                  0.55810200    1.01494400    4.35339400
 C                 -1.68350600   -0.05613100   -0.62027500
 H                 -1.86953400   -1.00766500   -0.12231200
 H                 -2.04119100    0.76283700    0.00926900
 H                 -2.22261200   -0.04853800   -1.57258600
 C                  0.08694800    1.36418800   -2.32994100
 H                 -0.28469400    2.30503900   -1.91241400
 H                  1.08214300    1.52402300   -2.75014500
 H                 -0.59614600    1.03167200   -3.11858000
 C                 -8.33817200   -0.51549100   -0.78042800
 C                 -7.01769000   -0.05661900   -0.74431800
 C                 -6.64473000    0.93049300    0.19147200
 C                 -7.61220700    1.41465800    1.08059600
 C                 -8.93154300    0.96651500    1.02731000
 C                 -9.29680200    0.00048500    0.09152400
 H                 -8.61496100   -1.28822400   -1.48826900
 H                 -7.31523700    2.15675600    1.81367400
 H                 -9.66760100    1.36765000    1.71868300
 H                -10.31949400   -0.36259600    0.04356600
 C                 -5.25864400    1.53034900    0.24531600
 O                 -4.62980300    1.78683000   -0.77371700
 O                 -4.85759000    1.76858600    1.47635600
 C                 -6.02713900   -0.67959400   -1.70428100
 F                 -4.85623200   -0.99610000   -1.10503500
 F                 -5.74632300    0.10663800   -2.76202800
 F                 -6.51037200   -1.84216000   -2.21934200
 H                 -3.85096000    2.12086900    1.48921200
 
 104   
TS7b  SCF Done:  E(RM06) =  -3378.09630132
 C                 -0.03679500    2.46878100    1.12987800
 C                  1.00205100    3.33812500    0.49758700
 C                  2.35798200    2.98631900    0.59343500
 C                  0.65544400    4.52526900   -0.16463400
 C                  3.34029800    3.79164400    0.01888600
 H                  2.64136400    2.07974000    1.12060100
 C                  1.64382800    5.33312600   -0.73045400
 H                 -0.38699400    4.81822900   -0.23134200
 C                  2.98855800    4.96962800   -0.64512000
 H                  4.38425000    3.50013100    0.09874900
 H                  1.35722800    6.24973500   -1.23993600
 H                  3.75602700    5.60045300   -1.08579400
 C                 -0.33915100    1.09309400    0.83000300
 C                 -1.72677600    0.95000200    0.97461200
 C                 -2.25188500    2.20519500    1.25370900
 O                 -1.29736200    3.13383400    1.30520600
 H                  0.37321600    2.23284100    2.32812600
 C                 -3.64942000    2.63204500    1.54665200
 C                 -3.84188700    3.06267300    3.01340100
 H                 -4.31405200    1.80096300    1.30261200
 H                 -3.90640400    3.46957200    0.88431900
 H                 -4.88259400    3.36168200    3.17749400
 H                 -3.61362700    2.23761500    3.69689600
 H                 -3.19607300    3.90893100    3.26964200
 H                 -2.31071400    0.04423600    0.87801400
 Pd                 0.98835700   -0.41780300    0.83587800
 O                 -0.52248900   -2.99893600    1.54920400
 C                 -1.65905400   -2.89532200    1.05220000
 O                 -1.90885100   -2.33407300   -0.08442300
 C                 -2.86415200   -3.44971500    1.81402600
 H                 -3.42823100   -4.14757300    1.18375400
 H                 -2.54606800   -3.96056200    2.72582000
 H                 -3.54301700   -2.62917600    2.07437200
 O                  0.79223700    2.00770300    3.59813300
 C                  1.15978600    0.81210900    3.82047500
 O                  1.29677100   -0.11645600    2.96882300
 C                  1.49821200    0.45788000    5.25892300
 H                  1.18271500    1.25075200    5.94016500
 H                  1.01760400   -0.48606000    5.53384500
 H                  2.58227400    0.32003700    5.35202300
 P                  2.54109900   -2.32125300    1.19276500
 P                  0.74827000   -0.53678000   -1.47768000
 C                  4.30191500   -1.87417700    0.87774400
 C                  2.17138400    0.24111900   -2.35377800
 C                  4.59340900   -1.36084300   -0.39068700
 C                  5.34489300   -1.89474900    1.81249200
 C                  3.45977000   -0.24675400   -2.10299700
 C                  2.06137800    1.35551400   -3.19668900
 C                  5.82980100   -0.83687100   -0.77023900
 O                  3.54498700   -1.36177500   -1.29396800
 C                  6.60379900   -1.39502500    1.46872800
 H                  5.17471200   -2.28121300    2.81266500
 C                  4.63096400    0.33702100   -2.59227300
 C                  3.20734600    1.95025500   -3.72743600
 H                  1.08876000    1.77880400   -3.42291200
 C                  6.84178400   -0.86372000    0.19796800
 C                  5.97198900   -0.31455800   -2.21011100
 H                  7.40641400   -1.41034700    2.20078100
 C                  4.47691200    1.45679000   -3.41825900
 H                  3.11098200    2.81713500   -4.37451800
 H                  7.82605500   -0.46950600   -0.03255300
 C                  7.14615500    0.66762200   -2.34947200
 C                  6.22064300   -1.52489100   -3.15422400
 H                  5.35030400    1.95292100   -3.82842300
 H                  8.09141800    0.17855700   -2.09387200
 H                  7.24286300    1.01249900   -3.38368500
 H                  7.02571000    1.54419100   -1.70354100
 H                  7.15500600   -2.03157100   -2.88617600
 H                  5.40850800   -2.25625800   -3.09347300
 H                  6.29665700   -1.18680500   -4.19421700
 C                  2.33809900   -3.93289500    0.31141700
 H                  1.28300600   -4.21080300    0.37368800
 H                  2.64295500   -3.85801100   -0.73360100
 H                  2.95249500   -4.69926900    0.79689100
 C                  2.49420700   -2.88014100    2.94215100
 H                  3.19735700   -3.70131700    3.11876900
 H                  2.69877700   -2.05048200    3.61928400
 H                  1.47305400   -3.22850800    3.12349600
 C                  0.57571600   -2.21390800   -2.21139800
 H                  1.49199800   -2.79144800   -2.09913600
 H                 -0.25121200   -2.70636700   -1.69115900
 H                  0.34433900   -2.11638100   -3.27816700
 C                 -0.72817900    0.29550700   -2.18488300
 H                 -1.60992100   -0.19618900   -1.76596000
 H                 -0.76267600    1.35675100   -1.93124500
 H                 -0.74050000    0.17705400   -3.27368200
 C                 -8.51243300   -0.31833100   -1.61538800
 C                 -7.20784400   -0.20204300   -1.12505300
 C                 -6.39457500   -1.35015100   -1.01645800
 C                 -6.91917400   -2.58308900   -1.42559800
 C                 -8.22617100   -2.69521400   -1.89756300
 C                 -9.02745300   -1.55905000   -1.98992200
 H                 -9.12579000    0.56974700   -1.71320400
 H                 -6.28390400   -3.45920700   -1.36007200
 H                 -8.61252600   -3.66615700   -2.19516800
 H                -10.04582200   -1.62973500   -2.36122500
 C                 -5.00120800   -1.33807700   -0.42715500
 O                 -4.70781400   -0.61457900    0.52055400
 O                 -4.20110800   -2.20289000   -1.00438600
 C                 -6.72035700    1.18277600   -0.75990400
 F                 -5.47245500    1.43236100   -1.21428900
 F                 -6.72380100    1.40788900    0.57255100
 F                 -7.51593000    2.14270400   -1.30122200
 H                 -3.22105400   -2.24720300   -0.52963600
 
 104   
IN9b  SCF Done:  E(RM06) =  -3378.14148651
 C                  0.27105100    2.94847500   -0.59103700
 C                  1.56437500    3.43282800   -1.06336100
 C                  2.75560200    2.72543000   -0.80320200
 C                  1.65916600    4.63395100   -1.79673700
 C                  3.98335800    3.19440900   -1.26407900
 H                  2.71111400    1.80417100   -0.22884800
 C                  2.89100400    5.10072300   -2.25134600
 H                  0.75733400    5.19862500   -2.00773200
 C                  4.06257400    4.38589200   -1.99094000
 H                  4.88502300    2.62591700   -1.04847400
 H                  2.93384600    6.03016000   -2.81437800
 H                  5.02218600    4.75181200   -2.34675900
 C                 -0.17552200    1.82201100    0.06777600
 C                 -1.59511000    1.99365000    0.21661100
 C                 -1.92718100    3.19087600   -0.35143100
 O                 -0.80393300    3.78899100   -0.84489700
 H                 -0.47458700    0.67828800    3.58967900
 C                 -3.21806000    3.92093100   -0.52388800
 C                 -3.33370900    5.18879700    0.34056600
 H                 -4.02928600    3.22503400   -0.28379000
 H                 -3.34166500    4.19397900   -1.58151300
 H                 -4.29466200    5.68841100    0.16894500
 H                 -3.26253800    4.94342500    1.40651500
 H                 -2.53508600    5.90058900    0.10362300
 H                 -2.29469000    1.29269400    0.65165900
 Pd                 0.89770800    0.32489800    0.91199900
 O                 -0.70010400   -0.65483200    3.21650200
 C                 -1.88028200   -1.11088900    3.03908700
 O                 -2.11079800   -2.16392500    2.38767700
 C                 -3.05447600   -0.34921500    3.64204300
 H                 -3.74473300   -1.05047100    4.12253700
 H                 -2.73081200    0.39716200    4.37136900
 H                 -3.60251300    0.15305700    2.83718000
 O                 -0.26301700    1.67212500    3.94675500
 C                  0.75091700    2.26032700    3.39004500
 O                  1.43207500    1.80369500    2.45003700
 C                  1.08126500    3.61845000    3.95628200
 H                  0.88311100    3.65376900    5.03055800
 H                  2.12074900    3.87737800    3.74594600
 H                  0.43709400    4.36012000    3.46720700
 P                  2.31034700   -1.30011700    2.19655100
 P                  0.29326500   -0.95558200   -0.91432000
 C                  4.01915100   -1.50354200    1.52663900
 C                  1.63469900   -1.09805400   -2.16682200
 C                  4.13585000   -1.84396300    0.17425200
 C                  5.20796200   -1.23737500    2.21962200
 C                  2.86962200   -1.63037000   -1.77731200
 C                  1.52906800   -0.61368600   -3.47786300
 C                  5.34122900   -1.89360500   -0.52900400
 O                  2.95048100   -2.11320300   -0.48570300
 C                  6.43667000   -1.29312100    1.55790000
 H                  5.18012100   -0.96620300    3.26999600
 C                  4.00085000   -1.66909400   -2.59666700
 C                  2.63218100   -0.65282400   -4.33190900
 H                  0.59662100   -0.18606800   -3.82989400
 C                  6.50305900   -1.60663700    0.19794800
 C                  5.28533000   -2.28449800   -2.01529900
 H                  7.35129800   -1.07940800    2.10387400
 C                  3.85625300   -1.16304500   -3.89374800
 H                  2.54130300   -0.26912700   -5.34389000
 H                  7.47056100   -1.62578200   -0.29281900
 C                  6.53855300   -1.82298800   -2.77602700
 C                  5.18385800   -3.83287900   -2.11704700
 H                  4.70093200   -1.16327500   -4.57469600
 H                  7.43710400   -2.28616300   -2.35630400
 H                  6.49067600   -2.13078700   -3.82529300
 H                  6.66240800   -0.73516200   -2.74095300
 H                  6.07349500   -4.30185600   -1.68080000
 H                  4.30478700   -4.21447400   -1.58828900
 H                  5.11008300   -4.14112700   -3.16644900
 C                  1.73739400   -3.03336700    2.49845400
 H                  0.68020000   -2.99817800    2.77584700
 H                  1.85194500   -3.64580300    1.60162100
 H                  2.31836800   -3.49120600    3.30677600
 C                  2.59695400   -0.72187500    3.92420100
 H                  3.23014200   -1.41856100    4.48404700
 H                  3.05174700    0.27158700    3.92866800
 H                  1.62198200   -0.66314800    4.41550500
 C                 -0.17163400   -2.68239100   -0.47120800
 H                  0.70614700   -3.25352600   -0.17034300
 H                 -0.88195700   -2.64638600    0.36240200
 H                 -0.63495500   -3.17063900   -1.33596700
 C                 -1.17767200   -0.44581100   -1.88686200
 H                 -2.04628300   -0.45480300   -1.22401900
 H                 -1.06757500    0.56050900   -2.29277500
 H                 -1.34591400   -1.16090800   -2.69951300
 C                 -7.81109400   -1.19191900   -1.77968200
 C                 -6.51120000   -1.02181400   -1.29424500
 C                 -6.12389200   -1.67189200   -0.10031700
 C                 -7.05684900   -2.48532200    0.55648000
 C                 -8.35474600   -2.63854500    0.07137900
 C                 -8.73420500   -1.98623100   -1.09882100
 H                 -8.10187100   -0.70612900   -2.70332300
 H                 -6.75040600   -2.99225100    1.46405300
 H                 -9.06165400   -3.26648200    0.60628100
 H                 -9.74059800   -2.09777200   -1.49196900
 C                 -4.77320900   -1.48671600    0.54083000
 O                 -4.11532500   -0.46276100    0.41209500
 O                 -4.41399900   -2.52318700    1.28223100
 C                 -5.56939600   -0.16297700   -2.11559500
 F                 -4.37315400   -0.75925700   -2.31862400
 F                 -5.34495000    1.04862400   -1.57010600
 F                 -6.08045300    0.07406800   -3.35238700
 H                 -3.51193700   -2.33958800    1.74755400
 
 104   
TS8b  SCF Done:  E(RM06) =  -3378.10616514
 C                  0.12877500    2.80587500    1.01380900
 C                  1.31121400    3.58491200    0.66747200
 C                  2.59777400    3.02220800    0.78168800
 C                  1.19326800    4.91877300    0.22834000
 C                  3.72763400    3.77343600    0.47091700
 H                  2.70445600    1.99358100    1.11195800
 C                  2.32801300    5.66217200   -0.08586100
 H                  0.20942200    5.36700700    0.14063000
 C                  3.59965500    5.09531300    0.03432300
 H                  4.71208000    3.32315800    0.56663300
 H                  2.21898400    6.68981100   -0.42231800
 H                  4.48342200    5.67838000   -0.21044200
 C                 -0.04890300    1.52328700    1.55303200
 C                 -1.48958300    1.42003700    1.73755400
 C                 -2.06107900    2.58275400    1.34038000
 O                 -1.06600000    3.44138800    0.89339900
 H                  0.55487800    1.46823000    2.71742300
 C                 -3.46074000    3.09108000    1.27535700
 C                 -3.75412400    4.22597100    2.27168900
 H                 -4.12438900    2.23968100    1.45338600
 H                 -3.67200000    3.43549300    0.25412400
 H                 -4.79400000    4.55897400    2.17611200
 H                 -3.59590300    3.89329800    3.30381100
 H                 -3.10483200    5.09046500    2.09273900
 H                 -2.02024400    0.56137600    2.12313400
 Pd                 1.07854300   -0.28913500    1.13013400
 O                 -0.56448100   -2.46361700    2.56654000
 C                 -1.72208800   -2.61449600    2.13106900
 O                 -2.00270000   -2.92679300    0.91154900
 C                 -2.90934300   -2.43405900    3.07889200
 H                 -2.56693400   -2.25214300    4.10021400
 H                 -3.52298600   -1.58886800    2.74585800
 H                 -3.54891400   -3.32462400    3.06186900
 O                  1.09331100    1.49063300    3.90536000
 C                  2.04262400    0.64971800    3.88622400
 O                  2.30102200   -0.11667600    2.90991000
 C                  2.91225100    0.53371500    5.11972400
 H                  2.86976000    1.45042200    5.71150300
 H                  2.53641900   -0.29467700    5.73292600
 H                  3.94472300    0.30814300    4.84054000
 P                  2.21794400   -2.43485200    1.05827800
 P                  0.17622200   -0.30394500   -1.04016200
 C                  3.89791400   -2.28492300    0.31554400
 C                  1.45001500    0.33217000   -2.21275500
 C                  3.96691900   -1.75301700   -0.97562000
 C                  5.11205900   -2.53185200    0.96965200
 C                  2.66223800   -0.35970900   -2.31434600
 C                  1.32731100    1.51740700   -2.95087500
 C                  5.14855500   -1.40141700   -1.62893100
 O                  2.75259800   -1.53728500   -1.59880100
 C                  6.32041200   -2.22417000    0.33928000
 H                  5.11922500   -2.94245400    1.97428900
 C                  3.76386100    0.07914600   -3.05207900
 C                  2.39701600    1.97698000   -3.72165900
 H                  0.41009100    2.09532100   -2.91249400
 C                  6.33991000   -1.65343700   -0.93682700
 C                  5.03026700   -0.79691600   -3.03925200
 H                  7.25809100   -2.41686800    0.85296200
 C                  3.60491500    1.27590800   -3.76135200
 H                  2.29366900    2.89957600   -4.28537800
 H                  7.29491700   -1.40521900   -1.38815300
 C                  6.28386800    0.00534100   -3.42370200
 C                  4.84450500   -1.95311900   -4.06208800
 H                  4.42441300    1.67099700   -4.35260700
 H                  7.16931500   -0.63809300   -3.42614500
 H                  6.18986300    0.41016900   -4.43617100
 H                  6.46429500    0.83774400   -2.73480800
 H                  5.71953700   -2.61335500   -4.05303500
 H                  3.96111500   -2.55695500   -3.83183100
 H                  4.72621500   -1.55003100   -5.07455100
 C                  1.46769700   -3.91297800    0.24923600
 H                  0.40749800   -3.94481200    0.51467300
 H                  1.57947500   -3.87653000   -0.83485300
 H                  1.96982600   -4.81367700    0.61960100
 C                  2.51454100   -3.06631200    2.75649700
 H                  3.05770200   -4.01713000    2.72289900
 H                  3.06297200   -2.33583200    3.35096700
 H                  1.52803700   -3.21924600    3.20143200
 C                 -0.37566000   -1.91298900   -1.74481900
 H                  0.47432500   -2.54341300   -2.00077000
 H                 -1.00294900   -2.41386200   -0.99939400
 H                 -0.95622100   -1.71668900   -2.65289800
 C                 -1.30603000    0.71810900   -1.39459500
 H                 -2.15066900    0.31237200   -0.83096300
 H                 -1.16502900    1.76452300   -1.12328800
 H                 -1.53293000    0.65016900   -2.46381700
 C                 -7.88570200   -0.23717900   -1.83043100
 C                 -6.55023400   -0.30071300   -1.41961900
 C                 -6.12373700   -1.35142900   -0.58054000
 C                 -7.05661800   -2.32268400   -0.19557400
 C                 -8.39058500   -2.24416300   -0.59336300
 C                 -8.80787600   -1.19567300   -1.41112000
 H                 -8.20299400    0.56171200   -2.49059800
 H                 -6.71898200   -3.14146000    0.43023500
 H                 -9.09747400   -3.00282700   -0.26879900
 H                 -9.84254000   -1.12554500   -1.73441200
 C                 -4.72014800   -1.45821500   -0.02506400
 O                 -4.10573600   -0.46032400    0.34895300
 O                 -4.29437600   -2.69307500    0.04611000
 H                 -3.28425300   -2.76622300    0.48438800
 C                 -5.60695100    0.76350100   -1.93488000
 F                 -4.42603500    0.25296600   -2.35177100
 F                 -5.33887600    1.72122000   -1.02154700
 F                 -6.13485600    1.41002800   -3.00785800
 
 104   
IN10b  SCF Done:  E(RM06) =  -3378.12012252
 C                  0.51936600    3.23939200    0.75141000
 C                  1.68435900    3.79967500    0.07246100
 C                  2.97881600    3.31623800    0.34579300
 C                  1.53335600    4.85080700   -0.85186400
 C                  4.08558500    3.87659900   -0.28594000
 H                  3.11493900    2.49144900    1.03905100
 C                  2.64680100    5.40323200   -1.48178800
 H                  0.54269500    5.23797500   -1.06493000
 C                  3.92731200    4.92148600   -1.20175200
 H                  5.07737800    3.49110000   -0.06489600
 H                  2.51246300    6.21661700   -2.19000300
 H                  4.79454400    5.35523400   -1.69227400
 C                  0.34459300    2.37238000    1.82371200
 C                 -1.06993200    2.33957900    2.08610300
 C                 -1.67081800    3.15124200    1.17687400
 O                 -0.70225700    3.69403300    0.34939800
 H                  1.09188300    2.06327100    2.54650400
 C                 -3.08484000    3.53281200    0.89644400
 C                 -3.34222400    5.04756200    0.95993100
 H                 -3.71276300    3.01139200    1.62636200
 H                 -3.38311100    3.14947400   -0.08930100
 H                 -4.39656800    5.26148900    0.75255300
 H                 -3.10098100    5.44801800    1.95107000
 H                 -2.73762600    5.58546200    0.22162800
 H                 -1.55783900    1.77371000    2.86697200
 Pd                 1.21207000   -0.00319500    1.14374000
 O                 -2.20742900   -2.60686200    1.87834000
 C                 -1.82681800   -1.88506900    2.88022700
 O                 -0.63492400   -1.67435600    3.17033700
 C                 -2.93168800   -1.26860900    3.73674500
 H                 -2.51298900   -0.79428800    4.62747200
 H                 -3.47025000   -0.52050500    3.14307700
 H                 -3.65922300   -2.03222200    4.03603700
 O                  1.99029400    1.17521200    4.19129300
 C                  2.97042700    0.90065400    3.49984000
 O                  2.94006400    0.43402900    2.27771500
 C                  4.38693500    1.14905600    4.01479200
 H                  4.39624700    1.12470300    5.10762800
 H                  5.09914400    0.42364900    3.61177800
 H                  4.71108200    2.14742000    3.69406600
 P                  1.99198200   -2.17058600    1.49475000
 P                 -0.11272800   -0.40710800   -0.78311700
 C                  3.57022700   -2.36242900    0.58089200
 C                  1.03521000   -0.15887300   -2.20479400
 C                  3.51840400   -2.16007000   -0.80119800
 C                  4.83093500   -2.56551300    1.15602500
 C                  2.16721000   -0.97729100   -2.28164900
 C                  0.91422300    0.85517600   -3.16486300
 C                  4.63507800   -2.08049800   -1.63263900
 O                  2.25688600   -1.97898800   -1.33391700
 C                  5.97221200   -2.53508100    0.35151400
 H                  4.92816700   -2.72703300    2.22479700
 C                  3.19995100   -0.81894900   -3.20700300
 C                  1.91084200    1.02832300   -4.12755500
 H                  0.05733600    1.52048100   -3.15574200
 C                  5.87908800   -2.27790800   -1.02013300
 C                  4.38992900   -1.79411200   -3.12514500
 H                  6.94868500   -2.69278700    0.80033100
 C                  3.04560100    0.21251400   -4.14134400
 H                  1.81047700    1.81836300   -4.86608900
 H                  6.78903400   -2.23036700   -1.60922300
 C                  5.64228200   -1.22473500   -3.81006400
 C                  3.99403500   -3.12228800   -3.82986400
 H                  3.81220800    0.38910600   -4.88859600
 H                  6.46901800   -1.94048200   -3.76199100
 H                  5.45173100   -1.03820700   -4.87157800
 H                  5.96960100   -0.28671700   -3.34879500
 H                  4.81211200   -3.84857100   -3.76013400
 H                  3.10328200   -3.56991400   -3.37797400
 H                  3.78261800   -2.94128400   -4.89003800
 C                  0.97234800   -3.63362400    1.05999200
 H                 -0.05111900   -3.46381400    1.40750400
 H                  0.98866300   -3.82369700   -0.01287800
 H                  1.40050300   -4.50121800    1.57555200
 C                  2.37520800   -2.45198400    3.26179800
 H                  2.72126900   -3.48344200    3.39359200
 H                  3.13290400   -1.75831200    3.62327800
 H                  1.44240600   -2.30222800    3.81089700
 C                 -0.96708100   -2.00590500   -1.10985100
 H                 -0.25680300   -2.78259800   -1.39411700
 H                 -1.50925500   -2.30988400   -0.20810900
 H                 -1.67383200   -1.85508600   -1.93278200
 C                 -1.46961300    0.78391700   -1.07930600
 H                 -2.24980100    0.60179400   -0.33568300
 H                 -1.11929800    1.81340000   -1.01324300
 H                 -1.89651300    0.60746900   -2.07121500
 C                 -7.74603200   -0.43240200   -1.79294400
 C                 -6.43898700   -0.49581500   -1.29975900
 C                 -6.16339700   -1.24417700   -0.13619800
 C                 -7.21438200   -1.92643300    0.48834800
 C                 -8.51919600   -1.84383900    0.00331300
 C                 -8.78692000   -1.09128000   -1.13878000
 H                 -7.94873100    0.12660600   -2.69921000
 H                 -6.99328500   -2.51981400    1.36892300
 H                 -9.32062000   -2.37049000    0.51413900
 H                 -9.79764300   -1.02421600   -1.53100400
 C                 -4.79616100   -1.29798100    0.50789000
 O                 -4.09765000   -0.29001400    0.58869900
 O                 -4.49876500   -2.47885900    0.98582400
 H                 -3.49638200   -2.49486100    1.44115400
 C                 -5.35597600    0.21555700   -2.07955200
 F                 -4.24892200   -0.55050100   -2.23604300
 F                 -4.96602800    1.38141000   -1.51978200
 F                 -5.77473400    0.52738700   -3.33343100
 
 25   
2  SCF Done:  E(RM06) =  -539.464805222
 C                  0.08815700    0.47187600    0.00012200
 C                  0.78704700    1.65153000    0.00020900
 C                  2.17545500    1.31085000    0.00027400
 C                  2.24634100   -0.05409100   -0.00001600
 O                  0.98069400   -0.57304400   -0.00027600
 H                  0.36644900    2.64761200    0.00033500
 H                  3.01177700    1.99588600    0.00044800
 C                 -1.33160300    0.13993900    0.00006000
 C                 -1.76359700   -1.19943800   -0.00008000
 C                 -2.30441300    1.15829400    0.00009500
 C                 -3.12319600   -1.50643000   -0.00015400
 H                 -1.02731600   -1.99634300   -0.00012600
 C                 -3.66087600    0.84517700    0.00001800
 H                 -1.99485900    2.19966200    0.00018200
 C                 -4.07965800   -0.48876600   -0.00010300
 H                 -3.43580500   -2.54756400   -0.00025600
 H                 -4.39499700    1.64685100    0.00005300
 H                 -5.13900200   -0.73064100   -0.00016300
 C                  3.36773600   -1.04146900   -0.00019700
 C                  4.75015000   -0.38335100    0.00010200
 H                  3.26916500   -1.69813500   -0.87659600
 H                  3.26901700   -1.69862300    0.87581900
 H                  5.53436700   -1.14767900   -0.00003800
 H                  4.89327500    0.24454200   -0.88665700
 H                  4.89312000    0.24405900    0.88722700
 
 65   
Pd(dba)2  SCF Done:  E(RM06) =  -1590.18578721
 Pd                 1.36144200    0.13350700    0.58019700
 H                 -6.81050300    4.15323500    1.70068200
 O                 -0.91815300    0.19060200   -2.34750000
 H                  6.74769700    3.62616600   -0.53809000
 H                 -6.55826800   -3.08024000   -2.52292600
 O                 -0.70270000   -2.01632800    3.08646900
 H                  6.99780400   -2.97026400   -0.45909400
 C                 -3.61626300    3.44394400    0.76103800
 H                 -2.60100400    3.78831700    0.93511600
 C                 -4.67180300    4.07693600    1.40949000
 H                 -4.47020600    4.90304700    2.08628500
 C                 -5.98877200    3.65611900    1.19219800
 C                 -6.24110500    2.59678600    0.31854400
 H                 -7.26052500    2.26299700    0.14467000
 C                 -5.18407400    1.96373500   -0.33296300
 H                 -5.38104300    1.13482700   -1.00827400
 C                 -3.85253200    2.37121100   -0.12252000
 C                 -2.78763100    1.66192100   -0.83086100
 H                 -3.11792400    0.91221600   -1.54743000
 C                 -1.45415600    1.81663300   -0.69563400
 H                 -1.04411000    2.53433000    0.00702500
 C                 -0.51541600    1.00705000   -1.50909600
 C                  0.95298300    1.18208300   -1.33953500
 H                  1.51761000    0.67382200   -2.11750600
 C                  1.59357900    2.07570100   -0.48099500
 H                  0.97993000    2.73618400    0.13050000
 C                  3.97556000    1.80781800   -1.32283100
 H                  3.68395200    0.96185900   -1.93772800
 C                  5.30319400    2.22625300   -1.32615900
 H                  6.02614200    1.70696800   -1.94963700
 C                  5.71008400    3.30379300   -0.53225000
 C                  4.77336600    3.96041400    0.26813700
 H                  5.07653400    4.79958900    0.88865000
 C                  3.44330500    3.54324900    0.27166700
 H                  2.71714200    4.06248900    0.89339300
 C                  3.01728300    2.46228200   -0.52353100
 C                 -4.86194200   -3.11976900    0.42607800
 H                 -4.98962400   -3.40530000    1.46754100
 C                 -5.90649900   -3.30668000   -0.47788600
 H                 -6.84511000   -3.73649700   -0.13810900
 C                 -5.74558100   -2.93878800   -1.81525000
 C                 -4.53440100   -2.37964800   -2.23885900
 H                 -4.40652100   -2.08146900   -3.27624500
 C                 -3.48801000   -2.19587800   -1.33853300
 H                 -2.56729300   -1.73282900   -1.68202800
 C                 -3.63225900   -2.57167500    0.01358100
 C                 -2.56785800   -2.41403600    1.00582400
 H                 -2.85685400   -2.57183300    2.04422500
 C                 -1.27258400   -2.11394600    0.78004700
 H                 -0.90285700   -1.96001800   -0.22820800
 C                 -0.32239800   -1.97920700    1.91309100
 C                  1.12995900   -1.80320900    1.63839600
 H                  1.71601400   -1.73499800    2.55364800
 C                  1.76683900   -2.06963300    0.42509500
 H                  1.15755100   -2.38037200   -0.42080000
 C                  3.65461500   -2.71555400   -1.04102500
 H                  2.92583600   -2.85343300   -1.83658900
 C                  5.00522600   -2.95502400   -1.28914800
 H                  5.32293600   -3.27897400   -2.27669800
 C                  5.94423500   -2.78300700   -0.27027300
 C                  5.51940000   -2.37225100    0.99794300
 H                  6.24358500   -2.24050600    1.79746000
 C                  4.17116200   -2.13221000    1.24668600
 H                  3.86237200   -1.81459900    2.23812400
 C                  3.21203300   -2.29711700    0.22807500
 
32   
dba  SCF Done:  E(RM06) =  -731.084371824
 H                  6.69999500   -2.13642900   -0.00008100
 O                  0.31230000    2.94421100    0.00012400
 H                 -7.10981900   -1.34137900   -0.00016400
 C                  3.40310100   -1.28709800    0.00028100
 H                  2.42288700   -1.75446700    0.00053400
 C                  4.54056400   -2.08798300    0.00025100
 H                  4.43718200   -3.16984100    0.00047200
 C                  5.81400700   -1.50719000   -0.00005600
 C                  5.93974400   -0.11687900   -0.00033000
 H                  6.92439700    0.34273000   -0.00056600
 C                  4.79993700    0.68538600   -0.00029600
 H                  4.89931700    1.76810100   -0.00050700
 C                  3.51096400    0.11844400    0.00000400
 C                  2.35511300    1.01496100    0.00001900
 H                  2.58339700    2.08002100   -0.00008500
 C                  1.04723500    0.68644400    0.00013000
 H                  0.73137600   -0.35152000    0.00021200
 C                  0.00937600    1.74680000    0.00011000
 C                 -1.42480800    1.38182400    0.00005400
 H                 -2.07252600    2.25538300    0.00001600
 C                 -1.94708700    0.13716700    0.00006300
 H                 -1.27473900   -0.71845900    0.00010800
 C                 -4.40719200    0.72966000    0.00001900
 H                 -4.17107800    1.78941000    0.00008500
 C                 -5.73899400    0.32782400   -0.00004200
 H                 -6.52607500    1.07713200   -0.00002400
 C                 -6.06806200   -1.03241900   -0.00011700
 C                 -5.05157800   -1.98912800   -0.00013400
 H                 -5.29695700   -3.04770900   -0.00019200
 C                 -3.71707800   -1.58683200   -0.00007600
 H                 -2.92830000   -2.33556400   -0.00009200
 C                 -3.36814900   -0.22282900    0.00000300
 
 46   
Xantphos  SCF Done:  E(RM06) =  -1496.01659986
P                 -2.14862500   -2.16549900   -0.27459100
 P                  2.07530600   -2.24319100   -0.37692800
 C                 -2.29673700   -0.31662000   -0.32690800
 C                  2.30877400   -0.40423600   -0.30065600
 C                 -1.16549300    0.47253800   -0.04674900
 C                 -3.47156600    0.35906600   -0.68597700
 C                  1.20843500    0.42793300   -0.02043400
 C                  3.52186200    0.22852100   -0.60853200
 C                 -1.18714800    1.87362700   -0.05666300
 O                  0.00559900   -0.20085100    0.26495300
 C                 -3.51086700    1.75144600   -0.75718900
 H                 -4.36749100   -0.20474400   -0.92382200
 C                  1.28729700    1.82680100   -0.01177300
 C                  3.62483700    1.61904100   -0.64025800
 H                  4.39823000   -0.36751700   -0.83947400
 C                 -2.38052500    2.50019600   -0.43528300
 C                  0.05653700    2.62508800    0.43061400
 H                 -4.42886900    2.25448700   -1.04908700
 C                  2.51710600    2.40928500   -0.34132900
 H                  4.57305600    2.08739900   -0.89028200
 H                 -2.43506400    3.58271100   -0.47267600
 C                  0.09280200    4.07636300   -0.07863000
 C                  0.02736700    2.65464900    1.98608900
 H                  2.61720000    3.48902100   -0.35850500
 H                 -0.77950900    4.63404400    0.27566200
 H                  0.97119900    4.60241300    0.30754400
 H                  0.11369600    4.12703400   -1.17284900
 H                 -0.86016000    3.19187000    2.34123200
 H                  0.00217900    1.64367400    2.40554400
 H                  0.91859800    3.16147900    2.37498100
 C                 -2.21069900   -2.44110000    1.57405500
 H                 -2.20911300   -3.51941800    1.77275500
 H                 -1.32314600   -2.01104000    2.04716600
 H                 -3.10155500   -1.99736200    2.03420200
 C                 -3.88220900   -2.70392000   -0.69127600
 H                 -3.92314400   -3.79161400   -0.55832300
 H                 -4.65910100   -2.25303500   -0.06215000
 H                 -4.10521800   -2.49669600   -1.74355600
 C                  1.90120800   -2.64827800    1.43847600
 H                  0.96483200   -2.23376600    1.82067100
 H                  1.85916200   -3.73784200    1.55335600
 H                  2.73189500   -2.26028700    2.03984400
 C                  3.82243800   -2.84027200   -0.62485100
 H                  4.54028800   -2.44494700    0.10384700
 H                  3.80593200   -3.93278800   -0.53248000
 H                  4.17058500   -2.60667800   -1.63679100

75   
Cat-Pd0(real)  SCF Done:  E(RM06) =  -2390.56658139
P                 -2.16672300   -0.66404100   -0.26396000
 C                 -2.28138200    1.19373400   -0.32623700
 C                 -1.17997100    2.01295400   -0.00111200
 C                 -1.23351800    3.41399700   -0.06136100
 C                 -2.42165800    4.00991100   -0.49393400
 C                 -3.52746500    3.23051300   -0.83069400
 C                 -3.45736900    1.84212800   -0.73836500
 C                 -0.00015400    4.19155900    0.41297500
 C                  1.23332500    3.41405000   -0.06116100
 C                  1.17981900    2.01300500   -0.00095900
 O                 -0.00009300    1.41318500    0.39993100
 C                  2.28129500    1.19383700   -0.32598500
 C                  3.45732200    1.84228900   -0.73790400
 C                  3.52740100    3.23068300   -0.83014100
 C                  2.42151500    4.01002800   -0.49351800
 C                 -0.00014900    5.64461000   -0.08883000
 C                 -0.00028700    4.21467500    1.96900000
 P                  2.16672800   -0.66396800   -0.26388100
 C                  3.61379000   -1.18867500   -1.29962900
 C                  4.89228900   -1.46238500   -0.78941600
 C                  5.91802600   -1.89011600   -1.63682900
 C                  5.68289200   -2.04399000   -3.00419500
 C                  4.41275900   -1.77713900   -3.52252500
 C                  3.38487400   -1.36399600   -2.67518100
 H                  4.44656600    3.70583000   -1.16159700
 H                  2.49245800    5.09008000   -0.56328900
 H                  4.32570700    1.24967100   -1.00500000
 H                 -4.32571200    1.24948000   -1.00553000
 H                 -4.44658400    3.70562200   -1.16233100
 H                 -2.49263100    5.08995700   -0.56376400
 H                  5.09007300   -1.34634300    0.27192100
 H                  6.90148900   -2.10311600   -1.22522800
 H                  6.48167600   -2.37815800   -3.66124800
 H                  4.21856700   -1.90371300   -4.58454300
 H                  2.39043000   -1.18328200   -3.07730700
 H                 -0.87663000    6.18286600    0.28527300
 H                  0.87623600    6.18291400    0.28542700
 H                 -0.00006200    5.70387200   -1.18287900
 H                 -0.88940500    4.73755500    2.34079100
 H                 -0.00033500    3.20376200    2.38785000
 H                  0.88877800    4.73753500    2.34094400
 C                 -3.61400500   -1.18893300   -1.29929800
 C                 -4.89244300   -1.46233300   -0.78875400
 C                 -3.38537500   -1.36470600   -2.67483500
 C                 -5.91838800   -1.89020400   -1.63583400
 H                 -5.09000600   -1.34593600    0.27258500
 C                 -4.41347400   -1.77799300   -3.52185800
 H                 -2.39099000   -1.18423100   -3.07721400
 C                 -5.68353400   -2.04452900   -3.00320300
 H                 -6.90180000   -2.10296000   -1.22398100
 H                 -4.21949800   -1.90492300   -4.58387300
 H                 -6.48249200   -2.37878600   -3.66000000
 C                  2.71738500   -1.06395400    1.45880000
 C                  2.39553800   -2.33572200    1.96210400
 C                  3.42797000   -0.17464600    2.27938700
 C                  2.78929400   -2.71505700    3.24537800
 H                  1.82306300   -3.02323100    1.34413300
 C                  3.81200400   -0.55124800    3.56917700
 H                  3.68125200    0.81666500    1.91595600
 C                  3.49716500   -1.82182000    4.05374800
 H                  2.53285100   -3.70340300    3.61810500
 H                  4.35703700    0.15147600    4.19451200
 H                  3.79495700   -2.11240200    5.05792500
 C                 -2.71701500   -1.06385600    1.45888700
 C                 -3.42754300   -0.17450100    2.27946200
 C                 -2.39495600   -2.33552300    1.96231900
 C                 -3.81130000   -0.55094000    3.56938500
 H                 -3.68100400    0.81672000    1.91590800
 C                 -2.78843100   -2.71469300    3.24572500
 H                 -1.82254400   -3.02308400    1.34434800
 C                 -3.49623700   -1.82139900    4.05409500
 H                 -4.35628700    0.15182600    4.19471500
 H                 -2.53181800   -3.70295600    3.61855900
 H                 -3.79382600   -2.11185900    5.05836700
 Pd                 0.00002400   -1.32022800   -0.69703200
 
89   
Cat-PdII(real)  SCF Done:  E(RM06) =  -2847.47001329
 P                 -1.91449400    0.10946900   -0.05557700
 P                  1.92080800   -0.15688400    0.20258400
 C                 -1.98796800    1.76532400   -0.87506700
 C                  2.38811600    1.55117400   -0.33437200
 C                 -0.90484900    2.63444300   -0.72507100
 C                 -3.07655100    2.22237700   -1.63324000
 C                  1.39576000    2.53121900   -0.41249000
 C                  3.68594400    1.92164000   -0.72187700
 C                 -0.83778700    3.91176300   -1.29058200
 O                  0.14504100    2.16714000    0.03524500
 C                 -3.04176700    3.48644000   -2.22183100
 H                 -3.94416000    1.58938800   -1.77504600
 C                  1.60170600    3.81573700   -0.92675900
 C                  3.93659300    3.20466600   -1.20679700
 H                  4.49558900    1.20441100   -0.66450100
 C                 -1.93415500    4.32084700   -2.05636900
 C                  0.39856500    4.76828300   -0.97869400
 H                 -3.88653900    3.82440400   -2.81501400
 C                  2.90249700    4.13554200   -1.32741100
 H                  4.94407200    3.47618200   -1.50847900
 H                 -1.93424300    5.29891000   -2.52559700
 C                  0.59757500    5.88798500   -2.01290500
 C                  0.21284600    5.41278600    0.42460500
 H                  3.11993100    5.11787800   -1.73343400
 H                 -0.26380200    6.56311100   -2.02335500
 H                  1.46857300    6.49992600   -1.75886400
 H                  0.73754400    5.49086700   -3.02409600
 H                 -0.65917500    6.07716900    0.42578700
 H                  0.06488100    4.65522900    1.20075300
 H                  1.09697600    6.00371800    0.69075300
 Pd                -0.05653000   -1.36920400   -0.45353500
 O                  0.92958700   -2.37523300   -3.04014000
 C                  1.31641600   -3.14509700   -2.15582300
 O                  1.23504700   -2.92676000   -0.87290900
 C                  1.94705500   -4.49202200   -2.49348200
 H                  2.83251500   -4.67650700   -1.87772200
 H                  1.22500000   -5.28968600   -2.27977400
 H                  2.21241900   -4.53010600   -3.55308800
 O                 -1.25504800   -3.43750900    1.38261700
 C                 -1.67669100   -3.61814900    0.23272900
 O                 -1.48942800   -2.82714400   -0.78219600
 C                 -2.50175900   -4.85140600   -0.11860100
 H                 -1.92579200   -5.49677100   -0.79231100
 H                 -2.75294000   -5.40971100    0.78638900
 H                 -3.41712000   -4.56245000   -0.64530900
 C                  3.45678200   -1.07996000   -0.24211400
 C                  4.34099600   -1.57168200    0.72590000
 C                  3.76424400   -1.25512500   -1.60222000
 C                  5.51651100   -2.22421600    0.34100100
 H                  4.12126600   -1.45267400    1.78130000
 C                  4.94082600   -1.89845700   -1.98145600
 H                  3.07193700   -0.91235300   -2.36514500
 C                  5.82136700   -2.38512800   -1.00986600
 H                  6.19138700   -2.60430400    1.10340100
 H                  5.16438700   -2.02882600   -3.03691800
 H                  6.73620400   -2.89108600   -1.30709800
 C                  1.94106300   -0.10019300    2.04262700
 C                  1.36959200   -1.17388600    2.74625400
 C                  2.54962300    0.94424900    2.75493400
 C                  1.42593900   -1.20470400    4.14067900
 H                  0.87308600   -1.97910900    2.21006200
 C                  2.59008500    0.91346100    4.14980400
 H                  2.99661800    1.77974300    2.22514400
 C                  2.03316700   -0.16243600    4.84422600
 H                  0.98466300   -2.04198900    4.67426600
 H                  3.06037900    1.72961500    4.69200600
 H                  2.06892500   -0.18617000    5.93027900
 C                 -2.26423900    0.47229900    1.71627400
 C                 -2.15542000   -0.57817900    2.64298500
 C                 -2.67120800    1.74094900    2.15727000
 C                 -2.46240700   -0.35650500    3.98668000
 H                 -1.83928400   -1.56552800    2.31252500
 C                 -2.96386200    1.95667700    3.50510100
 H                 -2.76702100    2.56247100    1.45490600
 C                 -2.86245700    0.90862400    4.42171600
 H                 -2.38033700   -1.17687700    4.69470300
 H                 -3.27469200    2.94447400    3.83532100
 H                 -3.09351100    1.07786400    5.47027800
 C                 -3.46330900   -0.66032800   -0.69472200
 C                 -3.47890300   -1.12317100   -2.02185800
 C                 -4.62688100   -0.76012200    0.07850100
 C                 -4.64475800   -1.65710000   -2.56705300
 H                 -2.57758800   -1.07332500   -2.62493100
 C                 -5.79068700   -1.30985500   -0.46800500
 H                 -4.63370100   -0.41230900    1.10605300
 C                 -5.80319800   -1.75521100   -1.78963100
 H                 -4.64375800   -2.01036400   -3.59463200
 H                 -6.68597600   -1.38511100    0.14352100
 H                 -6.70908500   -2.18073800   -2.21351200
 
118   
TS1a*  SCF Done:  E(RM06) =  -3687.69306183
C                  1.42373700    0.89064500   -0.18262400
 C                  1.38494600   -0.35564100    0.13343900
 C                  2.21955300   -1.47801400    0.50956600
 C                  3.48460900   -1.63688700   -0.09422300
 C                  1.81227800   -2.40294600    1.48965100
 C                  4.31782400   -2.68481400    0.28905900
 H                  3.81060700   -0.93395800   -0.85439700
 C                  2.65238400   -3.44606600    1.87004400
 H                  0.83888700   -2.28874000    1.95529600
 C                  3.90696400   -3.59070100    1.27084200
 H                  5.29370300   -2.78709100   -0.17733500
 H                  2.32819000   -4.14778500    2.63396700
 H                  4.56154900   -4.40572200    1.56869600
 Pd                -0.63377900    0.12931200   -0.02774300
 P                 -2.30646600    1.92036300    0.51121800
 P                 -1.78828500   -1.98202300   -0.22321000
 C                 -4.03002700    2.09947400   -0.15217400
 C                 -3.24165900   -2.13941100   -1.36725100
 C                 -4.73667200    0.95788900   -0.55256100
 C                 -4.64455700    3.34333100   -0.37086300
 C                 -4.30642000   -1.23993700   -1.22764600
 C                 -3.36095000   -3.12394100   -2.35882000
 C                 -5.96411200    1.00370300   -1.22652800
 O                 -4.16194000   -0.26152600   -0.26616000
 C                 -5.88193100    3.42268300   -1.00665400
 H                 -4.14206700    4.25398900   -0.06444500
 C                 -5.47818700   -1.29583900   -1.99041900
 C                 -4.49883200   -3.18463100   -3.16419900
 H                 -2.56181600   -3.84104900   -2.50732900
 C                 -6.52480200    2.26468600   -1.44927400
 C                 -6.61318000   -0.32672800   -1.63033600
 H                 -6.34158500    4.39279500   -1.17296500
 C                 -5.54887800   -2.28422200   -2.97823200
 H                 -4.57173900   -3.94675900   -3.93489200
 H                 -7.47462100    2.35178800   -1.96627000
 C                 -7.37352200   -0.90157300   -0.40087200
 C                 -7.61118000   -0.15085600   -2.78656700
 H                 -6.43047000   -2.36322600   -3.60535800
 H                 -8.17348100   -0.21731400   -0.09462700
 H                 -7.82337600   -1.86970600   -0.65023200
 H                 -6.70527600   -1.04776200    0.45371000
 H                 -8.42457000    0.52180400   -2.49799500
 H                 -7.13108900    0.25375700   -3.68429400
 H                 -8.07672500   -1.10679100   -3.04551800
 C                  1.70912900    2.15826300   -0.61060200
 C                  2.72587700    2.50530900   -1.65630100
 O                  3.55915200    2.93643000   -0.61447700
 H                  1.23936900    3.00974300   -0.12900200
 C                  9.36983800   -0.38747400    0.21478800
 C                  8.04987500    0.07865300    0.21692000
 C                  7.39532700    0.33366600   -1.00636600
 C                  8.08608800    0.08167600   -2.19869000
 C                  9.40575000   -0.36536400   -2.19540700
 C                 10.05295900   -0.59679300   -0.98232900
 H                  9.86153500   -0.59669200    1.15784800
 H                  7.56155900    0.24906400   -3.13348100
 H                  9.92288700   -0.53673200   -3.13577300
 H                 11.07992300   -0.95068300   -0.96240500
 C                  5.98231700    0.86904900   -1.15397400
 O                  5.27724700    0.44799700   -2.07922500
 O                  5.65939200    1.78153600   -0.29570900
 H                  4.59889000    2.24900600   -0.46852500
 C                  7.37235100    0.25436700    1.55907700
 F                  6.11261400   -0.22975100    1.56919200
 F                  7.32540400    1.53888100    1.96477100
 F                  8.04199900   -0.42066000    2.53450900
 C                  2.37282400    3.59993700   -2.65651500
 C                  1.44780800    3.11861100   -3.77809100
 H                  3.31952400    3.96241100   -3.07884000
 H                  1.92484800    4.44431700   -2.11744000
 H                  1.21351900    3.93165600   -4.47549100
 H                  1.91304400    2.31051300   -4.35616400
 H                  0.49923900    2.73535100   -3.38181400
 H                  3.11743200    1.61643600   -2.16723800
 C                 -2.49036600   -2.63102800    1.35984000
 C                 -3.47778400   -3.63033500    1.39455200
 C                 -2.02519200   -2.09778400    2.57054300
 C                 -3.97202200   -4.09436300    2.61443200
 H                 -3.86546000   -4.04539600    0.46892700
 C                 -2.52007100   -2.56310300    3.79075500
 H                 -1.28785000   -1.30078500    2.55509900
 C                 -3.49238600   -3.56370300    3.81484600
 H                 -4.73513600   -4.86830200    2.62622900
 H                 -2.15375100   -2.13163000    4.71811600
 H                 -3.88227100   -3.92335200    4.76342000
 C                 -0.70138200   -3.33617300   -0.85925600
 C                 -0.66489500   -4.62638900   -0.31170700
 C                  0.11606100   -3.04572600   -1.96471100
 C                  0.16780800   -5.60481800   -0.86127300
 H                 -1.28003800   -4.87432800    0.54692200
 C                  0.93639800   -4.02710700   -2.51974500
 H                  0.11676400   -2.04428800   -2.38773600
 C                  0.96601900   -5.30999300   -1.96679400
 H                  0.19111400   -6.59805300   -0.42039600
 H                  1.56274000   -3.78469400   -3.37388700
 H                  1.61442100   -6.07178700   -2.39129300
 C                 -2.53217300    1.84780000    2.34511200
 C                 -1.39342600    1.63835600    3.14403500
 C                 -3.78071800    1.97828000    2.96931800
 C                 -1.50207500    1.57655500    4.53373100
 H                 -0.41806400    1.52609600    2.67721100
 C                 -3.88916900    1.90012700    4.36016900
 H                 -4.67309800    2.14180500    2.37355000
 C                 -2.75251000    1.70268800    5.14524700
 H                 -0.61026600    1.42491400    5.13607300
 H                 -4.86523300    1.99851600    4.82807600
 H                 -2.83890400    1.64737700    6.22718100
 C                 -1.66817400    3.63782500    0.22151700
 C                 -1.42029200    4.55987300    1.24797000
 C                 -1.41979100    4.02303300   -1.10793500
 C                 -0.93187800    5.83678000    0.95137500
 H                 -1.60707900    4.29043500    2.28213000
 C                 -0.95294200    5.30309400   -1.40305400
 H                 -1.59868200    3.31938100   -1.91727000
 C                 -0.70189600    6.21362000   -0.37133300
 H                 -0.73763200    6.53634000    1.76005400
 H                 -0.77723900    5.58700200   -2.43712100
 H                 -0.32613500    7.20724500   -0.59959400
 
132   
TS2b*  SCF Done:  E(RM06) =  -4144.54327745
 C                  2.01521400   -0.59518100   -0.17527800
 C                  2.69819300    0.43310700   -0.23275800
 C                  3.56387800    1.53301200   -0.18931100
 C                  4.39718600    1.68191500    0.94956300
 C                  3.65880900    2.45059700   -1.26407500
 C                  5.31097700    2.72566500    0.99772200
 H                  4.33804900    0.94377700    1.74195800
 C                  4.56838900    3.49607700   -1.18942900
 H                  2.98985200    2.34097800   -2.10994000
 C                  5.39476100    3.63188600   -0.06669600
 H                  5.96553300    2.83119900    1.85753500
 H                  4.64027500    4.20812900   -2.00610500
 H                  6.11168400    4.44748800   -0.02284400
 C                  1.42102600   -1.81820500   -0.02072400
 C                  1.64821600   -2.64099100    1.23135200
 O                  2.77039100   -3.34664800    0.75158600
 H                  1.09524500   -2.37272700   -0.89263900
 C                  9.11551200   -0.09779200    0.66316500
 C                  7.88956700   -0.53318500    0.14416700
 C                  7.01016200   -1.29026200    0.94641200
 C                  7.39489100   -1.56643100    2.26574800
 C                  8.62412100   -1.14977500    2.77403500
 C                  9.49209500   -0.41354200    1.96776300
 H                  9.77594400    0.49785400    0.04306600
 H                  6.70007400   -2.12296200    2.88572100
 H                  8.90068100   -1.39516100    3.79659800
 H                 10.45158300   -0.07592800    2.35033000
 C                  5.68764400   -1.88729500    0.45478000
 O                  5.63792700   -2.34164900   -0.69469500
 O                  4.75735200   -1.89887200    1.34253600
 H                  3.62887800   -2.76270900    0.92619100
 C                  7.55529800   -0.13603700   -1.27684000
 F                  6.28314400    0.29273600   -1.41965800
 F                  7.76157600   -1.12258100   -2.17162400
 F                  8.34139000    0.90307300   -1.68876700
 C                  0.52361300   -3.59920300    1.60476300
 C                  0.91488500   -4.49960900    2.77984100
 H                  0.28752600   -4.21483200    0.72682500
 H                 -0.36854300   -3.01263900    1.84912500
 H                  0.10830000   -5.20302200    3.01746800
 H                  1.81455700   -5.07676100    2.54483600
 H                  1.11944500   -3.90932400    3.68209000
 H                  1.90444800   -1.98855700    2.07528000
 Pd                -0.65855800   -0.17856700   -0.26447000
 P                 -1.75449400    2.19360200   -0.02375300
 O                 -0.23601800   -0.20804100   -2.26411500
 O                 -1.06525100   -0.51219500    1.69488300
 C                 -2.82915200    2.19169800    1.48857600
 C                  0.43868500    0.75050500   -2.84954300
 C                 -0.28102000    0.02331100    2.59993600
 C                 -3.67014400    1.10839100    1.80245500
 C                 -2.78094100    3.25055800    2.40993600
 O                  0.67267900    1.85858000   -2.36726900
 C                  0.96287300    0.34931900   -4.22148500
 O                  0.66175300    0.77661700    2.36517300
 C                 -0.65019800   -0.36035900    4.02583900
 C                 -4.43854100    1.05178300    2.97453300
 O                 -3.74257900    0.06074900    0.89894500
 C                 -3.52715000    3.21737500    3.58534300
 H                 -2.14351900    4.10352800    2.21092600
 H                  0.27271300   -0.32045400   -4.74198900
 H                  1.15029900    1.24095200   -4.82488400
 H                  1.91245200   -0.18484400   -4.09001500
 H                 -1.32055100   -1.22124200    4.06665900
 H                  0.26351100   -0.57042600    4.58997400
 H                 -1.14388700    0.49531900    4.50137300
 C                 -4.34526500    2.12419500    3.86674800
 C                 -5.36214400   -0.15626200    3.17651000
 C                 -3.89862800   -1.20292100    1.43016700
 H                 -3.46991000    4.04701300    4.28404700
 H                 -4.91744100    2.11400400    4.78791300
 C                 -4.63040700   -1.37770500    2.61025600
 C                 -5.75489500   -0.34878800    4.65023500
 C                 -6.66027400    0.06799900    2.34875300
 C                 -3.29571000   -2.27040800    0.74071800
 C                 -4.67274600   -2.66361900    3.15904300
 H                 -6.30446800    0.52127300    5.02179400
 H                 -6.42380800   -1.20780700    4.76226600
 H                 -4.88101200   -0.50502700    5.29202100
 H                 -7.19125600    0.95623300    2.71032900
 H                 -6.44229500    0.21289000    1.28590600
 H                 -7.32800800   -0.79626700    2.44510000
 P                 -2.40378200   -1.87953400   -0.80428000
 C                 -3.34764900   -3.54069000    1.33397700
 C                 -4.02334200   -3.73151500    2.53774100
 H                 -5.21198300   -2.83991100    4.08333300
 H                 -2.85082700   -4.38038300    0.86361700
 H                 -4.05384100   -4.71963200    2.98710100
 C                 -2.90394500    2.68587800   -1.38636000
 C                 -2.35917000    2.99046800   -2.64707600
 C                 -4.28823800    2.81133100   -1.19843700
 C                 -3.18319700    3.42498800   -3.68509600
 H                 -1.28882300    2.90782700   -2.80512300
 C                 -5.10989300    3.23698400   -2.24484000
 H                 -4.73333100    2.59520800   -0.23341300
 C                 -4.56107700    3.54875200   -3.48883300
 H                 -2.74463700    3.67055700   -4.64900500
 H                 -6.17989700    3.33211200   -2.07958700
 H                 -5.20096000    3.88858700   -4.29903600
 C                 -0.72723400    3.71200000    0.20639800
 C                 -1.14466500    4.97312700   -0.25108100
 C                  0.49102100    3.60201500    0.89361200
 C                 -0.35529800    6.10177800   -0.02401700
 H                 -2.08410800    5.08124200   -0.78234600
 C                  1.27165700    4.73633000    1.12471400
 H                  0.81565000    2.63324700    1.25899800
 C                  0.85411300    5.98631800    0.66430400
 H                 -0.68929200    7.07105100   -0.38532700
 H                  2.21308100    4.63646800    1.65783100
 H                  1.46767700    6.86637400    0.83943800
 C                 -3.71284000   -1.25531200   -1.95194400
 C                 -3.32763000   -0.64044900   -3.15249200
 C                 -5.07362800   -1.50737900   -1.71581800
 C                 -4.28844500   -0.29358600   -4.10280600
 H                 -2.27965300   -0.43236500   -3.33620600
 C                 -6.02982800   -1.15214100   -2.66832800
 H                 -5.39374500   -1.98828500   -0.79757900
 C                 -5.64019800   -0.54847700   -3.86484900
 H                 -3.97757000    0.18347400   -5.02787600
 H                 -7.07993000   -1.35430800   -2.47385900
 H                 -6.38604200   -0.27703600   -4.60709100
 C                 -1.96316800   -3.45950200   -1.65288600
 C                 -2.84008400   -4.55814800   -1.69987000
 C                 -0.77330400   -3.50941600   -2.39557200
 C                 -2.49776900   -5.70172500   -2.42111200
 H                 -3.79612200   -4.52257100   -1.18838200
 C                 -0.43812100   -4.65457800   -3.12204000
 H                 -0.13340900   -2.63542100   -2.44678000
 C                 -1.29147600   -5.75763900   -3.12391100
 H                 -3.18060300   -6.54687800   -2.44010900
 H                  0.48992700   -4.67789600   -3.68612300
 H                 -1.02735400   -6.65113300   -3.68277200
 
118   
TS7a*  SCF Done:  E(RM06) =  -3687.73520318
C                 -1.29823800   -0.52145000   -1.99968300
 C                 -1.52282600    0.76593000   -1.75697900
 C                 -1.81276800   -1.68512100   -2.59383300
 C                 -1.94188700    1.85845200   -2.65698400
 C                 -2.33262400    3.10648300   -2.13771300
 C                 -1.99217300    1.67801900   -4.05462200
 C                 -2.76572300    4.13013600   -2.97981500
 H                 -2.29657000    3.26743300   -1.06480700
 C                 -2.42058500    2.70323000   -4.89470900
 H                 -1.69196500    0.72253300   -4.47617400
 C                 -2.81256300    3.93535800   -4.36188500
 H                 -3.06493700    5.08445800   -2.55355900
 H                 -2.45218000    2.53930800   -5.96940400
 H                 -3.15044500    4.73364400   -5.01782900
 Pd                 0.37065900    0.02603100   -0.90240200
 P                  1.30585200   -2.08748500   -0.08172700
 P                  1.73599900    1.91817600   -0.02488500
 C                  3.10274900   -2.51395900    0.15819000
 C                  3.58995000    1.93148100   -0.12613500
 C                  4.02937600   -1.51758400    0.49382400
 C                  3.60711500   -3.80893900   -0.05063400
 C                  4.29109000    0.79889300    0.30721900
 C                  4.35024500    3.00767800   -0.60682700
 C                  5.41307100   -1.73801000    0.55903900
 O                  3.53162600   -0.26057000    0.75993900
 C                  4.97359000   -4.06724100    0.03099300
 H                  2.92778600   -4.61667600   -0.29845100
 C                  5.68746300    0.70217100    0.31121400
 C                  5.74264100    2.93111700   -0.65239000
 H                  3.85262300    3.90591800   -0.95434000
 C                  5.87021200   -3.03583400    0.31583600
 C                  6.31175900   -0.55281300    0.93509800
 H                  5.34370600   -5.07432700   -0.13954700
 C                  6.40528900    1.79158200   -0.19357000
 H                  6.31541900    3.76982400   -1.03824000
 H                  6.93228400   -3.25336600    0.35400200
 C                  6.29554900   -0.39037900    2.48237400
 C                  7.76556000   -0.76238900    0.48112500
 H                  7.48930800    1.76087500   -0.22410200
 H                  6.70520400   -1.28669200    2.96289600
 H                  6.90453300    0.47105600    2.78083900
 H                  5.28012400   -0.23596600    2.86063300
 H                  8.19965600   -1.64471300    0.96152400
 H                  7.84265600   -0.88761200   -0.60451700
 H                  8.38850400    0.08808000    0.77527200
 C                 -3.13455500   -1.86230700   -2.95782400
 O                 -4.13812000   -1.05346000   -2.65902300
 C                 -3.58138600   -3.05914000   -3.75430300
 C                 -4.48256000   -4.00507900   -2.94112600
 H                 -2.70418100   -3.59581700   -4.12741900
 H                 -4.13966300   -2.68853800   -4.62467800
 H                 -4.82542800   -4.83538100   -3.56873000
 H                 -3.93775200   -4.42517200   -2.08808700
 H                 -5.36106000   -3.47617900   -2.55944000
 H                 -1.14186000   -2.50820900   -2.80849500
 H                 -2.04249200    0.96281900   -0.48063600
 C                 -6.19714500    0.62827900    3.60033800
 C                 -5.49121100    0.23662600    2.45879800
 C                 -4.61263500    1.14323100    1.83252500
 C                 -4.45057200    2.41845600    2.38749600
 C                 -5.17187700    2.81021500    3.51486400
 C                 -6.05037800    1.91370700    4.12134100
 H                 -6.85702500   -0.07979100    4.08843400
 H                 -3.75551500    3.10557500    1.91667400
 H                 -5.04296100    3.81066000    3.91855600
 H                 -6.61273100    2.20454400    5.00396800
 C                 -3.85713200    0.82276900    0.56214300
 O                 -2.61835400    1.21059200    0.57536100
 O                 -4.43960600    0.27510300   -0.38125600
 C                 -5.67534400   -1.17830000    1.95920200
 F                 -4.49547300   -1.75597300    1.61843100
 F                 -6.48939300   -1.26371400    0.89112700
 F                 -6.21872800   -1.97127400    2.91811600
 H                 -3.96075200   -0.42917000   -1.90082300
 C                  0.80732800   -3.52591700   -1.14356900
 C                 -0.00114300   -4.58006200   -0.69843600
 C                  1.25546900   -3.53450400   -2.47685800
 C                 -0.35220200   -5.62070900   -1.56517800
 H                 -0.36124800   -4.59620500    0.32506000
 C                  0.91667900   -4.57914400   -3.33605200
 H                  1.86984700   -2.71610100   -2.84519000
 C                  0.10772100   -5.62652700   -2.88227900
 H                 -0.98214800   -6.42935500   -1.20339400
 H                  1.27765600   -4.57230400   -4.36131400
 H                 -0.16154200   -6.43874700   -3.55235800
 C                  0.55100500   -2.47959700    1.56218400
 C                  1.25344700   -3.10577700    2.60287700
 C                 -0.79391800   -2.12804000    1.77034400
 C                  0.62427700   -3.37502600    3.82075500
 H                  2.29339600   -3.38534400    2.46818000
 C                 -1.42603300   -2.41461000    2.98053500
 H                 -1.34857700   -1.62713200    0.98210000
 C                 -0.71610000   -3.03542100    4.01100200
 H                  1.18469800   -3.85469200    4.61925700
 H                 -2.47071900   -2.14910900    3.11055600
 H                 -1.20483500   -3.25026800    4.95780700
 C                  1.45135900    2.24714800    1.77646100
 C                  0.18500600    1.95621800    2.30863900
 C                  2.43721200    2.77590100    2.62530300
 C                 -0.08940900    2.19653500    3.65637500
 H                 -0.59408500    1.54631500    1.67389900
 C                  2.16220400    3.00691900    3.97485500
 H                  3.42351100    3.00986300    2.23672400
 C                  0.89828200    2.71845400    4.49381200
 H                 -1.07653800    1.96625600    4.04853100
 H                  2.93787500    3.41293100    4.61943100
 H                  0.68645600    2.89670400    5.54504300
 C                  1.34789700    3.53800600   -0.83364200
 C                  1.15030400    4.73202000   -0.12459300
 C                  1.27372900    3.56342700   -2.23622600
 C                  0.89467600    5.92568600   -0.80489800
 H                  1.19909000    4.73580400    0.95968000
 C                  1.03528900    4.75851200   -2.91455200
 H                  1.39788500    2.64138600   -2.79837300
 C                  0.84369600    5.94351700   -2.19958600
 H                  0.73966200    6.84227200   -0.24113200
 H                  0.97881400    4.75922800   -3.99961000
 H                  0.64689500    6.87326900   -2.72713200
 
132   
TS4b*  SCF Done:  E(RM06) =  -4144.59634113
Pd                -0.84397600    0.41962600   -0.43445500
 O                  2.65512000    0.42817500   -0.28724500
 C                  2.11855300    0.55646100   -1.41089100
 O                  0.85662500    0.48309700   -1.64137100
 C                  2.97459400    0.78080200   -2.64654100
 H                  2.41354400    1.30580100   -3.42313600
 H                  3.87653500    1.33679200   -2.37926600
 H                  3.27925100   -0.19629700   -3.04164800
 O                 -1.29517800    4.17554100   -2.05833700
 C                 -1.77463900    3.15102300   -2.67464800
 O                 -1.75070600    1.96796300   -2.28251700
 C                 -2.45643300    3.49113600   -3.99454800
 H                 -3.43272400    3.94441600   -3.78292200
 H                 -1.86707800    4.22409000   -4.55335500
 H                 -2.60701900    2.59331300   -4.59849400
 C                  0.20038500    4.02521400    0.05573400
 C                  0.85077100    5.33237400    0.20997200
 C                  0.65911700    6.33916500   -0.75289900
 C                  1.67300600    5.61167000    1.32025300
 C                  1.27619800    7.58277500   -0.61200100
 H                  0.02526600    6.13644700   -1.60989000
 C                  2.28425800    6.85481200    1.45774900
 H                  1.82505900    4.84361000    2.07351200
 C                  2.08967000    7.84696800    0.49118900
 H                  1.11878500    8.34764000   -1.36839600
 H                  2.91557000    7.05053000    2.32101400
 H                  2.56840000    8.81683000    0.59943600
 C                  0.26177300    2.91792900    0.67299800
 C                  0.31491000    1.65762800    1.21948000
 C                 -0.16049100    1.37891200    2.60229700
 O                 -0.88614800    2.13107900    3.24986000
 C                  0.39710200    0.11527600    3.24894300
 C                  1.76203900    0.38525800    3.90917400
 H                  0.49924200   -0.67852600    2.50001600
 H                 -0.32083800   -0.21252200    4.00737500
 H                  2.13077400   -0.51930400    4.40588000
 H                  2.51274900    0.69189800    3.17259200
 H                  1.67841300    1.17632000    4.66294400
 H                  1.18273600    1.06334300    0.92228500
 H                 -0.63679500    3.96553400   -0.99896900
 P                 -3.06056500    0.73882700    0.39334800
 P                 -0.79450100   -2.08761700   -1.04573000
 C                 -3.42553400    0.06030200    2.06416600
 C                 -1.16656500   -3.38326200    0.23250800
 C                 -3.24832700   -1.32091000    2.21649400
 C                 -3.86556200    0.78495300    3.17722600
 C                 -2.10792000   -3.12545000    1.23677300
 C                 -0.46582200   -4.59793200    0.31107600
 C                 -3.48672000   -2.01814100    3.40117900
 O                 -2.84486500   -1.98007200    1.08060900
 C                 -4.09025800    0.12675200    4.38796100
 H                 -4.02493500    1.85392800    3.10549200
 C                 -2.31799600   -3.95217900    2.34717300
 C                 -0.67753000   -5.46713300    1.37981100
 H                  0.26301600   -4.85297800   -0.44928700
 C                 -3.90239100   -1.25248400    4.49910000
 C                 -3.38228600   -3.55117800    3.38208200
 H                 -4.41882800    0.69542500    5.25271500
 C                 -1.57540800   -5.13642700    2.39716900
 H                 -0.12581400   -6.40130500    1.43010200
 H                 -4.09785700   -1.73303500    5.45203800
 C                 -3.05566500   -4.11295300    4.77772500
 C                 -4.75271500   -4.12275500    2.91943000
 H                 -1.69992300   -5.81980900    3.23048100
 H                 -3.83305200   -3.83944200    5.49749400
 H                 -3.02160800   -5.20636600    4.76185700
 H                 -2.09449800   -3.74274200    5.15027400
 H                 -5.54349200   -3.83550300    3.62231100
 H                 -5.02757200   -3.74969600    1.92708100
 H                 -4.71306000   -5.21729400    2.87159200
 C                  9.28104700   -1.20959900    0.93978600
 C                  7.98009000   -1.01348500    0.46485700
 C                  7.50115200    0.29713800    0.26000400
 C                  8.35925600    1.37478600    0.50999100
 C                  9.64843600    1.17353000    0.99918800
 C                 10.10909300   -0.12338200    1.22044100
 H                  9.65118300   -2.21899700    1.07778300
 H                  7.99265000    2.37772300    0.31835700
 H                 10.29005600    2.02671200    1.20041600
 H                 11.11378100   -0.29516600    1.59571000
 C                  6.12222300    0.65813100   -0.23382500
 O                  5.95221300    1.56227700   -1.03622300
 O                  5.15825100   -0.05008800    0.33440800
 H                  4.24411700    0.22363000   -0.01322700
 C                  7.15643200   -2.24058900    0.14657600
 F                  6.48112900   -2.11668500   -1.01934400
 F                  6.25089800   -2.53326200    1.10813100
 F                  7.93702700   -3.34234000    0.01958800
 C                  0.91819000   -2.60986100   -1.51763800
 C                  1.23890400   -3.13196300   -2.77938900
 C                  1.92834300   -2.51715400   -0.54611300
 C                  2.54420400   -3.54623300   -3.06139100
 H                  0.47839000   -3.22234300   -3.54668400
 C                  3.22797000   -2.93312100   -0.82827400
 H                  1.70743600   -2.10327600    0.43209100
 C                  3.54072400   -3.44639500   -2.08984600
 H                  2.77655400   -3.94573800   -4.04520000
 H                  3.99946600   -2.83564100   -0.07234400
 H                  4.55888500   -3.75394600   -2.31111800
 C                 -1.78964100   -2.53920000   -2.52696300
 C                 -1.71586500   -1.68584300   -3.64212000
 C                 -2.56410300   -3.70445300   -2.60549200
 C                 -2.38087000   -2.01394000   -4.82349200
 H                 -1.13581800   -0.76825600   -3.58481600
 C                 -3.24546100   -4.01771700   -3.78412600
 H                 -2.63284300   -4.37318500   -1.75329400
 C                 -3.14848400   -3.18006200   -4.89634200
 H                 -2.30447300   -1.35436800   -5.68387700
 H                 -3.84541900   -4.92261900   -3.83251200
 H                 -3.67114800   -3.43198100   -5.81536500
 C                 -4.34756800   -0.04899600   -0.67368500
 C                 -4.21748700    0.00750000   -2.06945800
 C                 -5.50464800   -0.61715200   -0.11594900
 C                 -5.22954400   -0.49913700   -2.88851100
 H                 -3.34367100    0.47843200   -2.50718800
 C                 -6.50748700   -1.12804700   -0.94004000
 H                 -5.63542800   -0.65400800    0.96020900
 C                 -6.37213600   -1.07154300   -2.32874300
 H                 -5.11686300   -0.44957200   -3.96757000
 H                 -7.39711400   -1.56475500   -0.49381200
 H                 -7.15553100   -1.46733900   -2.96978000
 C                 -3.61198900    2.50368400    0.44829300
 C                 -3.00142700    3.42232100    1.31897800
 C                 -4.65282400    2.95010600   -0.38579800
 C                 -3.43626900    4.74888200    1.36089700
 H                 -2.19325200    3.11467300    1.97374300
 C                 -5.07356800    4.27950800   -0.34397200
 H                 -5.14243200    2.26850300   -1.06989200
 C                 -4.46835600    5.18374100    0.52988400
 H                 -2.95122200    5.44291700    2.04177600
 H                 -5.87998800    4.60391200   -0.99646800
 H                 -4.79739000    6.21906700    0.56056500
 
104  
IN5b'  SCF Done:  E(RM06) =  -3378.10171216
O                  0.98004900    1.58068100   -0.59691800
 C                 -0.17487700    1.96395300   -0.18947100
 O                 -1.05962600    1.19170400    0.24950500
 C                 -0.45766800    3.45246100   -0.31348300
 H                 -0.89467400    3.82574300    0.61831800
 H                  0.44293100    4.01884600   -0.55369600
 H                 -1.19908500    3.60108100   -1.10744600
 C                  4.89347200    3.73291700   -0.08799100
 C                  4.18645900    4.69559400    0.68700200
 C                  2.92238400    4.38606200    1.23423600
 C                  4.73741400    5.97222800    0.92726500
 C                  2.24313800    5.32571200    2.00758300
 H                  2.49024800    3.41032800    1.03458400
 C                  4.04564200    6.90541900    1.69580800
 H                  5.70875800    6.21770000    0.50799100
 C                  2.79914600    6.58680700    2.24224400
 H                  1.27343700    5.07223500    2.42788500
 H                  4.48325400    7.88477900    1.87210400
 H                  2.26456200    7.31590600    2.84524400
 C                  5.49960200    2.90141300   -0.74305100
 C                  6.23530000    1.98990300   -1.53124000
 C                  5.99802100    0.65484700   -1.62061500
 O                  5.03129600   -0.01753800   -0.96136300
 C                  6.82355500   -0.25596300   -2.48879400
 C                  7.65609000   -1.27156300   -1.68808300
 H                  7.48291600    0.35264600   -3.11574800
 H                  6.14603100   -0.79807200   -3.16367300
 H                  8.23247800   -1.91260400   -2.36510700
 H                  8.36092500   -0.76074700   -1.02209200
 H                  7.01698500   -1.91489700   -1.07478800
 H                  7.05983000    2.38652200   -2.11856000
 H                  4.48735900    0.52615700   -0.33974600
 Pd                 1.54094200   -0.41567200   -0.32572800
 P                 -0.00942100   -0.99298200   -2.01453100
 P                  2.44964000   -2.53926900    0.19028500
 C                 -1.55716400   -1.83875100   -1.51604400
 C                  1.36436400   -3.65290500    1.17051300
 C                 -1.43739900   -3.02954500   -0.79773800
 C                 -2.84705700   -1.32708100   -1.71113900
 C                  0.11741700   -3.98817500    0.63882100
 C                  1.66822600   -4.13498200    2.45122700
 C                 -2.50718900   -3.71139900   -0.21719000
 O                 -0.15000800   -3.51037800   -0.62966500
 C                 -3.94659100   -1.99989000   -1.17560400
 H                 -2.99819600   -0.39085600   -2.23666800
 C                 -0.85618600   -4.72718000    1.31409000
 C                  0.73226100   -4.89965100    3.14853000
 H                  2.61772200   -3.89798400    2.91790000
 C                 -3.77954500   -3.16755200   -0.42632900
 C                 -2.19029100   -4.98117300    0.59088000
 H                 -4.94165900   -1.58847800   -1.31048600
 C                 -0.51895000   -5.18193900    2.59354800
 H                  0.97205600   -5.26341500    4.14335200
 H                 -4.65229500   -3.64615500    0.00520800
 C                 -3.31789400   -5.32445200    1.57738800
 C                 -2.00715700   -6.17053900   -0.39310200
 H                 -1.23438900   -5.75797400    3.17101200
 H                 -4.25417700   -5.51492100    1.04329100
 H                 -3.08279700   -6.23818000    2.13232900
 H                 -3.49003100   -4.51735700    2.29735800
 H                 -2.93649700   -6.35334900   -0.94488900
 H                 -1.21348400   -5.97368700   -1.12087100
 H                 -1.74658500   -7.08300800    0.15571700
 C                  0.67730700   -2.04146500   -3.37391500
 H                  0.85704600   -3.06227500   -3.03748900
 H                 -0.03289500   -2.06848900   -4.20753200
 H                  1.61986100   -1.60585600   -3.72157800
 C                 -0.56581600    0.46841900   -2.98175200
 H                  0.31293300    1.05220600   -3.26891600
 H                 -1.08041800    0.12900700   -3.88737600
 H                 -1.24447800    1.10066300   -2.40754000
 C                  3.03429800   -3.59531200   -1.20949300
 H                  2.19743700   -4.00639900   -1.77430100
 H                  3.66325800   -2.99823700   -1.87689900
 H                  3.62588200   -4.42731700   -0.81176700
 C                  3.98659400   -2.43419400    1.19204300
 H                  4.70206300   -1.80170300    0.66214400
 H                  3.77772800   -1.99685600    2.16867600
 H                  4.41186400   -3.43514000    1.32138400
 C                  3.93794200    1.16800300    2.94470700
 H                  4.00977800    0.76757900    3.95935200
 H                  4.91574300    1.13787500    2.45621600
 H                  3.63494400    2.21909100    3.01235500
 C                  2.88840500    0.39298500    2.15740600
 O                  3.05809600    0.42604000    0.85968700
 O                  1.97190100   -0.20264700    2.72465800
 C                 -7.73439300    2.90871400    0.11611200
 C                 -6.46222300    2.32970400    0.16344900
 C                 -5.45509200    2.78895800   -0.71119000
 C                 -5.76908200    3.79703300   -1.63135700
 C                 -7.03415500    4.38018600   -1.66223700
 C                 -8.01893200    3.93813100   -0.78053600
 H                 -8.50979500    2.54228400    0.77868400
 H                 -4.99587400    4.12105600   -2.31976700
 H                 -7.24829800    5.17222600   -2.37417700
 H                 -9.01117200    4.37971900   -0.79532500
 C                 -4.03588600    2.28183600   -0.75792000
 O                 -3.44197800    2.17075500   -1.82555900
 O                 -3.51094500    2.05280100    0.42944900
 H                 -2.54544900    1.71891200    0.34097100
 C                 -6.24438500    1.19374700    1.13969700
 F                 -5.59440900    1.57528800    2.25558400
 F                 -5.54993100    0.17321300    0.58659500
 F                 -7.42758600    0.66781200    1.54977000
 
 104  
TS3b'  SCF Done:  E(RM06) =  -3378.07800520
 O                 -2.59084800    1.88127500   -1.13878800
 C                 -2.88164900    3.07878300   -1.46117300
 O                 -3.16698100    4.03213500   -0.68839100
 C                 -2.85626200    3.37079800   -2.95217200
 H                 -1.84650900    3.70695900   -3.21793100
 H                 -3.07517000    2.47418900   -3.53712200
 H                 -3.55842900    4.17223600   -3.19732500
 C                  0.23872800    4.05777700   -0.13658300
 C                  1.00089200    4.80588700   -1.07822200
 C                  2.33575300    4.44214200   -1.36072700
 C                  0.44090000    5.91941100   -1.74007100
 C                  3.08068500    5.17738500   -2.27976700
 H                  2.77514100    3.58300800   -0.86238300
 C                  1.19672200    6.64557500   -2.65747500
 H                 -0.58635100    6.19898900   -1.52581700
 C                  2.51815200    6.27970500   -2.93032800
 H                  4.10593300    4.88370800   -2.48909400
 H                  0.75300500    7.50100100   -3.16068900
 H                  3.10489300    6.84905700   -3.64657400
 C                 -0.40043700    3.40096400    0.66521100
 C                 -1.01900200    2.61208900    1.66911400
 C                 -2.27415900    2.89292100    2.25523300
 O                 -3.20091500    3.64663600    1.73468900
 C                 -2.58717200    2.45224700    3.66645600
 C                 -2.52244900    3.64235900    4.64235800
 H                 -1.88240900    1.67935500    3.98190300
 H                 -3.59614800    2.02365000    3.68865800
 H                 -2.76655100    3.31207900    5.65821300
 H                 -1.51980900    4.08431600    4.65948600
 H                 -3.23429900    4.42148300    4.35386500
 H                 -0.32223600    2.09318500    2.31575200
 H                 -3.09483900    3.82213800    0.67815000
 Pd                -2.06093000    0.73182800    0.56522300
 P                 -1.16528200   -0.82284800    2.05668700
 P                 -4.21150600   -0.35438900    0.08548000
 C                 -0.46716800   -2.28267800    1.18847900
 C                 -4.14791600   -1.75009400   -1.10829800
 C                 -1.32124300   -3.07898700    0.42208900
 C                  0.89771600   -2.60395300    1.17684200
 C                 -3.28123400   -2.80179300   -0.80017900
 C                 -4.80182900   -1.79790200   -2.34716700
 C                 -0.89951900   -4.14891800   -0.37010700
 O                 -2.66099200   -2.73174600    0.43422200
 C                  1.35561400   -3.67704200    0.41172200
 H                  1.61436700   -1.99824300    1.71689900
 C                 -2.98474200   -3.85945700   -1.66046900
 C                 -4.55559400   -2.85585600   -3.22439100
 H                 -5.48280700   -1.00621600   -2.64168000
 C                  0.47045800   -4.43507400   -0.35918700
 C                 -1.97142900   -4.90820200   -1.17215200
 H                  2.41815800   -3.89789200    0.39602600
 C                 -3.64852400   -3.86643200   -2.89289400
 H                 -5.06176800   -2.88473300   -4.18502100
 H                  0.86080200   -5.24739900   -0.96319600
 C                 -1.36146100   -5.70092300   -2.33867000
 C                 -2.69818800   -5.90104400   -0.22171000
 H                 -3.45856100   -4.65993100   -3.60795300
 H                 -0.65748100   -6.45300200   -1.96864200
 H                 -2.13927700   -6.24310700   -2.88579100
 H                 -0.83288100   -5.05014300   -3.04332600
 H                 -1.98957600   -6.64027200    0.16934700
 H                 -3.15456400   -5.38505900    0.62898200
 H                 -3.49016600   -6.43393700   -0.76074500
 C                 -2.27023600   -1.54340400    3.34995500
 H                 -2.81216500   -0.74652900    3.86807300
 H                 -2.98715300   -2.23561500    2.90909100
 H                 -1.65962100   -2.08967600    4.07748900
 C                  0.24177300   -0.22671800    3.07820700
 H                 -0.10851500    0.49906600    3.81648200
 H                  0.67805800   -1.07305000    3.61956400
 H                  0.98654200    0.22824400    2.42181500
 C                 -5.25678700   -1.00720900    1.46884300
 H                 -4.80775800   -1.89174400    1.92225700
 H                 -5.36844600   -0.23247600    2.23480200
 H                 -6.24850000   -1.27768300    1.08943100
 C                 -5.39220700    0.83426200   -0.68195800
 H                 -5.50541500    1.69184900   -0.01212500
 H                 -5.00673000    1.19483300   -1.63603600
 H                 -6.37260500    0.36836400   -0.83018200
 C                  1.85666000   -0.05190700   -2.00099100
 H                  2.47791600   -0.93654700   -1.81829100
 H                  1.25218300   -0.21524500   -2.89575600
 H                  2.53531500    0.79242100   -2.16089800
 C                  0.97572400    0.21193200   -0.78148300
 O                 -0.26815300    0.10109200   -0.92543300
 O                  1.55895400    0.50948000    0.31366700
 C                  7.89585200   -1.84764200    0.47794900
 C                  6.58665600   -1.41413000    0.24075000
 C                  6.29008800   -0.03504100    0.28194300
 C                  7.32917200    0.86958800    0.52947700
 C                  8.62756500    0.43057900    0.78117800
 C                  8.91055600   -0.93426100    0.76179900
 H                  8.12467300   -2.90587000    0.42704800
 H                  7.09484500    1.92898400    0.52540700
 H                  9.41374400    1.15205100    0.98559500
 H                  9.91892300   -1.29147200    0.95036000
 C                  4.91945200    0.56698700    0.07128700
 O                  4.78156500    1.61671400   -0.54343900
 O                  3.96099100   -0.11951500    0.65339700
 H                  2.99718000    0.25063900    0.43740400
 C                  5.55453000   -2.46590600   -0.10598900
 F                  4.76176200   -2.09342600   -1.13447800
 F                  4.74883500   -2.78934400    0.93325000
 F                  6.14652000   -3.62734000   -0.48744300
 
 104  
IN6b'  SCF Done:  E(RM06) =  -3378.08945539
O                 -1.71352100    0.87841400   -1.43261500
 C                 -2.45418500    1.73303500   -1.93426800
 O                 -3.65954100    1.50442400   -2.40024500
 C                 -2.02014500    3.16815400   -2.05783600
 H                 -2.63833600    3.77959500   -1.39003900
 H                 -0.97435100    3.28228900   -1.77653100
 H                 -2.18734300    3.52614600   -3.07916400
 C                 -4.31195200    1.20033800    0.91340500
 C                 -4.72333800    2.48103000    1.38075100
 C                 -4.50577300    2.85574500    2.72363700
 C                 -5.35644200    3.39583900    0.51216100
 C                 -4.91058200    4.10823300    3.17817800
 H                 -4.01462700    2.15586400    3.39284700
 C                 -5.75708300    4.64601800    0.97771900
 H                 -5.52333800    3.11156300   -0.52246700
 C                 -5.53744300    5.00728900    2.31023700
 H                 -4.73468600    4.38493700    4.21443500
 H                 -6.24353900    5.34103500    0.29815500
 H                 -5.85163800    5.98354100    2.66970900
 C                 -3.94905500    0.10702200    0.51732100
 C                 -3.56988500   -1.19940000    0.09000300
 C                 -4.08445200   -1.69786500   -1.20058600
 O                 -4.37339400   -0.96283300   -2.16691100
 C                 -4.36349700   -3.18462200   -1.35479400
 C                 -5.87079700   -3.46455100   -1.21004000
 H                 -3.80517800   -3.76520800   -0.61681900
 H                 -4.03044600   -3.49236600   -2.35255000
 H                 -6.07534700   -4.53174500   -1.35005300
 H                 -6.23752200   -3.17720600   -0.21756100
 H                 -6.44064900   -2.90501700   -1.95852200
 H                 -3.63441200   -1.92702800    0.89100200
 H                 -3.94438500    0.53969500   -2.22738500
 Pd                -1.47377500   -1.17269900   -0.57984700
 P                 -1.01751700   -3.10674300    0.64798400
 P                  0.35744100   -1.30304800   -2.33299400
 C                  0.53777700   -3.07154800    1.62912600
 C                  2.15820900   -1.19728500   -1.97586400
 C                  1.76857800   -2.98325900    0.97417800
 C                  0.55846000   -3.12667700    3.03065400
 C                  2.64168500   -2.00806500   -0.94775900
 C                  3.06011200   -0.30028500   -2.56420400
 C                  3.00472200   -2.94354400    1.62601800
 O                  1.73292700   -2.89978300   -0.40592100
 C                  1.77267800   -3.09814300    3.71456700
 H                 -0.36691600   -3.15075500    3.59093200
 C                  3.93347300   -1.93635200   -0.42672300
 C                  4.37429500   -0.22730100   -2.09949800
 H                  2.73842800    0.36429100   -3.35812000
 C                  2.98204300   -3.00213100    3.02240200
 C                  4.27166900   -2.85435700    0.75716500
 H                  1.77595300   -3.13139500    4.80017600
 C                  4.80236300   -1.02245200   -1.03332900
 H                  5.06588000    0.47577600   -2.55485400
 H                  3.90966500   -2.96260800    3.58341900
 C                  5.47662300   -2.33233700    1.55540100
 C                  4.60690000   -4.27187600    0.21384200
 H                  5.81885700   -0.91468800   -0.67024200
 H                  5.71543100   -3.00796400    2.38285400
 H                  6.36881400   -2.28792900    0.92247500
 H                  5.28915800   -1.33381200    1.96284400
 H                  4.81984100   -4.95745900    1.04246700
 H                  3.77721900   -4.68785900   -0.36667200
 H                  5.48917300   -4.23208300   -0.43584300
 C                 -0.83867200   -4.64459000   -0.36662200
 H                 -1.70990100   -4.76388600   -1.01753300
 H                  0.05986500   -4.59438900   -0.98091400
 H                 -0.76424400   -5.51540200    0.29463500
 C                 -2.26056000   -3.66447500    1.88827500
 H                 -3.18324700   -3.97645100    1.39197800
 H                 -1.86270000   -4.52963200    2.42864200
 H                 -2.46412500   -2.84775100    2.58180100
 C                  0.21759900   -2.81733800   -3.39605500
 H                  0.53959400   -3.70793900   -2.85302300
 H                 -0.82919800   -2.94810300   -3.69145900
 H                  0.83480600   -2.71659300   -4.29578400
 C                  0.11405900    0.01087100   -3.60737600
 H                 -0.92645000   -0.01901900   -3.94343000
 H                  0.31552700    0.99552800   -3.18080500
 H                  0.76542300   -0.15499600   -4.47261300
 C                 -0.27093800    1.14250000    3.48303800
 H                 -0.73546200    0.93686400    4.45078500
 H                  0.81986900    1.12868400    3.58619900
 H                 -0.55541700    2.14920500    3.15346700
 C                 -0.70361900    0.10641800    2.44370100
 O                 -0.17810800    0.22491900    1.27206900
 O                 -1.51326700   -0.78278900    2.76542200
 C                  4.29452800    5.00216200   -0.60989800
 C                  3.36076500    3.98213800   -0.38553800
 C                  3.49150800    3.15556800    0.75428300
 C                  4.57521600    3.37971000    1.61412600
 C                  5.49359000    4.40224800    1.39097100
 C                  5.35023700    5.22151500    0.27337400
 H                  4.19648600    5.62765300   -1.48895400
 H                  4.67369600    2.72241300    2.47076300
 H                  6.31497400    4.55574300    2.08561700
 H                  6.05621600    6.02421900    0.07984600
 C                  2.57002500    2.02259300    1.17295900
 O                  2.98845400    1.14038900    1.91627100
 O                  1.34350900    2.12691900    0.72793300
 H                  0.72684200    1.29390400    1.01853900
 C                  2.25948600    3.83420600   -1.41588000
 F                  1.06648700    4.28957200   -0.97497700
 F                  2.08803800    2.56086900   -1.83325200
 F                  2.53558000    4.55278600   -2.53838100
 
 104  
IN5b''  SCF Done:  E(RM06) =  -3378.08288836
P                  2.42125700   -2.29929000    0.26287800
 P                 -0.58254600   -1.18651800    3.48049700
 C                  1.15430500   -3.25581200   -0.65020100
 C                 -2.00157400   -2.06148200    2.66821400
 C                 -0.19677500   -3.33178800   -0.23495000
 C                  1.52052200   -3.88765400   -1.84621400
 C                 -1.80098400   -2.74350500    1.44741500
 C                 -3.27573200   -2.12644700    3.24197000
 C                 -1.14910300   -4.04674200   -0.97452000
 O                 -0.51573000   -2.67495200    0.92612400
 C                  0.58567300   -4.59018800   -2.60168500
 H                  2.54381400   -3.83355800   -2.19760800
 C                 -2.82240900   -3.44427800    0.80029000
 C                 -4.31348200   -2.82584200    2.62476400
 H                 -3.46916000   -1.62139800    4.18200000
 C                 -0.72968600   -4.66474500   -2.15983700
 C                 -2.60825100   -4.16574700   -0.53088400
 H                  0.88397300   -5.07604800   -3.52583900
 C                 -4.08348000   -3.46888900    1.41566700
 H                 -5.29752800   -2.86085800    3.08410300
 H                 -1.45544400   -5.21381700   -2.75129100
 C                 -3.52661500   -3.53435700   -1.61016300
 C                 -2.96472000   -5.66665800   -0.36292500
 H                 -4.89705500   -4.00314400    0.93419000
 H                 -3.41346800   -4.04876300   -2.57102300
 H                 -4.57898500   -3.61317100   -1.31613200
 H                 -3.29400100   -2.47547800   -1.76308700
 H                 -2.83134800   -6.21281800   -1.30278900
 H                 -2.33190500   -6.13783700    0.39705500
 H                 -4.00914800   -5.79096000   -0.05879300
 C                  2.47724500   -2.92338600    1.98639800
 H                  3.36968000   -2.51046300    2.46476400
 H                  1.60137900   -2.60077000    2.55313300
 H                  2.53753400   -4.01749900    1.98162000
 C                  4.04098600   -2.87236100   -0.40475900
 H                  4.82007800   -2.39276500    0.19669400
 H                  4.15103500   -3.96006000   -0.33185200
 H                  4.17982400   -2.55223300   -1.44030100
 C                 -1.36131200   -0.50699500    5.02701800
 H                 -1.61150900   -1.31378800    5.72447500
 H                 -0.60693400    0.12367300    5.51223300
 H                 -2.25191500    0.10653500    4.84700100
 C                 -0.50865800    0.37069400    2.46417600
 H                 -1.47185300    0.89349700    2.43767000
 H                  0.24909600    1.03177700    2.89627800
 H                 -0.21001500    0.13811200    1.43863200
 Pd                 2.43534300    0.01162100   -0.04600800
 O                 -0.33768900    0.35804500   -1.11513500
 C                  0.39368700   -0.02224000   -2.05318600
 O                  1.64920600   -0.29067400   -1.91635600
 C                 -0.14118200   -0.16515800   -3.46494800
 H                  0.31452500   -1.02320400   -3.96647700
 H                 -1.22894200   -0.26176200   -3.45085800
 H                  0.12307500    0.73491200   -4.03474700
 O                  5.21067200    0.98369700    1.45165900
 C                  4.26704800    0.70186200    2.21022000
 O                  3.11735600    0.21825300    1.87502100
 C                  4.40833900    0.94390600    3.70627300
 H                  5.45576600    1.10745000    3.96917900
 H                  3.82893600    1.83400800    3.97921100
 H                  4.00231800    0.10242000    4.27546600
 C                  2.60968900    2.30307700   -0.30959100
 C                  1.91075600    3.18891200    0.59421200
 C                  0.50888000    3.29578400    0.55516400
 C                  2.63883100    3.98075600    1.50374500
 C                 -0.14781100    4.19475400    1.39413800
 H                 -0.05243500    2.66787600   -0.12825300
 C                  1.97175700    4.86620500    2.34830500
 H                  3.72080600    3.89436300    1.53601700
 C                  0.57933600    4.97943800    2.29297400
 H                 -1.22967600    4.27173200    1.34358900
 H                  2.54172000    5.47492400    3.04553500
 H                  0.06387600    5.67589100    2.94915100
 C                  3.47186100    2.01360200   -1.15782800
 C                  4.33741000    1.72859700   -2.21895600
 C                  5.57813400    1.15062800   -2.09585200
 O                  6.13221700    0.73698900   -0.96796500
 C                  6.45838100    0.91883700   -3.29522500
 C                  7.76686300    1.72488600   -3.23000600
 H                  5.90398900    1.16874300   -4.20498600
 H                  6.69765700   -0.15243700   -3.33867800
 H                  8.38662900    1.51188700   -4.10797200
 H                  7.56412400    2.80177700   -3.21023700
 H                  8.34122000    1.46920900   -2.33446900
 H                  3.98876500    1.95999600   -3.22152100
 H                  5.58029800    0.87340600   -0.13520600
 C                 -6.54374000    3.34493800   -0.76192000
 C                 -5.24171800    2.87303200   -0.95902800
 C                 -5.04475700    1.57742000   -1.48537600
 C                 -6.16600100    0.80930600   -1.82326300
 C                 -7.45925900    1.28120300   -1.61077700
 C                 -7.64845500    2.55260100   -1.07263900
 H                 -6.69354500    4.34531300   -0.37336600
 H                 -5.99980700   -0.17219500   -2.25383200
 H                 -8.31235400    0.66020800   -1.86908600
 H                 -8.65026300    2.93768500   -0.90560700
 C                 -3.71109300    0.92358900   -1.74015700
 O                 -3.55117900    0.14580800   -2.67168100
 O                 -2.78899700    1.22784200   -0.84417500
 H                 -1.89764800    0.80622700   -1.07478000
 C                 -4.10264200    3.81497400   -0.62636700
 F                 -3.14810500    3.83026500   -1.57865200
 F                 -3.50674300    3.51594100    0.55128200
 F                 -4.54182500    5.09351800   -0.50723800
 
  104  
TS3b''  SCF Done:  E(RM06) =  -3378.07389907
P                  2.30031700   -2.42830500    0.08766000
 P                 -0.43804000   -1.14980600    3.44083500
 C                  0.94726700   -3.34236100   -0.74695700
 C                 -1.94358200   -1.97199800    2.73587200
 C                 -0.37815200   -3.35781800   -0.25124100
 C                  1.21257100   -4.00007000   -1.95534800
 C                 -1.84833800   -2.67924600    1.51671500
 C                 -3.18267000   -1.96744400    3.38468400
 C                 -1.40446900   -4.03573400   -0.92303800
 O                 -0.59502300   -2.68038400    0.92223000
 C                  0.20346200   -4.66664800   -2.64595500
 H                  2.21466400   -3.99570400   -2.36699300
 C                 -2.93848700   -3.33819700    0.94138400
 C                 -4.28686500   -2.62519100    2.84122800
 H                 -3.29640100   -1.44072500    4.32579300
 C                 -1.08484500   -4.68075900   -2.12545200
 C                 -2.83742500   -4.08625800   -0.38889600
 H                  0.42392600   -5.17272800   -3.58113700
 C                 -4.15985900   -3.29447300    1.63105900
 H                 -5.24222600   -2.60728800    3.35845300
 H                 -1.86692900   -5.20339000   -2.66728400
 C                 -3.79260700   -3.43132100   -1.42126000
 C                 -3.24693900   -5.56750900   -0.17450500
 H                 -5.02505200   -3.79596600    1.20799000
 H                 -3.76851800   -3.97069300   -2.37469900
 H                 -4.82651100   -3.44957600   -1.05934900
 H                 -3.51704900   -2.38958000   -1.61479200
 H                 -3.19410700   -6.13142900   -1.11183600
 H                 -2.58970800   -6.05529500    0.55361800
 H                 -4.27517800   -5.64129000    0.19441000
 C                  2.44720800   -3.09925300    1.79262800
 H                  3.37342500   -2.71380000    2.22974200
 H                  1.61129100   -2.77015900    2.41330800
 H                  2.48570100   -4.19403700    1.76772800
 C                  3.84896300   -3.05099300   -0.69838600
 H                  4.68657200   -2.61475900   -0.14395900
 H                  3.92511200   -4.14317800   -0.65646500
 H                  3.92768000   -2.71239500   -1.73478700
 C                 -1.08050300   -0.43762200    5.03546700
 H                 -1.31870400   -1.23349000    5.74958300
 H                 -0.26903900    0.15920200    5.46874700
 H                 -1.95344600    0.21462300    4.91467900
 C                 -0.38710600    0.40015000    2.41140300
 H                 -1.33112000    0.95605800    2.45513200
 H                  0.42359300    1.03823300    2.77738500
 H                 -0.17829500    0.14992200    1.36770500
 Pd                 2.38927400   -0.07041500   -0.19123600
 O                 -0.42855600    0.25062500   -1.15367700
 C                  0.28208500   -0.08109900   -2.12480700
 O                  1.54771000   -0.32248400   -2.03713100
 C                 -0.29121100   -0.20154100   -3.52380500
 H                  0.11762300   -1.08018900   -4.03080900
 H                 -1.38109200   -0.25564400   -3.48493600
 H                  0.00045100    0.68290700   -4.10395800
 O                  5.17138200    1.21674000    1.58690400
 C                  4.14984400    0.77542200    2.21100700
 O                  3.17878900    0.12637600    1.73135400
 C                  4.09405600    1.08794600    3.68945800
 H                  5.09990200    1.16628600    4.10839400
 H                  3.59141600    2.05486300    3.81725600
 H                  3.51301100    0.32994800    4.21926100
 C                  2.71231600    2.05828200   -0.50953000
 C                  2.06866400    3.10150800    0.28535400
 C                  0.66751800    3.20622700    0.33455100
 C                  2.84855300    4.02810400    1.00490800
 C                  0.06219900    4.22648500    1.06817400
 H                  0.06331500    2.48523600   -0.20590600
 C                  2.23605400    5.03675700    1.74781900
 H                  3.93113100    3.94598800    0.97815000
 C                  0.84243700    5.14206500    1.77863000
 H                 -1.02144900    4.29604300    1.08358900
 H                  2.84967400    5.74596800    2.29785600
 H                  0.36808200    5.93263400    2.35435200
 C                  3.68636400    1.88985400   -1.29989000
 C                  4.70614600    1.59446200   -2.15996000
 C                  5.90545500    0.98844100   -1.72160600
 O                  6.15959400    0.65179800   -0.51619300
 C                  6.98173400    0.65769800   -2.73577900
 C                  8.32660200    1.31581700   -2.39000700
 H                  6.65569200    0.95490000   -3.73768100
 H                  7.10629900   -0.43398200   -2.74198200
 H                  9.09205900    1.02502900   -3.11787400
 H                  8.24594200    2.40901700   -2.40272500
 H                  8.66225400    1.01052900   -1.39460300
 H                  5.45343600    0.94210100    0.48513600
 H                  4.56608800    1.74386100   -3.22730000
 C                 -6.48173300    3.51385900   -0.60541900
 C                 -5.20820500    2.99037200   -0.85194800
 C                 -5.08326000    1.69202500   -1.39225100
 C                 -6.24611500    0.97337500   -1.69640400
 C                 -7.51057700    1.49625800   -1.43507100
 C                 -7.62833500    2.76968200   -0.88140600
 H                 -6.57621800    4.51687800   -0.20627500
 H                 -6.13607500   -0.01059600   -2.13928400
 H                 -8.39705100    0.91305000   -1.66779900
 H                 -8.60693300    3.19393100   -0.67607600
 C                 -3.78640000    0.98615700   -1.69378000
 O                 -3.68226500    0.22310900   -2.64482100
 O                 -2.83234600    1.22899300   -0.81218300
 H                 -1.96853100    0.76904000   -1.07041600
 C                 -4.01968100    3.88258900   -0.55885400
 F                 -3.09526300    3.85165300   -1.53986500
 F                 -3.40052000    3.56269700    0.60132300
 F                 -4.39938800    5.17945100   -0.43307200
 
 104  
IN6b''  SCF Done:  E(RM06) =  -3378.09850751
 P                 -0.32414600    0.00917800   -1.41830600
 P                 -4.35483000    1.71276200   -0.25000500
 C                  0.48820600    1.61541800   -1.06160800
 C                 -3.75763200    3.46250000   -0.10836300
 C                 -0.22864600    2.78146300   -0.70762700
 C                  1.88415900    1.69092900   -1.13936300
 C                 -2.38145500    3.73741800   -0.26920400
 C                 -4.60978400    4.54471900    0.13350100
 C                  0.41847200    4.00904500   -0.51452300
 O                 -1.58779000    2.64317100   -0.57084600
 C                  2.55051900    2.89215400   -0.91101800
 H                  2.46657400    0.81119900   -1.37649900
 C                 -1.84969500    5.02259200   -0.13018700
 C                 -4.11374500    5.84518800    0.23850100
 H                 -5.67502200    4.37746900    0.24961500
 C                  1.81630700    4.03423800   -0.61742800
 C                 -0.34844100    5.30068500   -0.22065500
 H                  3.63373200    2.92885000   -0.96699500
 C                 -2.74808500    6.07104600    0.12181000
 H                 -4.79047300    6.67422900    0.42632800
 H                  2.34020100    4.97184200   -0.45917500
 C                  0.13794000    5.89578800    1.12659800
 C                 -0.07888000    6.31767900   -1.36096200
 H                 -2.36602600    7.08183300    0.22951000
 H                  1.20842500    6.12474700    1.09365100
 H                 -0.39121100    6.82634300    1.35782800
 H                 -0.03406100    5.19307700    1.94882000
 H                  0.98882200    6.54991100   -1.43657000
 H                 -0.40952500    5.92026400   -2.32670200
 H                 -0.60957400    7.25894100   -1.18219600
 C                 -1.58147400    0.35065400   -2.71739500
 H                 -1.86348800   -0.59908000   -3.18090900
 H                 -2.47106300    0.80974000   -2.28144600
 H                 -1.15708500    1.01211200   -3.48088000
 C                  0.94151900   -0.95371300   -2.34433300
 H                  0.46008400   -1.86001600   -2.72139900
 H                  1.32547500   -0.37555700   -3.19168600
 H                  1.77047400   -1.25365100   -1.69944500
 C                 -6.18691100    1.90175100    0.02215800
 H                 -6.65790100    2.40106300   -0.83172700
 H                 -6.60968400    0.89228800    0.08692800
 H                 -6.45002600    2.43552400    0.94301000
 C                 -3.86741000    1.07263500    1.43252000
 H                 -4.29975800    1.67550400    2.24047200
 H                 -4.21519400    0.03843800    1.53554900
 H                 -2.77866800    1.07341400    1.53503700
 Pd                -1.06657000   -1.11544000    0.40640100
 O                  1.63040700   -0.52367000    1.47992200
 C                  0.85423600    0.30397400    2.02199000
 O                 -0.39422500    0.38470600    1.74654600
 C                  1.37086800    1.24835600    3.09199300
 H                  1.31973700    0.73662700    4.06203500
 H                  2.41592100    1.50475300    2.90015300
 H                  0.75652900    2.15014400    3.15282400
 O                 -3.12555500   -3.96344300    2.13802400
 C                 -2.03350100   -3.38719700    2.58780600
 O                 -1.61137100   -2.28384700    2.22845900
 C                 -1.29941700   -4.21538000    3.60885800
 H                 -1.99083300   -4.81774200    4.20265700
 H                 -0.62233300   -4.89574800    3.07675800
 H                 -0.69945700   -3.56851500    4.25160800
 C                 -1.70084900   -2.66556800   -0.78095600
 C                 -0.85536700   -3.86741900   -0.96527200
 C                  0.39561700   -3.97841800   -0.33082100
 C                 -1.28481700   -4.93265700   -1.78302600
 C                  1.18404200   -5.11829600   -0.50094800
 H                  0.75191200   -3.16265800    0.29223600
 C                 -0.49609700   -6.06740700   -1.95088600
 H                 -2.24623100   -4.86221700   -2.28506900
 C                  0.74304700   -6.16680500   -1.30953300
 H                  2.14777300   -5.18009800   -0.00219600
 H                 -0.84798600   -6.87706400   -2.58534000
 H                  1.35890800   -7.05208700   -1.44395200
 C                 -2.93064900   -2.51212800   -1.15714600
 C                 -4.21587300   -2.33334900   -1.46734800
 C                 -5.28237100   -2.59418500   -0.49857800
 O                 -5.07236500   -2.93087200    0.67567500
 C                 -6.70894700   -2.42417100   -0.99910500
 C                 -7.78081600   -2.68619400    0.05497200
 H                 -6.83587300   -3.09447000   -1.86221800
 H                 -6.79940600   -1.40889000   -1.41223600
 H                 -8.77931900   -2.54783600   -0.37434400
 H                 -7.71324100   -3.70753200    0.44276500
 H                 -7.67691200   -2.00554300    0.90620300
 H                 -4.50818400   -1.96552600   -2.45042000
 H                 -3.64423500   -3.41169300    1.47789000
 C                  8.14489900   -0.62403100   -0.65154900
 C                  6.79740000   -0.40017700   -0.35169100
 C                  6.42629200   -0.01289400    0.95232600
 C                  7.42802100    0.17201800    1.91208700
 C                  8.76770500   -0.06855700    1.61195600
 C                  9.12662200   -0.47455100    0.32758600
 H                  8.42719500   -0.90447300   -1.65982600
 H                  7.13591100    0.50132300    2.90383900
 H                  9.52640300    0.06588400    2.37775700
 H                 10.16746000   -0.66052500    0.07900100
 C                  5.01162300    0.23830100    1.41241100
 O                  4.73598700    1.18508000    2.13368300
 O                  4.16330500   -0.69104600    1.00862700
 H                  3.20955800   -0.50293000    1.31984900
 C                  5.79235000   -0.53520800   -1.47255300
 F                  4.88851500    0.47916600   -1.46359500
 F                  5.09832000   -1.69011200   -1.43736700
 F                  6.39511100   -0.49157100   -2.68588100
 
 104  
IN5b-a  SCF Done:  E(RM06) =  -3378.06184560
P                  0.65277700   -0.12159200   -1.43048000
 P                  5.11481400    0.74842400   -1.08451600
 C                  0.86570300   -1.85850100   -0.89451600
 C                  5.47881400   -0.94270300   -0.39656400
 C                  2.12255200   -2.37057700   -0.49921100
 C                 -0.25518200   -2.69256400   -0.80538200
 C                  4.45713900   -1.90392700   -0.23991600
 C                  6.77754900   -1.30854000   -0.02448700
 C                  2.26508200   -3.68293700   -0.03511300
 O                  3.18280300   -1.50508000   -0.60025300
 C                 -0.13321900   -4.00449800   -0.35256600
 H                 -1.23623200   -2.32211700   -1.07370500
 C                  4.71228300   -3.19129100    0.25324800
 C                  7.06220300   -2.57899100    0.47110700
 H                  7.58425100   -0.58861600   -0.12082200
 C                  1.11515500   -4.48327100    0.02405100
 C                  3.61170600   -4.24018600    0.42712500
 H                 -1.01444500   -4.63209100   -0.27261700
 C                  6.03288000   -3.50406000    0.60222600
 H                  8.07692800   -2.84444100    0.75428200
 H                  1.20140300   -5.50313100    0.38667100
 C                  3.51080900   -4.62707100    1.92667500
 C                  3.96147400   -5.49875800   -0.40937500
 H                  6.25664500   -4.49350200    0.98978400
 H                  2.73749700   -5.38630700    2.08599000
 H                  4.45875600   -5.03806300    2.29030700
 H                  3.26160800   -3.75359600    2.53831000
 H                  3.19549600   -6.27300700   -0.29381800
 H                  4.03889600   -5.25346100   -1.47422100
 H                  4.91563400   -5.93125700   -0.09065600
 C                  1.71841600    0.08751200   -2.91787900
 H                  1.41935600    0.99431900   -3.45388200
 H                  2.76645500    0.17499500   -2.62353900
 H                  1.58939700   -0.77027100   -3.58735800
 C                 -1.04448100   -0.04015600   -2.13458100
 H                 -1.18360300    0.95050600   -2.57774800
 H                 -1.19367400   -0.79677000   -2.91211700
 H                 -1.78263200   -0.15747900   -1.34045400
 C                  6.67234200    1.09395200   -2.05424400
 H                  6.77291300    0.37071300   -2.87120500
 H                  6.57059200    2.08983600   -2.50250800
 H                  7.59321500    1.08591400   -1.45992600
 C                  5.43888800    1.80185800    0.41688300
 H                  6.36932500    1.52894600    0.92927900
 H                  5.51227300    2.85108200    0.10381000
 H                  4.60222700    1.71834100    1.11846800
 Pd                 0.84137000    1.44554400    0.25554100
 O                  0.74938600   -0.07948800    1.67620600
 C                 -0.43397100   -0.52310700    1.90413100
 O                 -1.44683000   -0.17261600    1.25310200
 C                 -0.56312300   -1.51047200    3.04852000
 H                  0.40985200   -1.89589500    3.35937600
 H                 -1.02876100   -0.99979500    3.90076600
 H                 -1.22203000   -2.32975800    2.74624900
 O                  2.79343600    2.09736300    2.62039200
 C                  1.77349200    2.76022600    2.75271900
 O                  0.82576800    2.88161200    1.83168100
 C                  1.47318300    3.53991500    4.02416600
 H                  2.30907500    3.46466300    4.72328900
 H                  1.28017100    4.59439100    3.79521800
 H                  0.56619800    3.14128500    4.49320600
 C                 -2.00627200    3.73177100   -0.33800500
 C                 -3.33555700    4.03014300    0.08422400
 C                 -4.35494200    3.06600700   -0.05297100
 C                 -3.65224400    5.28722600    0.63805100
 C                 -5.65475500    3.35711600    0.35254700
 H                 -4.11827700    2.09227900   -0.46753400
 C                 -4.95518400    5.56702000    1.04318000
 H                 -2.86992000    6.03263700    0.74626100
 C                 -5.96028900    4.60594700    0.90063000
 H                 -6.42693800    2.60058400    0.24334200
 H                 -5.18722400    6.53872800    1.47113100
 H                 -6.97553200    4.82870700    1.21797600
 C                 -0.87641300    3.45627400   -0.69672200
 C                  0.42870300    3.11254900   -1.17438900
 C                  1.57084300    3.88635500   -0.85173100
 O                  1.63657400    4.63152100    0.22362100
 C                  2.74721300    3.99932500   -1.77429900
 C                  2.74002700    5.35501000   -2.51137300
 H                  2.72764900    3.17756000   -2.49504500
 H                  3.66288300    3.90929000   -1.18098100
 H                  3.61009500    5.41841400   -3.17310900
 H                  1.83793700    5.47173200   -3.12227900
 H                  2.78652200    6.18838700   -1.80369400
 H                  0.46225800    2.69373000   -2.17777300
 H                  1.08391100    4.17899400    0.95796600
 C                 -7.25517500   -2.75944400   -1.06637400
 C                 -5.99842700   -2.27488800   -0.68937700
 C                 -5.33229800   -2.84697400    0.41433900
 C                 -5.93600300   -3.91455300    1.08879200
 C                 -7.19586900   -4.38147900    0.71895100
 C                 -7.85998600   -3.79797100   -0.35895400
 H                 -7.75691000   -2.32908400   -1.92544600
 H                 -5.40034400   -4.36815000    1.91616600
 H                 -7.65265000   -5.20026300    1.26755500
 H                 -8.83986500   -4.15562400   -0.66165700
 C                 -3.98294200   -2.41301500    0.92752700
 O                 -3.14896900   -3.22921500    1.29389800
 O                 -3.84349300   -1.10038400    0.98284200
 H                 -2.88865700   -0.83453000    1.22592000
 C                 -5.39206100   -1.16975200   -1.52503900
 F                 -4.07321200   -1.36941500   -1.76602000
 F                 -5.52045100    0.05080200   -0.95873200
 F                 -5.98815800   -1.08551500   -2.73938200
 
 104  
IN5b-b  SCF Done:  E(RM06) =  -3378.05829162
 P                  2.11775400   -0.48675200   -2.27075900
 P                 -0.45620500    2.68588300   -0.14834800
 C                  3.65291100    0.41744700   -1.82001900
 C                  1.02545300    3.61392800    0.49582700
 C                  3.66130400    1.56135200   -0.98267900
 C                  4.88064200   -0.07122500   -2.29099200
 C                  2.33706900    3.18069000    0.19743500
 C                  0.89252200    4.78499100    1.25087800
 C                  4.86096500    2.19625500   -0.62758800
 O                  2.44093000    2.00372000   -0.53799700
 C                  6.08106100    0.54415800   -1.94481300
 H                  4.90474000   -0.93871700   -2.94000300
 C                  3.47343300    3.88271600    0.61584300
 C                  2.00514200    5.50035800    1.69195400
 H                 -0.09757200    5.15022700    1.50136500
 C                  6.05936400    1.66121700   -1.11890500
 C                  4.89440800    3.42268500    0.28577400
 H                  7.02298800    0.15490200   -2.31928100
 C                  3.27845300    5.04768300    1.37246200
 H                  1.87720200    6.40526400    2.27953300
 H                  6.99812600    2.13214400   -0.84502300
 C                  5.63079200    3.05401700    1.60056600
 C                  5.65472600    4.57211100   -0.42626800
 H                  4.14310000    5.60748500    1.71620900
 H                  6.65892900    2.73335600    1.39836400
 H                  5.67534200    3.91519000    2.27578300
 H                  5.11624900    2.24064300    2.12373800
 H                  6.68308800    4.28154000   -0.66419600
 H                  5.15512300    4.85305400   -1.35949300
 H                  5.70929700    5.46057400    0.21010200
 C                  0.98980100    0.73727400   -3.04156200
 H                  0.21708800    0.18533600   -3.58264200
 H                  0.51562300    1.36752200   -2.28597200
 H                  1.55302400    1.35884900   -3.74671100
 C                  2.57680700   -1.54557800   -3.70623800
 H                  1.64723100   -2.00637300   -4.05394900
 H                  3.01844300   -0.95917600   -4.51925100
 H                  3.25451200   -2.35199300   -3.41471100
 C                 -1.81888100    3.94112700    0.02601000
 H                 -1.62905400    4.80641800   -0.61873800
 H                 -2.73772800    3.45938300   -0.32619500
 H                 -1.99203400    4.28660500    1.05196900
 C                 -0.84415000    1.60885200    1.31848600
 H                 -0.88359200    2.18002200    2.25358900
 H                 -1.81263500    1.12729400    1.15140600
 H                 -0.09448800    0.81900900    1.40892900
 Pd                 1.18182000   -1.99692900   -0.78698100
 O                 -0.30903100   -2.09535200   -2.25136500
 C                 -1.44514200   -1.58873000   -1.91167800
 O                 -1.64619800   -0.98044500   -0.84064300
 C                 -2.57024300   -1.77775800   -2.91530400
 H                 -2.22451600   -2.27148100   -3.82534200
 H                 -3.35865600   -2.37787500   -2.44834000
 H                 -3.00809300   -0.80440500   -3.16311100
 O                  0.73302000   -4.92056400   -1.45717700
 C                  0.14986800   -4.69472500   -0.40330000
 O                  0.30612600   -3.59538800    0.32313000
 C                 -0.83916300   -5.67833900    0.20337300
 H                 -0.84352600   -6.61269300   -0.36263900
 H                 -0.59277300   -5.88220100    1.25147600
 H                 -1.84316200   -5.23818000    0.18736500
 C                  0.93388700   -1.27705200    2.95977000
 C                  0.04129800   -1.11836200    4.06106200
 C                  0.18264400   -0.04149500    4.95919000
 C                 -0.99891700   -2.04848200    4.26349000
 C                 -0.69557300    0.09681000    6.03161000
 H                  0.98223400    0.67716100    4.80629100
 C                 -1.87025500   -1.90131700    5.33959900
 H                 -1.11446300   -2.87146300    3.56506300
 C                 -1.72233000   -0.83116100    6.22660900
 H                 -0.57785600    0.93121500    6.71793200
 H                 -2.67021500   -2.62245200    5.48395800
 H                 -2.40531400   -0.71961100    7.06446100
 C                  1.67262100   -1.44125800    2.00707500
 C                  2.56946900   -1.65851100    0.91568500
 C                  3.16799600   -2.92701200    0.71919900
 O                  2.65695000   -4.02617800    1.22959000
 C                  4.49259400   -3.11348600    0.04047600
 C                  5.58388900   -3.51312300    1.05431700
 H                  4.77700200   -2.18829200   -0.46721000
 H                  4.38715300   -3.90482700   -0.71090800
 H                  6.53710900   -3.64977200    0.53316000
 H                  5.72029700   -2.73821400    1.81696200
 H                  5.33091400   -4.45128000    1.55685100
 H                  3.18677400   -0.81365200    0.62250500
 H                  1.65238600   -3.91101500    1.26514200
 C                 -7.93034200    1.79186900   -0.48187900
 C                 -6.69455700    1.20184600   -0.76693100
 C                 -6.29066200    0.05177000   -0.05859900
 C                 -7.15819300   -0.49459500    0.89439000
 C                 -8.38085000    0.10727300    1.18546900
 C                 -8.76555600    1.25812000    0.49888500
 H                 -8.24529300    2.66568500   -1.04066200
 H                 -6.85210400   -1.39955200    1.40888400
 H                 -9.03133500   -0.32547800    1.94032400
 H                 -9.71850600    1.73411600    0.71140000
 C                 -4.98532200   -0.67475100   -0.26361700
 O                 -4.93122300   -1.89374100   -0.29199900
 O                 -3.94346100    0.13918200   -0.35335800
 H                 -3.08440400   -0.38315600   -0.53674600
 C                 -5.85801900    1.81500800   -1.86760200
 F                 -5.29091500    0.88155600   -2.66449700
 F                 -4.86821500    2.60692800   -1.39844600
 F                 -6.61156600    2.59987400   -2.67818100
 
 104  
IN6b-a  SCF Done:  E(RM06) =  -3378.07787369
P                  1.02355400   -3.13791200   -0.50955600
 P                 -1.96078700   -2.44480800    2.87891000
 C                 -0.33279900   -3.35949600   -1.72159500
 C                 -3.44331300   -2.68468900    1.78496800
 C                 -1.69906200   -3.25176300   -1.37149000
 C                 -0.00401800   -3.60318400   -3.06066500
 C                 -3.27963000   -2.92646600    0.40270400
 C                 -4.74935400   -2.65375700    2.28604000
 C                 -2.71219000   -3.43077100   -2.32246800
 O                 -1.97103200   -2.96333300   -0.05738200
 C                 -0.99633100   -3.76404900   -4.02398000
 H                  1.03399900   -3.66386200   -3.36472400
 C                 -4.36675600   -3.11532100   -0.45827700
 C                 -5.85172600   -2.84620400    1.45445600
 H                 -4.91554500   -2.47270600    3.34228800
 C                 -2.33087900   -3.68303800   -3.64726300
 C                 -4.19585100   -3.34926400   -1.96003100
 H                 -0.72718800   -3.95164100   -5.05904800
 C                 -5.65324300   -3.06861500    0.09806400
 H                 -6.85810200   -2.81452400    1.86250100
 H                 -3.10087200   -3.81203900   -4.40155500
 C                 -4.84836500   -2.17493500   -2.73607400
 C                 -4.89041900   -4.67855700   -2.35742200
 H                 -6.51467600   -3.20578400   -0.54834600
 H                 -4.75251900   -2.31818200   -3.81802300
 H                 -5.91608500   -2.09951400   -2.50385100
 H                 -4.37642800   -1.22213400   -2.47484800
 H                 -4.79565200   -4.86791600   -3.43182000
 H                 -4.45032900   -5.52698000   -1.82213500
 H                 -5.95984500   -4.64900400   -2.12553200
 C                  0.71058200   -4.34909100    0.83869400
 H                  1.61743000   -4.45847400    1.44171800
 H                 -0.10867600   -4.01573800    1.47908500
 H                  0.46383000   -5.32194800    0.39862500
 C                  2.50624800   -3.86798700   -1.32938100
 H                  3.31511900   -3.90153400   -0.59336200
 H                  2.30880900   -4.88536400   -1.68413900
 H                  2.84325100   -3.24270400   -2.15976200
 C                 -1.81648000   -0.58838700    2.85616600
 H                 -2.76913800   -0.09988400    3.09336400
 H                 -1.07041000   -0.28101200    3.59896700
 H                 -1.47597400   -0.24224400    1.87494000
 Pd                 1.51801700   -0.95723500   -0.06557900
 O                 -0.83687100    0.94032500   -0.02171900
 C                 -0.67779200    0.55162100   -1.20490900
 O                  0.13018600   -0.37916400   -1.55324100
 C                 -1.45388600    1.21519100   -2.33056600
 H                 -1.40895800    0.62610100   -3.24905300
 H                 -2.49204800    1.37464400   -2.02547300
 H                 -1.01499500    2.20224100   -2.52431600
 O                  3.34747600    2.26427500    1.29598000
 C                  2.76109300    2.17826100    0.12127800
 O                  2.17894500    1.17758400   -0.30480600
 C                  2.82125400    3.44596400   -0.68762600
 H                  3.69807200    4.04197000   -0.42403800
 H                  2.82590500    3.20758100   -1.75345100
 H                  1.92354200    4.03858900   -0.47345600
 C                  5.29823700   -0.56220600    0.23235700
 C                  6.48621400   -0.00318900   -0.32317100
 C                  7.35316800   -0.78161900   -1.11784900
 C                  6.81490500    1.34781800   -0.08136900
 C                  8.51102100   -0.22230700   -1.65328400
 H                  7.10819700   -1.82266700   -1.30719000
 C                  7.97552900    1.89671800   -0.62064200
 H                  6.14936800    1.95085700    0.52881700
 C                  8.82779800    1.11657900   -1.40758000
 H                  9.16930700   -0.83429300   -2.26443400
 H                  8.21595200    2.93861800   -0.42593700
 H                  9.73228200    1.54914200   -1.82661900
 C                  4.27253500   -1.00532200    0.71811200
 C                  3.06793900   -1.53106300    1.29692100
 C                  2.61391300   -0.92569100    2.57881300
 O                  2.79881800    0.26163400    2.87761500
 H                  3.09260800   -2.61931700    1.37706800
 C                 -2.67703400   -2.67715400    4.58294300
 H                 -3.46834400   -1.96491200    4.84432800
 H                 -3.05634600   -3.69761800    4.70573500
 H                 -1.85653100   -2.54155000    5.29773400
 C                  1.93681100   -1.83563600    3.58568700
 H                  1.29721900   -2.55911700    3.07094200
 H                  1.30303300   -1.21351500    4.22474700
 C                  2.97984300   -2.57096000    4.44951900
 H                  2.47712000   -3.20595200    5.18711300
 H                  3.63184000   -3.21116600    3.84369700
 H                  3.61295100   -1.85873600    4.98973600
 H                  3.21304200    1.41566800    1.83020200
 C                 -2.62155300    7.54559000    0.03828700
 C                 -2.25347900    6.21042900   -0.15851300
 C                 -3.14653500    5.18009000    0.20231000
 C                 -4.39988900    5.52477400    0.72151600
 C                 -4.75401100    6.85609400    0.93103700
 C                 -3.85893700    7.87011200    0.59329700
 H                 -1.94012400    8.33534900   -0.25623500
 H                 -5.09131200    4.72459300    0.96408600
 H                 -5.72632300    7.09857100    1.35066300
 H                 -4.12346300    8.91254200    0.74564200
 C                 -2.87310100    3.70396400    0.05219700
 O                 -3.74150400    2.93135600   -0.32364600
 O                 -1.64793300    3.36447300    0.41399500
 H                 -1.45890200    2.37482100    0.23525600
 C                 -0.90990500    5.93990600   -0.79959600
 F                 -0.97050000    4.96956500   -1.73897100
 F                  0.03799900    5.58055100    0.09632900
 F                 -0.43220000    7.04464000   -1.42598900
 
 104  
IN6b-b  SCF Done:  E(RM06) =  -3378.08186425
 P                 -1.33303300   -3.07776100   -0.49047400
 P                 -0.20851100    0.43027200   -3.08398200
 C                  0.42955500   -3.51124000   -0.21105000
 C                  1.59286400   -0.00412400   -3.15525500
 C                  1.48836400   -2.81348900   -0.83928100
 C                  0.75120000   -4.55245100    0.66959700
 C                  2.08327900   -1.07348500   -2.37555400
 C                  2.50761900    0.67402000   -3.96757800
 C                  2.82597600   -3.19057200   -0.65900100
 O                  1.12890700   -1.75935700   -1.63785600
 C                  2.07767600   -4.91272600    0.89950200
 H                 -0.03615800   -5.09551000    1.17925800
 C                  3.43556300   -1.42204100   -2.33787600
 C                  3.85818000    0.32305400   -3.98365700
 H                  2.17086900    1.49562000   -4.59022800
 C                  3.09358700   -4.24195700    0.22851500
 C                  3.97518600   -2.50623400   -1.40375500
 H                  2.31276200   -5.72100300    1.58570200
 C                  4.31184600   -0.70261800   -3.16434900
 H                  4.55477600    0.86339900   -4.61878000
 H                  4.12405300   -4.54029600    0.39537400
 C                  4.93791500   -1.84971500   -0.37864300
 C                  4.74485700   -3.56987700   -2.22946300
 H                  5.36948400   -0.94773500   -3.15587100
 H                  5.34370600   -2.59774400    0.31226100
 H                  5.78372500   -1.37756500   -0.89028000
 H                  4.42421100   -1.08071900    0.20592700
 H                  5.15816700   -4.35026100   -1.58156600
 H                  4.08758000   -4.04945400   -2.96307800
 H                  5.58287400   -3.11726700   -2.76944800
 C                 -1.60772900   -3.17611500   -2.30975900
 H                 -2.68700500   -3.20617500   -2.48746800
 H                 -1.19852000   -2.29710500   -2.81111000
 H                 -1.15123700   -4.08474300   -2.71765700
 C                 -2.26384400   -4.55873700    0.10226100
 H                 -3.31005700   -4.42245600   -0.19214200
 H                 -1.89011000   -5.48934900   -0.33885100
 H                 -2.23519200   -4.62909700    1.19297100
 C                 -0.28799200    1.93942700   -4.17098400
 H                 -0.13461900    1.67297100   -5.22248700
 H                 -1.30205000    2.34666600   -4.08108700
 H                  0.42142200    2.72654000   -3.88965600
 C                 -0.27446300    1.25717800   -1.41620700
 H                  0.52251700    1.99972700   -1.29292200
 H                 -1.24679500    1.74952500   -1.30468900
 H                 -0.17927000    0.51456000   -0.61934000
 Pd                -2.29923900   -1.22352600    0.70442100
 O                  0.48501700   -0.45089900    1.55948200
 C                  0.00349400   -1.20829200    2.42336000
 O                 -1.17601200   -1.73392400    2.34244100
 C                  0.80214300   -1.58544100    3.65650000
 H                  1.61697000   -2.25555400    3.35712400
 H                  1.25129900   -0.68176600    4.08002200
 H                  0.18554600   -2.08986600    4.40320200
 O                 -5.62601500   -0.43834600   -0.61634700
 C                 -4.58701800   -0.51016800   -1.39605600
 O                 -3.42354900   -0.78666100   -1.04781000
 C                 -4.87823100   -0.21077200   -2.84213700
 H                 -5.79033200   -0.72410600   -3.16092000
 H                 -5.05084400    0.86709600   -2.94726500
 H                 -4.03398700   -0.49882000   -3.46966000
 C                 -3.98079700    2.38302300    0.50325000
 C                 -4.39233800    3.49782800   -0.28322800
 C                 -3.52312500    4.58742300   -0.50388100
 C                 -5.68120300    3.53098400   -0.85889300
 C                 -3.93297900    5.67033800   -1.27804000
 H                 -2.53114300    4.57084800   -0.06246900
 C                 -6.08030000    4.61867400   -1.63212300
 H                 -6.35616600    2.69730900   -0.68955800
 C                 -5.21032500    5.69195800   -1.84551600
 H                 -3.25173400    6.50185200   -1.43873200
 H                 -7.07619400    4.63000900   -2.06753100
 H                 -5.52594000    6.53943100   -2.44803200
 C                 -3.64000900    1.41604800    1.16278800
 C                 -3.24407100    0.29802200    1.95548900
 C                 -4.28125000   -0.59930500    2.48315500
 O                 -5.35051200   -0.84193500    1.87928900
 C                 -4.04651300   -1.23818700    3.83688100
 C                 -4.51123200   -0.30613800    4.97228500
 H                 -2.98172100   -1.46498800    3.94841700
 H                 -4.61102600   -2.17613600    3.87272200
 H                 -4.35084700   -0.78729400    5.94338300
 H                 -3.95583000    0.63859400    4.96877500
 H                 -5.57808300   -0.07445100    4.88001000
 H                 -2.44732400    0.51700100    2.66615400
 H                 -5.42706000   -0.54695000    0.39543100
 C                  5.98636500    3.61598000    1.22233300
 C                  4.79095800    2.88938800    1.22221300
 C                  4.31655100    2.33371000    2.43022000
 C                  5.04370200    2.55481000    3.60648600
 C                  6.24042200    3.26777600    3.59574200
 C                  6.71654500    3.79527800    2.39688900
 H                  6.34103100    4.05533400    0.29741500
 H                  4.65045400    2.14936900    4.53258100
 H                  6.79299200    3.41372500    4.51959400
 H                  7.64530100    4.35802800    2.37214200
 C                  3.06188400    1.51375600    2.58616000
 O                  2.38188200    1.57225500    3.60000100
 O                  2.82717100    0.70459200    1.56451000
 H                  1.92864600    0.24157500    1.66822400
 C                  4.04670000    2.77194900   -0.09289400
 F                  2.71978400    2.98439500    0.04726300
 F                  4.21605900    1.57335400   -0.68613600
 F                  4.48524900    3.69828300   -0.98476700
 
 104  
IN7b'  SCF Done:  E(RM06) =  -3378.07314511
 O                 -4.72462600   -0.43351700    1.12831800
 C                 -3.63512400   -1.10907900    1.42746700
 O                 -2.48267100   -0.74565200    1.15549800
 C                 -3.89701000   -2.39644600    2.14794100
 H                 -4.08036000   -2.16582500    3.20450700
 H                 -4.79056600   -2.88463800    1.74968100
 H                 -3.03185200   -3.05563400    2.07019900
 C                 -4.99877600    2.66203400    0.27262200
 C                 -6.29323700    2.80972600   -0.30777700
 C                 -7.43158100    2.25340300    0.31366300
 C                 -6.45724300    3.51817400   -1.51738400
 C                 -8.69057200    2.40006300   -0.26335100
 H                 -7.31557300    1.71317500    1.24851800
 C                 -7.72164800    3.66222100   -2.08300400
 H                 -5.58596200    3.95156400   -1.99947100
 C                 -8.84229500    3.10386700   -1.46136900
 H                 -9.55793200    1.96568700    0.22673100
 H                 -7.83259900    4.21212700   -3.01387900
 H                 -9.82694800    3.21781800   -1.90658100
 C                 -3.88403800    2.55928700    0.76599200
 C                 -2.56905000    2.41889100    1.31352700
 C                 -2.45945900    1.93996500    2.72052300
 O                 -3.31802000    1.23839600    3.25138300
 C                 -1.20878700    2.38177100    3.47203700
 C                 -0.91361000    1.54935200    4.71749900
 H                 -1.36717200    3.43633300    3.74936900
 H                 -0.36207100    2.38600000    2.77549600
 H                 -0.03216300    1.93743800    5.24042600
 H                 -1.76041000    1.56430700    5.41050800
 H                 -0.71889700    0.50343500    4.45474800
 H                 -1.91239300    3.25989500    1.08967000
 P                 -1.12243400   -0.57183400   -1.79437400
 P                  2.48348100   -1.04580600    0.82263100
 C                 -1.52819600   -2.36273900   -1.67170900
 C                  2.33983400   -2.88918000    0.98791900
 C                 -0.73050900   -3.27246600   -0.93801500
 C                 -2.68703000   -2.85126600   -2.28918800
 C                  1.25201200   -3.55547800    0.38125900
 C                  3.29114200   -3.67659800    1.64445800
 C                 -1.03696200   -4.63887000   -0.87474900
 O                  0.35926100   -2.73880000   -0.29773900
 C                 -3.03266500   -4.19904100   -2.20648800
 H                 -3.32686700   -2.17906000   -2.84931800
 C                  1.07558600   -4.93945000    0.45625500
 C                  3.15689800   -5.06439100    1.71647300
 H                  4.15035900   -3.20560200    2.10962100
 C                 -2.20478600   -5.07603000   -1.51582600
 C                 -0.13328500   -5.64699300   -0.15924800
 H                 -3.93346100   -4.56199300   -2.69259500
 C                  2.05488500   -5.67997600    1.13687900
 H                  3.90639400   -5.65926100    2.23128000
 H                 -2.46730200   -6.12864100   -1.47323400
 C                 -0.93272100   -6.35810800    0.96361000
 C                  0.35451800   -6.70242900   -1.18699600
 H                  1.94840300   -6.75812300    1.20979100
 H                 -1.79962200   -6.88981900    0.55651700
 H                 -0.30782300   -7.09318600    1.48173100
 H                 -1.29190800   -5.63775900    1.70657600
 H                 -0.49080400   -7.23215500   -1.63913400
 H                  0.92932700   -6.22998100   -1.99063000
 H                  0.99395400   -7.45130000   -0.70773400
 C                  0.58739200   -0.45985800   -2.46647200
 H                  0.75027000    0.56859200   -2.80373000
 H                  1.32768500   -0.68791500   -1.69721700
 H                  0.70951700   -1.13890800   -3.31767200
 C                 -2.11660600    0.02978100   -3.22849500
 H                 -1.81784400    1.06932200   -3.39520100
 H                 -1.92769600   -0.55020400   -4.13851000
 H                 -3.18643600    0.02716300   -3.00243200
 C                  4.02553300   -0.67629600    1.79272500
 H                  4.91474200   -1.01670500    1.25301700
 H                  4.08818500    0.41421100    1.87656600
 H                  4.02824200   -1.09738000    2.80537700
 C                  1.21330200   -0.50832200    2.07802900
 H                  1.42112500   -0.91237100    3.07609900
 H                  1.21547500    0.58484900    2.11537500
 H                  0.21667100   -0.82927800    1.76276900
 Pd                -1.75148600    0.89077300    0.01551800
 O                  0.80018900    2.56589000    0.22279200
 C                  0.15996000    2.90775100   -0.79340300
 O                 -0.97967600    2.40755900   -1.13817700
 C                  0.69703000    3.98367900   -1.71910300
 H                  0.81514400    4.91601300   -1.15451500
 H                  1.68994500    3.68181300   -2.06851200
 H                  0.03412500    4.15760200   -2.56882000
 H                 -4.51191600    0.49249200    0.85258200
 C                  7.96425400    2.26553000   -0.27685100
 C                  6.62338800    2.05536900   -0.60941700
 C                  5.62180700    2.83710500    0.00302200
 C                  5.99690000    3.79566800    0.95267000
 C                  7.33835900    4.01037000    1.26747600
 C                  8.32491300    3.24636800    0.64755800
 H                  8.72958000    1.65095700   -0.73641700
 H                  5.22235600    4.38100200    1.43594900
 H                  7.60760900    4.76913700    1.99677500
 H                  9.37305200    3.40017700    0.88745100
 C                  4.16604800    2.73352200   -0.36646300
 O                  3.78255400    2.58910500   -1.51458600
 O                  3.36835500    2.87256400    0.69020800
 H                  2.39403500    2.81066600    0.41282100
 C                  6.30084300    0.95317300   -1.59589200
 F                  6.02306200    1.41636000   -2.82987500
 F                  5.25360300    0.19844400   -1.19398400
 F                  7.35040500    0.10233900   -1.73660700
 
 104  
IN8b'  SCF Done:  E(RM06) =  -3378.06750093
 C                 -5.32333400   -1.71990500    0.12858800
 C                 -6.68085700   -1.66888400   -0.30579200
 C                 -7.71070000   -1.24534200    0.56072600
 C                 -7.01461500   -2.04732000   -1.62417700
 C                 -9.03021200   -1.19901800    0.11718600
 H                 -7.46645000   -0.95838700    1.57951600
 C                 -8.33778500   -2.00081700   -2.05526200
 H                 -6.22618500   -2.37712400   -2.29376300
 C                 -9.35034200   -1.57616900   -1.18984800
 H                 -9.81247800   -0.87023700    0.79636400
 H                 -8.57953300   -2.29724600   -3.07254300
 H                -10.38133100   -1.54090300   -1.53118900
 C                 -4.14715900   -1.79366200    0.45829300
 C                 -2.76478200   -1.84120500    0.82972200
 C                 -1.94491000   -2.92634100    0.18994300
 O                 -2.28459800   -3.48224300   -0.84452400
 C                 -0.66255400   -3.31284400    0.92494600
 C                  0.10931700   -4.44397500    0.25012600
 H                 -0.93672200   -3.59108600    1.95393200
 H                 -0.03617100   -2.41654000    1.01536900
 H                  0.99725700   -4.70172600    0.83702500
 H                 -0.51041500   -5.34140000    0.14976200
 H                  0.43942500   -4.15598900   -0.75218300
 H                 -2.60115300   -1.79061100    1.91034000
 H                 -4.70848000   -0.04048600    1.54231400
 P                 -1.80242000    2.37871800   -0.60427500
 P                  0.99577200    2.13586300    2.89069800
 C                 -0.42670000    2.69645400   -1.77941600
 C                  2.49763100    2.63991500    1.92715200
 C                  0.91866100    2.78544000   -1.35284400
 C                 -0.69604900    2.80821200   -3.14941400
 C                  2.40244700    2.80424900    0.52832900
 C                  3.73957500    2.88293300    2.52286200
 C                  1.96233200    3.03543100   -2.25288200
 O                  1.13787300    2.61887000   -0.00867500
 C                  0.33094900    3.02463100   -4.06669900
 H                 -1.71394500    2.72683900   -3.51187900
 C                  3.50392800    3.12472200   -0.27008600
 C                  4.84872500    3.24552800    1.75755000
 H                  3.85388400    2.77951000    3.59639900
 C                  1.63920200    3.14266100   -3.61291000
 C                  3.41699400    3.17399600   -1.79646300
 H                  0.10763400    3.10659500   -5.12634500
 C                  4.72890200    3.34618300    0.37723000
 H                  5.80655400    3.42743300    2.23721800
 H                  2.43407600    3.31795900   -4.33150100
 C                  4.24763600    1.99897200   -2.37831200
 C                  3.99021600    4.51779200   -2.31481900
 H                  5.60495000    3.59320800   -0.21459500
 H                  4.20398400    1.99377600   -3.47349100
 H                  5.29954000    2.08621400   -2.08417300
 H                  3.87352700    1.03640900   -2.01466400
 H                  3.95465200    4.56645000   -3.40790600
 H                  3.42383800    5.36712500   -1.91743600
 H                  5.03739800    4.63983200   -2.02074900
 C                 -1.77239300    3.78042900    0.59608100
 H                 -2.70858800    3.76874300    1.16476200
 H                 -0.94190000    3.66942600    1.29621300
 H                 -1.68975200    4.73816200    0.07044600
 C                 -3.32491200    2.76380300   -1.57656500
 H                 -4.16984600    2.74807800   -0.87930400
 H                 -3.28134400    3.74915500   -2.05342000
 H                 -3.50712600    1.99386000   -2.33114600
 C                  1.67958700    1.95374700    4.61288500
 H                  1.93418300    2.93106700    5.03742800
 H                  0.88222200    1.52638800    5.23270000
 H                  2.55180500    1.29268400    4.67685600
 C                  0.90132200    0.33580500    2.41479200
 H                  1.86189400   -0.17571100    2.54004500
 H                  0.14636000   -0.15258400    3.04134600
 H                  0.59273500    0.24066700    1.36986500
 Pd                -2.13738000    0.13428900    0.22518200
 O                  0.42853100   -0.68299400   -1.05274600
 C                 -0.47954700   -0.81630700   -1.90083900
 O                 -1.71563500   -0.52628500   -1.67067700
 C                 -0.17637000   -1.30790100   -3.30211600
 H                  0.16862800   -0.45914400   -3.90592900
 H                  0.62757400   -2.04764400   -3.26235900
 H                 -1.06491000   -1.73365600   -3.77292200
 O                 -4.83044200    0.55306400    2.32913400
 C                 -3.67839500    1.02873600    2.76550900
 O                 -2.59579000    0.87223400    2.18862300
 C                 -3.78202600    1.78226900    4.05777500
 H                 -4.62627700    2.47767500    4.02379300
 H                 -3.97347700    1.07243600    4.87148600
 H                 -2.85253900    2.31808400    4.25297500
 C                  6.31864000   -3.56090900    0.75950500
 C                  5.04764500   -3.06733500    0.44720400
 C                  4.61375100   -3.06350200   -0.89533100
 C                  5.45940400   -3.58676900   -1.88069500
 C                  6.73043300   -4.06165500   -1.56436200
 C                  7.16369700   -4.04289700   -0.23961200
 H                  6.64295000   -3.58007600    1.79343100
 H                  5.10025800   -3.60995000   -2.90416300
 H                  7.37457500   -4.44980000   -2.34830100
 H                  8.14947400   -4.41562400    0.02336100
 C                  3.27788000   -2.55718500   -1.37449800
 O                  2.65906400   -3.13028000   -2.25877300
 O                  2.90212900   -1.43064000   -0.78931400
 H                  1.95159000   -1.18383700   -1.04954500
 C                  4.17825800   -2.59653300    1.59412900
 F                  2.89686300   -3.01040600    1.47563100
 F                  4.16111800   -1.25253100    1.72490000
 F                  4.62611800   -3.08377700    2.77968100
 
  104  
TS4b'  SCF Done:  E(RM06) =  -3378.04060517
C                  5.05763200    1.32855900   -0.00975800
 C                  6.38491700    1.90646100   -0.18060000
 C                  7.54009700    1.14750000    0.08057800
 C                  6.53387300    3.23429000   -0.62967400
 C                  8.80687300    1.70639300   -0.08591800
 H                  7.43784900    0.12088500    0.41918800
 C                  7.80219000    3.78225700   -0.80397400
 H                  5.64656700    3.82059400   -0.84972600
 C                  8.94416700    3.02335200   -0.52954700
 H                  9.68903500    1.10803500    0.12692900
 H                  7.89937500    4.80670400   -1.15410800
 H                  9.93237400    3.45475000   -0.66498800
 C                  3.86317400    1.65366600    0.23273100
 C                  2.52275000    1.78123100    0.57082100
 C                  1.66108600    2.74349400   -0.18694600
 O                  1.95433100    3.17861700   -1.29251500
 C                  0.41638400    3.23158100    0.54698600
 C                  0.69603500    4.55457200    1.28237800
 H                  0.06413700    2.47495600    1.25517200
 H                 -0.37247200    3.39332100   -0.19202100
 H                 -0.22165900    4.91894200    1.75594100
 H                  1.45684900    4.43471000    2.06355500
 H                  1.04668600    5.32079000    0.58199800
 H                  2.29917600    1.72401500    1.63824800
 H                  5.00742500   -0.08299200    0.17688100
 P                  1.76591600   -2.52418800   -0.94640500
 P                 -0.31639900   -2.53863600    3.02627900
 C                  0.21439000   -2.88079300   -1.84761700
 C                 -1.98172400   -2.97452200    2.33420400
 C                 -1.01731500   -3.06484800   -1.17802100
 C                  0.23233500   -2.94967600   -3.24682100
 C                 -2.13519400   -3.13427400    0.93944900
 C                 -3.10686100   -3.19023400    3.13658600
 C                 -2.19503000   -3.35656600   -1.87780300
 O                 -0.98436800   -2.95134200    0.18785300
 C                 -0.93188600   -3.21914600   -3.96187200
 H                  1.15846700   -2.79298900   -3.78693500
 C                 -3.35958400   -3.45611800    0.34694000
 C                 -4.33907000   -3.53102400    2.57700400
 H                 -3.02927700   -3.08730200    4.21343400
 C                 -2.12305100   -3.42529500   -3.27557300
 C                 -3.52767700   -3.59984300   -1.16705800
 H                 -0.90679500   -3.27097100   -5.04614300
 C                 -4.45785200   -3.65127800    1.19825400
 H                 -5.20303800   -3.69221600    3.21581100
 H                 -3.02540400   -3.64160200   -3.83893600
 C                 -4.57262200   -2.57040100   -1.67132100
 C                 -4.01875700   -5.03552200   -1.49223200
 H                 -5.42263900   -3.90290700    0.76822500
 H                 -4.75463500   -2.69254700   -2.74478800
 H                 -5.53126400   -2.70723000   -1.15942300
 H                 -4.23498800   -1.54298000   -1.50239800
 H                 -4.15111400   -5.17023800   -2.57116000
 H                 -3.30205600   -5.78590700   -1.14079800
 H                 -4.98306600   -5.23791800   -1.01432300
 C                  2.02983200   -3.92359400    0.21883800
 H                  3.08040700   -3.93587800    0.52489500
 H                  1.40310000   -3.80861100    1.10586100
 H                  1.79807400   -4.87072100   -0.28061800
 C                  3.11072400   -2.76361700   -2.18084100
 H                  4.06101600   -2.67028300   -1.64589400
 H                  3.06115100   -3.74965300   -2.65558200
 H                  3.08050300   -1.98069000   -2.94296500
 C                 -0.63226400   -2.54407600    4.86003900
 H                 -0.82546200   -3.56144400    5.21753600
 H                  0.28732500   -2.19521800    5.34491500
 H                 -1.45184500   -1.88790100    5.17580100
 C                 -0.31001800   -0.69845500    2.72731400
 H                 -1.18828800   -0.20916400    3.16541800
 H                  0.59618400   -0.27489400    3.17460700
 H                 -0.29418900   -0.49247800    1.65270000
 Pd                 2.06662800   -0.35057200   -0.10416000
 O                 -0.80152700    0.44003400   -0.66798500
 C                 -0.13376000    0.54835500   -1.71535200
 O                  1.12148700    0.24537900   -1.80036700
 C                 -0.73749600    1.09289600   -2.99393500
 H                 -0.31196600    0.59419800   -3.86840100
 H                 -1.82367800    0.97932600   -2.97876400
 H                 -0.48932400    2.15879500   -3.06578600
 O                  5.17781700   -1.18185700    0.64527200
 C                  4.31764800   -1.46913900    1.56107800
 O                  3.11459500   -1.09236400    1.56839700
 C                  4.81343200   -2.30422600    2.71455800
 H                  5.47298800   -3.09666300    2.34762700
 H                  5.40912800   -1.66667800    3.37965600
 H                  3.98026200   -2.73003200    3.27617800
 C                 -5.98373900    4.76972500    0.67872300
 C                 -4.88237400    4.02020100    0.25331400
 C                 -5.08540000    2.74264800   -0.30983400
 C                 -6.39454400    2.26970900   -0.45884200
 C                 -7.48613500    3.01527000   -0.01815700
 C                 -7.27911800    4.26710100    0.55882300
 H                 -5.82649000    5.75848200    1.09386600
 H                 -6.53956300    1.29975700   -0.92269300
 H                 -8.49223000    2.62124000   -0.13047700
 H                 -8.12068400    4.86189800    0.90196400
 C                 -3.99349800    1.82288100   -0.79114100
 O                 -4.12162700    1.15050800   -1.80433400
 O                 -2.94692600    1.78791500    0.01720600
 H                 -2.20767500    1.20726000   -0.35880500
 C                 -3.51244600    4.65320400    0.37581200
 F                 -2.75500400    4.44765100   -0.72526500
 F                 -2.81529400    4.20120700    1.44156100
 F                 -3.60491300    5.99745500    0.52979300

 104  
TS5b'  SCF Done:  E(RM06) =  -3378.02939890
O                  1.30096900   -1.29692400    2.74306000
 C                  2.23198700   -0.52089800    2.34884800
 O                  2.47470900   -0.27053400    1.13040800
 C                  3.09971000    0.11911500    3.39990300
 H                  2.46977000    0.56949800    4.17315800
 H                  3.70553000   -0.65830500    3.87934000
 H                  3.75517900    0.87168400    2.95926300
 C                  2.48380100   -4.50779900    0.44923900
 C                  3.64025000   -5.30493400    0.20040900
 C                  4.36212000   -5.87672500    1.26953600
 C                  4.08773200   -5.53918800   -1.11722200
 C                  5.49278400   -6.65238300    1.02412200
 H                  4.02107600   -5.70670800    2.28635200
 C                  5.22062500   -6.31502300   -1.35252400
 H                  3.53293200   -5.11114900   -1.94731900
 C                  5.92867200   -6.87468000   -0.28526900
 H                  6.03562200   -7.08701500    1.85962400
 H                  5.55029600   -6.48674800   -2.37414000
 H                  6.81086800   -7.48104300   -0.47254300
 C                  1.49235600   -3.83307200    0.66298300
 C                  0.35662800   -2.99006700    0.93622300
 C                 -0.54327700   -3.45677200    2.07529900
 O                 -0.21181100   -4.34108200    2.84495800
 C                 -1.86886800   -2.71519500    2.21122000
 C                 -2.83261000   -3.37187200    3.19681500
 H                 -2.32329400   -2.60291800    1.21932200
 H                 -1.63218600   -1.69017000    2.53292400
 H                 -3.75389100   -2.78422600    3.27792200
 H                 -3.10134100   -4.38380000    2.87415100
 H                 -2.38497000   -3.45239400    4.19214300
 H                 -0.28968500   -2.84922900    0.06759100
 H                  0.83613500   -1.90893200    1.80052000
 P                  2.24626500    0.33891200   -1.88602500
 P                 -1.02924400    2.95453100   -0.26129000
 C                  3.54493100    1.46435200   -1.26831100
 C                  0.11304800    4.29935200    0.31721600
 C                  3.24307200    2.66873800   -0.59017600
 C                  4.89016900    1.11967400   -1.45442700
 C                  1.50915700    4.13088500    0.18757500
 C                 -0.34147200    5.51144300    0.84698100
 C                  4.25262500    3.54180200   -0.16449200
 O                  1.91417100    2.92834400   -0.37917300
 C                  5.90837200    1.95782600   -1.00780500
 H                  5.15127400    0.19412400   -1.95422100
 C                  2.43075400    5.09576000    0.60256700
 C                  0.55206200    6.50514200    1.25044200
 H                 -1.40646600    5.68673600    0.95258300
 C                  5.58243300    3.15526100   -0.38114600
 C                  3.94307300    4.88019000    0.51087800
 H                  6.94756000    1.68128700   -1.15736400
 C                  1.91945700    6.28904600    1.13655500
 H                  0.17972600    7.43943400    1.66135300
 H                  6.38148700    3.81014600   -0.04772500
 C                  4.54562400    4.88604100    1.94031200
 C                  4.58038600    6.02553700   -0.31893500
 H                  2.60877200    7.05947300    1.46847700
 H                  5.63165300    4.74462700    1.91010900
 H                  4.34867100    5.83906900    2.44258300
 H                  4.11447400    4.08567800    2.55132700
 H                  5.66640900    5.90414900   -0.38994100
 H                  4.17287100    6.04765600   -1.33530100
 H                  4.38994400    6.99906900    0.14423300
 C                  1.13096000    1.30280300   -2.97627000
 H                  0.53107300    0.59397300   -3.55340900
 H                  0.46272700    1.93718200   -2.39001100
 H                  1.72674800    1.91609000   -3.66161700
 C                  3.07291600   -0.81484900   -3.05264800
 H                  2.28411900   -1.43904200   -3.48234500
 H                  3.58833100   -0.27546200   -3.85468800
 H                  3.77430000   -1.47073500   -2.53064700
 C                 -2.70699200    3.65841200    0.11061900
 H                 -2.93482400    4.48991300   -0.56531100
 H                 -3.43900900    2.86712800   -0.08236100
 H                 -2.83321500    3.99003300    1.14809100
 C                 -0.86843200    1.76584800    1.16534300
 H                 -1.12206300    2.23196900    2.12494200
 H                 -1.52895900    0.91248200    0.98592400
 H                  0.15850800    1.39276200    1.21052200
 Pd                 1.21162500   -1.01686800   -0.33944000
 O                 -1.75791900   -0.92065800   -1.00910500
 C                 -1.15291000   -1.45526100   -1.95801900
 O                  0.12680900   -1.66919200   -1.96201400
 C                 -1.87622000   -1.88612400   -3.21771900
 H                 -2.87723300   -2.24469600   -2.96522900
 H                 -1.99178700   -1.01133900   -3.87100200
 H                 -1.31381900   -2.64972600   -3.75982000
 C                 -8.47319600    0.15652700    0.45676800
 C                 -7.16203400    0.11480300   -0.02817600
 C                 -6.61900900   -1.11378100   -0.46114600
 C                 -7.42449800   -2.25877100   -0.42119900
 C                 -8.72461600   -2.21222200    0.07720300
 C                 -9.24879000   -1.00053600    0.52345700
 H                 -8.89343300    1.10404900    0.77302500
 H                 -7.00625900   -3.19121700   -0.78471700
 H                 -9.32401000   -3.11746400    0.11136900
 H                -10.26229100   -0.94697800    0.91027200
 C                 -5.22411500   -1.32250300   -0.98945600
 O                 -4.99407900   -2.12595300   -1.88061500
 O                 -4.30111000   -0.61139400   -0.35719900
 H                 -3.38502200   -0.78797700   -0.74077700
 C                 -6.40184600    1.42153500   -0.09995200
 F                 -5.72510900    1.56093600   -1.26128900
 F                 -5.51351100    1.56766300    0.90778000
 F                 -7.24106900    2.48449400   -0.01859600
 
 104  
IN9b'  SCF Done:  E(RM06) =  -3378.08003484
C                  4.91985400    1.00094400   -0.57249900
 C                  6.10330700    1.87889800   -0.48279500
 C                  7.31347800    1.42936500   -1.03654400
 C                  6.06944300    3.14217000    0.13395400
 C                  8.46123400    2.21930200   -0.97488400
 H                  7.34960900    0.45396500   -1.51524100
 C                  7.21637100    3.92852400    0.19397800
 H                  5.14044500    3.50863000    0.56185400
 C                  8.41719400    3.47110700   -0.35908800
 H                  9.38889100    1.85527400   -1.40830300
 H                  7.17415400    4.90360300    0.67198400
 H                  9.31015300    4.08839500   -0.31086400
 C                  3.73854100    1.24861400   -0.05208400
 C                  2.60115900    1.68994600    0.49741900
 C                  1.68621800    2.66918000   -0.21113800
 O                  1.89421300    3.01567600   -1.36081600
 C                  0.55851700    3.24378300    0.62363700
 C                  1.04053800    4.42054300    1.49244400
 H                  0.13257500    2.46104100    1.26036200
 H                 -0.21939200    3.58523200   -0.06136200
 H                  0.19315500    4.83669500    2.04754000
 H                  1.80127200    4.11211300    2.21992500
 H                  1.46529500    5.21807300    0.87251400
 H                  2.40172100    1.48777300    1.54946900
 H                  5.06272700    0.05794500   -1.09618100
 P                  1.72812300   -2.82307600   -0.73328700
 P                 -0.48470400   -2.26635200    3.14975800
 C                  0.16590200   -3.09179300   -1.64937900
 C                 -2.16371000   -2.59524100    2.43298300
 C                 -1.09952500   -3.08525400   -1.01751800
 C                  0.21923100   -3.29797200   -3.03445800
 C                 -2.28810900   -2.85654900    1.05060800
 C                 -3.32857000   -2.63917900    3.20585300
 C                 -2.27780300   -3.32951900   -1.73561700
 O                 -1.10228100   -2.83644000    0.33073900
 C                 -0.94227200   -3.52063300   -3.76897700
 H                  1.17262000   -3.28946500   -3.54858100
 C                 -3.51759000   -3.11780700    0.43989800
 C                 -4.56929300   -2.91320200    2.62846800
 H                 -3.27526700   -2.45297600    4.27302100
 C                 -2.16927700   -3.54169100   -3.11625300
 C                 -3.65101000   -3.37283300   -1.06257000
 H                 -0.88756200   -3.68120300   -4.84143600
 C                 -4.65545600   -3.13991100    1.26079100
 H                 -5.46415600   -2.94034800    3.24412700
 H                 -3.07058200   -3.72420700   -3.69303100
 C                 -4.56499900   -2.28850100   -1.69093900
 C                 -4.28172300   -4.77237000   -1.28948000
 H                 -5.62497300   -3.33981300    0.81447000
 H                 -4.72307700   -2.47994000   -2.75800900
 H                 -5.54843900   -2.28335400   -1.20830400
 H                 -4.12635000   -1.29069200   -1.59073800
 H                 -4.39562600   -4.98353900   -2.35816400
 H                 -3.65963500   -5.56022400   -0.85089400
 H                 -5.27604900   -4.83271000   -0.83459200
 C                  1.80874300   -4.09102200    0.58814200
 H                  2.84006000   -4.13311900    0.94696000
 H                  1.14637200   -3.83141700    1.41649900
 H                  1.52387700   -5.06445900    0.17329000
 C                  3.07223400   -3.31142700   -1.88537500
 H                  3.99507100   -3.25130300   -1.30324200
 H                  2.92995000   -4.33115100   -2.25951700
 H                  3.14303100   -2.61273900   -2.72292200
 C                 -0.85340000   -2.07708400    4.96363100
 H                 -1.15430000   -3.03626800    5.39907900
 H                  0.08199400   -1.77625100    5.45044600
 H                 -1.61399600   -1.32140400    5.19321000
 C                 -0.28145900   -0.47045900    2.69291100
 H                 -1.10952900    0.14348000    3.06678800
 H                  0.66178200   -0.11213400    3.11784300
 H                 -0.22977300   -0.36863100    1.60489500
 Pd                 2.17585900   -0.62302800   -0.14925800
 O                 -0.42409500    0.55478100   -0.89215700
 C                  0.21950800    0.39308300   -1.95151000
 O                  1.39645600   -0.14006900   -1.98559900
 C                 -0.32629200    0.86070600   -3.28260300
 H                  0.06686800    0.25999100   -4.10604400
 H                 -1.41856400    0.83435600   -3.27115700
 H                 -0.00570100    1.89904500   -3.43316700
 O                  4.63327900   -2.31160800    0.84341300
 C                  4.03860900   -1.77027500    1.77939800
 O                  2.93818500   -1.07381700    1.68076900
 C                  4.53388200   -1.88367000    3.21537600
 H                  5.48855700   -2.41312600    3.24563400
 H                  4.64923100   -0.88870800    3.65837800
 H                  3.79661700   -2.42664700    3.81811500
 C                 -5.76223300    4.71019100    0.53931700
 C                 -4.61604000    4.03608100    0.10583800
 C                 -4.74746300    2.81487900   -0.58943500
 C                 -6.03204300    2.32587600   -0.85639100
 C                 -7.16890100    2.99525000   -0.40822900
 C                 -7.03297900    4.18862700    0.29856700
 H                 -5.65868100    5.65689600    1.05648900
 H                 -6.12120800    1.40322800   -1.41984500
 H                 -8.15438500    2.58777400   -0.61533300
 H                 -7.90985600    4.72464000    0.65004700
 C                 -3.60819400    1.96779300   -1.09570800
 O                 -3.68264300    1.36264800   -2.15566600
 O                 -2.58508000    1.90705500   -0.25915000
 H                 -1.82835800    1.35362400   -0.64093600
 C                 -3.27796700    4.69460000    0.36623800
 F                 -2.46271600    4.63527700   -0.71121400
 F                 -2.61428200    4.15288200    1.41128500
 F                 -3.42651000    6.01078800    0.65833200
 
 104  
IN10b'  SCF Done:  E(RM06) =  -3378.07849328 
O                 -4.08967700    2.60419600    0.72013100
 C                 -3.51006000    1.94571200    1.58632100
 O                 -2.36238400    1.33733500    1.43933500
 C                 -4.11638400    1.73581800    2.96847000
 H                 -3.36218800    1.86251700    3.75128500
 H                 -4.94018700    2.43560400    3.12702800
 H                 -4.50160700    0.71167600    3.04277700
 C                 -0.32227300    3.76069700    0.50268200
 C                 -0.86837800    4.93112100   -0.11897500
 C                 -1.57068100    5.86805600    0.66401500
 C                 -0.68499700    5.17519600   -1.49397000
 C                 -2.07194100    7.02847200    0.07986800
 H                 -1.71091300    5.67752000    1.72327500
 C                 -1.19655900    6.33609200   -2.06824600
 H                 -0.16069500    4.44072900   -2.09558100
 C                 -1.88748700    7.26510500   -1.28500600
 H                 -2.61025600    7.74780100    0.69066600
 H                 -1.05412700    6.51770200   -3.13006600
 H                 -2.28236700    8.17074200   -1.73756300
 C                  0.18371700    2.81825400    1.10346800
 C                  0.94517500    1.93153700    1.98138000
 C                  1.88884200    2.67656000    2.94401300
 O                  1.92350000    3.88813400    3.01306900
 C                  2.76399800    1.77256100    3.79826700
 C                  3.63430900    2.53025100    4.79770100
 H                  3.38088800    1.16685700    3.11966900
 H                  2.10810700    1.05254100    4.30916400
 H                  4.24227400    1.82972500    5.38048600
 H                  4.30840400    3.22426200    4.28593400
 H                  3.02382000    3.11520000    5.49352500
 H                  1.52738600    1.22566000    1.37806100
 H                  0.25645500    1.32135400    2.58250300
 P                 -2.82168500    0.34172900   -1.52582400
 P                  0.47768800   -2.75347400   -0.98353500
 C                 -4.01013500   -0.73916500   -0.64329200
 C                 -0.66309800   -4.07169500   -0.34285200
 C                 -3.69535200   -2.04891800   -0.20956700
 C                 -5.30156300   -0.24943000   -0.40438900
 C                 -2.01815800   -3.76015700   -0.09388200
 C                 -0.24915300   -5.38621300   -0.10449500
 C                 -4.66462100   -2.88021400    0.36915000
 O                 -2.39688800   -2.45654400   -0.38667800
 C                 -6.26544600   -1.04582800    0.20839900
 H                 -5.55509200    0.76431000   -0.68657400
 C                 -2.92322100   -4.69259100    0.42089700
 C                 -1.13667200   -6.34877600    0.37895700
 H                  0.78172700   -5.66683000   -0.29119700
 C                 -5.94502100   -2.34849600    0.57201000
 C                 -4.36884500   -4.32950400    0.76340600
 H                 -7.26164500   -0.65355400    0.38916400
 C                 -2.45275700   -5.99534700    0.64755900
 H                 -0.79655900   -7.36519600    0.55728900
 H                 -6.70702300   -2.97140000    1.03026600
 C                 -4.58541700   -4.50415400    2.28987800
 C                 -5.33570300   -5.26918900   -0.00387600
 H                 -3.13293900   -6.74231600    1.04548800
 H                 -5.61662100   -4.26503100    2.57248500
 H                 -4.38915100   -5.53730500    2.59655200
 H                 -3.91642500   -3.84893400    2.85795700
 H                 -6.37993300   -5.04287200    0.23620400
 H                 -5.20542600   -5.16637100   -1.08653900
 H                 -5.15902200   -6.31670800    0.26080600
 C                 -2.08404100   -0.64255600   -2.88753700
 H                 -1.59258800    0.05633500   -3.56947500
 H                 -1.33948700   -1.34533500   -2.50880800
 H                 -2.87279600   -1.18246600   -3.42341900
 C                 -3.84843400    1.57161200   -2.42926400
 H                 -3.17274200    2.12979800   -3.08534800
 H                 -4.61871900    1.08418700   -3.03705500
 H                 -4.29391400    2.27195500   -1.72088500
 C                  2.06947400   -3.68041900   -1.23295500
 H                  1.95231000   -4.43026400   -2.02315500
 H                  2.80901500   -2.95265000   -1.58502300
 H                  2.45964400   -4.16387800   -0.32955700
 C                  0.86516500   -1.88421400    0.62035400
 H                  1.16896200   -2.58458200    1.40710900
 H                  1.67044600   -1.16849200    0.44010600
 H                 -0.01673600   -1.32901700    0.95377300
 Pd                -1.34085100    1.61586500   -0.29120900
 O                  1.52435400    0.95005600   -1.08754300
 C                  0.94785400    1.47104100   -2.06577100
 O                 -0.28297100    1.85778100   -2.05290000
 C                  1.69952800    1.71996800   -3.35952300
 H                  2.37800500    0.88506100   -3.55601600
 H                  1.01752200    1.86599000   -4.20013100
 H                  2.30744800    2.62684700   -3.24509000
 C                  7.72274700   -1.56026200    0.39958700
 C                  6.39518200   -1.20817500    0.13647600
 C                  6.01944200   -0.83265100   -1.17016800
 C                  6.98463400   -0.85494900   -2.18382100
 C                  8.30926300   -1.19126700   -1.91151300
 C                  8.68057300   -1.53923200   -0.61388600
 H                  8.00491500   -1.86401700    1.40102600
 H                  6.67726200   -0.59553400   -3.19142900
 H                  9.04457100   -1.18578200   -2.71108300
 H                  9.70837400   -1.80817900   -0.38818300
 C                  4.63377800   -0.41526700   -1.58837600
 O                  4.15546500   -0.76502300   -2.65801600
 O                  4.04351300    0.39480000   -0.72352700
 H                  3.08991600    0.59997100   -1.01051800
 C                  5.40659700   -1.29019400    1.27803600
 F                  4.23335500   -1.85060100    0.90347100
 F                  5.12723400   -0.08114300    1.81660100
 F                  5.88476900   -2.05184100    2.29191700

104  
TS10b  SCF Done:  E(RM06) =  -3378.07312401 
C                 -0.37390900    2.57950200   -0.30139900
 C                 -1.23714800    2.90364300   -1.44706600
 C                 -0.68324400    3.39596000   -2.64748700
 C                 -2.63821100    2.85418200   -1.31256000
 C                 -1.51391400    3.81242500   -3.68743000
 H                  0.39522200    3.49634200   -2.72730800
 C                 -3.46046800    3.24958900   -2.36638400
 H                 -3.06192000    2.49581200   -0.37875800
 C                 -2.90333500    3.73101200   -3.55507400
 H                 -1.07518800    4.20769000   -4.60027600
 H                 -4.54030000    3.19478100   -2.25467700
 H                 -3.54812400    4.05399600   -4.36851200
 C                  0.81916500    1.98999100   -0.32129700
 C                  2.14976900    1.85701900   -0.38869000
 C                  3.00641000    2.99420300   -0.78491100
 O                  2.56035700    4.08108800   -1.14359400
 H                 -0.86797400    3.13629700    0.84968300
 C                  4.50821500    2.71922500   -0.74027500
 C                  5.36264200    3.90354400   -1.18126900
 H                  4.70339000    1.83528300   -1.36579300
 H                  4.76644000    2.40201200    0.28004500
 H                  6.42766200    3.64887400   -1.13327300
 H                  5.12701400    4.20323900   -2.20799500
 H                  5.18994300    4.77411500   -0.54020700
 H                  2.63064900    0.91570800   -0.14745900
 Pd                -0.43608500    0.39646700    0.66038300
 O                  1.78541600   -0.44026000    2.35818000
 C                  1.46495500    0.70710700    2.76684300
 O                  0.39397400    1.30779900    2.40505700
 C                  2.34904200    1.42465500    3.76811700
 H                  3.38523800    1.38264400    3.41709800
 H                  2.03857700    2.46135200    3.91150200
 H                  2.30681700    0.89774500    4.72957200
 O                 -1.39227700    3.75347900    1.79235600
 C                 -2.25635200    3.02510000    2.42009600
 O                 -2.65405700    1.90135100    2.06185500
 C                 -2.78005000    3.65158800    3.70813600
 H                 -2.97860700    4.71881100    3.56777700
 H                 -3.68730600    3.14334900    4.04531900
 H                 -2.01326100    3.56276000    4.48839000
 P                 -0.64959400   -0.77940400   -1.37830900
 P                 -1.53976500   -1.15883400    2.17660200
 C                 -2.28390900   -0.97942500   -2.18730700
 C                 -3.36404600   -1.34804900    2.01963100
 C                 -3.30566500   -1.57776400   -1.44702700
 C                 -2.60497400   -0.50470000   -3.46665800
 C                 -3.88174300   -1.76778200    0.79344300
 C                 -4.28624900   -1.04223000    3.03014300
 C                 -4.62968500   -1.68434000   -1.87660700
 O                 -2.95448800   -2.04809400   -0.19636000
 C                 -3.91097900   -0.62204000   -3.94430300
 H                 -1.85310800   -0.01956900   -4.07924900
 C                 -5.24368700   -1.87611200    0.50323300
 C                 -5.65533000   -1.15962100    2.78866900
 H                 -3.94593800   -0.68649800    3.99557900
 C                 -4.91419800   -1.19147700   -3.15521600
 C                 -5.63628500   -2.33301500   -0.91229100
 H                 -4.15475300   -0.24730400   -4.93401900
 C                 -6.13104600   -1.56296500    1.53831700
 H                 -6.36076300   -0.91577100    3.57770100
 H                 -5.92534500   -1.24398500   -3.54505100
 C                 -7.08534900   -1.95530200   -1.25687900
 C                 -5.48985000   -3.87840600   -0.99970200
 H                 -7.20171500   -1.62438500    1.37422800
 H                 -7.34764000   -2.30462800   -2.26060200
 H                 -7.78470400   -2.43595700   -0.56564500
 H                 -7.24791300   -0.87295600   -1.21425900
 H                 -5.73136900   -4.22690600   -2.01057600
 H                 -4.47128100   -4.20160200   -0.76318200
 H                 -6.17349200   -4.36487200   -0.29448200
 C                  0.02880000   -2.48956500   -1.23213000
 H                  1.03423700   -2.44130900   -0.80205600
 H                 -0.60309600   -3.11463000   -0.60238200
 H                  0.08956200   -2.94074800   -2.22878800
 C                  0.42664000   -0.12317000   -2.71640000
 H                  1.46350400   -0.15581700   -2.37325500
 H                  0.33202800   -0.75663700   -3.60514000
 H                  0.17567500    0.90722700   -2.97399600
 C                 -0.91594300   -2.89701200    2.24886600
 H                 -1.23168600   -3.47033400    1.37558300
 H                  0.17697800   -2.87414900    2.29077100
 H                 -1.30370000   -3.39136400    3.14656400
 C                 -1.31110000   -0.62016900    3.91715500
 H                 -0.25461900   -0.72377000    4.17193800
 H                 -1.61098000    0.42300900    4.02399900
 H                 -1.89232300   -1.25856200    4.59064700
 C                  7.00181000   -2.53513700   -1.46859200
 C                  5.91652800   -1.98341200   -0.78007100
 C                  6.12464800   -1.38114300    0.47964300
 C                  7.42500600   -1.32232400    0.99395600
 C                  8.49889800   -1.88821100    0.30946100
 C                  8.28496100   -2.50270100   -0.92292900
 H                  6.84427000   -2.98134600   -2.44356500
 H                  7.57731900   -0.82800200    1.94759200
 H                  9.49699500   -1.84315000    0.73560700
 H                  9.11292800   -2.94365500   -1.47025500
 C                  5.04922500   -0.76638900    1.33703000
 O                  5.24267900    0.25792800    1.97498700
 O                  3.93227300   -1.47619700    1.36029100
 H                  3.20364300   -0.99927300    1.88153600
 C                  4.56622700   -2.01714400   -1.46179000
 F                  3.91480700   -0.82814700   -1.36694700
 F                  3.73878700   -2.96525700   -0.97174600
 F                  4.68648000   -2.27208200   -2.78692200
 
 104  
IN12b  SCF Done:  E(RM06) =  -3378.10419370
C                  3.24526000    1.59955200   -0.54324100
 C                  2.66030800    1.92282800   -1.85881600
 C                  3.47202700    2.40591300   -2.90605700
 C                  1.28475100    1.75491800   -2.10251100
 C                  2.92231500    2.71457700   -4.14889800
 H                  4.53776400    2.53309300   -2.73468900
 C                  0.73614500    2.06660200   -3.34840500
 H                  0.64339600    1.40484300   -1.29860300
 C                  1.55308100    2.54435900   -4.37604900
 H                  3.56583600    3.08569000   -4.94309700
 H                 -0.33031000    1.93018400   -3.51037900
 H                  1.12651700    2.78271000   -5.34714700
 C                  4.32794300    2.06313700   -0.00920800
 C                  5.41466800    2.53099200    0.60641600
 C                  6.74754900    1.91091500    0.48834900
 O                  6.96222500    0.85939000   -0.11461300
 C                  7.88240600    2.65988800    1.18424600
 C                  9.24172600    1.97853900    1.06025600
 H                  7.60264900    2.78852600    2.24041700
 H                  7.91478700    3.67900100    0.77101000
 H                 10.01314000    2.56056600    1.57725500
 H                  9.22165800    0.97402100    1.49561000
 H                  9.53729100    1.87379600    0.01129900
 Pd                 2.32336700    0.32693400    0.82565000
 O                 -0.41707600    1.74378500    0.94071500
 C                  0.42549500    2.46581600    1.52982200
 O                  1.64038900    2.12737500    1.74267700
 C                  0.03169600    3.85257000    2.01944700
 H                 -0.99974900    3.85705800    2.38338800
 H                  0.70814700    4.20578700    2.80099500
 H                  0.08886700    4.54947000    1.17380200
 O                 -2.53776300   -1.01083400   -3.10604600
 C                 -3.24674200    0.11614600   -3.34464000
 O                 -2.71873900    1.18431800   -3.57796900
 C                 -4.72818000   -0.13537100   -3.28149600
 H                 -4.99291600   -1.04551100   -3.82886400
 H                 -5.01314600   -0.27293200   -2.23339300
 H                 -5.26415600    0.72151200   -3.69297100
 P                  3.25875600   -1.45203300   -0.38224600
 P                  1.22083900   -0.88146100    2.68747200
 C                  2.02196600   -2.37876200   -1.38259400
 C                 -0.33603900   -1.77611000    2.29338300
 C                  0.93931000   -2.97778800   -0.72785400
 C                  2.04844300   -2.45198700   -2.78249600
 C                 -0.30842500   -2.67078200    1.22054800
 C                 -1.57678400   -1.54004800    2.90003600
 C                 -0.12093800   -3.61015300   -1.38300700
 O                  0.93454700   -2.89585500    0.65030700
 C                  1.01240700   -3.08409100   -3.47160400
 H                  2.86162500   -2.00082200   -3.34004600
 C                 -1.43648900   -3.29506300    0.68668900
 C                 -2.72492200   -2.16533700    2.41298000
 H                 -1.65906000   -0.84606600    3.72989100
 C                 -0.06426100   -3.64722700   -2.78133900
 C                 -1.23640000   -4.22491100   -0.52109300
 H                  1.03884300   -3.13020700   -4.55652600
 C                 -2.65862200   -3.02005800    1.31046800
 H                 -3.68711400   -1.95456400    2.86816700
 H                 -0.86395700   -4.11721400   -3.34345000
 C                 -2.53615700   -4.41015600   -1.32047900
 C                 -0.75791700   -5.61243700   -0.00836200
 H                 -3.57461600   -3.45962600    0.93106800
 H                 -2.37939500   -5.09605400   -2.15942400
 H                 -3.31433000   -4.85766600   -0.69433500
 H                 -2.90765900   -3.45845100   -1.71367400
 H                 -0.57106000   -6.28775300   -0.85150200
 H                  0.16614400   -5.53055700    0.57297100
 H                 -1.52361300   -6.06445800    0.63273400
 C                  4.11866000   -2.74803000    0.61494300
 H                  4.86048500   -2.26682300    1.26064800
 H                  3.41117300   -3.30188100    1.23152500
 H                  4.62979200   -3.44946200   -0.05340400
 C                  4.57601900   -1.03361900   -1.59223600
 H                  4.95867300   -1.94908200   -2.05727400
 H                  4.20434500   -0.36030000   -2.36742700
 H                  5.38916900   -0.52151300   -1.06698600
 C                  2.21204200   -2.11968600    3.64706700
 H                  2.39785400   -3.01550900    3.05196700
 H                  3.17472200   -1.67582200    3.92329800
 H                  1.67804700   -2.41304500    4.55759400
 C                  0.73517800    0.26876000    4.04408400
 H                  1.61475200    0.84994400    4.33557200
 H                 -0.03506000    0.96286000    3.70323800
 H                  0.36632200   -0.28229500    4.91582100
 H                 -1.59381400   -0.75975200   -3.08502200
 H                  5.33394200    3.41747100    1.23703800
 C                 -7.58616200    2.16937500    0.48555900
 C                 -6.32409100    1.57598400    0.58134200
 C                 -5.16986600    2.33514900    0.29707300
 C                 -5.31829400    3.68095000   -0.06001400
 C                 -6.58128600    4.26164000   -0.17114700
 C                 -7.71856800    3.50325400    0.09944600
 H                 -8.46860100    1.58764500    0.72551100
 H                 -4.42800000    4.26632500   -0.26208100
 H                 -6.67270700    5.30384400   -0.46389300
 H                 -8.70752800    3.94585900    0.02310300
 C                 -3.78084400    1.74792700    0.30188700
 O                 -3.52505000    0.64852100   -0.15797900
 O                 -2.89188000    2.58418400    0.82375900
 H                 -1.94944800    2.19396800    0.79572600
 C                 -6.25311700    0.13484100    1.03409900
 F                 -5.28868900   -0.06447300    1.96037500
 F                 -6.02899300   -0.73205000    0.02092800
 F                 -7.41826000   -0.25887400    1.60868200
 
 104  
TS11b  SCF Done:  E(RM06) =  -3378.06142566
Pd                 1.68093900   -0.59518400   -0.14357600
 O                 -1.24811600   -3.56025800   -0.79396600
 C                 -0.12286500   -3.02722000   -0.77118800
 O                  0.02354500   -1.81350000   -0.33660000
 C                  1.05305700   -3.83121500   -1.28771300
 H                  1.92502200   -3.21625800   -1.51956100
 H                  1.31859200   -4.55500700   -0.51197400
 H                  0.74257100   -4.39005400   -2.17585500
 O                  4.92891500   -2.57700200   -0.55706100
 C                  4.99317400   -2.36829600   -1.88207700
 O                  4.06200800   -1.93840800   -2.54098700
 C                  6.34454500   -2.73631100   -2.44044300
 H                  7.13983400   -2.23057600   -1.88283400
 H                  6.50482100   -3.81478400   -2.32882800
 H                  6.39717600   -2.46798600   -3.49646100
 C                  0.87673200   -0.54557500    2.51494000
 C                 -0.20139600    0.26065400    2.97812700
 C                  0.00389900    1.27326800    3.94164200
 C                 -1.51256500    0.04302400    2.49395400
 C                 -1.06323800    2.04251300    4.39877600
 H                  1.00459300    1.44103600    4.32866100
 C                 -2.57144800    0.81517400    2.96325500
 H                 -1.68143400   -0.72796000    1.74937600
 C                 -2.35519700    1.81732100    3.91484300
 H                 -0.88681400    2.81603000    5.14240800
 H                 -3.56796900    0.63877500    2.56925400
 H                 -3.18666400    2.41658900    4.27696100
 C                  1.77691600   -1.30571500    2.14551600
 C                  2.76895100   -2.25284300    1.77500200
 C                  2.47737500   -3.66850100    1.80204700
 O                  1.33810400   -4.15573900    1.86702400
 C                  3.68105900   -4.62604900    1.74127100
 C                  3.60060200   -5.69839700    2.83345000
 H                  4.62850900   -4.07862700    1.80450600
 H                  3.66672000   -5.11711600    0.75708000
 H                  4.40636700   -6.43470100    2.72718100
 H                  3.68059300   -5.25268300    3.83287900
 H                  2.64058200   -6.21961900    2.77611500
 H                  3.79952100   -1.97346000    1.96803700
 H                  4.02127900   -2.37277400   -0.21330700
 P                  3.39547400    0.99734400    0.28684100
 P                  0.96056600    0.17517400   -2.26114500
 C                  2.75619200    2.59387100    0.93273500
 C                 -0.21819600    1.56919600   -2.08114100
 C                  1.83348900    3.28089100    0.14048400
 C                  3.05450000    3.13544400    2.19092400
 C                  0.24500800    2.73301200   -1.46291400
 C                 -1.57423800    1.52151700   -2.43143000
 C                  1.14537100    4.42627800    0.54236500
 O                  1.58289600    2.73760800   -1.10505000
 C                  2.41620400    4.30289300    2.61370900
 H                  3.76132700    2.64414100    2.85076600
 C                 -0.55178600    3.83384800   -1.14990800
 C                 -2.40085200    2.61178900   -2.15447800
 H                 -1.99975800    0.63192000   -2.88106200
 C                  1.46110000    4.93047900    1.80900700
 C                  0.12108100    5.02150500   -0.43921900
 H                  2.64882300    4.71664600    3.59052700
 C                 -1.90024500    3.74945400   -1.51641200
 H                 -3.45473000    2.55803500   -2.40577900
 H                  0.95833800    5.81687600    2.18086100
 C                 -0.90188000    5.91616900    0.27806700
 C                  0.87791200    5.87436500   -1.49606200
 H                 -2.57655200    4.56775900   -1.29331000
 H                 -0.40156000    6.75885200    0.76606400
 H                 -1.60980200    6.34487700   -0.43817700
 H                 -1.46754400    5.36346100    1.03556200
 H                  1.39373000    6.71128000   -1.01117200
 H                  1.62386300    5.28159200   -2.03498600
 H                  0.17316800    6.28226600   -2.22968500
 C                  0.03385000   -1.07352200   -3.23740600
 H                  0.69709900   -1.91599200   -3.45149700
 H                 -0.84330000   -1.43889400   -2.70396200
 H                 -0.27548800   -0.62558200   -4.18777800
 C                  2.19468200    0.73450200   -3.51169700
 H                  2.65886200    1.67667900   -3.22338100
 H                  2.96141300   -0.03744000   -3.62205200
 H                  1.68041100    0.87838800   -4.46836400
 C                  4.52558100    1.48372500   -1.09242000
 H                  5.41899000    1.95823200   -0.67260900
 H                  4.81804200    0.59868500   -1.66363000
 H                  4.03962500    2.19471500   -1.76049900
 C                  4.62677300    0.48313500    1.55446200
 H                  5.19128600   -0.37086900    1.17095500
 H                  5.32558500    1.30582100    1.73894300
 H                  4.14157700    0.19996500    2.49023200
 C                 -7.18228100   -0.15326000    0.15036500
 C                 -5.97115400   -0.72813500   -0.25096200
 C                 -5.76392000   -2.11265900   -0.08707600
 C                 -6.79939700   -2.88779100    0.44888100
 C                 -7.99702000   -2.30836400    0.86289700
 C                 -8.18766400   -0.93478100    0.71765000
 H                 -7.34239600    0.90912400    0.00602200
 H                 -6.64313100   -3.95748200    0.54055500
 H                 -8.77881600   -2.92917300    1.29149600
 H                 -9.11871900   -0.47084100    1.03040000
 C                 -4.50867500   -2.86268100   -0.46923300
 O                 -4.56849600   -3.95504300   -1.00677000
 O                 -3.39889200   -2.23845400   -0.10741400
 H                 -2.56674900   -2.77296000   -0.36768200
 C                 -4.93742200    0.17591200   -0.88123100
 F                 -4.35125200   -0.38450400   -1.96519600
 F                 -3.95653500    0.53716000   -0.02866500
 F                 -5.50000000    1.33672300   -1.31979800
 
  72    
TS12a  SCF Done:  E(RM06) =  -2163.42102833
C                 -3.60946300    0.77343000    0.05274900
 C                 -3.07862200    2.14893800    0.07548700
 C                 -1.69252400    2.37610900    0.01809000
 C                 -3.95147900    3.24752500    0.16598400
 C                 -1.19488500    3.67811800    0.06512400
 H                 -1.02057200    1.52417100   -0.07076600
 C                 -3.44586600    4.54524200    0.19877900
 H                 -5.02284300    3.08058500    0.20696500
 C                 -2.06623200    4.76618900    0.15336800
 H                 -0.12117400    3.84036500    0.02025200
 H                 -4.13139300    5.38623100    0.26371300
 H                 -1.67479400    5.77974000    0.18145000
 C                 -2.95109100   -0.50553400    0.02864900
 C                 -4.09225000   -1.40316400   -0.18748100
 C                 -5.22589700   -0.68163800   -0.36299200
 O                 -4.97072400    0.65868400   -0.20862900
 H                 -3.20808600    0.14692300    1.14660100
 C                 -6.64661800   -1.05096400   -0.63355000
 C                 -7.59715400   -0.70565000    0.52608200
 H                 -6.68086500   -2.12561000   -0.84224200
 H                 -6.98164800   -0.53637900   -1.54439700
 H                 -8.62332000   -0.99546900    0.27471700
 H                 -7.30828600   -1.23365300    1.44181000
 H                 -7.59013900    0.36887400    0.73650500
 H                 -4.02751800   -2.48201300   -0.23379700
 Pd                -0.91971600   -1.04305200    0.16154800
 P                  0.52733900   -1.49796600    1.99982100
 P                  0.29943900   -1.50768700   -1.84971400
 C                  2.01106400   -0.40069800    2.20388100
 C                  1.74956500   -0.41727400   -2.23968200
 C                  2.84696700   -0.17872900    1.09786900
 C                  2.30807600    0.32103300    3.37012300
 C                  2.70997800   -0.18771000   -1.24157000
 C                  1.90725400    0.29481600   -3.43870000
 C                  3.92009900    0.71943900    1.09445700
 O                  2.56219800   -0.88686900   -0.05659900
 C                  3.37233900    1.22359500    3.40523400
 H                  1.69545300    0.19479700    4.25669200
 C                  3.77622800    0.70901600   -1.37144300
 C                  2.96134100    1.19436300   -3.60645000
 H                  1.19393100    0.16268200   -4.24554900
 C                  4.16809900    1.42662300    2.27657100
 C                  4.75356100    0.82746100   -0.19183800
 H                  3.58059100    1.77644300    4.31750500
 C                  3.88487900    1.40483800   -2.58102200
 H                  3.06169600    1.73884900   -4.54169600
 H                  4.98480300    2.13936200    2.32406200
 C                  5.56512700    2.13180100   -0.24450700
 C                  5.74328100   -0.37102500   -0.24445900
 H                  4.69207400    2.11415000   -2.73106400
 H                  6.26868500    2.18438700    0.59244300
 H                  6.16445000    2.17875900   -1.15923000
 H                  4.92111600    3.01741800   -0.20923200
 H                  6.43426700   -0.33270200    0.60605200
 H                  5.21520500   -1.32891500   -0.21006800
 H                  6.33120600   -0.33967900   -1.16947400
 C                  1.33051200   -3.18133800    2.01248900
 H                  0.54682600   -3.94606300    1.96652600
 H                  1.96807400   -3.29471200    1.13210900
 H                  1.93581400   -3.34415800    2.91249800
 C                 -0.17298600   -1.51331100    3.72380900
 H                 -0.98482100   -2.24958000    3.73071500
 H                  0.55242000   -1.78710700    4.50043300
 H                 -0.61374500   -0.53972500    3.96238200
 C                  1.08422600   -3.19497500   -1.97599800
 H                  1.83696800   -3.31553100   -1.19266900
 H                  0.31036100   -3.95615300   -1.82464100
 H                  1.55906300   -3.35800200   -2.95120800
 C                 -0.62597300   -1.50391300   -3.46245000
 H                 -0.01554300   -1.77911600   -4.33175400
 H                 -1.44055000   -2.23056800   -3.36476900
 H                 -1.08355300   -0.52363500   -3.63152600
 
 72    
IN12a  SCF Done:  E(RM06) =  -2163.51492106
 C                 -3.05861000   -0.17755600   -1.04849400
 C                 -2.44333500   -1.32008800   -1.61773000
 C                 -4.14094500   -0.06496600   -0.06225800
 C                 -1.90451300   -0.86866000   -2.88716000
 C                 -2.21072700    0.44846300   -3.02238900
 O                 -2.93881300    0.88635100   -1.94444400
 C                 -1.88455600    1.46830700   -4.06271200
 C                 -4.89283000    1.11876000    0.05999100
 C                 -5.91955400    1.21873800    0.99967000
 C                 -6.22782300    0.14228800    1.83369600
 C                 -5.49413500   -1.04299800    1.71336800
 C                 -4.46558900   -1.14759100    0.78115200
 H                 -4.66968500    1.95784500   -0.59030000
 H                 -6.48526000    2.14453700    1.07429000
 H                 -7.02931100    0.22167500    2.56328400
 H                 -5.72560900   -1.89334800    2.35041400
 H                 -3.89836500   -2.07105000    0.70782800
 C                 -0.95623900    2.58720400   -3.55833100
 H                 -1.42033100    3.13940700   -2.73417100
 H                 -0.73749400    3.29958000   -4.36271100
 H                 -2.81498200    1.91633800   -4.44039500
 H                 -1.41813000    0.94920700   -4.90784600
 H                 -2.69872900   -2.34780500   -1.39093700
 H                 -1.34676900   -1.46424300   -3.59819700
 H                 -0.00795900    2.17569200   -3.19489500
 Pd                -1.05325300   -0.66434600    0.04222400
 P                 -0.44200400    1.20686200    1.41268800
 P                  0.49470700   -2.44688800    0.44392600
 C                  1.14896500    2.03415900    0.94277700
 C                  2.22614900   -2.16177700   -0.14921000
 C                  2.29659300    1.24688500    0.75889400
 C                  1.27150500    3.40314800    0.66223400
 C                  2.86339600   -0.95687000    0.18757100
 C                  2.92198300   -3.02633300   -1.00738900
 C                  3.52206700    1.74593800    0.30365900
 O                  2.18063600   -0.10400700    1.03660100
 C                  2.47785400    3.93628900    0.20565700
 H                  0.41649900    4.06009500    0.78185700
 C                  4.11987800   -0.57596100   -0.29596200
 C                  4.17818600   -2.68022800   -1.50766100
 H                  2.47814100   -3.97069900   -1.30491700
 C                  3.59150200    3.11530100    0.02274700
 C                  4.69659400    0.76209900    0.19037500
 H                  2.54977700    4.99844200   -0.01255700
 C                  4.76935700   -1.46450000   -1.16062800
 H                  4.69870800   -3.36089100   -2.17604800
 H                  4.51719800    3.55059900   -0.33848100
 C                  5.79993500    1.28753500   -0.74227300
 C                  5.30591000    0.55336200    1.60616600
 H                  5.74297700   -1.21376000   -1.56793800
 H                  6.20685800    2.23183500   -0.36703700
 H                  6.63775200    0.58458900   -0.78798900
 H                  5.43184800    1.45163300   -1.76101300
 H                  5.70177500    1.49948700    1.99385700
 H                  4.55836500    0.18246800    2.31433400
 H                  6.12554300   -0.17372100    1.56521700
 C                 -0.15756200    0.86452600    3.22000800
 H                 -1.07208500    0.43520100    3.64462200
 H                  0.64779000    0.13484600    3.33647700
 H                  0.10316800    1.77284400    3.77599100
 C                 -1.60873200    2.64128700    1.55643600
 H                 -2.55397600    2.25444500    1.95161800
 H                 -1.25096400    3.43487400    2.22347800
 H                 -1.81602900    3.06201500    0.56742900
 C                  0.78443100   -2.89989300    2.22642800
 H                  1.17520500   -2.03577900    2.76983400
 H                 -0.17298400   -3.18144800    2.67953800
 H                  1.48892200   -3.73356800    2.33121300
 C                  0.11536800   -4.13383400   -0.23393200
 H                  0.85823300   -4.89622600    0.02984800
 H                 -0.85241400   -4.43933700    0.18032200
 H                  0.00966900   -4.09243300   -1.32299700
 
104    
TS9b  SCF Done:  E(RM06) =  -3378.07768126
C                  0.05702700    2.36970600    0.46188100
 C                  0.14164100    1.22903700    1.05237900
 C                 -0.56079600    3.42605700   -0.28249800
 C                  1.36557500    0.91959300    1.85170800
 C                  2.28944200    2.09643600    1.67410800
 O                  1.87768500    3.03758700    0.98437500
 C                  3.65697800    2.10407700    2.29598100
 C                 -1.89717300    3.77811900    0.00346500
 C                 -2.52127700    4.77404600   -0.74557400
 C                 -1.82318000    5.44686800   -1.75132300
 C                 -0.49143400    5.11492500   -2.02290800
 C                  0.13723200    4.10440500   -1.30278500
 H                 -2.42851900    3.25390100    0.79373100
 H                 -3.55423200    5.03370500   -0.53094600
 H                 -2.31261200    6.23272400   -2.32062200
 H                  0.05479200    5.64247300   -2.80000300
 H                  1.17186300    3.84681400   -1.50468500
 C                  4.51576100    3.32142700    1.96097100
 H                  4.69270000    3.39175800    0.88366100
 H                  5.48802100    3.23502300    2.45602000
 H                  4.15451200    1.17628200    1.98541200
 H                  3.51251100    1.99964900    3.38142400
 H                  1.12200300    0.78039800    2.91464100
 H                  1.84700200   -0.02843500    1.53878300
 H                  4.04204200    4.25166000    2.29039700
 Pd                -1.35045600   -0.22360100    1.13275100
 O                  2.57695800   -1.78767200    0.97514300
 C                  1.95705200   -2.89564100    1.20713400
 O                  0.74153700   -2.98134800    1.46580000
 C                  2.81220600   -4.16244100    1.13859400
 H                  2.20552300   -5.05546700    1.30852000
 H                  3.29998800   -4.22467800    0.15892900
 H                  3.60787700   -4.11984900    1.89269300
 O                 -3.22449100    1.88779100    2.35801700
 C                 -2.46479700    1.45890600    3.23507600
 O                 -1.60377500    0.49643800    3.09133000
 C                 -2.45894800    2.08100100    4.63025200
 H                 -3.41661700    2.56799800    4.83217600
 H                 -2.24373400    1.33679900    5.40255000
 H                 -1.67109700    2.84404900    4.67526500
 P                 -0.82555700   -0.91099600   -1.05390000
 P                 -2.99754200   -1.89733800    1.69005100
 C                 -2.04527900   -0.23761800   -2.25620600
 C                 -4.67862300   -1.56487600    1.01824500
 C                 -3.38341300   -0.60987200   -2.08569100
 C                 -1.75922300    0.68328300   -3.27179800
 C                 -4.78060400   -1.32493800   -0.35588100
 C                 -5.83809200   -1.39325500    1.78541900
 C                 -4.44782900   -0.09591200   -2.82781500
 O                 -3.62962500   -1.53389100   -1.08908900
 C                 -2.79394800    1.20808400   -4.04926000
 H                 -0.73854600    1.00830900   -3.44544100
 C                 -5.93263900   -0.86649000   -0.99619900
 C                 -7.02202900   -0.97064500    1.17758500
 H                 -5.81751600   -1.56226500    2.85704400
 C                 -4.12115400    0.83308100   -3.82368800
 C                 -5.86129100   -0.61870200   -2.51352200
 H                 -2.56604700    1.92621000   -4.83161600
 C                 -7.06549100   -0.69406400   -0.19153900
 H                 -7.91593400   -0.83558200    1.77973400
 H                 -4.90278300    1.27212000   -4.43474900
 C                 -6.94960900    0.36113300   -2.98173500
 C                 -6.06022700   -1.97495600   -3.24736700
 H                 -7.99345900   -0.33989700   -0.62805900
 H                 -6.89803300    0.50982200   -4.06488200
 H                 -7.94658300   -0.03735600   -2.76922900
 H                 -6.85672000    1.33736200   -2.49382800
 H                 -5.98469400   -1.83612200   -4.33212300
 H                 -5.30686500   -2.70982400   -2.94603100
 H                 -7.04930500   -2.38941900   -3.02001000
 C                 -0.74138600   -2.71219600   -1.43903900
 H                 -0.16730600   -3.20425100   -0.64942200
 H                 -1.73907000   -3.14683200   -1.49998200
 H                 -0.23976600   -2.84548700   -2.40380400
 C                  0.81643700   -0.35935500   -1.66429000
 H                  0.96876700   -0.69263900   -2.69645600
 H                  0.92675000    0.72445700   -1.60743100
 H                  1.57534200   -0.82551400   -1.02507000
 C                 -2.62505000   -3.66105300    1.29010500
 H                 -2.79554500   -3.86830500    0.23265400
 H                 -1.57260900   -3.85151600    1.52552600
 H                 -3.26872700   -4.32087600    1.88230300
 C                 -3.24011000   -1.99552400    3.51086700
 H                 -2.27078400   -2.21851600    3.96657500
 H                 -3.59330600   -1.04613900    3.91531300
 H                 -3.94471800   -2.79467400    3.76530400
 C                  8.71335500   -0.00975300   -1.18228500
 C                  7.38884900   -0.24706200   -0.79809300
 C                  6.76944100   -1.46862000   -1.13700600
 C                  7.49709900   -2.40430500   -1.88234300
 C                  8.82112300   -2.17022000   -2.24790200
 C                  9.43385600   -0.96978900   -1.89162300
 H                  9.17891700    0.93706600   -0.93410700
 H                  7.00005400   -3.32591100   -2.16612700
 H                  9.36821400   -2.92027300   -2.81235100
 H                 10.46370300   -0.77044200   -2.17375100
 C                  5.35551000   -1.86731400   -0.77518900
 O                  4.66824700   -2.50580600   -1.56301600
 O                  5.00419600   -1.51931500    0.44254200
 H                  3.98218200   -1.73910600    0.63414000
 C                  6.66819200    0.85861700   -0.05917800
 F                  6.58704800    0.64277100    1.27341600
 F                  5.40870000    1.05216800   -0.51568000
 F                  7.30590900    2.04905900   -0.20416800
 
104   
IN11b  SCF Done:  E(RM06) =  -3378.09198216
 C                 -0.63991800    1.33393500    1.65947500
 C                 -0.23969100    1.49535000    0.38402900
 C                 -0.09902100    0.76966900    2.89451500
 C                 -1.36034900    2.17102700   -0.34156400
 C                 -2.36910800    2.39536700    0.68624200
 O                 -1.98926500    1.88762100    1.81064800
 C                 -3.71744600    3.00327300    0.57054600
 C                  1.29359400    0.74473600    3.09834400
 C                  1.81899400    0.17779300    4.25856900
 C                  0.97373700   -0.35417100    5.23588800
 C                 -0.40985100   -0.31453600    5.04744000
 C                 -0.94572300    0.24060900    3.88632600
 H                  1.95258800    1.20128900    2.36447600
 H                  2.89583100    0.16929700    4.40473200
 H                  1.38917600   -0.78789700    6.14175200
 H                 -1.07636100   -0.71988600    5.80437800
 H                 -2.02212800    0.26054800    3.74529000
 C                 -4.45432600    3.23288000    1.89146300
 H                 -4.61792900    2.29190800    2.42317100
 H                 -5.43223000    3.67863900    1.68802200
 H                 -4.30061700    2.33532500   -0.08165000
 H                 -3.60948400    3.93447000   -0.00142400
 H                 -1.09029000    3.06071200   -0.92262700
 H                 -1.84189100    1.49426900   -1.13800700
 H                 -3.89871600    3.90938800    2.54911200
 Pd                 1.50476300    1.17390000   -0.58323900
 O                 -2.75409200    0.56671600   -2.28985300
 C                 -2.15313200    0.30275200   -3.41192800
 O                 -0.96845100    0.57480800   -3.64984300
 C                 -3.01745700   -0.39559000   -4.46068600
 H                 -2.43970600   -0.60119000   -5.36509800
 H                 -3.41163800   -1.33168300   -4.04896200
 H                 -3.87896800    0.23297800   -4.71778300
 O                  3.16910600    2.95437000    1.23671700
 C                  2.44498100    3.67977200    0.54243100
 O                  1.66333300    3.27635900   -0.41194800
 C                  2.40071500    5.18898400    0.77528900
 H                  3.25376600    5.50761600    1.37950200
 H                  2.38794400    5.73509200   -0.17331200
 H                  1.47845200    5.44355700    1.31273900
 P                  0.94364200   -1.10283000   -0.77321100
 P                  3.61193100    1.25102200   -1.87651800
 C                  1.96382000   -2.23815300    0.26163500
 C                  5.11589400    0.51286500   -1.11206700
 C                  3.34928100   -2.25705000    0.07071200
 C                  1.44815200   -3.04670800    1.28413800
 C                  5.02216400   -0.80679500   -0.66182100
 C                  6.31254100    1.19378300   -0.85248500
 C                  4.24164400   -2.99912700    0.84904900
 O                  3.83725400   -1.46016900   -0.94654300
 C                  2.30586200   -3.81247400    2.07527100
 H                  0.38211200   -3.06774800    1.48120900
 C                  6.01544900   -1.46573900    0.06531700
 C                  7.34041600    0.56225500   -0.14975000
 H                  6.43926300    2.22216600   -1.17388200
 C                  3.68669000   -3.78262000    1.86718400
 C                  5.73751200   -2.91353500    0.50116800
 H                  1.89513100   -4.42994800    2.86884000
 C                  7.19008400   -0.74679400    0.31518400
 H                  8.26213600    1.10041500    0.05239700
 H                  4.33065300   -4.37714500    2.50673900
 C                  6.62599400   -3.33679800    1.68171400
 C                  6.02235500   -3.85861300   -0.70040600
 H                  7.99791200   -1.20323900    0.87752700
 H                  6.42622200   -4.37522400    1.96439800
 H                  7.68420400   -3.28635900    1.40665800
 H                  6.46758900   -2.70295700    2.56091900
 H                  5.80141900   -4.89742100   -0.42874400
 H                  5.41216700   -3.59839400   -1.57105900
 H                  7.07691100   -3.79471700   -0.99298200
 C                  1.04378100   -1.79774600   -2.47753800
 H                  0.44957000   -1.15856000   -3.13959900
 H                  2.07649900   -1.83170300   -2.82436500
 H                  0.63523300   -2.81459700   -2.48149900
 C                 -0.78075700   -1.55192700   -0.32057800
 H                 -0.94942700   -2.62011400   -0.49455100
 H                 -0.99379400   -1.31624800    0.72390300
 H                 -1.46956500   -0.98447700   -0.95426000
 C                  3.59931500    0.54428800   -3.58895000
 H                  3.58044100   -0.54662700   -3.56013900
 H                  2.70384800    0.89501900   -4.11275800
 H                  4.49043900    0.86253600   -4.14105700
 C                  4.11530500    2.98697300   -2.23467900
 H                  3.27117400    3.49726700   -2.70653900
 H                  4.36069100    3.51327000   -1.31023600
 H                  4.97539500    3.01586900   -2.91224200
 C                 -8.54937200   -1.30757700    0.70416600
 C                 -7.28715800   -0.92883900    0.23430400
 C                 -6.68912700   -1.64644900   -0.82282100
 C                 -7.36975900   -2.74825600   -1.35514800
 C                 -8.63372300   -3.11122100   -0.89448600
 C                 -9.22850800   -2.38442700    0.13569000
 H                 -8.99719600   -0.76328700    1.52757900
 H                 -6.88677400   -3.31342300   -2.14518300
 H                 -9.14753300   -3.96069900   -1.33563000
 H                -10.21098200   -2.65881900    0.50881000
 C                 -5.34380600   -1.34293200   -1.43959800
 O                 -4.59571900   -2.24571100   -1.78823800
 O                 -5.11718800   -0.05428000   -1.60948900
 H                 -4.15374300    0.11707800   -1.97224000
 C                 -6.60348300    0.22883500    0.92548900
 F                 -6.68669400    1.38613600    0.22924600
 F                 -5.29032100   -0.00857800    1.15730000
 F                 -7.15850700    0.48258300    2.13729100
 
72    
TS13a  SCF Done:  E(RM06) =  -2163.41930994
 C                 -3.44671400    0.68034100   -0.02029800
 C                 -2.91062800   -0.53328300   -0.01660800
 C                 -3.12985600    2.08831100   -0.02955000
 C                 -4.02731200   -1.54978600   -0.00469200
 C                 -5.31351300   -0.76380900   -0.00203400
 O                 -5.13023900    0.47279400   -0.00851500
 C                 -6.69033900   -1.34122300    0.00363700
 C                 -1.76678700    2.46720400   -0.04027500
 C                 -1.40668500    3.81151700   -0.04993500
 C                 -2.38231500    4.81354900   -0.04910200
 C                 -3.73034800    4.44875200   -0.03844400
 C                 -4.10532500    3.10623200   -0.02880900
 H                 -1.00914700    1.68718800   -0.04075300
 H                 -0.35225100    4.07679900   -0.05807000
 H                 -2.09560000    5.86180300   -0.05654800
 H                 -4.50207000    5.21500100   -0.03760400
 H                 -5.15714900    2.84394500   -0.02064200
 C                 -7.83049600   -0.32531100    0.06933700
 H                 -7.77394600    0.27740100    0.98127900
 H                 -8.79257200   -0.84751100    0.06518700
 H                 -6.73791300   -2.04958100    0.84350700
 H                 -6.77142100   -1.97057800   -0.89550900
 H                 -4.01292400   -2.22570800   -0.87175000
 H                 -4.00384000   -2.21286400    0.87205100
 H                 -7.80804700    0.35506100   -0.78753600
 Pd                -0.86160600   -1.06019700   -0.01138600
 P                  0.45240700   -1.48269200    1.93137400
 P                  0.48239700   -1.50704700   -1.92725100
 C                  1.90657500   -0.36676500    2.23120300
 C                  1.94075400   -0.39410800   -2.21755500
 C                  2.81374100   -0.13893700    1.18379800
 C                  2.11428700    0.36575700    3.41030900
 C                  2.83160600   -0.15323300   -1.15913000
 C                  2.16625400    0.32438300   -3.40201100
 C                  3.87389000    0.77216700    1.24944700
 O                  2.61835300   -0.85429200    0.01511300
 C                  3.16299300    1.28114000    3.51360700
 H                  1.44296600    0.23787300    4.25302100
 C                  3.89241300    0.75747000   -1.21950600
 C                  3.21590600    1.23924900   -3.50008900
 H                  1.50802700    0.18597500   -4.25334300
 C                  4.03288200    1.48775900    2.44168900
 C                  4.78964100    0.88564000    0.02105400
 H                  3.30071300    1.84138400    4.43476600
 C                  4.06914300    1.45916200   -2.41750300
 H                  3.36739000    1.78868300   -4.42559200
 H                  4.83652700    2.21001500    2.54113100
 C                  5.59219200    2.19639200    0.01922000
 C                  5.79094800   -0.30428200    0.03559000
 H                  4.87368500    2.18093100   -2.51306300
 H                  6.23752700    2.25665100    0.90136900
 H                  6.25101600    2.24590700   -0.85360600
 H                  4.94014000    3.07670500    0.00885000
 H                  6.42460600   -0.25881600    0.92937300
 H                  5.26990200   -1.26658300    0.03739700
 H                  6.43792400   -0.26932800   -0.84907900
 C                  1.27936400   -3.15406000    2.02340200
 H                  0.51335800   -3.93272400    1.93175900
 H                  1.97914000   -3.26795200    1.19155800
 H                  1.82248900   -3.29778100    2.96560300
 C                 -0.36180100   -1.49255200    3.60630000
 H                 -1.16034400   -2.24252400    3.56741600
 H                  0.31236400   -1.74586300    4.43456100
 H                 -0.83397600   -0.52411600    3.80153000
 C                  1.31139700   -3.17903500   -1.98161400
 H                  1.99503800   -3.28166200   -1.13506200
 H                  0.54384300   -3.95668400   -1.89444000
 H                  1.87238500   -3.33488500   -2.91132800
 C                 -0.30252800   -1.54126600   -3.61575600
 H                  0.38634700   -1.80483800   -4.42857900
 H                 -1.10054500   -2.29195200   -3.58028800
 H                 -0.77279700   -0.57650400   -3.83255000
 
 72    
IN13a  SCF Done:  E(RM06) =  -2163.42050365
C                 -3.55650500    0.62576400   -0.08416800
 C                 -2.92597300   -0.56962300    0.12174800
 C                 -3.15102100    2.00840500   -0.27736500
 C                 -4.06866800   -1.57262800    0.23766200
 C                 -5.32189300   -0.77771300    0.06895600
 O                 -5.02108600    0.45252000   -0.10948400
 C                 -6.74299700   -1.21304700    0.08096500
 C                 -1.77590700    2.32787900   -0.28990000
 C                 -1.35297400    3.64241400   -0.46752800
 C                 -2.28072200    4.67465400   -0.63887800
 C                 -3.64408700    4.37009400   -0.62947300
 C                 -4.07780100    3.05744300   -0.45138300
 H                 -1.05386200    1.52442200   -0.15611700
 H                 -0.28764200    3.86071900   -0.47230300
 H                 -1.94635900    5.69950900   -0.77761900
 H                 -4.37986200    5.16020900   -0.76103300
 H                 -5.14183700    2.84425100   -0.44568200
 C                 -7.77306900   -0.10032300   -0.12458600
 H                 -7.70406900    0.65752000    0.66222000
 H                 -8.78263300   -0.52267000   -0.10246500
 H                 -6.91896200   -1.73718600    1.03317400
 H                 -6.85362700   -1.99336900   -0.68808400
 H                 -4.02130300   -2.36947200   -0.51868200
 H                 -4.08442000   -2.10080300    1.20229900
 H                 -7.63389100    0.39881000   -1.08876000
 Pd                -0.90417000   -1.04137300    0.22725100
 P                  0.51193400   -1.13280600    2.15366000
 P                  0.44413200   -1.80015800   -1.60317400
 C                  1.96027000    0.02612400    2.22823200
 C                  1.89711000   -0.77268200   -2.13290000
 C                  2.84924100    0.06560200    1.14285600
 C                  2.17929000    0.95982400    3.25268100
 C                  2.81810000   -0.35804300   -1.15854200
 C                  2.08766400   -0.27030700   -3.42948600
 C                  3.90380200    0.97757800    1.02465700
 O                  2.63784900   -0.84731800    0.12356800
 C                  3.22241500    1.88385800    3.17110800
 H                  1.52105600    0.98192100    4.11508200
 C                  3.87380000    0.52728700   -1.40175200
 C                  3.13439400    0.60891200   -3.71235000
 H                  1.40428100   -0.54906600   -4.22485400
 C                  4.07475300    1.89770000    2.06543000
 C                  4.79630000    0.87023900   -0.22167600
 H                  3.36956800    2.60256900    3.97305700
 C                  4.01635600    1.01077600   -2.70739800
 H                  3.25978100    0.99018000   -4.72241200
 H                  4.87281100    2.63169400    2.02019200
 C                  5.59658500    2.15826900   -0.47065500
 C                  5.79932400   -0.30018800   -0.01555700
 H                  4.81533600    1.70426100   -2.94848800
 H                  6.25990900    2.37117500    0.37381000
 H                  6.23705500    2.05212700   -1.35203300
 H                  4.94315600    3.02444000   -0.62229900
 H                  6.44855300   -0.09776200    0.84453100
 H                  5.28027700   -1.24629300    0.16583500
 H                  6.43013200   -0.42276300   -0.90401100
 C                  1.35660300   -2.76201700    2.48848600
 H                  0.59710400   -3.55050000    2.54024600
 H                  2.03772200   -2.99812400    1.66718600
 H                  1.92318100   -2.75035300    3.42759300
 C                 -0.26760800   -0.87347500    3.82274200
 H                 -1.05482500   -1.62889800    3.92655900
 H                  0.42899700   -0.97728600    4.66449100
 H                 -0.75093500    0.10794800    3.86462000
 C                  1.24959700   -3.47152600   -1.40585400
 H                  1.96641700   -3.44432300   -0.58145200
 H                  0.47634500   -4.20834300   -1.15984100
 H                  1.76963900   -3.79120900   -2.31709400
 C                 -0.41623900   -2.09732200   -3.22575800
 H                  0.23133000   -2.51082700   -4.00945800
 H                 -1.22589600   -2.81006200   -3.03163700
 H                 -0.87664000   -1.17000200   -3.58197400

90    
TS9a-1  SCF Done:  E(RM06) =  -2921.16258042
C                  1.14596100   -1.29384400    0.37403700
 C                  0.92701200   -1.58606900    1.81318900
 C                  0.34200700   -2.79068300    2.23856200
 C                  1.36136700   -0.66150100    2.77568500
 C                  0.19549100   -3.06055000    3.59660600
 H                 -0.00565900   -3.50321500    1.49714600
 C                  1.20433100   -0.92960500    4.13617500
 H                  1.82810900    0.26367700    2.44895600
 C                  0.62206700   -2.12897300    4.54981000
 H                 -0.25629700   -3.99646000    3.91539000
 H                  1.53796500   -0.20247700    4.87184700
 H                  0.49870800   -2.33868000    5.60923100
 C                  0.40646900   -1.92396800   -0.69165000
 C                  1.24326500   -2.78551400   -1.42033600
 C                  2.56630300   -2.78491500   -0.95700100
 O                  2.82699300   -2.03107900    0.06911500
 H                  1.46783800   -0.27120400    0.17994700
 C                  3.69393000   -3.56709200   -1.57526600
 C                  4.63765900   -2.68593100   -2.41562000
 H                  3.26973300   -4.35709500   -2.20473600
 H                  4.26333300   -4.05120000   -0.77213500
 H                  5.43022500   -3.30160300   -2.85539900
 H                  4.09380600   -2.19883700   -3.23288300
 H                  5.11240700   -1.90791600   -1.81151200
 H                  0.93891800   -3.38264700   -2.27317800
 Pd                -1.46893400   -1.26831900   -0.98783500
 P                 -2.00921400    0.59332400   -2.42105400
 P                 -3.60634500   -2.11777200   -0.23987300
 C                 -2.75666400    2.09890800   -1.64381400
 C                 -4.60832400   -1.04638100    0.89152700
 C                 -3.88381800    1.93789300   -0.82452800
 C                 -2.21445100    3.39023500   -1.72522800
 C                 -4.85873300    0.28038200    0.51146900
 C                 -5.05476400   -1.43353500    2.16376400
 C                 -4.46844100    2.97011600   -0.08359600
 O                 -4.41888300    0.66415400   -0.74318700
 C                 -2.77403200    4.44666100   -1.00456300
 H                 -1.33882900    3.57454100   -2.33888000
 C                 -5.49640900    1.22201900    1.32597800
 C                 -5.69862600   -0.52290300    3.00316000
 H                 -4.88420900   -2.44597300    2.51452400
 C                 -3.88600000    4.23857600   -0.18640100
 C                 -5.71314600    2.63030600    0.75076700
 H                 -2.33648500    5.43880400   -1.07584400
 C                 -5.91193800    0.79401700    2.59192100
 H                 -6.03101600   -0.83975100    3.98807800
 H                 -4.29686700    5.07294600    0.37229200
 C                 -5.96977600    3.67018500    1.85306200
 C                 -6.94905700    2.59619000   -0.19271500
 H                 -6.40462100    1.48687800    3.26591500
 H                 -6.13783700    4.66095100    1.41904200
 H                 -6.87284200    3.42002800    2.41904600
 H                 -5.13123400    3.73921600    2.55463200
 H                 -7.10977700    3.58150300   -0.64603200
 H                 -6.81835400    1.86851100   -0.99961100
 H                 -7.85009200    2.32294100    0.36911600
 C                 -3.18816400    0.27367300   -3.82604400
 H                 -2.81749100   -0.57610900   -4.41035100
 H                 -4.17469700    0.01426100   -3.43339600
 H                 -3.28684600    1.14444900   -4.48508700
 C                 -0.58271100    1.29966800   -3.37242800
 H                 -0.86443100    2.11016900   -4.05552400
 H                  0.19221900    1.65257400   -2.68445900
 H                 -0.15058400    0.48192000   -3.95983200
 C                 -4.85643700   -2.54647900   -1.55169500
 H                 -5.14965400   -1.64590900   -2.09733700
 H                 -4.39680500   -3.24278100   -2.26228700
 H                 -5.75398600   -3.01092400   -1.12636000
 C                 -3.56660800   -3.73037500    0.67688000
 H                 -3.08251400   -4.46272400    0.02122900
 H                 -2.95127600   -3.63622900    1.57692900
 H                 -4.55994300   -4.10767800    0.94895400
 C                  8.12398600    2.48334900    0.57757700
 C                  7.09724700    1.58722200    0.26617300
 C                  5.84909600    1.70709600    0.91237400
 C                  5.65830000    2.74724300    1.82993600
 C                  6.69142800    3.62701100    2.14684900
 C                  7.93036000    3.49014600    1.52327800
 H                  9.07608600    2.40010300    0.06647300
 H                  4.68469900    2.84957000    2.29742200
 H                  6.52558000    4.41731500    2.87330700
 H                  8.74303000    4.17168300    1.75702800
 C                  4.66593200    0.80586600    0.68980600
 O                  3.52404100    1.23584200    0.64825800
 O                  4.99023700   -0.48229700    0.61713800
 H                  4.17529600   -1.02982200    0.43566100
 C                  7.36579300    0.54980300   -0.80213700
 F                  6.32277600    0.42266400   -1.65633100
 F                  7.62837000   -0.67276900   -0.29758600
 F                  8.43887900    0.88834400   -1.55796700
 
 104    
TS6b-1  SCF Done:  E(RM06) =  -3378.06568900
 C                 -1.00125300   -0.13184800    0.89714500
 C                 -0.72820300   -1.13047200    1.92903800
 C                 -0.33681500   -0.77597400    3.23370200
 C                 -0.91520300   -2.48770500    1.60742500
 C                 -0.14298400   -1.76039700    4.19603800
 H                 -0.21932600    0.27172200    3.49238400
 C                 -0.69823000   -3.47141000    2.56954700
 H                 -1.19947900   -2.75391500    0.59417100
 C                 -0.31790700   -3.10923300    3.86379300
 H                  0.14230500   -1.48189100    5.20662100
 H                 -0.83079100   -4.51815800    2.31172900
 H                 -0.15997300   -3.87616600    4.61736500
 C                 -0.35276000    1.12293700    0.71669100
 C                 -1.01542700    2.25751900    1.04653500
 C                 -2.36402500    1.98671600    1.51636800
 O                 -2.72512700    0.78444500    1.60181300
 H                 -1.50741800   -0.52583600    0.01865100
 C                 -3.29599100    3.11808200    1.86250600
 C                 -4.69251800    2.71655700    2.33117600
 H                 -3.34380000    3.76774900    0.97687900
 H                 -2.77850800    3.72324400    2.62131400
 H                 -5.26080300    3.61179900    2.60466700
 H                 -5.25133400    2.19403900    1.54935700
 H                 -4.64877500    2.06441100    3.21003800
 H                 -0.62202500    3.26605000    0.92042600
 Pd                 1.28973500    1.01248600   -0.54160800
 O                  1.85213000    3.88582900   -1.04599700
 C                  1.14141800    4.80285000   -0.53273500
 O                  0.70109400    4.84736600    0.64867500
 C                  0.75006700    5.96225300   -1.46930400
 H                  0.42018700    6.84000400   -0.90479300
 H                  1.58476100    6.23459400   -2.12488500
 H                 -0.07721200    5.63889500   -2.11587300
 O                 -0.05988900   -1.60662700   -1.65484300
 C                 -0.47655000   -0.61569600   -2.26889900
 O                 -0.14191700    0.61790200   -2.03428800
 C                 -1.51108200   -0.77905500   -3.38074000
 H                 -1.56593800    0.10167500   -4.02535200
 H                 -1.27671900   -1.66731700   -3.97626300
 H                 -2.49171900   -0.93810100   -2.91711200
 P                  2.90177100    0.81131400   -2.36154200
 P                  2.77926300    1.62156200    1.18258300
 C                  3.83281000   -0.77903100   -2.37626400
 C                  3.61968000    0.16311600    1.93168400
 C                  4.50745500   -1.13326000   -1.20325400
 C                  3.81384600   -1.72306800   -3.41100800
 C                  4.38819900   -0.63683900    1.07801600
 C                  3.49195100   -0.25892700    3.26059700
 C                  5.10821800   -2.37221800   -0.97652900
 O                  4.53061700   -0.17146400   -0.21346600
 C                  4.42834700   -2.96508400   -3.23662400
 H                  3.30214900   -1.50575500   -4.34289200
 C                  4.98130400   -1.84526600    1.44620900
 C                  4.08893800   -1.45148900    3.67657000
 H                  2.91707700    0.33010800    3.96796900
 C                  5.05457600   -3.29212100   -2.03099500
 C                  5.79588700   -2.60131300    0.38128000
 H                  4.40438700   -3.69335000   -4.04230600
 C                  4.81077200   -2.24210400    2.77859400
 H                  3.98166600   -1.77523400    4.70798100
 H                  5.50150800   -4.27446300   -1.91896800
 C                  5.91755500   -4.09776900    0.71293300
 C                  7.22221400   -1.98461100    0.32328700
 H                  5.24597200   -3.17256200    3.12796000
 H                  6.51638400   -4.61446500   -0.04362200
 H                  6.43049700   -4.24306300    1.66896100
 H                  4.93760400   -4.58393200    0.76859300
 H                  7.82100700   -2.48149600   -0.44896300
 H                  7.18872500   -0.91531800    0.09099000
 H                  7.73029000   -2.10723000    1.28694700
 C                  4.16148900    2.14291200   -2.57706600
 H                  3.65463800    3.09801100   -2.40458900
 H                  4.97910500    2.03508000   -1.86349400
 H                  4.57476900    2.10552200   -3.59093100
 C                  2.07477200    0.86514100   -4.00506900
 H                  2.81900400    0.86011700   -4.80886600
 H                  1.38728300    0.02899600   -4.13735200
 H                  1.49700700    1.79205400   -4.05876600
 C                  4.15598400    2.77780000    0.78079000
 H                  4.94902200    2.27197000    0.23092800
 H                  3.72716400    3.58255100    0.17805500
 H                  4.57122200    3.17368000    1.71417600
 C                  1.99676400    2.52178700    2.57513400
 H                  1.56104600    3.42905900    2.13077800
 H                  1.20568400    1.93949000    3.05015400
 H                  2.74969800    2.79588100    3.32243700
 C                 -8.59151200   -1.79998500   -1.15751000
 C                 -7.48552700   -1.12797600   -0.62938500
 C                 -6.20539100   -1.71274800   -0.72906300
 C                 -6.06804100   -2.94087100   -1.38693300
 C                 -7.17792100   -3.61147300   -1.89696200
 C                 -8.44408300   -3.04177800   -1.77574500
 H                 -9.57174700   -1.34166100   -1.09666500
 H                 -5.07429100   -3.36493900   -1.48515500
 H                 -7.05089600   -4.57042700   -2.39085600
 H                 -9.31715300   -3.55077200   -2.17351000
 C                 -4.93749600   -1.10995900   -0.19771900
 O                 -3.87830700   -1.17501600   -0.79851100
 O                 -5.07580200   -0.56300200    1.01121000
 H                 -4.22696600   -0.11949900    1.26243500
 C                 -7.71630700    0.23473800   -0.01187900
 F                 -6.76589700    1.12655700   -0.38173800
 F                 -7.74147600    0.20484000    1.33603600
 F                 -8.90297400    0.75743800   -0.40400500
 
 104    
TS6b-2  SCF Done:  E(RM06) =  -3378.07854831
C                 -2.89288300    1.56899700    1.54141900
 C                 -1.96882700    2.47418000    2.20992500
 C                 -1.48067900    3.63386300    1.57509300
 C                 -1.61852600    2.22098100    3.54998600
 C                 -0.66468900    4.51657300    2.27325900
 H                 -1.74359900    3.82679500    0.54069000
 C                 -0.78908500    3.10036700    4.23939000
 H                 -1.99937900    1.32973700    4.04177100
 C                 -0.31490600    4.25029800    3.60260500
 H                 -0.29692600    5.41404800    1.78434700
 H                 -0.51588200    2.89398900    5.27004900
 H                  0.32808100    4.94118400    4.14113200
 C                 -3.08600600    1.41961700    0.13958300
 C                 -4.14632300    2.01167600   -0.44596800
 C                 -4.99584500    2.70231000    0.53018900
 O                 -4.68823400    2.63878100    1.73720500
 H                 -3.22764500    0.72921600    2.15319800
 C                 -6.22626200    3.44512400    0.07332600
 C                 -7.05800900    4.06992900    1.19013000
 H                 -6.81936700    2.73906100   -0.52537800
 H                 -5.88765700    4.20449000   -0.64669900
 H                 -7.92621800    4.58649000    0.76757800
 H                 -7.42167500    3.30936700    1.88890600
 H                 -6.47388000    4.79700500    1.76341300
 H                 -4.44364700    1.88368600   -1.48385500
 Pd                -1.71601500    0.17401800   -0.79566900
 O                 -5.12315900    0.56533500   -3.04853600
 C                 -4.09654300    0.31165100   -3.73256000
 O                 -3.05499200   -0.30292800   -3.34145400
 C                 -4.07261900    0.81981800   -5.18685500
 H                 -3.63806300    0.06746900   -5.85472000
 H                 -5.07504100    1.08811300   -5.53436600
 H                 -3.43491400    1.71216700   -5.24832800
 O                  1.05875800    1.34895800    0.21521800
 C                  0.50728300    2.15228000   -0.57406000
 O                 -0.61789200    1.94541100   -1.15117500
 C                  1.20282200    3.45697200   -0.93506500
 H                  1.55283000    3.95553000   -0.02551100
 H                  2.08530600    3.22770200   -1.54322400
 H                  0.54519100    4.12409500   -1.49581100
 P                 -3.18922000   -1.62964600   -0.41560600
 P                  0.07009300   -1.07658600   -1.93161200
 C                 -2.74146300   -2.54717300    1.11827600
 C                  1.19089100   -2.01635700   -0.81101000
 C                 -1.47957100   -3.15246300    1.14247600
 C                 -3.51180300   -2.62093300    2.28632100
 C                  0.60117200   -2.88689600    0.11080900
 C                  2.57535800   -1.82636300   -0.71367600
 C                 -0.92544600   -3.78319100    2.25793400
 O                 -0.76109500   -3.08150300   -0.03094300
 C                 -2.99775000   -3.25178100    3.42240600
 H                 -4.50490600   -2.18292500    2.31779500
 C                  1.28075200   -3.51922600    1.15276100
 C                  3.29992300   -2.47131800    0.29128900
 H                  3.09071900   -1.15324100   -1.38912200
 C                 -1.71817700   -3.81501700    3.41235000
 C                  0.46816800   -4.41797300    2.10234600
 H                 -3.59788900   -3.30295400    4.32655200
 C                  2.66091800   -3.29251900    1.22340900
 H                  4.37109200   -2.30957900    0.35914600
 H                 -1.34463500   -4.28770100    4.31475500
 C                  1.16865700   -4.59658100    3.45913900
 C                  0.29890500   -5.81493200    1.44048400
 H                  3.24887400   -3.75471400    2.00958100
 H                  0.58706900   -5.25447300    4.11287800
 H                  2.14632600   -5.07118900    3.33030700
 H                  1.31537100   -3.63996300    3.97222600
 H                 -0.30363600   -6.47098900    2.07965000
 H                 -0.19585600   -5.74120500    0.46675900
 H                  1.27793100   -6.28392300    1.28861700
 C                 -3.37828600   -2.94009700   -1.69538100
 H                 -3.49546400   -2.43222500   -2.65558100
 H                 -2.51469000   -3.60309200   -1.71567300
 H                 -4.27116300   -3.53018400   -1.46119900
 C                 -4.94467100   -1.13810600   -0.19859700
 H                 -5.56561800   -2.03266900   -0.07789900
 H                 -5.09695700   -0.47884500    0.65820900
 H                 -5.22508400   -0.60619700   -1.11983300
 C                 -0.43962900   -2.26183700   -3.25297500
 H                 -0.79943700   -3.20028500   -2.83008400
 H                 -1.24595000   -1.78792300   -3.82211000
 H                  0.41333200   -2.47914600   -3.90503700
 C                  1.19398300    0.02338000   -2.88900200
 H                  0.58032600    0.66770200   -3.52553600
 H                  1.81104400    0.64100300   -2.23552600
 H                  1.85188400   -0.57692700   -3.52678000
 C                  8.20131900    1.27567600    0.10989100
 C                  6.88953400    1.04685200   -0.31527800
 C                  5.81846800    1.67216800    0.35969900
 C                  6.10244800    2.49675900    1.45604100
 C                  7.41473400    2.73190500    1.86392300
 C                  8.46789000    2.12216800    1.18626700
 H                  9.01965500    0.78083100   -0.39945900
 H                  5.27614300    2.96118700    1.98206100
 H                  7.60957200    3.38585600    2.70924200
 H                  9.49523200    2.29187500    1.49532800
 C                  4.38220800    1.54299000   -0.07636400
 O                  4.05457700    1.43520300   -1.24987500
 O                  3.53778100    1.60636400    0.94237100
 H                  2.57003800    1.53631700    0.61067200
 C                  6.68705000    0.09599600   -1.47675400
 F                  6.39296900    0.72345500   -2.62967800
 F                  5.70600200   -0.80855100   -1.23746200
 F                  7.80990800   -0.62929500   -1.71504100
 
 104    
TS6b-3  SCF Done:  E(RM06) =  -3378.08260298
C                 -3.93664400   -1.43904400    0.46689800
 C                 -4.21485300   -2.48833100   -0.50302000
 C                 -3.29170900   -3.51211600   -0.80084600
 C                 -5.48504100   -2.49745300   -1.11729600
 C                 -3.63624100   -4.52126800   -1.69179400
 H                 -2.31296700   -3.50106100   -0.33656800
 C                 -5.81950700   -3.50897700   -2.01310400
 H                 -6.18008300   -1.69496700   -0.88532500
 C                 -4.89804700   -4.52027800   -2.29944000
 H                 -2.92446000   -5.30996200   -1.91903700
 H                 -6.79658600   -3.51098200   -2.48782300
 H                 -5.16066600   -5.31052200   -2.99808100
 C                 -2.65274500   -1.06173700    0.95262800
 C                 -2.23540700   -1.49968700    2.16025800
 C                 -3.24412500   -2.31341700    2.84614000
 O                 -4.34429500   -2.48002100    2.29144000
 H                 -4.73811600   -0.68402800    0.54600100
 C                 -2.94804800   -2.91359300    4.20165900
 C                 -4.08330400   -3.74280700    4.79647300
 H                 -2.67158000   -2.08338600    4.86805700
 H                 -2.03068000   -3.51086300    4.09623100
 H                 -3.78956900   -4.13743800    5.77502400
 H                 -4.98836200   -3.14132200    4.92759700
 H                 -4.33783000   -4.58833200    4.14954700
 H                 -1.28463500   -1.25861700    2.62196300
 Pd                -1.76124800    0.21269100   -0.41285600
 O                  0.81686800   -1.32592300    0.06714200
 C                  0.20640000   -1.89349400   -0.86634800
 O                 -0.92636200   -1.50546500   -1.33684300
 C                  0.80433700   -3.12955200   -1.52068900
 H                  0.93199800   -3.91383700   -0.76478800
 H                  0.17543900   -3.50695000   -2.32947600
 H                  1.80042300   -2.88207700   -1.90305400
 O                 -6.12273500    0.55415400   -0.14905700
 C                 -5.73241400    1.11908900   -1.21627000
 O                 -4.54942400    1.46532000   -1.49153800
 C                 -6.80305300    1.36808200   -2.29295400
 H                 -7.80016500    1.45376800   -1.84993800
 H                 -6.57438200    2.26636800   -2.87595700
 H                 -6.81615400    0.51830400   -2.98936000
 P                 -0.77120400    1.43532600   -2.25168400
 P                 -2.51218500    2.04674000    0.86141600
 C                  0.95673300    1.94500900   -1.90141900
 C                 -1.10060900    2.52916100    1.94683600
 C                  1.17204400    2.66184800   -0.71978000
 C                  2.08794700    1.51580400   -2.60765400
 C                  0.08020600    2.95418600    1.32499000
 C                 -1.08337000    2.41688900    3.34359900
 C                  2.42798500    2.92214600   -0.17253100
 O                  0.03469700    3.07714200   -0.05044500
 C                  3.36409900    1.77942200   -2.10749100
 H                  1.98042800    0.94407300   -3.52373800
 C                  1.27302900    3.22710600    1.99808500
 C                  0.08548500    2.69598500    4.05512600
 H                 -1.97362300    2.10004300    3.87751600
 C                  3.53241000    2.45836100   -0.89777700
 C                  2.48005600    3.68784100    1.16084700
 H                  4.23628000    1.41466100   -2.63927500
 C                  1.25233200    3.08321600    3.39065600
 H                  0.09142100    2.60218100    5.13742800
 H                  4.53697400    2.60762000   -0.51720300
 C                  3.80856500    3.46008300    1.89919800
 C                  2.32595700    5.20721700    0.86825000
 H                  2.14980700    3.27493400    3.96932200
 H                  4.65093300    3.81119600    1.29512800
 H                  3.83491700    4.03012800    2.83346200
 H                  3.96974500    2.40234300    2.13305100
 H                  3.15634400    5.56007200    0.24568300
 H                  1.39114400    5.42339100    0.34121700
 H                  2.32883500    5.77835200    1.80402600
 C                 -1.64981200    2.90399100   -2.94297000
 H                 -2.72195900    2.68115900   -2.95739800
 H                 -1.47681300    3.79207900   -2.33379100
 H                 -1.29403600    3.10429300   -3.95963200
 C                 -0.66910600    0.35718700   -3.73794600
 H                 -0.20231600    0.88453100   -4.57671500
 H                 -0.12345400   -0.56116000   -3.51906400
 H                 -1.69201500    0.08386500   -4.01792500
 C                 -3.04824600    3.63313500    0.09574600
 H                 -2.21178100    4.14806800   -0.37527700
 H                 -3.82073100    3.39602400   -0.63922000
 H                 -3.45731700    4.27579700    0.88342800
 C                 -3.90847000    1.72145500    2.00582900
 H                 -4.78263700    1.46484900    1.39224600
 H                 -3.69285200    0.88901800    2.67848900
 H                 -4.12541600    2.61844700    2.59618800
 C                  4.17974300   -1.94122700   -0.08919400
 O                  3.97841700   -1.76229800   -1.27938800
 O                  3.24646100   -1.90222300    0.85440200
 H                  2.33089700   -1.70056000    0.45459600
 C                  5.53404800   -2.30096400    0.46699700
 C                  5.58889400   -3.22633000    1.51726600
 C                  6.74431600   -1.80275300   -0.06175500
 C                  6.80824500   -3.68160500    2.01745500
 H                  4.65752100   -3.59405900    1.93282800
 C                  7.96252200   -2.25221700    0.45551200
 C                  7.99907100   -3.19618200    1.48205600
 H                  6.82400600   -4.40945600    2.82386700
 H                  8.88869800   -1.85336400    0.05889300
 H                  8.95627500   -3.53825400    1.86477100
 C                  6.78840600   -0.75322600   -1.15184700
 F                  6.52579900   -1.24663600   -2.37678800
 F                  5.91840800    0.25788200   -0.92022900
 F                  8.01755500   -0.18017400   -1.23081300
 
 104    
TS9b-1  SCF Done:  E(RM06) =  -3378.06279513
C                 -1.35440400    2.97160300   -0.18838600
 C                 -0.17904600    2.61454400    0.20177200
 C                 -2.70869900    2.87114000   -0.64510100
 C                  0.83599200    3.67548100    0.46861500
 C                  0.14827000    4.98391200    0.28256400
 O                 -1.02370100    4.96429300   -0.12146000
 C                  0.88652600    6.27582600    0.51428300
 C                 -3.72266900    2.40039200    0.21361300
 C                 -5.04085300    2.33918200   -0.23411800
 C                 -5.36614700    2.76131300   -1.52562700
 C                 -4.36819700    3.23893300   -2.38211500
 C                 -3.04730400    3.29161900   -1.94943100
 H                 -3.46499500    2.06728400    1.21303500
 H                 -5.81069600    1.96529800    0.43372500
 H                 -6.39743500    2.72141200   -1.86633500
 H                 -4.62236300    3.57062100   -3.38496500
 H                 -2.27037700    3.67654200   -2.60275500
 C                  0.10864100    7.53857100    0.15058100
 H                 -0.16068900    7.54687700   -0.91054900
 H                  0.71783800    8.42556500    0.35372200
 H                  1.82842600    6.20343300   -0.04754700
 H                  1.18703000    6.28555600    1.57211900
 H                  1.33572000    3.58257800    1.43816900
 H                  1.68039800    3.60416600   -0.27944200
 H                 -0.81600100    7.61900500    0.73112500
 Pd                 0.42631800    0.67841600    0.71882500
 O                  3.41121100    1.88782300    0.26356200
 C                  3.83590500    2.75137600   -0.54215000
 O                  3.13071200    3.47533400   -1.32147800
 C                  5.35946000    2.96177900   -0.62992200
 H                  5.59971300    4.00600900   -0.85784800
 H                  5.85407300    2.65923000    0.29862700
 H                  5.76338200    2.34471000   -1.44316700
 O                 -0.09808600    1.35429100    2.63991900
 C                 -1.30034000    1.23127900    3.07739400
 O                 -2.21308900    0.55304900    2.56290800
 C                 -1.59734300    2.02326500    4.34406900
 H                 -1.94542100    3.02385900    4.05684300
 H                 -2.39296600    1.53966800    4.91644600
 H                 -0.70247000    2.14274000    4.96038400
 P                  0.94218600   -1.45738900    1.80753000
 P                  0.97944200    0.20652600   -1.53278500
 C                  2.68223000   -2.04048300    1.90905400
 C                  2.68741900   -0.24985700   -2.05618000
 C                  3.35707400   -2.23458300    0.70402800
 C                  3.39585700   -2.27900400    3.09149000
 C                  3.34601200   -1.30057800   -1.41720400
 C                  3.39639300    0.43199800   -3.05577300
 C                  4.69011400   -2.63518900    0.60011100
 O                  2.63149600   -1.97399300   -0.44298200
 C                  4.73011600   -2.68532200    3.03101000
 H                  2.92488700   -2.13416500    4.05784300
 C                  4.67016100   -1.67079300   -1.66631000
 C                  4.70545200    0.06182900   -3.36643700
 H                  2.95451700    1.27786400   -3.56623000
 C                  5.37209400   -2.85746300    1.80136700
 C                  5.26611900   -2.80410800   -0.81476500
 H                  5.27915300   -2.86151100    3.95161300
 C                  5.34273500   -0.96747100   -2.67021800
 H                  5.24317500    0.60069900   -4.14128300
 H                  6.41321700   -3.16258700    1.78742400
 C                  6.80238700   -2.77612200   -0.81539700
 C                  4.79324100   -4.17000700   -1.38748900
 H                  6.37260200   -1.21072600   -2.90963200
 H                  7.20326100   -3.59591400   -0.21052500
 H                  7.19184500   -2.91548700   -1.82890600
 H                  7.19411700   -1.83211600   -0.42188700
 H                  5.17648800   -4.99406600   -0.77433900
 H                  3.70140300   -4.24244200   -1.40979300
 H                  5.16337900   -4.30080200   -2.41105400
 C                  0.03591100   -2.93408300    1.16925100
 H                 -1.02964100   -2.70301100    1.12192800
 H                  0.38592800   -3.20295500    0.17149900
 H                  0.19215500   -3.78734000    1.83885800
 C                  0.40435100   -1.45882900    3.56859200
 H                 -0.67555000   -1.29456400    3.59526800
 H                  0.62417700   -2.42504400    4.03456600
 H                  0.89294900   -0.65732800    4.12662800
 C                 -0.06783700   -1.15963300   -2.20462700
 H                  0.20792200   -2.11532300   -1.75622800
 H                 -1.11660300   -0.95430900   -1.97148100
 H                  0.05672000   -1.23107600   -3.29101500
 C                  0.58579100    1.58630700   -2.67933600
 H                 -0.46158200    1.86408100   -2.54964800
 H                  1.23018400    2.44018200   -2.44522400
 H                  0.73797700    1.27319500   -3.71774400
 C                 -5.59589900   -3.78017100   -1.77861400
 C                 -4.81603700   -3.13099300   -0.81551000
 C                 -5.30858900   -1.96893000   -0.18296900
 C                 -6.59259800   -1.52009100   -0.52026700
 C                 -7.35886300   -2.16317100   -1.48938400
 C                 -6.85524400   -3.29475600   -2.12747100
 H                 -5.21873100   -4.68099000   -2.24821400
 H                 -6.97960400   -0.64972500   -0.00261800
 H                 -8.34586600   -1.78394000   -1.73847200
 H                 -7.44125000   -3.81086600   -2.88235500
 C                 -4.59999500   -1.13816700    0.86016600
 O                 -5.21891100   -0.56963100    1.74208600
 O                 -3.28399000   -1.03611900    0.67768600
 H                 -2.88224700   -0.44128700    1.37803600
 C                 -3.48217600   -3.75313100   -0.47250100
 F                 -3.26110900   -3.78930300    0.86076700
 F                 -2.44034400   -3.10430800   -1.04244000
 F                 -3.40458900   -5.03550400   -0.90517200
 
  104    
TS9b-2  SCF Done:  E(RM06) =  -3378.05963334
 C                  0.39758600    3.28203200    0.04934800
 C                  0.30536500    2.06905900    0.45417700
 C                  0.20529000    4.42591400   -0.78471600
 C                  1.19863400    1.53637500    1.51958100
 C                  2.10502300    2.66951500    1.91695600
 O                  1.95466800    3.76730200    1.36960400
 C                  3.15281800    2.43721500    2.97213700
 C                  0.40596800    4.30338300   -2.17705500
 C                  0.19709100    5.40128600   -3.00783000
 C                 -0.17804600    6.63315100   -2.46323100
 C                 -0.35742800    6.76752900   -1.08227600
 C                 -0.17605500    5.67129700   -0.24471200
 H                  0.70533800    3.33941800   -2.57667200
 H                  0.34183800    5.30114200   -4.07999800
 H                 -0.32624900    7.49080400   -3.11391100
 H                 -0.64267700    7.72742800   -0.66120200
 H                 -0.30978400    5.76878600    0.82804500
 C                  3.92924800    3.68280700    3.39273700
 H                  4.45562900    4.12955400    2.54308300
 H                  4.67194600    3.42223000    4.15435500
 H                  3.81954700    1.66193700    2.56792800
 H                  2.64751900    1.96390000    3.82557300
 H                  0.63382100    1.17429100    2.40820800
 H                  1.78674300    0.67254000    1.18399800
 H                  3.26503700    4.44523200    3.81353400
 Pd                -0.98131500    0.83972200   -0.64687300
 O                 -1.00991300   -0.76461300    2.16566500
 C                 -0.57526900   -0.68091200    3.34696700
 O                 -0.23699300    0.38338100    3.95026300
 C                 -0.44844500   -2.00241100    4.12624000
 H                 -1.43449200   -2.47530400    4.21628000
 H                  0.19000600   -2.70180100    3.57294900
 H                 -0.03224400   -1.84488600    5.12599300
 O                  1.60055000   -0.84119000   -1.01846700
 C                  1.60349900    0.08204000   -1.86109400
 O                  0.60905900    0.87238500   -2.06227100
 C                  2.83511800    0.36215800   -2.70950500
 H                  3.45628500   -0.53037900   -2.81139800
 H                  2.55517500    0.74022200   -3.69635300
 H                  3.43225400    1.13617600   -2.21112600
 P                 -2.69915900    1.31054400    0.91508900
 P                 -2.16701100   -0.43668500   -2.36704500
 C                 -3.80740700    0.06196900    1.69301600
 C                 -3.08492000   -1.99859800   -2.05922800
 C                 -4.48968500   -0.85690600    0.89843600
 C                 -3.99096500   -0.03475300    3.08021600
 C                 -4.09067700   -1.97093300   -1.09278300
 C                 -2.83358100   -3.22427400   -2.69238100
 C                 -5.29071400   -1.88957200    1.39715100
 O                 -4.30393500   -0.75498900   -0.47239400
 C                 -4.81698800   -1.02243600    3.61393700
 H                 -3.45586700    0.62680100    3.75031400
 C                 -4.84480200   -3.08163400   -0.70765300
 C                 -3.57129700   -4.35563900   -2.34069200
 H                 -2.05498900   -3.30854000   -3.44252900
 C                 -5.45010100   -1.95143900    2.78390100
 C                 -5.90763800   -2.86473900    0.38093700
 H                 -4.94471900   -1.08844000    4.69061300
 C                 -4.56199000   -4.28786400   -1.35698300
 H                 -3.36514600   -5.30321800   -2.83002900
 H                 -6.05933000   -2.73132000    3.22844900
 C                 -6.33528300   -4.18632600    1.03748000
 C                 -7.15811200   -2.20279500   -0.26347600
 H                 -5.10921000   -5.18768100   -1.09576100
 H                 -7.10272700   -4.00962300    1.79778600
 H                 -6.77727900   -4.86007300    0.29633900
 H                 -5.49194600   -4.69953400    1.51169600
 H                 -7.91866600   -2.00573500    0.50095400
 H                 -6.90854000   -1.25294500   -0.74633800
 H                 -7.59375000   -2.86583500   -1.02014200
 C                 -3.90510100    2.43418800    0.06258800
 H                 -3.35836800    3.27065600   -0.38576400
 H                 -4.44072900    1.90368800   -0.72677300
 H                 -4.63498500    2.82783100    0.77919500
 C                 -2.19643400    2.36234000    2.33290700
 H                 -3.08691000    2.68772200    2.88208500
 H                 -1.51742700    1.80835800    2.99482300
 H                 -1.68763400    3.24760500    1.94523100
 C                 -3.40008100    0.60974200   -3.26904100
 H                 -4.27112900    0.80689000   -2.64101400
 H                 -2.93208600    1.56410100   -3.53281700
 H                 -3.73272600    0.10619000   -4.18350100
 C                 -1.02928000   -0.89732500   -3.73994400
 H                 -0.52760700    0.00711000   -4.08863800
 H                 -0.26658200   -1.59661900   -3.38724600
 H                 -1.58548500   -1.34657400   -4.56924700
 C                  8.02309100   -2.85816000    0.33064400
 C                  6.80148400   -2.34084800   -0.11154300
 C                  5.90861300   -1.76999000    0.81803900
 C                  6.28160200   -1.70842400    2.16569500
 C                  7.49256100   -2.24223800    2.60262400
 C                  8.36403200   -2.82302800    1.68249100
 H                  8.71517000   -3.27981400   -0.38926000
 H                  5.59895000   -1.24370600    2.86948700
 H                  7.75403400   -2.19940300    3.65612100
 H                  9.31361200   -3.23717800    2.00886600
 C                  4.56248500   -1.18937800    0.47153000
 O                  4.18042400   -0.13144300    0.95358500
 O                  3.85311400   -1.95545300   -0.33712600
 H                  2.96769000   -1.50342200   -0.57601300
 C                  6.50919900   -2.38569000   -1.59494400
 F                  5.95250700   -1.23344300   -2.04043300
 F                  5.68440300   -3.39404800   -1.94097800
 F                  7.64592000   -2.56038200   -2.31475200
 
  104    
TS9b-3  SCF Done:  E(RM06) =  -3378.06811278
C                 -0.75561900    1.75659100    1.30582300
 C                 -0.00721900    0.72180500    1.09356400
 C                 -1.30869000    3.03726300    0.97179900
 C                 -0.28585800   -0.47237900    1.95650600
 C                 -1.40216700   -0.06545100    2.88987100
 O                 -1.79721500    1.10184500    2.78146400
 C                 -2.01119700   -1.01853300    3.87358200
 C                 -1.72352600    3.27113600   -0.35427900
 C                 -2.24197700    4.51666600   -0.70413100
 C                 -2.37292200    5.52105200    0.25707600
 C                 -1.97718300    5.28703800    1.57909200
 C                 -1.44066600    4.05517900    1.93706100
 H                 -1.63111800    2.47045900   -1.07996700
 H                 -2.55231900    4.69802300   -1.72897100
 H                 -2.78580100    6.48731500   -0.02059800
 H                 -2.08351900    6.06852700    2.32647800
 H                 -1.13399200    3.86666300    2.96144700
 C                 -2.74220100   -0.35503100    5.04177600
 H                 -2.05785000    0.24110700    5.65534600
 H                 -3.19232700   -1.12024200    5.68221400
 H                 -1.23480200   -1.71171900    4.21905300
 H                 -2.71048200   -1.61692500    3.27016900
 H                 -0.59252900   -1.34334700    1.36344600
 H                  0.58739400   -0.79968000    2.53840900
 H                 -3.53741300    0.30653900    4.68628900
 Pd                 1.30702700    0.48313500   -0.52130100
 O                  1.73740700    3.68362400   -1.40730700
 C                  1.36160700    3.43702300   -2.58751100
 O                  1.46293100    2.34033300   -3.20739900
 C                  0.74076700    4.60336200   -3.38410400
 H                 -0.19418700    4.28320800   -3.85899600
 H                  0.55106000    5.47372900   -2.74885100
 H                  1.42229000    4.89922500   -4.19297000
 O                  0.00699100   -1.05080500   -1.23362800
 C                 -1.24533200   -0.94027200   -1.47918600
 O                 -1.90468800    0.12403100   -1.42794600
 C                 -1.94858000   -2.24835500   -1.82581900
 H                 -1.23800300   -2.99934100   -2.17845600
 H                 -2.43803400   -2.63402200   -0.92351100
 H                 -2.72342200   -2.08085300   -2.57870500
 P                  2.63938500   -0.26188200   -2.38948900
 P                  2.92406400    1.76404600    0.56297600
 C                  3.38853700   -1.86925600   -1.86126200
 C                  3.74076700    0.60334100    1.75278900
 C                  4.17322900   -1.85144700   -0.70197000
 C                  3.13560900   -3.12186500   -2.43502700
 C                  4.35970600   -0.53476000    1.21862100
 C                  3.68868800    0.70266700    3.14971600
 C                  4.66705900   -2.98705800   -0.05803500
 O                  4.42591300   -0.60329000   -0.15874000
 C                  3.63566600   -4.28300300   -1.83952100
 H                  2.53065600   -3.19751200   -3.33318700
 C                  4.86520400   -1.59122000    1.97975200
 C                  4.20880700   -0.32004500    3.94810800
 H                  3.22967100    1.56772300    3.61854300
 C                  4.38001800   -4.21977000   -0.65832900
 C                  5.49133400   -2.77849800    1.22550300
 H                  3.43083200   -5.24955600   -2.29153800
 C                  4.77642900   -1.45969700    3.37152000
 H                  4.16363300   -0.23323300    5.03025900
 H                  4.73496800   -5.14113900   -0.20807900
 C                  5.53243200   -4.04808900    2.09079400
 C                  6.94602800   -2.40016400    0.82755300
 H                  5.15402100   -2.24552600    4.01753500
 H                  6.00134800   -4.87257300    1.54470200
 H                  6.13545800   -3.88622100    2.98980900
 H                  4.53056600   -4.36584000    2.39997500
 H                  7.40930700   -3.21555500    0.26005100
 H                  6.97203200   -1.49826700    0.20808000
 H                  7.55067600   -2.21529600    1.72316700
 C                  4.04977200    0.63056500   -3.17181400
 H                  3.68263500    1.61946400   -3.45388400
 H                  4.90153000    0.71371800   -2.49618800
 H                  4.36743400    0.08009600   -4.06468200
 C                  1.60601100   -0.66927000   -3.84965200
 H                  2.20645700   -1.12842500   -4.64280300
 H                  0.78675900   -1.33154700   -3.56797300
 H                  1.19920400    0.28420200   -4.19711600
 C                  4.34305000    2.55554500   -0.30101200
 H                  4.99856000    1.81413600   -0.75517600
 H                  3.92089800    3.22268500   -1.05504000
 H                  4.91891500    3.13044900    0.43341600
 C                  2.31991600    3.15153000    1.59870900
 H                  1.87476100    3.86961400    0.90527700
 H                  1.56718000    2.82199600    2.31571300
 H                  3.15542500    3.62142800    2.12913000
 C                 -8.27717900   -1.82640700    0.10322300
 C                 -6.95439700   -1.61942500   -0.29988200
 C                 -6.02477600   -1.07523600    0.60916000
 C                 -6.44538900   -0.77937600    1.91063100
 C                 -7.76956400   -0.97056700    2.30113300
 C                 -8.68947800   -1.49232800    1.39287100
 H                 -8.98420100   -2.26181900   -0.59359400
 H                 -5.71825600   -0.38238200    2.61126400
 H                 -8.07834000   -0.71707000    3.31138100
 H                 -9.72301400   -1.65234400    1.68592100
 C                 -4.57748200   -0.80172700    0.28888700
 O                 -3.68199500   -1.12216300    1.06334500
 O                 -4.40853600   -0.16464400   -0.85137000
 H                 -3.40948500   -0.04641800   -1.06944800
 C                 -6.56852200   -2.03014700   -1.70392700
 F                 -5.36539800   -2.65097700   -1.73950100
 F                 -6.51560800   -0.99175900   -2.56042100
 F                 -7.46458100   -2.90725400   -2.22175800
 
  25   
1-D3  SCF Done:  E(RM06) =  -539.380797473
C                 -1.99681500   -0.83335500    0.17844100
 C                 -3.00934200    0.19682400   -0.14987700
 O                 -2.76495400   -0.17188500    1.21422400
 H                 -2.27731500   -1.87677200    0.02758500
 H                 -2.63204500    1.19032700   -0.40371000
 C                 -4.36150200   -0.15695800   -0.72241900
 C                 -5.46843400    0.77160600   -0.20908300
 H                 -4.59648200   -1.19744500   -0.46618100
 H                 -4.30002200   -0.10003300   -1.81795100
 H                 -6.43931200    0.49588000   -0.63588600
 H                 -5.54969000    0.71434900    0.88216400
 H                 -5.26998400    1.81657400   -0.47779200
 C                 -0.58249400   -0.56330700    0.12333000
 C                  0.61371000   -0.36058800    0.07344600
 C                  2.01856500   -0.11133800    0.00634100
 C                  2.92907300   -1.17764100   -0.13521600
 C                  2.51439200    1.20576300    0.08070100
 C                  4.29781600   -0.92792200   -0.20239900
 H                  2.55195600   -2.19433000   -0.19105700
 C                  3.88499500    1.44506800    0.01568900
 H                  1.81620200    2.02998700    0.19077000
 C                  4.78033000    0.38147200   -0.12681100
 H                  4.99031200   -1.75816000   -0.31217000
 H                  4.25538000    2.46489700    0.07564400
 H                  5.84887400    0.57206100   -0.17807500
 
 47   
Cat-pd0-D3  SCF Done:  E(RM06) =  -1624.02335705
Pd                -2.32455400    0.00004700   -0.57948000
 P                 -1.61731600    2.07300200    0.12248900
 P                 -1.61739500   -2.07293400    0.12246400
 C                  0.20978800    2.25411400   -0.13134700
 C                  0.20971000   -2.25412000   -0.13132000
 C                  1.07214700    1.17605300    0.13914000
 C                  0.79963900    3.42322800   -0.63785000
 C                  1.07210600   -1.17608700    0.13916100
 C                  0.79952500   -3.42326700   -0.63778700
 C                  2.45704800    1.22970800   -0.06398000
 O                  0.52050700   -0.00000400    0.62563600
 C                  2.17294000    3.49818900   -0.87007900
 H                  0.18329200    4.28436000   -0.87207100
 C                  2.45700800   -1.22979500   -0.06394900
 C                  2.17282700   -3.49828500   -0.86999500
 H                  0.18315100   -4.28438200   -0.87199800
 C                  2.99673700    2.40905600   -0.58555100
 C                  3.27202000   -0.00005100    0.34987800
 H                  2.60322800    4.41121700   -1.27253100
 C                  2.99665900   -2.40917400   -0.58548700
 H                  2.60308600   -4.41133900   -1.27241900
 H                  4.06303300    2.48523300   -0.76873100
 C                  4.68093700   -0.00007900   -0.25915900
 C                  3.40425900   -0.00003200    1.89910600
 H                  4.06295300   -2.48539400   -0.76865800
 H                  5.24454500    0.87767600    0.07242200
 H                  5.24453100   -0.87782600    0.07246700
 H                  4.65234400   -0.00010700   -1.35423200
 H                  3.95020500    0.89009700    2.23297500
 H                  2.42236400   -0.00002200    2.38197600
 H                  3.95019700   -0.89015800    2.23299700
 C                 -1.70498000    2.15935500    1.97752700
 H                 -2.75449400    2.13964200    2.29008200
 H                 -1.20493500    1.28342500    2.39959000
 H                 -1.22718900    3.06837600    2.36254900
 C                 -2.26176100    3.76289200   -0.29352200
 H                 -3.32966500    3.76420000   -0.04822700
 H                 -1.77285900    4.56697400    0.26973200
 H                 -2.16737900    3.95639200   -1.36695600
 C                 -1.70515000   -2.15939600    1.97749200
 H                 -1.20513000   -1.28349300    2.39964000
 H                 -2.75468200   -2.13970000    2.28998900
 H                 -1.22738300   -3.06844200    2.36248500
 C                 -2.26191300   -3.76276400   -0.29367700
 H                 -1.77310500   -4.56690700    0.26957100
 H                 -3.32983500   -3.76401700   -0.04846300
 H                 -2.16746100   -3.95621400   -1.36711400
 
 61   
Cat-pdII-D3  SCF Done:  E(RM06) =  -2080.93392198
P                  0.62115000   -1.92708900    0.80106800
 P                  0.34037500    1.64576900    1.28736300
 C                 -0.95409000   -2.29430300   -0.06605700
 C                 -1.30604000    2.00498000    0.57237800
 C                 -1.98620300   -1.36086800    0.05239100
 C                 -1.16809500   -3.38639800   -0.91897200
 C                 -2.17713700    0.92910000    0.40075200
 C                 -1.71513900    3.25091900    0.08046400
 C                 -3.19045600   -1.42368100   -0.65153400
 O                 -1.75194700   -0.29282300    0.89879800
 C                 -2.36785500   -3.49489500   -1.62448100
 H                 -0.39791700   -4.13863300   -1.05344700
 C                 -3.39642600    1.00280600   -0.27437900
 C                 -2.94314100    3.37244300   -0.57103900
 H                 -1.06898100    4.11696800    0.17162100
 C                 -3.36314400   -2.52024600   -1.50246800
 C                 -4.20550700   -0.29619600   -0.40775100
 H                 -2.52435500   -4.33954900   -2.28910500
 C                 -3.76857400    2.25993900   -0.76123200
 H                 -3.25095600    4.33960800   -0.95764100
 H                 -4.27494000   -2.62149600   -2.08120900
 C                 -5.25445000   -0.20950900   -1.52464900
 C                 -4.92674800   -0.56912700    0.94102100
 H                 -4.70286600    2.37969900   -1.29931000
 H                 -5.83115400   -1.13786000   -1.58659400
 H                 -5.97040400    0.59206200   -1.31779200
 H                 -4.79340100   -0.01988800   -2.49971800
 H                 -5.48362400   -1.51181000    0.88991300
 H                 -4.21214600   -0.63777400    1.76715400
 H                 -5.63131400    0.24028100    1.16399900
 C                  0.22940700   -2.17239200    2.58479300
 H                  1.09875500   -1.88518900    3.18424400
 H                 -0.62942300   -1.56841000    2.87802500
 H                 -0.00376400   -3.22679100    2.76800600
 C                  1.67574700   -3.38430500    0.44971000
 H                  2.61502600   -3.24885900    0.99102500
 H                  1.18194100   -4.30433800    0.77861200
 H                  1.90182800   -3.43254900   -0.61659000
 C                 -0.01240800    1.29908000    3.06499600
 H                 -0.73389000    0.48845000    3.16420000
 H                  0.91777800    1.01831400    3.56951600
 H                 -0.42535200    2.19469400    3.54146900
 C                  1.17124900    3.27765500    1.40682400
 H                  0.60913600    3.94009500    2.07371900
 H                  2.17667200    3.12348700    1.80698800
 H                  1.25268700    3.72773700    0.41778200
 Pd                 1.62000200    0.07324600    0.13410900
 O                  1.04637700    2.43935600   -1.77722600
 C                  2.25119300    2.38610500   -1.50108900
 O                  2.78695300    1.64637700   -0.57759800
 C                  3.27098500    3.24421800   -2.24371900
 H                  3.89756300    3.79396100   -1.53302400
 H                  3.93408700    2.59454200   -2.82660800
 H                  2.76607400    3.94308100   -2.91494500
 O                  4.21203500   -1.33191500    0.74216500
 C                  3.98642900   -1.40959300   -0.47124000
 O                  2.86731500   -1.09915500   -1.05871400
 C                  5.05267800   -1.90815800   -1.44095100
 H                  5.42089100   -1.06049600   -2.03118000
 H                  5.88759000   -2.35297200   -0.89390900
 H                  4.63197500   -2.63604300   -2.14267200
 
 18   
CF3BzOH-D3  SCF Done:  E(RM06) =  -757.698791862
C                  0.74117400   -1.88332400    0.05627500
 C                  0.06355400   -0.66181000    0.01377100
 C                  0.80262000    0.54044100    0.01516500
 C                  2.20184600    0.47991300    0.02422200
 C                  2.86817600   -0.74226100    0.08098600
 C                  2.13473600   -1.92690000    0.10401100
 H                  0.17401000   -2.80654000    0.03719400
 H                  2.75877600    1.41032200   -0.00582700
 H                  3.95374600   -0.76617000    0.10181300
 H                  2.64089900   -2.88689800    0.14374000
 C                  0.22229700    1.92182500   -0.01281700
 O                  0.72113800    2.84803600   -0.61944600
 O                 -0.87166000    2.06139700    0.75995800
 H                 -1.16803800    2.98778100    0.65903100
 C                 -1.44707300   -0.69535400   -0.08102700
 F                 -1.91635100    0.19747900   -0.98089700
 F                 -2.04968200   -0.44158400    1.09891900
 F                 -1.88721200   -1.91246600   -0.48064200
 
 72   
IN1a-D3  SCF Done:  E(RM06) =  -2163.44992418
C                 -2.61603800   -0.02189900   -0.51835100
 C                 -2.27221800    1.20705000   -0.39840100
 C                 -2.44238700    2.59578900   -0.76354700
 C                 -1.32413700    3.39591700   -1.07240800
 C                 -3.72309500    3.17982200   -0.82695600
 C                 -1.48317400    4.73126900   -1.43853200
 H                 -0.33452300    2.95010900   -1.02584100
 C                 -3.87573500    4.51978300   -1.18223300
 H                 -4.59223300    2.57317600   -0.58730400
 C                 -2.75889300    5.30207000   -1.49025300
 H                 -0.60795800    5.32921300   -1.68126800
 H                 -4.87161800    4.95459100   -1.22082400
 H                 -2.88159900    6.34576700   -1.76741600
 Pd                -0.98591700    0.04576500    0.77709200
 P                 -0.13331000   -2.13741800    1.21271900
 P                  0.57282400    1.50149400    1.83675000
 C                  1.16895900   -2.49016200   -0.05016000
 C                 -1.25175000   -3.60081100    1.08622300
 C                  0.76014100   -2.54810800    2.78701000
 C                  2.00583000    1.79803100    0.71730000
 C                 -0.00413100    3.19976800    2.27620300
 C                  1.41848900    1.03696800    3.42141600
 C                  2.23698000   -1.59093300   -0.17672200
 C                  1.10546900   -3.53484800   -0.98285800
 H                 -1.97938600   -3.53026500    1.90243700
 H                 -1.79441700   -3.56034900    0.13879700
 H                 -0.71443600   -4.55175400    1.18037200
 H                  0.09989400   -2.34967300    3.63844200
 H                  1.06836900   -3.59993200    2.80727100
 H                  1.64798700   -1.92027200    2.88109400
 C                  2.68216700    0.67251700    0.22800800
 C                  2.38327400    3.04540800    0.19993300
 H                 -0.46355000    3.68741700    1.41266800
 H                 -0.77731000    3.08834900    3.04448100
 H                  0.79974400    3.82921900    2.67523500
 H                  2.04178600    1.85843000    3.79319300
 H                  0.66171500    0.78943900    4.17374500
 H                  2.05022200    0.16142400    3.26055100
 C                  3.20671300   -1.66432500   -1.18103400
 O                  2.30291100   -0.55535900    0.74201400
 C                  2.06152600   -3.64485800   -1.99422400
 H                  0.29298100   -4.25256400   -0.94162600
 C                  3.67272900    0.72260800   -0.75584600
 C                  3.37538800    3.13431100   -0.77926700
 H                  1.88702700    3.94885700    0.54050800
 C                  3.09813500   -2.71505300   -2.09844200
 C                  4.32049300   -0.60671300   -1.16753600
 H                  1.99219500   -4.45582900   -2.71399700
 C                  4.00793200    1.98472200   -1.25921400
 H                  3.65266000    4.10611800   -1.17845300
 H                  3.82066800   -2.81398900   -2.90159800
 C                  5.35572700   -1.00196100   -0.07785200
 C                  5.03910800   -0.50499800   -2.51987700
 H                  4.76497400    2.07916000   -2.03035000
 H                  5.81199100   -1.96873000   -0.32062900
 H                  6.14892600   -0.24779000   -0.01441700
 H                  4.88303300   -1.08457200    0.90590600
 H                  5.51002100   -1.45801400   -2.78039700
 H                  4.35016500   -0.22741100   -3.32477700
 H                  5.84018800    0.23959600   -2.47630700
 C                 -3.52890900   -0.94646800   -1.17809400
 C                 -4.18606000   -2.05156900   -0.44964500
 O                 -3.10769800   -2.32566300   -1.35588100
 C                 -5.53858400   -2.60262100   -0.83228500
 C                 -5.60271200   -4.12142800   -0.63303500
 H                 -5.74451600   -2.35269700   -1.88038900
 H                 -6.30595500   -2.10694800   -0.22185000
 H                 -6.58591000   -4.51770900   -0.91166800
 H                 -4.84707100   -4.62167200   -1.24959800
 H                 -5.41587500   -4.39245500    0.41389600
 H                 -3.90732300   -2.17088000    0.60047300
 H                 -4.05052300   -0.55115100   -2.05362600
 
 90   
IN2a-D3  SCF Done:  E(RM06) =  -2921.17330923
C                 -0.47514600    1.89046800   -0.98751300
 C                 -0.96723300    0.76725000   -1.31967900
 C                 -1.96405300   -0.25257600   -1.54254800
 C                 -2.19536900   -1.24394900   -0.56825500
 C                 -2.66017100   -0.32805100   -2.76376300
 C                 -3.10817900   -2.26955500   -0.80879400
 H                 -1.65742300   -1.19315800    0.37188200
 C                 -3.56448400   -1.36162800   -2.99947000
 H                 -2.47740300    0.42650500   -3.52347600
 C                 -3.79442800   -2.33721200   -2.02507300
 H                 -3.28746200   -3.01554200   -0.03849400
 H                 -4.09619600   -1.40277500   -3.94680000
 H                 -4.50386200   -3.13945600   -2.21008300
 Pd                 1.13313100    0.66618400   -1.60391500
 P                  3.25764900    1.68356100   -1.33580100
 P                  1.59988400   -1.59398000   -2.18354300
 C                  3.95314200    1.30306500    0.33134100
 C                  3.36308200    3.52722700   -1.43575000
 C                  4.67196600    1.22489600   -2.44546300
 C                  1.91888400   -2.52914200   -0.62631400
 C                  0.28381600   -2.58544800   -3.01716700
 C                  3.07033500   -2.05678100   -3.21541700
 C                  4.00600700   -0.04025000    0.72914000
 C                  4.31169200    2.26340700    1.28796800
 H                  3.06043500    3.81310000   -2.44930100
 H                  4.37172900    3.91408500   -1.24832100
 H                  4.38590400    1.40207800   -3.48811900
 H                  5.56987100    1.80890000   -2.21227800
 H                  4.89994400    0.16409400   -2.32394300
 C                  2.92546100   -2.05806100    0.22783200
 C                  1.13896900   -3.59811400   -0.16297100
 H                 -0.64929400   -2.53908000   -2.45083900
 H                  0.10070000   -2.13180100   -3.99710500
 H                  0.57654500   -3.63189600   -3.16122900
 H                  3.10754300   -3.13633400   -3.40130200
 H                  3.01736500   -1.52646400   -4.17254700
 H                  3.98553800   -1.75594600   -2.70154500
 C                  4.33504700   -0.45987200    2.02130800
 O                  3.68369700   -0.98989700   -0.22464500
 C                  4.66051100    1.88015000    2.58444200
 H                  4.29959500    3.31792000    1.03361600
 C                  3.17899900   -2.57925400    1.49935500
 C                  1.36286400   -4.14293700    1.10296900
 H                  0.33583200   -3.99188500   -0.77708900
 C                  4.65890400    0.53293600    2.95255700
 C                  4.34544600   -1.97099800    2.29125400
 H                  4.92523300    2.63786000    3.31676200
 C                  2.36887900   -3.63647400    1.92892600
 H                  0.74415600   -4.96510700    1.45212000
 H                  4.91566900    0.26125900    3.97080500
 C                  5.67115800   -2.55698100    1.73044700
 C                  4.25727700   -2.29235200    3.78969400
 H                  2.51691500   -4.07126700    2.91174700
 H                  6.53072500   -2.11897100    2.25118400
 H                  5.69503100   -3.64397500    1.87019700
 H                  5.77534200   -2.34709500    0.66132600
 H                  5.11153100   -1.86953600    4.32769500
 H                  3.33712400   -1.89941200    4.23535400
 H                  4.28749300   -3.37396600    3.95386100
 C                 -0.56631000    3.22347300   -0.42155100
 C                 -0.61715900    3.45471800    1.03488100
 O                 -1.81436000    3.65685200    0.23754700
 H                 -0.14373100    4.02234300   -1.03071500
 C                 -6.44998200   -1.39458200    1.50636800
 C                 -5.59967500   -0.35645400    1.11123500
 C                 -4.40539800   -0.12946500    1.83400100
 C                 -4.10837400   -0.96555800    2.91918100
 C                 -4.96514900   -1.99112800    3.30923100
 C                 -6.14413500   -2.20526200    2.59911200
 H                 -7.35837900   -1.57743100    0.94594700
 H                 -3.17812500   -0.79320500    3.44851600
 H                 -4.70990400   -2.61780800    4.15902900
 H                 -6.82495800   -3.00218400    2.88427400
 C                 -3.36050800    0.91639500    1.54462600
 O                 -2.21965500    0.81101400    1.97568400
 O                 -3.79098400    1.94845000    0.83646400
 H                 -3.01812500    2.54705100    0.60862600
 C                 -6.01954200    0.44643000   -0.10727200
 F                 -5.04766800    0.53577100   -1.03195700
 F                 -6.41507500    1.69680100    0.21339900
 F                 -7.08135200   -0.13102300   -0.73243200
 C                 -0.03838300    4.68425500    1.68852400
 C                  1.35412000    4.40552400    2.26481900
 H                 -0.71864800    5.00408400    2.48939200
 H                 -0.00063400    5.50199200    0.95790100
 H                  1.76398200    5.29755000    2.75183700
 H                  1.32411500    3.59863400    3.00663100
 H                  2.05122800    4.09576500    1.47975200
 H                 -0.68056700    2.56263300    1.65731500
 H                  2.65811100    3.98628400   -0.73706600
 
 90   
TS1a-D3  SCF Done:  E(RM06) =  -2921.15784847
C                  1.14552300   -1.33228600   -0.59699200
 C                  1.36314100   -0.09306100   -0.74596600
 C                  2.26096100    1.04156000   -0.74106500
 C                  2.55087300    1.70901800    0.46197900
 C                  2.82838500    1.51007400   -1.93946600
 C                  3.39306200    2.82073400    0.46014900
 H                  2.14427900    1.32198400    1.38951500
 C                  3.67653300    2.61495300   -1.93180100
 H                  2.60670900    0.99164600   -2.86771800
 C                  3.95795400    3.27832900   -0.73306000
 H                  3.62715100    3.31525500    1.39862900
 H                  4.12190900    2.95767800   -2.86213000
 H                  4.62161500    4.13884800   -0.72799800
 Pd                -0.71739500   -0.29207500   -1.18335500
 P                 -2.64123300   -1.63729100   -1.67106900
 P                 -1.44007900    1.94953800   -1.43470500
 C                 -3.96433700   -1.65577800   -0.38974100
 C                 -2.32843700   -3.43085700   -1.98844600
 C                 -3.58574100   -1.18991000   -3.20040200
 C                 -2.46342700    2.50880800   -0.00881300
 C                 -0.16484700    3.27127600   -1.58520900
 C                 -2.52373700    2.36445400   -2.87866400
 C                 -4.40856400   -0.42241800    0.10297100
 C                 -4.47843400   -2.80923300    0.21991600
 H                 -1.60976100   -3.49761700   -2.81251700
 H                 -3.23666200   -3.97415000   -2.27331400
 H                 -2.89292800   -1.13058700   -4.04666000
 H                 -4.36172900   -1.93270800   -3.41687400
 H                 -4.05835400   -0.21474700   -3.06769400
 C                 -3.60750100    1.76734200    0.31258000
 C                 -2.13240500    3.57343900    0.84174000
 H                  0.52259800    3.24687400   -0.73641300
 H                  0.42052800    3.07255500   -2.48773100
 H                 -0.61874700    4.26507100   -1.66755200
 H                 -2.71424900    3.44260900   -2.92766400
 H                 -2.03085200    2.04165000   -3.80185500
 H                 -3.47747100    1.84196600   -2.78751600
 C                 -5.27846100   -0.28097800    1.18727700
 O                 -3.91858300    0.70925500   -0.52444800
 C                 -5.36246000   -2.70681300    1.29532500
 H                 -4.16886900   -3.79158600   -0.12050100
 C                 -4.41942700    2.02181400    1.42126200
 C                 -2.91733600    3.85352200    1.96171100
 H                 -1.25154100    4.17582700    0.64602500
 C                 -5.74811700   -1.45616200    1.78357900
 C                 -5.66711000    1.14512700    1.59971600
 H                 -5.74386900   -3.60858200    1.76589500
 C                 -4.04686600    3.08448500    2.25157200
 H                 -2.64490700    4.67612700    2.61691100
 H                 -6.42040900   -1.40324300    2.63311300
 C                 -6.76145800    1.65424400    0.62059300
 C                 -6.21734900    1.20292600    3.03162900
 H                 -4.63673200    3.32070100    3.13059300
 H                 -7.65797300    1.02782600    0.69404000
 H                 -7.03640500    2.68740600    0.86252100
 H                 -6.40982200    1.62756300   -0.41567200
 H                 -7.11886100    0.58926900    3.12401400
 H                 -5.48184700    0.85175600    3.76322400
 H                 -6.50679900    2.22534600    3.29362900
 C                  0.88041200   -2.66125800   -0.32722100
 C                  0.92558400   -3.25767600    1.03230800
 O                  2.15533000   -3.74714700    0.56730900
 H                  0.64390200   -3.33648000   -1.14183500
 C                  6.81067500    1.07791300    0.69567000
 C                  5.84926400    0.06641000    0.59617600
 C                  4.98861500   -0.18170200    1.68473200
 C                  5.11194000    0.60537300    2.83620600
 C                  6.08540100    1.59611300    2.93721900
 C                  6.93890800    1.83354300    1.86027700
 H                  7.45664500    1.28254800   -0.14977600
 H                  4.41875500    0.42474000    3.65089900
 H                  6.17043500    2.18349700    3.84736500
 H                  7.69685900    2.60970900    1.91742100
 C                  3.87499700   -1.19915900    1.69676000
 O                  2.82235400   -0.95892400    2.28266600
 O                  4.16230900   -2.31613700    1.07401600
 H                  3.29887600   -2.90767100    0.93060800
 C                  5.77906100   -0.70017000   -0.70979700
 F                  4.51898900   -0.88146500   -1.15379700
 F                  6.36351700   -1.91409900   -0.62335100
 F                  6.43346700   -0.03627000   -1.70138800
 C                 -0.10046000   -4.32065200    1.39261400
 C                 -1.41542600   -3.70694800    1.88178900
 H                  0.34127100   -4.95394700    2.17343500
 H                 -0.26569300   -4.96998800    0.52180600
 H                 -2.17426000   -4.47486200    2.07155700
 H                 -1.26459400   -3.14881800    2.81394100
 H                 -1.82476700   -3.00294500    1.14958700
 H                  1.02639500   -2.50366000    1.82330900
 H                 -1.88135800   -3.90337200   -1.10982600
 
 90   
IN3a-D3  SCF Done:  E(RM06) =  -2921.18683287
C                  1.39378900   -0.89052700   -0.63566700
 C                  1.59865400    0.33969700   -0.81482900
 C                  2.47744300    1.47883500   -0.83081000
 C                  3.08761700    1.89465400    0.36796900
 C                  2.74465700    2.16649100   -2.02804900
 C                  3.95280200    2.98809800    0.35556100
 H                  2.90468800    1.32415400    1.27468700
 C                  3.61290700    3.25536900   -2.02790200
 H                  2.27432800    1.83337900   -2.94922300
 C                  4.21468000    3.67130800   -0.83532000
 H                  4.44028400    3.29144000    1.27776800
 H                  3.82498900    3.77760600   -2.95704500
 H                  4.89400700    4.51969500   -0.83785700
 Pd                -0.59054400   -0.11522300   -1.12044500
 P                 -2.42249200   -1.39759600   -1.93178300
 P                 -1.43462600    2.10441800   -1.11466600
 C                 -3.82840600   -1.70552100   -0.79940300
 C                 -1.95622200   -3.06831200   -2.55066000
 C                 -3.21950800   -0.68857800   -3.44025200
 C                 -2.49325400    2.32769600    0.37193900
 C                 -0.21744100    3.47408700   -0.98147300
 C                 -2.50350800    2.71920500   -2.49054200
 C                 -4.36669500   -0.59651300   -0.13975000
 C                 -4.29635500   -2.97191400   -0.42347600
 H                 -1.16405500   -2.93951100   -3.29578600
 H                 -2.80521900   -3.57200000   -3.02543900
 H                 -2.44441900   -0.42010900   -4.16566300
 H                 -3.89833600   -1.42135500   -3.89008700
 H                 -3.78956400    0.20463400   -3.18196700
 C                 -3.63087600    1.52356900    0.50364500
 C                 -2.19790800    3.19937700    1.43006200
 H                  0.47895700    3.29846400   -0.15834800
 H                  0.36461600    3.50905600   -1.90597800
 H                 -0.72392200    4.43521600   -0.84456900
 H                 -2.70334900    3.78846800   -2.36093900
 H                 -1.99484200    2.56012000   -3.44690200
 H                 -3.45381000    2.18430800   -2.49757000
 C                 -5.28152600   -0.68101500    0.91043900
 O                 -3.89330200    0.64396100   -0.53386900
 C                 -5.23914800   -3.09289600    0.59876200
 H                 -3.90801200   -3.86550600   -0.90067400
 C                 -4.48150600    1.54297700    1.61188800
 C                 -3.01843800    3.23729400    2.55838700
 H                 -1.31972200    3.83477700    1.38967500
 C                 -5.71353400   -1.96252800    1.27033400
 C                 -5.71950400    0.63366100    1.56949200
 H                 -5.59162200   -4.07779400    0.89060900
 C                 -4.14651000    2.41793700    2.65053800
 H                 -2.77419900    3.90826800    3.37666000
 H                 -6.42018500   -2.08924200    2.08324600
 C                 -6.78781600    1.30646500    0.66382000
 C                 -6.31924500    0.40705900    2.96398300
 H                 -4.76312200    2.46606700    3.54145700
 H                 -7.67315600    0.66545600    0.58275300
 H                 -7.09231900    2.27006200    1.08785900
 H                 -6.40034800    1.48330400   -0.34453900
 H                 -7.21059400   -0.22466800    2.90245400
 H                 -5.60194100   -0.06839400    3.64127800
 H                 -6.63857800    1.35576300    3.40627300
 C                  0.61690000   -2.00190600   -0.41626700
 C                  0.44953300   -2.53494100    1.01815700
 O                  1.28954800   -3.66559400    1.09621100
 H                  0.55965300   -2.76397300   -1.19138800
 C                  7.07897300    0.16754500    0.60525300
 C                  5.87939300   -0.55426100    0.55800500
 C                  5.02115300   -0.57564900    1.67472000
 C                  5.39945400    0.15092300    2.81187300
 C                  6.60438600    0.84850000    2.86805700
 C                  7.44970300    0.85908100    1.75707400
 H                  7.72048900    0.19621800   -0.26834300
 H                  4.71386100    0.15973800    3.65312700
 H                  6.87874200    1.38901500    3.77084900
 H                  8.38731700    1.40793100    1.78003100
 C                  3.68078500   -1.31698000    1.73501500
 O                  2.74024500   -0.69248000    2.28519600
 O                  3.67281700   -2.48300400    1.25015200
 H                  2.21989900   -3.29363900    1.19371100
 C                  5.54029800   -1.26837500   -0.73020900
 F                  4.25683400   -1.07654800   -1.11335800
 F                  5.75660500   -2.59778600   -0.67867100
 F                  6.30391300   -0.80773300   -1.76413400
 C                 -0.98861000   -2.91905300    1.38318700
 C                 -1.79981500   -1.73370800    1.91244500
 H                 -0.91438400   -3.69138600    2.15789500
 H                 -1.49623200   -3.38354200    0.52753900
 H                 -2.84045100   -2.01398400    2.10652700
 H                 -1.36532100   -1.35640100    2.84605100
 H                 -1.80618100   -0.90196000    1.19834000
 H                  0.80657000   -1.75568700    1.70272800
 H                 -1.56720500   -3.69342200   -1.74403000
 
 90   
TS2a-D3  SCF Done:  E(RM06) =  -2921.16063282
C                 -0.00896000    1.83986600   -1.23626000
 C                 -1.03469900    2.45939800   -0.82801500
 C                 -1.62451900    3.57590500   -0.12101500
 C                 -2.06155200    3.39599200    1.20584500
 C                 -1.82934000    4.81800700   -0.74641200
 C                 -2.67985500    4.44070700    1.89026500
 H                 -1.92664000    2.42929900    1.68081300
 C                 -2.45344400    5.85703200   -0.05623200
 H                 -1.50198400    4.95657600   -1.77271300
 C                 -2.88210300    5.67360500    1.26166900
 H                 -3.01035000    4.28858800    2.91453500
 H                 -2.60649000    6.81299500   -0.55011900
 H                 -3.37045000    6.48502800    1.79440300
 Pd                -1.86965400    0.63054600   -1.58650700
 P                 -1.58889700   -1.62826200   -2.32573200
 P                 -4.12651800    0.81379400   -0.94692100
 C                 -1.28629500   -2.66476200   -0.83352000
 C                 -0.17160100   -2.01780800   -3.43799800
 C                 -2.96585800   -2.53321400   -3.16976000
 C                 -4.25459300    0.21755400    0.78764100
 C                 -4.91564300    2.47943200   -0.91836900
 C                 -5.42789800   -0.16798900   -1.82116300
 C                 -2.20504200   -2.58922100    0.22234200
 C                 -0.11689600   -3.40631700   -0.61426400
 H                 -0.31369500   -1.45224800   -4.36585900
 H                 -0.12326800   -3.08567700   -3.68210500
 H                 -3.26999000   -1.97925600   -4.06442000
 H                 -2.64846100   -3.54117800   -3.45991500
 H                 -3.82242500   -2.61441800   -2.49805900
 C                 -3.76636900   -1.06465000    1.07862900
 C                 -4.66816700    1.00932200    1.86894300
 H                 -4.31761100    3.18351000   -0.33628200
 H                 -4.95420900    2.84172900   -1.95136200
 H                 -5.93544800    2.44289900   -0.51887600
 H                 -6.42178900    0.05815300   -1.41852000
 H                 -5.40668900    0.07261000   -2.88929900
 H                 -5.23088600   -1.23380500   -1.69626600
 C                 -2.00563600   -3.18032000    1.47248600
 O                 -3.35258400   -1.83812500    0.00767000
 C                  0.10876500   -4.01978000    0.61882900
 H                  0.64605900   -3.46191800   -1.38216800
 C                 -3.64764300   -1.57533100    2.37423300
 C                 -4.56716900    0.52762500    3.17535600
 H                 -5.04208800    2.01326400    1.69810800
 C                 -0.82001700   -3.90119200    1.65517100
 C                 -3.11359300   -3.00686500    2.52070500
 H                  1.02653300   -4.57784000    0.78026300
 C                 -4.05442900   -0.74750900    3.42657300
 H                 -4.88301400    1.15306200    4.00567600
 H                 -0.61129600   -4.37121600    2.61022300
 C                 -4.26554700   -3.99374200    2.18294800
 C                 -2.61475600   -3.29578800    3.94303400
 H                 -3.97433700   -1.09393700    4.45124500
 H                 -3.90706500   -5.02790600    2.24078300
 H                 -5.09223600   -3.87056900    2.89224800
 H                 -4.65195100   -3.82201600    1.17340200
 H                 -2.26007400   -4.32782700    4.02413800
 H                 -1.79794100   -2.62521000    4.23078900
 H                 -3.42701000   -3.18484200    4.66822800
 C                  1.02500200    1.01670400   -1.63694600
 C                  1.74819800    0.13187600   -0.80295200
 O                  2.30679400   -0.94349900   -1.52243200
 H                  1.34509900    1.06692900   -2.67676800
 C                  8.48480700    0.61727800    1.19430900
 C                  7.34875400    0.20253600    0.49287700
 C                  6.09977700    0.79382700    0.76945400
 C                  6.03320500    1.80907100    1.73169400
 C                  7.16556700    2.20625700    2.44126400
 C                  8.39541500    1.60578200    2.17442000
 H                  9.44558900    0.17104800    0.96459600
 H                  5.07419000    2.28035000    1.91773500
 H                  7.08689500    2.98586800    3.19407700
 H                  9.28693500    1.91090000    2.71490600
 C                  4.81149500    0.36089700    0.10945300
 O                  4.00286300    1.33415300   -0.16231800
 O                  4.59453400   -0.84726900   -0.08081300
 H                  3.17539800   -1.12648800   -1.08188300
 C                  7.51999000   -0.85973400   -0.57113100
 F                  6.83994600   -0.56921400   -1.70113600
 F                  7.13253100   -2.08362300   -0.15818700
 F                  8.82569500   -0.98143300   -0.93546800
 C                  1.19327500   -0.25355600    0.57199400
 C                  1.22469900    0.85040400    1.63550500
 H                  1.78083700   -1.10878100    0.92054200
 H                  0.16104900   -0.61266500    0.43711900
 H                  0.81762200    0.47501700    2.58244200
 H                  2.24921000    1.19215300    1.81752500
 H                  0.63014100    1.71997500    1.34027800
 H                  2.84912900    0.88765200   -0.51723700
 H                  0.76770700   -1.69936500   -2.97642200
 
 90   
IN4a-D3  SCF Done:  E(RM06) =  -2921.19635062 
C                  0.07700800    1.94514400    0.52843500
 C                 -1.01306700    2.49926100    0.14378300
 C                  1.27506400    1.90726300    1.31584200
 C                 -2.05281700    3.49734700    0.23508700
 C                 -3.35115900    3.12366000    0.64541100
 C                 -1.82210700    4.84962000   -0.08873700
 C                 -4.36725200    4.07048300    0.75091400
 H                 -3.54561900    2.07918400    0.87137200
 C                 -2.84605400    5.79246600    0.01292900
 H                 -0.83836800    5.15099300   -0.43600000
 C                 -4.12186400    5.41161200    0.43557800
 H                 -5.35700700    3.75890300    1.07645000
 H                 -2.64493500    6.82990300   -0.24338800
 H                 -4.91713300    6.14826700    0.51263200
 Pd                -0.86059600    0.64889900   -0.84095200
 P                  0.30112600   -1.41832000   -0.98140200
 P                 -2.86493100    0.30525800   -2.07690100
 C                 -0.37581000   -2.57337100    0.29128400
 C                  2.11724400   -1.45202600   -0.64495200
 C                  0.23941100   -2.46894200   -2.51018400
 C                 -4.09988500   -0.50653100   -0.97231200
 C                 -3.76556400    1.78593800   -2.71610000
 C                 -2.93219900   -0.78889200   -3.57451800
 C                 -1.75974300   -2.79888800    0.31024000
 C                  0.37543400   -3.14219400    1.33003000
 H                  2.60481100   -0.84099500   -1.41072300
 H                  2.33211200   -1.00784000    0.32888300
 H                  2.53837300   -2.46259200   -0.67723500
 H                  0.59851000   -1.88316100   -3.36346400
 H                  0.85667200   -3.36860300   -2.40322000
 H                 -0.79144200   -2.77122100   -2.70547700
 C                 -3.72423800   -1.70595600   -0.35156800
 C                 -5.33103200    0.04830100   -0.59393800
 H                 -3.90581500    2.52023300   -1.91828600
 H                 -3.13244100    2.24422100   -3.48406000
 H                 -4.73444600    1.53451000   -3.16294500
 H                 -3.92924500   -0.78558000   -4.03017700
 H                 -2.19842400   -0.43920600   -4.30891800
 H                 -2.67950700   -1.81215300   -3.28955600
 C                 -2.42095900   -3.51646800    1.31128100
 O                 -2.50235000   -2.24328800   -0.71892400
 C                 -0.25062900   -3.87423300    2.34090200
 H                  1.45039800   -2.99781500    1.36961900
 C                 -4.48790300   -2.35619000    0.62145600
 C                 -6.12072100   -0.57392900    0.37573600
 H                 -5.66609200    0.98155800   -1.03515100
 C                 -1.63583500   -4.05183700    2.33835000
 C                 -3.94161300   -3.67982400    1.17507500
 H                  0.34472200   -4.30139700    3.14318800
 C                 -5.70182000   -1.76076200    0.98227600
 H                 -7.06811200   -0.12789400    0.66600200
 H                 -2.10046300   -4.61070300    3.14357400
 C                 -4.22007400   -4.79558800    0.12957900
 C                 -4.60499200   -4.06987300    2.50322600
 H                 -6.32854200   -2.21964000    1.73936700
 H                 -3.80982700   -5.75148300    0.47560200
 H                 -5.29926200   -4.91322100   -0.02306500
 H                 -3.76252200   -4.55659800   -0.83554800
 H                 -4.21735100   -5.02783800    2.86394300
 H                 -4.43705700   -3.31402900    3.27791200
 H                 -5.68408500   -4.19859300    2.37241700
 C                  1.81713000    2.98097500    1.96786600
 O                  2.96995000    2.89690200    2.66522300
 C                  1.19586300    4.34693900    2.00569900
 C                  0.08401300    4.44577200    3.06500500
 H                  0.77022000    4.56763000    1.02155600
 H                  1.98176100    5.08235600    2.20906300
 H                 -0.36488000    5.44535700    3.05401700
 H                 -0.70710900    3.71778300    2.86247800
 H                  0.48081200    4.25633700    4.06891800
 H                  1.74170400    0.93595400    1.46186700
 H                  2.79132600    1.97443300   -0.03280000
 C                  7.26610600   -1.22628700   -1.14569000
 C                  6.23125600   -0.76019100   -0.33234900
 C                  5.50653000    0.38807300   -0.72509400
 C                  5.83570100    1.02148700   -1.93154300
 C                  6.87888100    0.55391900   -2.72888300
 C                  7.59745200   -0.57109000   -2.33295700
 H                  7.81337900   -2.11426400   -0.85364700
 H                  5.27172000    1.89550300   -2.23566900
 H                  7.12350600    1.06786800   -3.65369000
 H                  8.41052900   -0.94931500   -2.94546700
 C                  4.42058100    0.98942000    0.10839300
 O                  3.52612800    1.65868300   -0.62287000
 O                  4.36969900    0.89650800    1.32811400
 C                  5.92350600   -1.54497800    0.92909500
 F                  4.60372800   -1.81302600    1.05675500
 F                  6.32927800   -0.91173100    2.04498600
 F                  6.55090400   -2.74810700    0.92206800
 H                  3.42795800    2.05725500    2.43343200

90   
TS7a-D3  SCF Done:  E(RM06) =  -2921.18593071 
C                  1.61378400    0.95288800    1.52634600
 C                  1.74922700    1.87938600    0.58632200
 C                  2.27382700    0.32585100    2.60526500
 C                  2.33195500    3.22827000    0.62332200
 C                  2.24157300    4.07700800   -0.49510900
 C                  3.02865500    3.69282400    1.75725600
 C                  2.81185200    5.34900700   -0.47778600
 H                  1.72002300    3.72804400   -1.38038200
 C                  3.59966300    4.96335000    1.77159900
 H                  3.11462900    3.04707400    2.62574800
 C                  3.49385600    5.79963500    0.65553300
 H                  2.72797300    5.98847900   -1.35326600
 H                  4.13231800    5.30236300    2.65694800
 H                  3.94160100    6.78995900    0.66859900
 Pd                -0.06650000    0.62027600    0.40349900
 P                 -0.90855000   -1.46308900    1.12784600
 P                 -1.34999400    1.17698600   -1.58303200
 C                 -2.65319000   -1.54229800    1.72423500
 C                  0.01606000   -2.32663400    2.47147900
 C                 -0.88022500   -2.77597300   -0.17732600
 C                 -3.15742800    1.49956200   -1.46128600
 C                 -0.71280300    2.62716100   -2.52878200
 C                 -1.26334700   -0.13058500   -2.89147700
 C                 -3.66820300   -1.04556800    0.89677700
 C                 -3.03547300   -2.00078800    2.99402200
 H                  1.05651900   -2.40977400    2.14989400
 H                 -0.01322000   -1.74437600    3.39667700
 H                 -0.37965700   -3.33066700    2.66089700
 H                  0.14310500   -2.87384400   -0.55097000
 H                 -1.21245700   -3.73949100    0.22556300
 H                 -1.53293500   -2.49058500   -1.00402000
 C                 -3.93795400    0.55416200   -0.78562400
 C                 -3.80311700    2.66483100   -1.89882800
 H                 -0.73698600    3.52794900   -1.90866100
 H                  0.32874200    2.40129700   -2.77479800
 H                 -1.26665700    2.80221600   -3.45829300
 H                 -1.66801800    0.23223500   -3.84334100
 H                 -0.21396000   -0.41254800   -3.02289500
 H                 -1.83176200   -1.00932100   -2.57915400
 C                 -5.01373500   -0.96656100    1.27089200
 O                 -3.28955100   -0.59208300   -0.35474900
 C                 -4.36899100   -1.93695600    3.40109300
 H                 -2.29324800   -2.39501400    3.67984900
 C                 -5.29691700    0.71757100   -0.50532600
 C                 -5.16180900    2.85965000   -1.64290100
 H                 -3.24492000    3.43420600   -2.42244400
 C                 -5.34870500   -1.41981100    2.55090500
 C                 -6.00523800   -0.42663900    0.23097700
 H                 -4.64680800   -2.28916900    4.39060900
 C                 -5.90078900    1.89969200   -0.94739800
 H                 -5.64820000    3.77030300   -1.98142300
 H                 -6.37696300   -1.37401800    2.89301600
 C                 -6.30266700   -1.55723400   -0.79306500
 C                 -7.32712900    0.02443100    0.86758000
 H                 -6.95223300    2.07974000   -0.75088800
 H                 -6.77432900   -2.40991200   -0.29095900
 H                 -6.98049500   -1.19308500   -1.57380200
 H                 -5.38445800   -1.90848800   -1.27410100
 H                 -7.82389500   -0.81526000    1.36354700
 H                 -7.17269200    0.82069100    1.60361700
 H                 -8.01890300    0.38980400    0.10220800
 C                  3.63850000    0.17982900    2.66389200
 O                  4.49721700    0.59379600    1.73374500
 C                  4.32601300   -0.55613900    3.77934200
 C                  4.82054100   -1.93517500    3.30268200
 H                  3.64570700   -0.66492200    4.63036000
 H                  5.18367300    0.04314800    4.11096400
 H                  5.37411600   -2.44305900    4.10057000
 H                  3.97786900   -2.57166200    3.00968400
 H                  5.47649200   -1.82944100    2.43387500
 H                  1.69158600   -0.16221100    3.37898300
 H                  1.84644500    1.39293800   -0.73279200
 C                  2.93733300   -3.63989100   -2.76982700
 C                  3.03636700   -2.51745800   -1.94191200
 C                  2.93203000   -1.22671400   -2.49427800
 C                  2.70400700   -1.09213100   -3.86757100
 C                  2.62473300   -2.21378800   -4.69307300
 C                  2.74484900   -3.49041400   -4.14339300
 H                  2.99994000   -4.63191000   -2.33671400
 H                  2.59592500   -0.09450400   -4.28145400
 H                  2.46308300   -2.09014500   -5.76030100
 H                  2.67727000   -4.37032300   -4.77646600
 C                  3.03937500    0.01364200   -1.64312300
 O                  2.07892800    0.87186100   -1.82519600
 O                  3.97375600    0.13409200   -0.84566700
 C                  3.21252300   -2.73500200   -0.45583700
 F                  2.43615700   -1.89484600    0.27934300
 F                  4.48165000   -2.57560700   -0.03677400
 F                  2.83921100   -3.99051000   -0.09320800
 H                  4.08296200    0.71148600    0.83945400
 
104  
TS4b-D3  SCF Done:  E(RM06) =  -3378.08585374 
Pd                 1.66905500    0.23927000   -0.44279800
 O                 -1.21098700   -0.53383500   -0.50384900
 C                 -0.76416200   -0.84980500   -1.63361800
 O                  0.45664500   -0.67166100   -1.99542700
 C                 -1.69559400   -1.47198800   -2.65561400
 H                 -1.17417500   -1.71928500   -3.58209600
 H                 -2.14427900   -2.37213800   -2.22306800
 H                 -2.51185200   -0.77239100   -2.86456100
 O                  5.19847600    1.09734500   -0.37590600
 C                  4.84281200    1.67754500   -1.49095300
 O                  4.04573600    1.21520000   -2.31234700
 C                  5.52902600    3.02033600   -1.72071100
 H                  5.43408800    3.66543100   -0.83989900
 H                  6.60124100    2.85284400   -1.87727500
 H                  5.11417600    3.52187700   -2.59834600
 C                  4.78211500   -1.48052300   -0.27941100
 C                  6.06626200   -2.17196700   -0.38499000
 C                  7.25136400   -1.43059500   -0.53329300
 C                  6.14631300   -3.57745400   -0.33408100
 C                  8.48306900   -2.07860200   -0.62938600
 H                  7.19454200   -0.34705000   -0.56767600
 C                  7.37791300   -4.21915600   -0.43083500
 H                  5.23411100   -4.15610800   -0.21743500
 C                  8.55176900   -3.47240700   -0.57935600
 H                  9.39111700   -1.49213100   -0.74362900
 H                  7.42361800   -5.30444200   -0.39000500
 H                  9.51212100   -3.97562400   -0.65502500
 C                  3.56582600   -1.79032200   -0.11083900
 C                  2.20654400   -1.94315700    0.06694800
 C                  1.64545400   -2.36612000    1.38880200
 O                  2.33075500   -2.41799400    2.40804200
 C                  0.16843900   -2.71659700    1.42284500
 C                 -0.25115500   -3.82697900    0.44705000
 H                 -0.39510700   -1.80828200    1.18095200
 H                 -0.06411300   -3.00152600    2.45353400
 H                 -1.32285400   -4.01664800    0.54496800
 H                 -0.07531600   -3.54200100   -0.59573000
 H                  0.29585400   -4.75781800    0.64070200
 H                  1.64923000   -2.27888200   -0.80536300
 H                  4.87659000   -0.15774600   -0.36430800
 P                  2.46693500    1.14753200    1.53766600
 P                  1.00621500    2.23028000   -1.52367400
 C                  0.97040200    1.01982400    2.59227700
 C                 -0.76012700    2.49494400   -1.15159600
 C                 -0.18518200    1.70159700    2.18579400
 C                  0.85595700    0.13790000    3.67649400
 C                 -1.10767000    2.51628100    0.20160100
 C                 -1.79789000    2.42912700   -2.09042500
 C                 -1.44155000    1.52538400    2.76792300
 O                 -0.05554700    2.55624000    1.10366700
 C                 -0.38158200   -0.04538200    4.29542600
 H                  1.71027200   -0.44372300    4.00143700
 C                 -2.41255200    2.40443800    0.67339300
 C                 -3.12111000    2.35188800   -1.65379100
 H                 -1.57540200    2.39086300   -3.15230000
 C                 -1.51779700    0.62880800    3.84002800
 C                 -2.61445200    2.33859300    2.19415600
 H                 -0.46596400   -0.73916400    5.12669000
 C                 -3.42259100    2.32038300   -0.28964000
 H                 -3.92704600    2.26446900   -2.37502700
 H                 -2.47030200    0.44367100    4.32461500
 C                 -3.97346900    1.72196700    2.55580200
 C                 -2.53582000    3.77900000    2.76871500
 H                 -4.45215500    2.18839400    0.01455800
 H                 -4.10232700    1.67605400    3.64161400
 H                 -4.78951900    2.34066500    2.16925800
 H                 -4.07851700    0.71510400    2.13976700
 H                 -2.64529900    3.76043200    3.85928100
 H                 -1.57709400    4.25053100    2.52921000
 H                 -3.33640400    4.39889700    2.34886300
 C                  1.13894800    1.99253800   -3.33267300
 H                  2.20591100    1.91023200   -3.55677000
 H                  0.64651500    1.06287700   -3.62061100
 H                  0.70603800    2.84380600   -3.86911200
 C                  1.80257300    3.87204400   -1.28689100
 H                  1.50097300    4.31765200   -0.33891700
 H                  2.88892200    3.77106100   -1.32187800
 H                  1.47941400    4.53215600   -2.09934600
 C                  3.01650900    2.89698900    1.66107600
 H                  3.36049000    3.07725600    2.68525500
 H                  3.85190800    3.05260400    0.97403900
 H                  2.20372800    3.58455200    1.43794300
 C                  3.81104300    0.31475700    2.45991900
 H                  4.74685800    0.54505200    1.94622400
 H                  3.84544000    0.72339500    3.47608500
 H                  3.66622200   -0.76515800    2.49582800
 C                 -7.96817800   -1.53105500   -0.58124900
 C                 -6.59176900   -1.36630300   -0.76644100
 C                 -5.68729800   -2.09662500    0.02739500
 C                 -6.18885300   -3.00562900    0.96553200
 C                 -7.56116400   -3.15376700    1.15867500
 C                 -8.45357500   -2.40936200    0.38695100
 H                 -8.66086800   -0.98072400   -1.20810100
 H                 -5.48235800   -3.59107200    1.54512900
 H                 -7.93082900   -3.85322200    1.90302100
 H                 -9.52517800   -2.52166200    0.52331800
 C                 -4.18858700   -1.99629700   -0.07486800
 O                 -3.48379800   -2.99287900   -0.10823400
 O                 -3.75443600   -0.74610200   -0.07203200
 H                 -2.74020500   -0.70972500   -0.22244700
 C                 -6.13640100   -0.42040200   -1.85304300
 F                 -5.04062900   -0.86601700   -2.50780300
 F                 -5.84968100    0.81707000   -1.37916800
 F                 -7.09898200   -0.24556400   -2.79129500
 
 72 
TS9a-D3  SCF Done:  E(RM06) =  -2163.45630754
  C                 -2.49293200    0.33434900    1.27134700
 C                 -1.54461900    1.46482500    1.12823300
 C                 -1.37488900    2.11514400   -0.10528600
 C                 -0.82868400    1.92057400    2.24366300
 C                 -0.50775100    3.19696500   -0.21537200
 H                 -1.91473800    1.75125900   -0.97345000
 C                  0.05190300    2.99711500    2.12981200
 H                 -0.94750000    1.41510700    3.19856000
 C                  0.21185200    3.63906700    0.90067500
 H                 -0.37101000    3.68214100   -1.17630900
 H                  0.61623500    3.32688800    2.99783700
 H                  0.89972400    4.47527600    0.80654500
 C                 -2.81390100   -0.59360400    0.21083900
 C                 -4.17575600   -0.54037600   -0.07285300
 C                 -4.83421800    0.47384100    0.66353700
 O                 -4.14052600    1.15048600    1.50367200
 H                 -2.48908000   -0.11741000    2.26364200
 C                 -6.28698700    0.83741100    0.50201700
 C                 -6.45820000    2.29702700    0.05008400
 H                 -6.78448300    0.69526200    1.47065300
 H                 -6.75692200    0.15343000   -0.21304700
 H                 -7.52033800    2.55006400   -0.03989300
 H                 -5.99699100    2.97870500    0.77115200
 H                 -5.98424800    2.46225200   -0.92452100
 H                 -4.69865200   -1.15657200   -0.79634800
 Pd                -1.10894400   -1.51178200   -0.38188500
 P                  0.48442900   -2.73600800    0.88400100
 P                 -0.05954600   -1.00813800   -2.45669700
 C                  1.57989300   -1.47541400    1.67971000
 C                  1.09732700    0.42564600   -2.31515200
 C                  2.25722100   -0.56848800    0.85112100
 C                  1.70942600   -1.28561100    3.06323900
 C                  2.02442500    0.42001000   -1.26283600
 C                  1.04077900    1.58432500   -3.10333100
 C                  3.03799100    0.49086500    1.32177800
 O                  2.11379200   -0.73992000   -0.51478400
 C                  2.46944900   -0.22940000    3.56998400
 H                  1.20277800   -1.95223500    3.75374700
 C                  2.82568400    1.51262500   -0.92180300
 C                  1.85466400    2.68189700   -2.81553400
 H                  0.34534400    1.64497900   -3.93432200
 C                  3.12604100    0.65241800    2.70875800
 C                  3.76682800    1.35216600    0.27987100
 H                  2.55172100   -0.09208700    4.64490100
 C                  2.72578500    2.65418200   -1.72436100
 H                  1.79781400    3.57265600   -3.43568200
 H                  3.70851700    1.46648000    3.12649000
 C                  4.19994500    2.70790800    0.85529700
 C                  5.02923800    0.57769700   -0.19023700
 H                  3.32647200    3.52974000   -1.50265500
 H                  4.88841700    2.57067400    1.69503000
 H                  4.73684700    3.29512100    0.10387300
 H                  3.33864800    3.28876500    1.20150000
 H                  5.71031000    0.41124800    0.65260500
 H                  4.76036000   -0.39669800   -0.61028300
 H                  5.56027400    1.14807300   -0.96142800
 C                  1.75543700   -3.88857100    0.16344000
 H                  1.24435600   -4.70712400   -0.35565000
 H                  2.36498400   -3.34464100   -0.56197800
 H                  2.41284700   -4.30661100    0.93536400
 C                 -0.07209500   -3.76155200    2.32377800
 H                 -0.62447300   -4.61717500    1.91910300
 H                  0.75470900   -4.13645200    2.93960700
 H                 -0.76513700   -3.18577400    2.94523500
 C                  1.03617900   -2.27578400   -3.26185000
 H                  1.86705000   -2.51130800   -2.59264100
 H                  0.45780000   -3.19145800   -3.42833200
 H                  1.43850200   -1.92297900   -4.21920400
 C                 -1.11335600   -0.54357900   -3.90768600
 H                 -0.53824300   -0.30950700   -4.81190800
 H                 -1.76616300   -1.39770900   -4.11963300
 H                 -1.75376700    0.30520200   -3.64780800
 
 104 
TS6b-D3  SCF Done:  E(RM06) =  -3378.10308048
 C                 -0.87236200    3.01022300   -0.05873400
 C                 -2.17664800    2.99685200    0.58158600
 C                 -2.31884200    2.74034800    1.96071600
 C                 -3.31111600    3.30238200   -0.19320900
 C                 -3.57462400    2.80090700    2.55095300
 H                 -1.44250200    2.50008100    2.54970700
 C                 -4.56836800    3.34689800    0.40274800
 H                 -3.18982200    3.48174500   -1.25648000
 C                 -4.70078000    3.10011100    1.77084000
 H                 -3.68423200    2.61268400    3.61551400
 H                 -5.44455400    3.56249800   -0.20090700
 H                 -5.68339500    3.13597900    2.23426900
 C                  0.29108100    2.36974900    0.46754200
 C                  1.21407600    3.13357800    1.09574900
 C                  0.86371200    4.55045000    1.07067700
 O                 -0.18273700    4.88448900    0.47922500
 H                 -0.88841000    3.19741400   -1.13997800
 C                  1.75351300    5.58017900    1.72078800
 C                  1.26536700    7.01921500    1.57587900
 H                  2.75922100    5.45248800    1.29458600
 H                  1.85255500    5.29427000    2.77812300
 H                  1.95883400    7.70698000    2.07103100
 H                  1.18948700    7.30507400    0.52192000
 H                  0.27517600    7.14499700    2.02496300
 H                  2.14244400    2.77512300    1.52534200
 Pd                 0.37499000    0.36167600    0.08036800
 O                  0.75913000   -0.38187900    3.02107700
 C                 -0.44362500   -0.19831000    2.80823100
 O                 -0.97445700    0.09893200    1.65900200
 C                 -1.47969500   -0.35835100    3.91732300
 H                 -0.98887900   -0.47557600    4.88638900
 H                 -2.15683900    0.50125300    3.93999800
 H                 -2.09384900   -1.24225000    3.71011900
 O                 -1.23616200    0.91980700   -2.61746600
 C                 -1.88408600    1.86775900   -3.20054000
 O                 -1.59598400    3.07945500   -3.08568600
 C                 -3.07224200    1.45944400   -4.06268200
 H                 -3.89439600    1.18029600   -3.39489300
 H                 -3.39083100    2.28358100   -4.70631600
 H                 -2.82427500    0.58163300   -4.66955800
 P                  0.49738100   -2.06312100   -0.00703100
 P                  1.76389200    0.94053100   -1.72052700
 C                  2.04175300   -2.76977900    0.70008100
 C                  3.52879500    0.89755400   -1.20623300
 C                  3.26039200   -2.28001100    0.22762500
 C                  2.09160000   -3.68422700    1.76124000
 C                  4.04479800   -0.32432100   -0.76681700
 C                  4.37321400    2.01457600   -1.13132400
 C                  4.50367000   -2.58139600    0.78711700
 O                  3.19267800   -1.40798300   -0.84455400
 C                  3.31751100   -4.03904100    2.32607600
 H                  1.17803400   -4.10313000    2.16848300
 C                  5.32769200   -0.49530900   -0.24216100
 C                  5.66371500    1.88387600   -0.61408000
 H                  4.02545100    2.98757800   -1.46161800
 C                  4.51008000   -3.48046100    1.85844600
 C                  5.73971000   -1.91858100    0.16177700
 H                  3.34322300   -4.74255400    3.15336400
 C                  6.13405700    0.64545400   -0.16750500
 H                  6.30955200    2.75540400   -0.55501200
 H                  5.44491200   -3.75164700    2.33719400
 C                  6.94279300   -1.92243800    1.11499300
 C                  6.11572800   -2.69924500   -1.12817900
 H                  7.13778200    0.57540300    0.23779300
 H                  7.23422600   -2.94724400    1.36503500
 H                  7.81238600   -1.45633700    0.64101500
 H                  6.72449900   -1.38678500    2.04499800
 H                  6.38005300   -3.73380100   -0.88096000
 H                  5.28203900   -2.72001600   -1.83718000
 H                  6.97361400   -2.22797800   -1.62163200
 C                  0.30820700   -2.92571700   -1.62467100
 H                 -0.59999900   -2.56214400   -2.10889900
 H                  1.17106100   -2.73100300   -2.26251900
 H                  0.22563300   -4.00544600   -1.46256800
 C                 -0.82119800   -2.82548000    1.01547600
 H                 -0.91875300   -3.89358700    0.80046700
 H                 -0.59923200   -2.67814800    2.07335400
 H                 -1.75285200   -2.31745000    0.78270600
 C                  1.69164400   -0.09660900   -3.23672600
 H                  2.12023600   -1.08041800   -3.05031600
 H                  0.64251400   -0.18062700   -3.52871800
 H                  2.26006000    0.39312500   -4.03485800
 C                  1.57497600    2.62663700   -2.41601600
 H                  0.56097600    2.73524700   -2.81160700
 H                  1.73297200    3.39052800   -1.65228900
 H                  2.30218900    2.76837600   -3.22269100
 C                 -3.50483800   -0.53383400   -0.86894400
 O                 -4.07728600    0.51640600   -1.11815000
 O                 -2.38106200   -0.94771100   -1.42411300
 H                 -1.96359400   -0.17740300   -2.01925300
 C                 -4.03748600   -1.45766100    0.19548800
 C                 -4.31702600   -0.86800900    1.43344100
 C                 -4.25381600   -2.83677100    0.03087700
 C                 -4.76532700   -1.63879100    2.50448000
 H                 -4.15363200    0.19743800    1.54675300
 C                 -4.71812700   -3.60438700    1.10382200
 C                 -4.96450600   -3.01098200    2.34116200
 H                 -4.95940200   -1.16719100    3.46379800
 H                 -4.89372400   -4.66545000    0.96497400
 H                 -5.31906200   -3.61808900    3.16914600
 C                 -3.96129500   -3.53449400   -1.27339600
 F                 -4.30030800   -2.79158100   -2.34731100
 F                 -2.64663100   -3.85002800   -1.40045900
 F                 -4.63872600   -4.70474900   -1.37717900
 
 61 
Cat-PdII-1  SCF Done:  E(RM06) =  -2080.92596523
P                 -0.33898300    1.72144700    1.43669900
 P                 -0.66805500   -1.90118000    1.07674400
 C                  1.26625400    2.04665700    0.60860100
 C                  0.86395500   -2.30293400    0.14408600
 C                  2.11178100    0.95168400    0.39813500
 C                  1.65385800    3.27732300    0.06169800
 C                  1.89501200   -1.35698400    0.14799800
 C                  1.03338400   -3.43713400   -0.66163200
 C                  3.28305400    0.99673900   -0.35963100
 O                  1.70541000   -0.24860000    0.95430300
 C                  2.83459700    3.36874700   -0.67791000
 H                  1.02860400    4.15540200    0.18637100
 C                  3.05323100   -1.45113000   -0.62589500
 C                  2.18930700   -3.57933300   -1.43126100
 H                  0.25913900   -4.19533300   -0.71237800
 C                  3.63155100    2.24180100   -0.89769500
 C                  4.08008500   -0.30959900   -0.51884300
 H                  3.12722000    4.32352800   -1.10473400
 C                  3.18090000   -2.59465500   -1.42339500
 H                  2.31107000   -4.45760100   -2.05829500
 H                  4.52861400    2.34077900   -1.49975200
 C                  5.01604200   -0.26455100   -1.73708300
 C                  4.93675300   -0.52839800    0.76007300
 H                  4.05636400   -2.72350100   -2.05082800
 H                  5.74993900    0.54064900   -1.63156200
 H                  5.58529400   -1.19545400   -1.82184400
 H                  4.46576500   -0.11014000   -2.67142100
 H                  5.65633500    0.28967400    0.88007400
 H                  4.31522400   -0.56891800    1.66017000
 H                  5.49352700   -1.46978200    0.68817400
 C                  0.09315300    1.45929800    3.21283500
 H                 -0.81356300    1.21056800    3.77404500
 H                  0.81813500    0.65310300    3.32808400
 H                  0.52501300    2.37785800    3.62493300
 C                 -1.19446500    3.34264500    1.50892500
 H                 -2.12561000    3.20511500    2.06809200
 H                 -0.57683200    4.08442900    2.02651500
 H                 -1.46186200    3.68717500    0.50985000
 C                 -0.20461500   -2.10569400    2.85331600
 H                  0.65021000   -1.48116500    3.11535900
 H                 -1.05622400   -1.83095100    3.48446900
 H                  0.05695200   -3.15189900    3.04605500
 C                 -1.77617900   -3.34176500    0.82201200
 H                 -1.28531600   -4.27070700    1.13074700
 H                 -2.66914300   -3.19664000    1.43908300
 H                 -2.09155700   -3.39951500   -0.22038700
 Pd                -1.57711900    0.11002900    0.24470000
 O                 -4.48856100   -2.12803600   -1.72833200
 C                 -3.94442100   -1.31479900   -0.98670600
 O                 -2.63695400   -1.15658600   -0.99299500
 C                 -4.76010700   -0.46205000   -0.02108900
 H                 -4.47675300   -0.67949400    1.01749900
 H                 -4.56374000    0.60025400   -0.19642900
 H                 -5.82491200   -0.67210000   -0.14904300
 O                 -2.72576600    3.21364900   -2.28186200
 C                 -2.23052600    2.17163300   -1.86085100
 O                 -2.44334000    1.77109900   -0.62338700
 C                 -1.34077300    1.30676300   -2.74490100
 H                 -1.72759000    0.28382500   -2.78637600
 H                 -1.29265000    1.73068200   -3.75095800
 H                 -0.32589300    1.25703000   -2.32987300
 
 104
IN5b-1  SCF Done:  E(RM06) =  -3378.07746693
O                  2.69714800   -2.15954600    0.20007300
 C                  1.91470200   -2.45047500    1.13192600
 O                  0.65158200   -2.21339000    1.12416900
 C                  2.43981100   -3.14639400    2.37560100
 H                  3.31337700   -2.60141000    2.74720100
 H                  1.67664100   -3.21996500    3.15302200
 H                  2.77358300   -4.15551100    2.10360800
 C                 -4.29028300   -2.41152900    0.23076800
 C                 -5.62746700   -1.92462200    0.35387100
 C                 -6.03630300   -0.77959300   -0.35941300
 C                 -6.55625400   -2.57964800    1.18777100
 C                 -7.34204100   -0.30939300   -0.24148900
 H                 -5.31873900   -0.26775400   -0.99322500
 C                 -7.85851200   -2.09825700    1.30248800
 H                 -6.24592800   -3.46355100    1.73707200
 C                 -8.25629900   -0.96493100    0.58801500
 H                 -7.64541600    0.57479100   -0.79554900
 H                 -8.56578300   -2.61108300    1.94886300
 H                 -9.27374200   -0.59394500    0.67791700
 C                 -3.14351000   -2.80955800    0.12835400
 C                 -1.82136300   -3.31545400   -0.02587500
 C                 -1.38837800   -3.81739300   -1.24739500
 O                 -2.11418900   -3.67698800   -2.35893400
 C                 -0.15437300   -4.64988700   -1.43470600
 C                 -0.49495000   -6.11575200   -1.76344400
 H                  0.44682600   -4.59463300   -0.52355600
 H                  0.43691100   -4.21705000   -2.25001500
 H                  0.42931300   -6.68834800   -1.89414700
 H                 -1.07190200   -6.58001600   -0.95539400
 H                 -1.07566800   -6.19066400   -2.68791400
 H                 -1.26417900   -3.59715600    0.86181300
 H                 -2.86457200   -3.07703200   -2.16761000
 Pd                -0.42309500   -1.43448500   -0.46117900
 P                 -1.85316500    0.20952500    2.73068500
 P                  0.87786800    0.48195900   -0.72777100
 C                 -2.98080300    1.56246700    2.15005800
 C                 -0.03343400    1.93089900   -1.39701800
 C                 -2.53234300    2.44174200    1.14803200
 C                 -4.28328600    1.75627900    2.63032000
 C                 -1.00226500    2.63610100   -0.65680700
 C                  0.21759100    2.35124100   -2.71251100
 C                 -3.29048900    3.52434600    0.68482600
 O                 -1.26274800    2.20837600    0.62912300
 C                 -5.08834400    2.78489200    2.14202600
 H                 -4.68232900    1.09104400    3.38841200
 C                 -1.68315200    3.74598600   -1.18126700
 C                 -0.46726900    3.43102300   -3.26344100
 H                  0.93793300    1.81903600   -3.32049100
 C                 -4.58872300    3.66938600    1.18851200
 C                 -2.62278300    4.52863000   -0.25890200
 H                 -6.10004600    2.90794900    2.51885200
 C                 -1.40673700    4.12090200   -2.50017400
 H                 -0.26279400    3.73768500   -4.28509300
 H                 -5.21569200    4.48367600    0.84201900
 C                 -3.65127600    5.35847600   -1.04589700
 C                 -1.76362700    5.50263000    0.59879100
 H                 -1.92221800    4.96770500   -2.93957000
 H                 -4.29352100    5.92499000   -0.36519400
 H                 -3.15227000    6.09608100   -1.68126800
 H                 -4.28810000    4.73049300   -1.67860600
 H                 -2.40008300    6.05515200    1.29989500
 H                 -1.00748900    4.96529100    1.18037900
 H                 -1.24742600    6.22481300   -0.04487100
 C                 -0.82522200    1.17895900    3.95913800
 H                 -0.11842500    0.49792600    4.44798400
 H                 -0.24493000    1.95127800    3.44434900
 H                 -1.43862400    1.66422600    4.72797100
 C                 -2.92452300   -0.71333400    3.94026600
 H                 -2.28978600   -1.46834600    4.41957200
 H                 -3.36267600   -0.08790300    4.72744400
 H                 -3.72396200   -1.24427000    3.41316200
 C                  1.68434100    1.07385000    0.81640600
 H                  0.95173700    1.16551200    1.61789300
 H                  2.44861100    0.35003500    1.10693800
 H                  2.16033200    2.04401900    0.63819400
 C                  2.28994500    0.23972400   -1.87538500
 H                  2.93074100   -0.51899700   -1.42568600
 H                  1.91964400   -0.13455900   -2.83054400
 H                  2.85300800    1.16888300   -2.00640300
 C                 -2.50951600   -0.28018000   -4.05047900
 H                 -2.32560600   -0.66540700   -5.05693800
 H                 -3.48480100   -0.61909300   -3.69019500
 H                 -2.53206300    0.81533900   -4.10255900
 C                 -1.37578300   -0.69836500   -3.12052800
 O                 -1.75350400   -0.81826600   -1.87272000
 O                 -0.23263100   -0.85960000   -3.54693200
 C                  8.48140200    1.35718200    0.02470500
 C                  7.22755800    0.74829600    0.13193100
 C                  7.01825500   -0.25257300    1.10201400
 C                  8.06652600   -0.59149000    1.96439400
 C                  9.31959800    0.00669500    1.84100700
 C                  9.52919000    0.97904300    0.86406900
 H                  8.63370400    2.13949000   -0.71010100
 H                  7.88583700   -1.33914900    2.72996600
 H                 10.12542300   -0.28244200    2.50962600
 H                 10.49940200    1.45638800    0.76169200
 C                  5.71576700   -0.98114300    1.30307200
 O                  5.23824100   -1.14971800    2.41466100
 O                  5.20553400   -1.44736900    0.17295000
 H                  4.28152000   -1.83691700    0.32070700
 C                  6.12019800    1.23292700   -0.77674200
 F                  4.94359500    1.36276300   -0.11364100
 F                  5.89937700    0.42011200   -1.82911000
 F                  6.40337900    2.45481900   -1.29164100
 
 104
IN5b-2  SCF Done:  E(RM06) =  -3378.07925777
P                 -3.09486000   -1.74871200   -0.23829800
 P                 -1.01009400    0.24097100    3.22814600
 C                 -3.81148100   -0.14374600   -0.77656100
 C                 -1.85060200    1.88003900    3.01356900
 C                 -3.64392300    1.05652800   -0.04668700
 C                 -4.55508900   -0.09744800   -1.96333200
 C                 -2.69346400    2.08153500    1.89912000
 C                 -1.70927500    2.93984200    3.91510300
 C                 -4.26014800    2.25130400   -0.44401700
 O                 -2.85464400    0.98158700    1.07053500
 C                 -5.14039100    1.08896800   -2.39918400
 H                 -4.68905100   -0.99469700   -2.55510200
 C                 -3.32170200    3.30183600    1.63835400
 C                 -2.35595400    4.15893800    3.70414300
 H                 -1.08075600    2.82300600    4.79125800
 C                 -4.99864400    2.24099000   -1.63485700
 C                 -4.15045300    3.53985900    0.37492100
 H                 -5.71361500    1.10808200   -3.32136500
 C                 -3.13740700    4.33577600    2.56937900
 H                 -2.23372600    4.97176900    4.41480000
 H                 -5.47156000    3.15889300   -1.97052200
 C                 -3.45819500    4.63338200   -0.48073000
 C                 -5.57351200    4.01560700    0.76792100
 H                 -3.61402400    5.29609400    2.39698100
 H                 -4.02954100    4.84090700   -1.39249800
 H                 -3.37394300    5.57109700    0.07916100
 H                 -2.45055100    4.31954900   -0.77283700
 H                 -6.18655500    4.20467500   -0.11959100
 H                 -6.08378500    3.26365400    1.37955800
 H                 -5.53203100    4.94786900    1.34065500
 C                 -3.66214800   -2.01497600    1.48802600
 H                 -3.55082600   -3.07901000    1.70862100
 H                 -3.05629500   -1.43646600    2.18839800
 H                 -4.71481800   -1.72436300    1.57835600
 C                 -4.03108300   -3.01567300   -1.18783400
 H                 -3.70921900   -3.97990900   -0.78849400
 H                 -5.11240200   -2.89610700   -1.05776900
 H                 -3.77926500   -2.97700700   -2.25070300
 C                  0.32921000    0.40098200    1.94414900
 H                  0.92986900    1.30667700    2.08542600
 H                  0.97924200   -0.47630800    2.00864300
 H                 -0.10699300    0.42337900    0.94131600
 Pd                -0.83293200   -2.05890900   -0.75528400
 O                 -0.56499800    0.85359600   -1.66482300
 C                 -0.95417600    0.15597200   -2.62302400
 O                 -1.21794200   -1.10564100   -2.53838300
 C                 -1.11639900    0.76029000   -4.00459000
 H                 -1.69330400    0.11239800   -4.66791400
 H                 -1.59834400    1.73944600   -3.92607600
 H                 -0.11578700    0.90676400   -4.42799500
 O                 -2.01003500   -4.64748700    0.68561000
 C                 -0.99913400   -4.20936600    1.24064200
 O                 -0.34765300   -3.12801300    0.90988300
 C                 -0.37472800   -4.95269200    2.41718600
 H                 -1.16550400   -5.34538500    3.06306600
 H                  0.19310200   -5.81080900    2.03512600
 H                  0.29788500   -4.31495500    2.99551500
 C                  3.04933800   -2.03585700    0.70378900
 C                  3.94068300   -1.99586100    1.81640700
 C                  4.48889900   -0.77359000    2.25838200
 C                  4.29238700   -3.18446800    2.49006200
 C                  5.36378700   -0.75021300    3.34177400
 H                  4.22148100    0.14484600    1.74784200
 C                  5.16649100   -3.14839200    3.57324500
 H                  3.87579000   -4.12961400    2.15426900
 C                  5.70601300   -1.93289700    4.00324200
 H                  5.77943800    0.19812800    3.67183600
 H                  5.42788600   -4.07201700    4.08282900
 H                  6.38872000   -1.90796200    4.84827800
 C                  2.28839400   -2.06476100   -0.24788200
 C                  1.45563500   -2.19719700   -1.39362800
 C                  1.10686700   -3.47086200   -1.84183700
 O                  1.32710800   -4.55269600   -1.08954600
 C                  0.61892100   -3.77122100   -3.22948000
 H                  0.26418800   -2.83778300   -3.67349200
 H                  1.41982000   -1.37404600   -2.10190200
 C                  0.00700700    0.51569600    4.76142200
 H                 -0.63304600    0.58264900    5.64802800
 H                  0.64474700   -0.36781300    4.88328500
 H                  0.65506800    1.39888100    4.71405900
 H                  1.50174800   -4.08719800   -3.80671900
 C                 -0.45755200   -4.86025200   -3.30957400
 H                 -0.75514700   -5.00819700   -4.35336600
 H                 -0.09341700   -5.81531500   -2.92000700
 H                 -1.34651400   -4.57865800   -2.73544200
 C                  5.56694200    3.66842100   -1.25185300
 C                  4.31628500    3.04350700   -1.22691000
 C                  3.77012900    2.52952900   -2.42059500
 C                  4.51296800    2.62714800   -3.60287700
 C                  5.75130900    3.26589900   -3.62416000
 C                  6.27701900    3.79342100   -2.44561400
 H                  5.99236400    4.04670900   -0.32942400
 H                  4.09797800    2.19816300   -4.50902100
 H                  6.30408200    3.34465800   -4.55595700
 H                  7.24382700    4.28832400   -2.44710100
 C                  2.43354600    1.84562100   -2.52469100
 O                  2.28004900    0.84026900   -3.20591900
 O                  1.47078600    2.47268600   -1.86839300
 H                  0.63156600    1.90281200   -1.86774900
 C                  3.61876900    2.91591900    0.10985800
 F                  3.02637300    1.70723300    0.26672400
 F                  2.67658400    3.85778300    0.30746300
 F                  4.50131900    3.03666900    1.13571800
 H                  1.59970000   -4.25470500   -0.19641500
 
 